data_TH5_00001 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.0819 _cell_length_b 26.5137 _cell_length_c 16.2789 _cell_angle_alpha 162.2178 _cell_angle_beta 68.2108 _cell_angle_gamma 117.1176 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.333372560 0.797822710 0.428916830 C2 C 0.049996290 0.640756720 0.454999840 C3 C 0.294621540 0.981389590 0.602827200 C4 C 0.276526510 1.135808480 0.821561340 C5 C 0.228730860 0.855476840 0.669837150 C6 C 0.276525840 1.264302000 1.078551020 C7 C 0.049998850 0.512261620 0.198009850 C8 C 0.294616210 1.238508490 1.117072540 C9 C 0.458984370 0.873347840 0.558983800 C10 C 0.140121720 0.556155890 0.177587180 C11 C 0.333370280 1.035626170 0.904530460 C12 C 0.312401770 1.085716330 0.900081190 C13 C 0.673563310 0.909284240 0.595036710 C14 C 0.312405010 0.956992230 0.642628650 C15 C 0.565365070 0.826912230 0.448350480 C16 C 0.228731710 0.726750930 0.412384070 C17 C 0.140118170 0.813285120 0.691846510 C18 C 0.565360680 1.084016530 0.962578190 C19 C 0.458982760 1.002069280 0.816433960 C20 C 0.673560480 1.037768340 0.852016350 C21 C 0.894745440 1.080838440 0.901220320 C22 C 0.894746850 0.940084970 0.619705510 C23 C -0.134220020 0.284906820 -0.035479630 C24 C -0.134230430 0.425674310 0.246050970 C25 C 0.239504430 1.454610810 1.274993330 C26 C 0.239494980 1.313844290 0.993464070 N1 N 0.258169270 1.166954860 0.792498700 N2 N 0.258165570 1.415863140 1.290321250 N3 N 0.783271050 0.867393740 0.492936700 N4 N 0.783263460 1.116281990 0.990740330 N5 N -0.041382720 0.342332410 -0.032128060 N6 N -0.041380650 0.591239920 0.465690870 O1 O 0.986077920 0.896700830 0.517687440 O2 O 0.986082940 1.154739250 1.033756200 O3 O -0.210271810 0.134917490 -0.244106240 O4 O -0.210300480 0.392968480 0.271981420 O5 O 0.224185480 1.589275400 1.468295510 O6 O 0.224155070 1.331222640 0.952205260 H1 H 0.333371900 0.697906340 0.229085500 H2 H 0.294461020 0.882747200 0.404715260 H3 H 0.294447750 1.338797760 1.316831380 H4 H 0.139297380 0.455699000 -0.022339280 H5 H 0.333363590 1.135532590 1.104351850 H6 H 0.566355110 0.727616190 0.249584690 H7 H 0.139296060 0.911763690 0.889794730 H8 H 0.566345280 1.183640290 1.161671720 H9 H -0.042559790 0.248119350 -0.219131980 H10 H -0.042566690 0.682613670 0.649855440 H11 H 0.784686250 1.209308480 1.176557840 H12 H 0.784691710 0.774838810 0.307590840 H13 H 0.257912430 1.075337860 0.608090690 H14 H 0.257922430 1.509835200 1.477084330 #END data_TH5_00002 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.0348 _cell_length_b 10.4938 _cell_length_c 32.3268 _cell_angle_alpha 90.0 _cell_angle_beta 138.6883 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.168395680 1.042702370 0.298605520 C2 C 0.466245380 0.986714600 0.411987440 C3 C 0.125402630 1.243627350 0.321035700 C4 C 0.125589900 1.376845760 0.324088080 C5 C 0.312357910 1.088432560 0.328007530 C6 C 0.163352060 1.450614370 0.310235300 C7 C 0.428483550 0.912942900 0.425839100 C8 C 0.200969020 1.391241740 0.293317630 C9 C 0.116068110 1.021706380 0.231990080 C10 C 0.331970370 0.927275450 0.390434480 C11 C 0.238283870 1.179226180 0.272968470 C12 C 0.200505130 1.259707920 0.290423130 C13 C -0.000660000 0.932391420 0.128224800 C14 C 0.162672910 1.185806080 0.304299710 C15 C 0.039314560 0.940541220 0.187474280 C16 C 0.274528190 1.014529870 0.341885090 C17 C 0.407534930 1.074897270 0.362715250 C18 C 0.114883140 1.088142310 0.159755920 C19 C 0.153900490 1.095604630 0.218112650 C20 C 0.037105750 1.006152580 0.114373040 C21 C -0.081452840 0.917553450 0.006765080 C22 C -0.122821340 0.836747850 0.021939860 C23 C 0.585335510 0.804620440 0.513043780 C24 C 0.626705180 0.885443920 0.497873350 C25 C 0.126921440 1.650985130 0.330002860 C26 C 0.085561470 1.570173860 0.345182900 N1 N 0.088928740 1.439917700 0.340709270 N2 N 0.162080550 1.582817980 0.313875780 N3 N -0.078052400 0.852131500 0.081670370 N4 N -0.004891870 0.995014510 0.054838360 N5 N 0.489485850 0.826405160 0.475260070 N6 N 0.562633340 0.969302460 0.448424110 O1 O -0.189750620 0.765045700 -0.015899010 O2 O -0.113928500 0.913187960 -0.043719360 O3 O 0.633609530 0.727667340 0.555093080 O4 O 0.709448230 0.875838590 0.527288500 O5 O 0.128388770 1.765929420 0.332131940 O6 O 0.052579260 1.617790810 0.359965290 H1 H 0.139034540 0.985339370 0.309377570 H2 H 0.095997070 1.187401780 0.331848370 H3 H 0.230031690 1.449226310 0.282686620 H4 H 0.303448500 0.869702610 0.401545500 H5 H 0.267651680 1.236583930 0.262199860 H6 H 0.009542180 0.883030410 0.197719430 H7 H 0.437475160 1.131532310 0.352377680 H8 H 0.143581610 1.144828760 0.148555980 H9 H 0.463233910 0.772455180 0.485816610 H10 H 0.590920930 1.021906590 0.438977690 H11 H 0.021602950 1.047692030 0.044146670 H12 H -0.106093430 0.798266550 0.090987140 H13 H 0.061426910 1.387912380 0.350853340 H14 H 0.189106590 1.637355720 0.304005860 #END data_TH5_00003 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 43.6585 _cell_length_b 21.6174 _cell_length_c 10.3545 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.772460790 0.380250700 0.598609690 C2 C 0.823219350 0.550032300 0.636420420 C3 C 0.718918750 0.374766870 0.708553940 C4 C 0.689237720 0.398996810 0.718173710 C5 C 0.783283400 0.487943510 0.542555960 C6 C 0.680441850 0.449001100 0.640363050 C7 C 0.832016060 0.500028170 0.714227510 C8 C 0.701318040 0.474828870 0.552854420 C9 C 0.774707780 0.366038470 0.454304670 C10 C 0.816285600 0.443669370 0.705882020 C11 C 0.756182490 0.472794950 0.454604480 C12 C 0.730566750 0.450632360 0.543984400 C13 C 0.784923210 0.305549360 0.264133400 C14 C 0.739378320 0.400536880 0.621933860 C15 C 0.784169980 0.311045000 0.398935440 C16 C 0.792095470 0.437849360 0.620505810 C17 C 0.798683070 0.543731900 0.550180920 C18 C 0.766572590 0.411106300 0.243232810 C19 C 0.765897130 0.416133820 0.376352460 C20 C 0.776129470 0.355554550 0.186322120 C21 C 0.786244150 0.295542600 -0.013340660 C22 C 0.795878350 0.240764810 0.071898270 C23 C 0.873597560 0.561683820 0.814602550 C24 C 0.863959190 0.616463970 0.729375360 C25 C 0.628349260 0.449765800 0.735951450 C26 C 0.637985630 0.394991160 0.821197380 N1 N 0.667729140 0.374760300 0.803883550 N2 N 0.650690350 0.471626010 0.653155900 N3 N 0.794270480 0.251169200 0.203402150 N4 N 0.777236820 0.348037740 0.052670110 N5 N 0.856551850 0.508365560 0.798640270 N6 N 0.839513250 0.605228470 0.647909600 O1 O 0.804242660 0.192182100 0.026492720 O2 O 0.786576930 0.292592040 -0.129758480 O3 O 0.894611120 0.565305960 0.890006050 O4 O 0.876940240 0.665727130 0.733785000 O5 O 0.603001400 0.471924800 0.741470050 O6 O 0.620667190 0.371519410 0.897747040 H1 H 0.779301010 0.341369320 0.659112950 H2 H 0.725496620 0.336049700 0.769227910 H3 H 0.694278310 0.513530970 0.493066450 H4 H 0.823278530 0.405247460 0.766548870 H5 H 0.749344200 0.511678940 0.394104680 H6 H 0.791024370 0.272056790 0.458294800 H7 H 0.792058340 0.582726300 0.490377480 H8 H 0.759812790 0.449537590 0.182123390 H9 H 0.863169360 0.472666000 0.855443970 H10 H 0.833424180 0.641749640 0.592345300 H11 H 0.770952920 0.383745870 -0.004780350 H12 H 0.800690700 0.214659150 0.258332330 H13 H 0.673750080 0.338646250 0.860725470 H14 H 0.644006250 0.507726560 0.597608850 #END data_TH5_00004 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.3875 _cell_length_b 12.2378 _cell_length_c 17.2854 _cell_angle_alpha 90.0 _cell_angle_beta 129.3745 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.309504520 0.317539470 0.303248460 C2 C 0.167576270 0.626014830 0.292363690 C3 C 0.182100210 0.145330600 0.242313950 C4 C 0.082776210 0.092463390 0.163886040 C5 C 0.190051300 0.477543640 0.215185490 C6 C 0.008287700 0.143703350 0.070503250 C7 C 0.242067030 0.574778120 0.385746550 C8 C 0.033043560 0.247865150 0.055451730 C9 C 0.363109400 0.343523580 0.255281710 C10 C 0.290717090 0.474242810 0.393615150 C11 C 0.171647420 0.412371520 0.130423890 C12 C 0.131255440 0.299461230 0.133264080 C13 C 0.508639080 0.350826560 0.240978030 C14 C 0.205879680 0.248127690 0.226815060 C15 C 0.472504830 0.321519040 0.294886310 C16 C 0.264674630 0.426212780 0.308736650 C17 C 0.141656120 0.576773560 0.206747890 C18 C 0.323456840 0.424062240 0.108030370 C19 C 0.288487820 0.394859980 0.161731540 C20 C 0.434153940 0.402073220 0.147598820 C21 C 0.580670450 0.411987700 0.128479520 C22 C 0.662266880 0.355852740 0.230774110 C23 C 0.222405910 0.725433950 0.469674860 C24 C 0.140794990 0.781557770 0.367374740 C25 C -0.122107240 -0.014340310 0.001276090 C26 C -0.040512100 -0.070467940 0.103575870 N1 N 0.054768920 -0.011150470 0.175515170 N2 N -0.089526720 0.088108460 -0.005379480 N3 N 0.617979210 0.330523590 0.277463240 N4 N 0.473691240 0.429799950 0.096575300 N5 N 0.265444850 0.626703030 0.468918350 N6 N 0.121154200 0.725960090 0.288025000 O1 O 0.758225450 0.335557870 0.267332550 O2 O 0.608644410 0.438441600 0.079807830 O3 O 0.246826390 0.765278870 0.545105800 O4 O 0.097212480 0.868154060 0.357574520 O5 O -0.208486550 -0.057214470 -0.068074850 O6 O -0.058917020 -0.160099420 0.119457790 H1 H 0.367425610 0.277699450 0.375861500 H2 H 0.239197630 0.104947300 0.314311850 H3 H -0.025186450 0.286813730 -0.017125350 H4 H 0.348274480 0.435262230 0.466258680 H5 H 0.113725990 0.452218590 0.057814420 H6 H 0.530834860 0.281881900 0.367106710 H7 H 0.083891850 0.617123550 0.134814990 H8 H 0.266467670 0.463767760 0.035679800 H9 H 0.319092180 0.590688220 0.536864330 H10 H 0.067209910 0.763940140 0.221099000 H11 H 0.420866640 0.466850190 0.029046470 H12 H 0.672734810 0.293572200 0.344804700 H13 H 0.107735480 -0.049177540 0.242537700 H14 H -0.144135590 0.124078740 -0.073230030 #END data_TH5_00005 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.7768 _cell_length_b 11.0842 _cell_length_c 53.5286 _cell_angle_alpha 90.0 _cell_angle_beta 161.4802 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.001559690 0.478524930 0.669976190 C2 C -0.406631800 0.695571280 0.460126720 C3 C 0.283426420 0.584997640 0.803081960 C4 C 0.376208390 0.675288230 0.857035760 C5 C -0.214125800 0.626932340 0.578855300 C6 C 0.304000420 0.751130480 0.841874440 C7 C -0.334429330 0.619726960 0.475285760 C8 C 0.138934220 0.736763890 0.772742550 C9 C -0.066067690 0.409751000 0.661584020 C10 C -0.201184880 0.547121460 0.542748540 C11 C -0.132078750 0.618887740 0.641915830 C12 C 0.048251680 0.647424470 0.719807640 C13 C -0.129336920 0.237331680 0.658209850 C14 C 0.120591090 0.571443550 0.734997140 C15 C -0.061322680 0.286347390 0.667494450 C16 C -0.141789990 0.550953010 0.594042910 C17 C -0.345671220 0.698891020 0.512412860 C18 C -0.205829020 0.438106340 0.637147680 C19 C -0.138411990 0.485729460 0.646392350 C20 C -0.201555030 0.313171900 0.643043110 C21 C -0.270133380 0.138999520 0.638864480 C22 C -0.191026740 0.055919430 0.655476170 C23 C -0.529505650 0.686909320 0.353602390 C24 C -0.608592320 0.770003270 0.336999700 C25 C 0.564093420 0.861744380 0.966948440 C26 C 0.643190920 0.778668180 0.983553970 N1 N 0.540759880 0.692816830 0.926536920 N2 N 0.400883520 0.839735200 0.897167190 N3 N -0.127810940 0.113608230 0.663598630 N4 N -0.267713960 0.260522070 0.634215380 N5 N -0.399053560 0.619317930 0.421679290 N6 N -0.538928550 0.766230420 0.392310540 O1 O -0.184975410 -0.052102710 0.660965830 O2 O -0.329960140 0.100194360 0.630528760 O3 O -0.578546380 0.681519500 0.309970090 O4 O -0.723508990 0.833852200 0.279540600 O5 O 0.639950930 0.940552840 1.011964010 O6 O 0.784943240 0.788270770 1.042400380 H1 H 0.057702540 0.419551760 0.681763050 H2 H 0.340501180 0.526762890 0.815381400 H3 H 0.084214940 0.795953580 0.761567740 H4 H -0.146175660 0.488729060 0.553937670 H5 H -0.188231040 0.677863280 0.630123330 H6 H -0.005708870 0.226844580 0.679219690 H7 H -0.402456420 0.757915770 0.500128890 H8 H -0.262026970 0.496021060 0.625390260 H9 H -0.348192420 0.564998500 0.431838670 H10 H -0.592338350 0.821457430 0.380579960 H11 H -0.320277030 0.314145910 0.623244510 H12 H -0.076089690 0.057697460 0.674522870 H13 H 0.594591840 0.638748650 0.938288670 H14 H 0.350435140 0.895194680 0.887027350 #END data_TH5_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 12.0925 _cell_length_b 14.1396 _cell_length_c 15.3355 _cell_angle_alpha 90.0 _cell_angle_beta 99.7954 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.192906610 0.280818100 0.418617810 C2 C -0.008132520 0.184376270 0.176003760 C3 C 0.194859040 0.177162670 0.559124950 C4 C 0.218629370 0.089282970 0.600292350 C5 C 0.157113740 0.178774000 0.288111670 C6 C 0.261345130 0.015473490 0.554809580 C7 C -0.050846990 0.258187330 0.221483800 C8 C 0.280331900 0.029465620 0.468111160 C9 C 0.304950310 0.305386440 0.390721750 C10 C 0.011074250 0.292340010 0.300799230 C11 C 0.271960370 0.144217840 0.334441000 C12 C 0.256635840 0.116421490 0.427975670 C13 C 0.465411930 0.400820180 0.375987790 C14 C 0.213844990 0.190364960 0.473541320 C15 C 0.363141390 0.389606790 0.406162940 C16 C 0.114321080 0.252716920 0.333675220 C17 C 0.096550740 0.144638730 0.209788290 C18 C 0.448611940 0.241917300 0.315142260 C19 C 0.347741920 0.231445020 0.345153730 C20 C 0.508124410 0.327013980 0.330499750 C21 C 0.675527510 0.421925090 0.313192720 C22 C 0.628735790 0.502777880 0.363020150 C23 C -0.223168420 0.267430850 0.108042870 C24 C -0.176380500 0.186566710 0.058224730 C25 C 0.268243870 -0.092182730 0.683323780 C26 C 0.221441890 -0.011329430 0.733145790 N1 N 0.201028810 0.072218820 0.686425120 N2 N 0.283773080 -0.070760900 0.598318790 N3 N 0.527416440 0.484229690 0.389790550 N4 N 0.610154670 0.341257040 0.301670310 N5 N -0.155328090 0.295602310 0.185455700 N6 N -0.072580250 0.152626290 0.097350730 O1 O 0.677525090 0.577104310 0.377522460 O2 O 0.763308550 0.428886250 0.286197390 O3 O -0.312963990 0.303485810 0.081052050 O4 O -0.227201590 0.155243670 -0.010264970 O5 O 0.289716830 -0.168870060 0.716522110 O6 O 0.203911510 -0.020657830 0.807849470 H1 H 0.159690600 0.338211240 0.453981800 H2 H 0.161817790 0.233834970 0.594918010 H3 H 0.313418100 -0.028136750 0.433486290 H4 H -0.022754500 0.349501410 0.335490800 H5 H 0.305169400 0.086825450 0.299071660 H6 H 0.330815720 0.447180630 0.441308060 H7 H 0.128857420 0.087528970 0.174062580 H8 H 0.482413560 0.185223160 0.279860650 H9 H -0.187264570 0.348943510 0.217554360 H10 H -0.042828360 0.099359200 0.063768000 H11 H 0.642065060 0.288590480 0.268728220 H12 H 0.497631340 0.538163170 0.422535760 H13 H 0.170197770 0.124844860 0.720105230 H14 H 0.314647160 -0.124732370 0.566314550 #END data_TH5_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 28.6239 _cell_length_b 10.6855 _cell_length_c 16.7366 _cell_angle_alpha 90.0 _cell_angle_beta 87.7521 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.081696430 0.639051010 0.354722990 C2 C 0.183827940 0.681783300 0.534851590 C3 C 0.096568500 0.757561700 0.220259540 C4 C 0.125899170 0.776641820 0.152347680 C5 C 0.157033620 0.593998630 0.412478700 C6 C 0.167705930 0.709035570 0.142628900 C7 C 0.142021030 0.749385920 0.544572450 C8 C 0.180226430 0.622281620 0.200812840 C9 C 0.073979530 0.497576490 0.352182270 C10 C 0.107565720 0.738993710 0.487736910 C11 C 0.159069120 0.513931210 0.336737350 C12 C 0.151075740 0.604033560 0.267658120 C13 C 0.030519630 0.304849370 0.354898480 C14 C 0.109192940 0.671760180 0.277393680 C15 C 0.031528040 0.435837480 0.358387080 C16 C 0.115151580 0.661725660 0.422215930 C17 C 0.191224790 0.603712620 0.468285650 C18 C 0.115184200 0.300553530 0.338948510 C19 C 0.115861940 0.429846980 0.342448890 C20 C 0.072326220 0.237242110 0.345185380 C21 C 0.029485670 0.035422970 0.347521160 C22 C -0.016311550 0.109483660 0.358164330 C23 C 0.167679210 0.843015600 0.671176940 C24 C 0.213479510 0.768967500 0.660524200 C25 C 0.186889760 0.814008970 0.013291030 C26 C 0.141093810 0.888076250 0.023940820 N1 N 0.114834370 0.861983620 0.092978620 N2 N 0.195820160 0.731023300 0.074152290 N3 N -0.011308630 0.238025350 0.360842820 N4 N 0.069677270 0.107059860 0.342030180 N5 N 0.136150460 0.825913540 0.611688480 N6 N 0.217134220 0.694949940 0.592861700 O1 O -0.053902080 0.058330090 0.363757180 O2 O 0.030048530 -0.077429390 0.344232850 O3 O 0.160016620 0.911177720 0.727704560 O4 O 0.243976730 0.775449840 0.708171330 O5 O 0.213070760 0.827858020 -0.044348130 O6 O 0.129122810 0.963642880 -0.024821590 H1 H 0.049188730 0.691619470 0.362282240 H2 H 0.064281640 0.810376150 0.227206160 H3 H 0.212666550 0.570432700 0.192714120 H4 H 0.075326740 0.791733310 0.495824300 H5 H 0.191577850 0.461365920 0.329183880 H6 H -0.001035130 0.487286010 0.365918660 H7 H 0.223710890 0.551780460 0.461326460 H8 H 0.147346990 0.247331280 0.331443300 H9 H 0.106136810 0.875307880 0.619519810 H10 H 0.247502510 0.646714650 0.586649520 H11 H 0.099578700 0.056961300 0.335030160 H12 H -0.041786590 0.285569520 0.367881110 H13 H 0.084758390 0.911513670 0.099173980 H14 H 0.226121550 0.682902400 0.066305700 #END data_TH5_00008 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.6143 _cell_length_b 11.0234 _cell_length_c 20.694 _cell_angle_alpha 90.0 _cell_angle_beta 103.3065 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.322945560 0.452710970 0.252267940 C2 C 0.396438720 0.231111640 0.118310710 C3 C 0.260562620 0.344285630 0.326476020 C4 C 0.259396780 0.257111280 0.375447590 C5 C 0.397013460 0.309390620 0.226954750 C6 C 0.311550950 0.188790040 0.402277110 C7 C 0.344286340 0.299435100 0.091480480 C8 C 0.364924740 0.207569050 0.380161700 C9 C 0.377052220 0.531067660 0.285960440 C10 C 0.318446730 0.373133380 0.132820780 C11 C 0.419468330 0.326267360 0.301920950 C12 C 0.365678660 0.293787860 0.331809610 C13 C 0.431717910 0.714410180 0.324075320 C14 C 0.313430570 0.362234290 0.304932580 C15 C 0.378072750 0.656125660 0.291441180 C16 C 0.344765940 0.377835430 0.200076440 C17 C 0.422809240 0.236413800 0.186510170 C18 C 0.482436730 0.519416220 0.345121500 C19 C 0.429301610 0.462623760 0.312836480 C20 C 0.483873300 0.646090790 0.350900820 C21 C 0.542659520 0.831874690 0.391450440 C22 C 0.485526130 0.906715940 0.362062150 C23 C 0.341260900 0.221964820 -0.021766360 C24 C 0.398389350 0.147109390 0.007626430 C25 C 0.258289400 0.077208420 0.476203690 C26 C 0.201155090 0.152045090 0.446809090 N1 N 0.207307320 0.235400800 0.398910410 N2 N 0.308336390 0.103051510 0.450882160 N3 N 0.435203680 0.840190720 0.330980030 N4 N 0.536237200 0.707845760 0.382942790 N5 N 0.319579560 0.291394890 0.023374470 N6 N 0.420608680 0.159051600 0.075347110 O1 O 0.484974200 1.015952480 0.366033100 O2 O 0.589702450 0.878758550 0.419915130 O3 O 0.317246320 0.219823460 -0.080243820 O4 O 0.421965680 0.082592590 -0.026361510 O5 O 0.259064430 0.001282570 0.518431580 O6 O 0.154327540 0.138459800 0.464542320 H1 H 0.282392460 0.505835950 0.231404510 H2 H 0.219941460 0.396692640 0.306033140 H3 H 0.405047990 0.154195360 0.401254410 H4 H 0.278071240 0.425659280 0.111551050 H5 H 0.460021680 0.273139630 0.322779450 H6 H 0.337950160 0.709856760 0.270850610 H7 H 0.463180290 0.183166820 0.206778700 H8 H 0.523062410 0.467373640 0.366061790 H9 H 0.281916540 0.340219670 0.003280200 H10 H 0.458265210 0.109191860 0.094004460 H11 H 0.574261630 0.659725480 0.402569780 H12 H 0.397903800 0.890742570 0.311856480 H13 H 0.169283990 0.284028290 0.379995970 H14 H 0.345638990 0.053014410 0.470722650 #END data_TH5_00009 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.4394 _cell_length_b 11.7415 _cell_length_c 17.4984 _cell_angle_alpha 90.0 _cell_angle_beta 86.3395 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.088874550 0.401213900 0.641243520 C2 C 0.242763190 0.427744630 0.494302620 C3 C 0.094174730 0.285795980 0.767582400 C4 C 0.119097090 0.273216220 0.837778810 C5 C 0.183411460 0.480334400 0.605946470 C6 C 0.161002750 0.350258910 0.858836890 C7 C 0.200857410 0.350705380 0.473242660 C8 C 0.178031050 0.439959520 0.809719670 C9 C 0.067320870 0.524027680 0.646249140 C10 C 0.149936170 0.338623770 0.518987350 C11 C 0.166430470 0.543798090 0.680215090 C12 C 0.153214620 0.451746640 0.740543300 C13 C 0.000154300 0.678043970 0.639532890 C14 C 0.111232390 0.374566020 0.719447870 C15 C 0.013066870 0.561856470 0.632390860 C16 C 0.141430440 0.403153950 0.584849620 C17 C 0.233793020 0.492788190 0.561129210 C18 C 0.096922120 0.716023680 0.674520160 C19 C 0.109302740 0.601210950 0.667342520 C20 C 0.042060600 0.755088150 0.660585600 C21 C -0.025212780 0.917446110 0.654656800 C22 C -0.071118710 0.833048050 0.631591770 C23 C 0.260069620 0.292909400 0.357167010 C24 C 0.305978680 0.377296400 0.380241350 C25 C 0.171083070 0.249374910 0.981785160 C26 C 0.125180280 0.164972290 0.958713980 N1 N 0.103467580 0.185256790 0.888396760 N2 N 0.184645210 0.334497220 0.929188890 N3 N -0.053841080 0.720650280 0.626224770 N4 N 0.027338500 0.869896970 0.667004200 N5 N 0.211586330 0.287754760 0.406304220 N6 N 0.292761200 0.436997160 0.447096400 O1 O -0.118844790 0.863415610 0.619117700 O2 O -0.034697190 1.018122830 0.661411600 O3 O 0.266217910 0.235420940 0.300036050 O4 O 0.350377920 0.390102920 0.342339590 O5 O 0.193552860 0.241340660 1.041738210 O6 O 0.109410920 0.086612140 0.999442060 H1 H 0.056290330 0.341308200 0.624867300 H2 H 0.061770040 0.225692180 0.751826870 H3 H 0.210507360 0.499129970 0.826565310 H4 H 0.117770840 0.278741840 0.502171670 H5 H 0.199017150 0.603702090 0.696586000 H6 H -0.019682620 0.502924490 0.616062700 H7 H 0.266505490 0.552187010 0.576915670 H8 H 0.129053210 0.776373140 0.690785120 H9 H 0.181716490 0.231778190 0.390355630 H10 H 0.323416270 0.492280160 0.461567920 H11 H 0.057154100 0.926553040 0.682166090 H12 H -0.084547140 0.666035560 0.610971620 H13 H 0.073264380 0.128939430 0.873969110 H14 H 0.214959970 0.389456680 0.945179480 #END data_TH5_00010 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 17.2454 _cell_length_b 15.1563 _cell_length_c 18.42 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.038042170 0.560895740 0.720556910 C2 C 0.159461850 0.467467150 0.909753260 C3 C 0.024705250 0.452885850 0.611417220 C4 C -0.002721360 0.371742230 0.585537910 C5 C 0.047223140 0.474697920 0.832451020 C6 C -0.042338190 0.314305000 0.632254160 C7 C 0.199077970 0.524906260 0.863039280 C8 C -0.054567670 0.337950090 0.704898900 C9 C -0.035619460 0.601608710 0.752313190 C10 C 0.162331920 0.557327270 0.800656060 C11 C -0.035276640 0.454595820 0.807016260 C12 C -0.027301630 0.418159770 0.729993400 C13 C -0.132758500 0.712765230 0.772743770 C14 C 0.012385420 0.475701590 0.683192300 C15 C -0.063967190 0.685436760 0.739079780 C16 C 0.086911330 0.532239170 0.785651540 C17 C 0.083055990 0.442387850 0.894135980 C18 C -0.143237600 0.570508250 0.832566440 C19 C -0.075306800 0.544069100 0.799116180 C20 C -0.172372710 0.655331030 0.819463880 C21 C -0.274358740 0.767215180 0.842702840 C22 C -0.230961550 0.830133000 0.791525010 C23 C 0.316620280 0.520156740 0.940543570 C24 C 0.273224290 0.457227120 0.991714130 C25 C -0.059743430 0.204446260 0.533785920 C26 C -0.016339240 0.267363620 0.482611590 N1 N 0.008144030 0.345526880 0.513701260 N2 N -0.068597890 0.234262230 0.604196880 N3 N -0.163841690 0.796534130 0.761275640 N4 N -0.240578710 0.685276430 0.851781750 N5 N 0.275007210 0.548096260 0.880694630 N6 N 0.198263360 0.436835350 0.971189190 O1 O -0.254214270 0.903674360 0.778884440 O2 O -0.333772920 0.788333510 0.872688610 O3 O 0.382447980 0.543286400 0.952155710 O4 O 0.302900630 0.427919770 1.045952950 O5 O -0.084211070 0.133995740 0.513529250 O6 O -0.004638230 0.249327990 0.419721560 H1 H 0.068848160 0.605558190 0.684233240 H2 H 0.055301280 0.496871310 0.574803660 H3 H -0.085303320 0.293008050 0.740612420 H4 H 0.193517150 0.601755660 0.764849170 H5 H -0.066077850 0.409933570 0.843343680 H6 H -0.033748420 0.730409140 0.703007130 H7 H 0.052904570 0.397893040 0.930656150 H8 H -0.174349620 0.526560120 0.868827680 H9 H 0.304356630 0.589530140 0.847474260 H10 H 0.170397750 0.395306100 1.005433150 H11 H -0.269831280 0.644536980 0.885652330 H12 H -0.135875370 0.838748670 0.727676910 H13 H 0.036663020 0.386309450 0.479321270 H14 H -0.097303990 0.192094130 0.637284470 #END data_TH5_00011 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.0899 _cell_length_b 15.8115 _cell_length_c 21.369 _cell_angle_alpha 90.0 _cell_angle_beta 45.0866 _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 0.608892000 0.054629090 0.233934770 C2 C 0.793499950 -0.193430390 0.198010190 C3 C 0.548063420 0.092408180 0.142216630 C4 C 0.463645420 0.073512890 0.121528740 C5 C 0.582842960 -0.098307840 0.257797100 C6 C 0.358958970 0.005349150 0.162793070 C7 C 0.898185580 -0.125267460 0.156748520 C8 C 0.338584730 -0.043992010 0.224786210 C9 C 0.478400850 0.063729880 0.334415690 C10 C 0.844413660 -0.043154130 0.166220860 C11 C 0.415148390 -0.071523470 0.310303230 C12 C 0.422375030 -0.024904700 0.244813890 C13 C 0.331312830 0.128633900 0.476189250 C14 C 0.527248370 0.043383330 0.203476280 C15 C 0.457828030 0.129993280 0.384066470 C16 C 0.687718160 -0.030021810 0.216459180 C17 C 0.634927730 -0.179554310 0.248790770 C18 C 0.248356740 -0.006407640 0.466639390 C19 C 0.373527690 -0.004558510 0.375755490 C20 C 0.226632400 0.060467940 0.517454590 C21 C 0.070110130 0.124182980 0.665519740 C22 C 0.184786310 0.198854380 0.620315550 C23 C 1.120221420 -0.220125750 0.093206040 C24 C 1.005543420 -0.294797730 0.138400470 C25 C 0.288534250 0.033200380 0.080234630 C26 C 0.403223700 0.107867030 0.035025950 N1 N 0.480241310 0.120882220 0.060270320 N2 N 0.277451480 -0.011160910 0.140203390 N3 N 0.305210910 0.193789300 0.529317900 N4 N 0.102432630 0.061739850 0.609255230 N5 N 1.054892670 -0.141993890 0.106865860 N6 N 0.852100690 -0.274033520 0.186801480 O1 O 0.169990060 0.257609930 0.661812300 O2 O -0.040238780 0.120736460 0.744674610 O3 O 1.257606700 -0.229530320 0.048964520 O4 O 1.047390130 -0.366414700 0.131802850 O5 O 0.213775000 0.014925340 0.064145850 O6 O 0.424028480 0.151794260 -0.018734590 H1 H 0.690295590 0.107630200 0.201849050 H2 H 0.628805720 0.145314740 0.109898440 H3 H 0.257256120 -0.096619890 0.256350040 H4 H 0.926423240 0.009172760 0.134001860 H5 H 0.333754000 -0.124528750 0.342386830 H6 H 0.538185580 0.183060330 0.352775050 H7 H 0.554858420 -0.232758390 0.280459890 H8 H 0.166647410 -0.058877270 0.499235740 H9 H 1.131881960 -0.093400240 0.076677280 H10 H 0.777896250 -0.323886070 0.216200710 H11 H 0.025860430 0.012947590 0.639993640 H12 H 0.379836700 0.243441680 0.500458700 H13 H 0.555435360 0.170297530 0.029918670 H14 H 0.201436890 -0.060185550 0.169455240 #END data_TH5_00012 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 19.3031 _cell_length_b 10.8861 _cell_length_c 21.9294 _cell_angle_alpha 90.0 _cell_angle_beta 88.3264 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.821986980 0.130838580 0.043242380 C2 C 0.949789330 0.314376170 -0.092693910 C3 C 0.867442170 0.121164860 0.153716190 C4 C 0.888653860 0.185619570 0.205236150 C5 C 0.869183240 0.314496080 -0.006944870 C6 C 0.888654860 0.314391120 0.205234530 C7 C 0.949786880 0.185605910 -0.092694160 C8 C 0.867446270 0.378842360 0.153712440 C9 C 0.750186620 0.185496900 0.033610690 C10 C 0.909142910 0.121152360 -0.049455650 C11 C 0.821989240 0.369158410 0.043238610 C12 C 0.846593810 0.314503990 0.103057290 C13 C 0.627528590 0.185612910 0.017143830 C14 C 0.846591490 0.185499660 0.103059380 C15 C 0.689377070 0.121161230 0.025449220 C16 C 0.869181940 0.185493030 -0.006944070 C17 C 0.909146740 0.378833530 -0.049456100 C18 C 0.689379280 0.378835690 0.025439090 C19 C 0.750187640 0.314501500 0.033606750 C20 C 0.627529860 0.314383810 0.017137850 C21 C 0.501097290 0.320530100 0.000171320 C22 C 0.501096380 0.179467060 0.000175650 C23 C 1.032862500 0.179455510 -0.181091670 C24 C 1.032870160 0.320520280 -0.181087890 C25 C 0.932031860 0.320541070 0.310549340 C26 C 0.932036000 0.179476660 0.310549190 N1 N 0.910165750 0.125283170 0.257473910 N2 N 0.910169000 0.374730880 0.257470760 N3 N 0.564817440 0.125274000 0.008727830 N4 N 0.564820530 0.374722820 0.008713950 N5 N 0.990997850 0.125266880 -0.136535170 N6 N 0.990997950 0.374711760 -0.136538190 O1 O 0.448889570 0.120707170 -0.006830950 O2 O 0.448889390 0.379290510 -0.006828010 O3 O 1.067155630 0.120691500 -0.217598430 O4 O 1.067176080 0.379281170 -0.217586530 O5 O 0.949959810 0.379305700 0.354028940 O6 O 0.949974170 0.120715190 0.354026370 H1 H 0.821986500 0.030709480 0.043241960 H2 H 0.867632880 0.021482140 0.154188450 H3 H 0.867642220 0.478525120 0.154181550 H4 H 0.909514250 0.021469600 -0.049849590 H5 H 0.821992910 0.469287510 0.043234900 H6 H 0.688811420 0.021478300 0.025378010 H7 H 0.909517740 0.478516360 -0.049852890 H8 H 0.688815960 0.478518620 0.025357740 H9 H 0.991526980 0.032277160 -0.137104490 H10 H 0.991534310 0.467701430 -0.137103640 H11 H 0.564007660 0.467712690 0.008603450 H12 H 0.564004570 0.032284200 0.008618390 H13 H 0.910453910 0.032293300 0.258148920 H14 H 0.910451220 0.467720800 0.258146850 #END data_TH5_00013 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 18.2878 _cell_length_b 12.0209 _cell_length_c 23.1258 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.877135850 0.249190070 0.334972450 C2 C 0.930275380 0.596528540 0.317844230 C3 C 0.793333740 0.191542720 0.420862350 C4 C 0.725558530 0.202459900 0.448549340 C5 C 0.848534440 0.440940020 0.307857450 C6 C 0.671981010 0.273018820 0.425439380 C7 C 0.983853770 0.525970510 0.340952090 C8 C 0.686123450 0.332736790 0.374619420 C9 C 0.854136660 0.216371480 0.273756830 C10 C 0.969479310 0.412168500 0.347495030 C11 C 0.777979670 0.379775860 0.292202300 C12 C 0.753163100 0.321476940 0.347572530 C13 C 0.853660060 0.109220240 0.185910980 C14 C 0.806836940 0.250788720 0.370723630 C15 C 0.880691090 0.127965370 0.241763270 C16 C 0.902208910 0.370254670 0.331008370 C17 C 0.862264680 0.553361420 0.301252900 C18 C 0.773487220 0.269161510 0.195516500 C19 C 0.800464120 0.287060170 0.250603910 C20 C 0.800086500 0.179782940 0.162799160 C21 C 0.797081700 0.072630300 0.071171980 C22 C 0.855771160 -0.004665710 0.096489210 C23 C 1.070624640 0.683042430 0.352315840 C24 C 1.011928420 0.760338940 0.327006690 C25 C 0.585701640 0.226530330 0.504588550 C26 C 0.644396030 0.149242540 0.529907100 N1 N 0.709136070 0.144666170 0.499181720 N2 N 0.605349420 0.281349630 0.454415500 N3 N 0.878544230 0.021341190 0.151838960 N4 N 0.774766140 0.158034550 0.107067120 N5 N 1.050725700 0.572490460 0.356875300 N6 N 0.946939740 0.709169080 0.312107600 O1 O 0.880035710 -0.082497060 0.069654660 O2 O 0.772442400 0.059183160 0.023249690 O3 O 1.129851350 0.717088710 0.367088800 O4 O 1.022250250 0.858785000 0.320700520 O5 O 0.526688930 0.238163950 0.527187860 O6 O 0.634286580 0.096493540 0.573603490 H1 H 0.918797660 0.194327200 0.352941450 H2 H 0.834433640 0.136697180 0.439109170 H3 H 0.644275040 0.387135590 0.357089230 H4 H 1.011330520 0.358266410 0.365430910 H5 H 0.736321710 0.434645520 0.274233320 H6 H 0.922160990 0.072848480 0.259250060 H7 H 0.821166640 0.608697910 0.283408280 H8 H 0.732014220 0.323292460 0.177220860 H9 H 1.089958350 0.522566950 0.373625810 H10 H 0.908788060 0.761151210 0.295488170 H11 H 0.736073420 0.208276250 0.089796110 H12 H 0.917232660 -0.030320040 0.167945060 H13 H 0.747291690 0.093405660 0.516390990 H14 H 0.566121350 0.331984310 0.438244810 #END data_TH5_00014 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 23.4288 _cell_length_b 23.4288 _cell_length_c 23.4288 _cell_angle_alpha 117.6471 _cell_angle_beta 117.6471 _cell_angle_gamma 117.6471 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.042964460 0.830302030 0.691030030 C2 C -0.212938410 0.633196010 0.623747220 C3 C 0.089366440 0.753303720 0.642990750 C4 C 0.040086440 0.652495870 0.552205230 C5 C -0.170691880 0.648476720 0.551272120 C6 C -0.092330620 0.531335550 0.424519150 C7 C -0.080523200 0.754357060 0.751432830 C8 C -0.175606340 0.510855390 0.387486160 C9 C -0.008180620 0.834512410 0.625686900 C10 C 0.007119260 0.822762240 0.778858730 C11 C -0.202102530 0.606068530 0.454719680 C12 C -0.126161030 0.610877370 0.477706000 C13 C 0.000339770 0.929457160 0.606540560 C14 C 0.006495740 0.732257420 0.605622280 C15 C 0.062260110 0.942168770 0.680044440 C16 C -0.038037040 0.769855430 0.679188170 C17 C -0.257856010 0.580309030 0.523348390 C18 C -0.202711750 0.699727750 0.424546340 C19 C -0.140838220 0.713133930 0.497771170 C20 C -0.132078320 0.808299370 0.478857860 C21 C -0.129490310 0.900491920 0.453142010 C22 C 0.015567160 1.033215830 0.593014410 C23 C -0.117874770 0.744289200 0.832117660 C24 C -0.262931780 0.611554900 0.692240110 C25 C -0.063907980 0.443438060 0.363491390 C26 C 0.081148590 0.576161850 0.503369150 N1 N 0.119365970 0.668540380 0.584786790 N2 N -0.137143780 0.433835700 0.337442110 N3 N 0.066804880 1.034826280 0.656639470 N4 N -0.189710050 0.800125910 0.409300290 N5 N -0.040138750 0.803259830 0.848257300 N6 N -0.296645110 0.568560020 0.600914600 O1 O 0.079668330 1.128959320 0.643177940 O2 O -0.186232860 0.885658490 0.386769960 O3 O -0.075483090 0.793043360 0.921186050 O4 O -0.341389910 0.549717540 0.664771140 O5 O -0.109992990 0.354233000 0.282548340 O6 O 0.155913990 0.597530360 0.538966580 H1 H 0.145927540 0.924513470 0.790316200 H2 H 0.192026870 0.846729110 0.741586950 H3 H -0.277956120 0.416696780 0.288398670 H4 H 0.109428690 0.916481720 0.878034840 H5 H -0.305067560 0.511856860 0.355436830 H6 H 0.164806130 1.036395900 0.778797350 H7 H -0.360556090 0.486448230 0.424839210 H8 H -0.305178610 0.606376010 0.325618870 H9 H 0.055202410 0.890655400 0.940943020 H10 H -0.392546780 0.480961660 0.509186170 H11 H -0.285275190 0.713262880 0.316968100 H12 H 0.162483800 1.122949910 0.748720380 H13 H 0.215209300 0.755500520 0.676644050 H14 H -0.232543080 0.345812270 0.244883420 #END data_TH5_00015 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 20.8089 _cell_length_b 43.6061 _cell_length_c 10.7193 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.389928240 0.520991100 0.867461390 C2 C 0.402970050 0.525197730 1.267927710 C3 C 0.400115900 0.467306090 0.763198880 C4 C 0.375945950 0.437449900 0.751575020 C5 C 0.346136490 0.514447270 1.077478640 C6 C 0.321932890 0.428457430 0.820637740 C7 C 0.456982100 0.534191240 1.198866690 C8 C 0.292034620 0.449311380 0.901399130 C9 C 0.330442710 0.540324620 0.838907050 C10 C 0.455385430 0.533275380 1.068236330 C11 C 0.289965650 0.504348760 0.995278440 C12 C 0.316205560 0.478732970 0.912313160 C13 C 0.267941930 0.579870070 0.740129960 C14 C 0.370315460 0.487741880 0.843123680 C15 C 0.326466690 0.564425940 0.755400150 C16 C 0.400246620 0.523456290 1.008292520 C17 C 0.347301930 0.515279240 1.206434020 C18 C 0.218386700 0.546434400 0.893605220 C19 C 0.276332290 0.531316750 0.908097800 C20 C 0.213929990 0.570879230 0.809198250 C21 C 0.146976820 0.611218030 0.710604450 C22 C 0.206145190 0.621067830 0.634946380 C23 C 0.518088330 0.545700080 1.391946200 C24 C 0.458921490 0.535845240 1.467601260 C25 C 0.325220630 0.376193870 0.729531720 C26 C 0.384392990 0.386044090 0.653883730 N1 N 0.404162630 0.415954060 0.672387190 N2 N 0.299532830 0.398534080 0.806172270 N3 N 0.261321110 0.604305200 0.657233170 N4 N 0.156692510 0.586889270 0.791032620 N5 N 0.511322920 0.543897320 1.263910550 N6 N 0.406692600 0.526478340 1.397690790 O1 O 0.204210520 0.642005670 0.561362020 O2 O 0.095745930 0.623946330 0.700035180 O3 O 0.566899270 0.554383760 1.441516790 O4 O 0.458441510 0.536314960 1.580201930 O5 O 0.303004290 0.350684790 0.722091020 O6 O 0.411479360 0.368740660 0.583427440 H1 H 0.431927690 0.527983950 0.813762650 H2 H 0.441952580 0.474036070 0.709312380 H3 H 0.250249780 0.442118360 0.954440750 H4 H 0.497459260 0.540285850 1.015653120 H5 H 0.247968570 0.497356610 1.048985670 H6 H 0.367990390 0.571567950 0.701478650 H7 H 0.305751180 0.508368090 1.260773100 H8 H 0.176288330 0.539656830 0.946618260 H9 H 0.550701700 0.550464260 1.215299500 H10 H 0.368064640 0.520053900 1.448821800 H11 H 0.117273780 0.580657930 0.840249440 H12 H 0.299912290 0.611061430 0.606708510 H13 H 0.443210670 0.422113060 0.621922000 H14 H 0.260567420 0.391706310 0.855440000 #END data_TH5_00016 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.8395 _cell_length_b 13.9432 _cell_length_c 42.389 _cell_angle_alpha 90.0 _cell_angle_beta 157.879 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.412721770 0.662973220 0.544205310 C2 C 0.548291350 0.796945360 0.488895230 C3 C 0.643829610 0.747019420 0.653146250 C4 C 0.657094430 0.829154820 0.675574740 C5 C 0.303908170 0.784587620 0.476090140 C6 C 0.480534780 0.909313330 0.622570160 C7 C 0.724843100 0.716785640 0.541896970 C8 C 0.290533310 0.907421310 0.547083130 C9 C 0.076847760 0.640943930 0.457400210 C10 C 0.690075560 0.670396070 0.561996070 C11 C 0.085960740 0.811323890 0.446108610 C12 C 0.278826440 0.826065820 0.525431140 C13 C -0.369070630 0.545252290 0.347487790 C14 C 0.455700740 0.745761720 0.578530760 C15 C -0.055930470 0.553420610 0.429416110 C16 C 0.480783800 0.704284400 0.529189310 C17 C 0.336774920 0.830801780 0.455933240 C18 C -0.409232630 0.713815920 0.323348770 C19 C -0.100032540 0.721246310 0.404298270 C20 C -0.545630640 0.625408300 0.294481010 C21 C -1.013531000 0.530527190 0.178709940 C22 C -0.820116480 0.442718880 0.236775650 C23 C 0.984966150 0.725759180 0.557561920 C24 C 0.791577420 0.813577620 0.499506000 C25 C 0.679932040 0.999035100 0.720132540 C26 C 0.873364230 0.911227190 0.778200160 N1 N 0.842896620 0.834198010 0.750055160 N2 N 0.500881740 0.989476670 0.647379240 N3 N -0.514239270 0.458732630 0.316155780 N4 N -0.856261700 0.614006260 0.213472660 N5 N 0.932435530 0.685581270 0.573254610 N6 N 0.590413300 0.840856000 0.470577370 O1 O -0.929276080 0.365382850 0.214201890 O2 O -1.283826350 0.526349060 0.107766550 O3 O 1.169426860 0.694455190 0.587161160 O4 O 0.814946080 0.855444690 0.480745510 O5 O 0.685231300 1.071090720 0.737284110 O6 O 1.039842090 0.910130300 0.843734140 H1 H 0.550009710 0.600643570 0.585419380 H2 H 0.781425850 0.685350670 0.694622980 H3 H 0.154790880 0.969857090 0.506500200 H4 H 0.827879080 0.608402680 0.603086510 H5 H -0.051317920 0.873653640 0.404894580 H6 H 0.078694380 0.490930110 0.469943450 H7 H 0.201219930 0.892909170 0.414959630 H8 H -0.547960840 0.775424460 0.281809600 H9 H 1.061536320 0.627774610 0.611610430 H10 H 0.464540090 0.898826270 0.432389370 H11 H -0.986717620 0.671255910 0.174467620 H12 H -0.389692550 0.400212880 0.353703570 H13 H 0.971765930 0.776870740 0.788981050 H14 H 0.374728130 1.047915770 0.609748730 #END data_TH5_00017 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.0116 _cell_length_b 14.9996 _cell_length_c 25.2141 _cell_angle_alpha 90.0 _cell_angle_beta 142.3918 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.371977100 0.776103910 0.549386030 C2 C 0.349855990 0.490899610 0.559115800 C3 C 0.366216250 0.839568890 0.451152960 C4 C 0.272639440 0.846841780 0.367571830 C5 C 0.211059680 0.633300640 0.489508080 C6 C 0.102906860 0.805176990 0.297053010 C7 C 0.519586440 0.532563550 0.629635730 C8 C 0.026576530 0.756193610 0.310041990 C9 C 0.228802040 0.809125530 0.534811840 C10 C 0.534636770 0.625240280 0.629866580 C11 C 0.057850900 0.698993070 0.418876240 C12 C 0.119858750 0.749352590 0.392748640 C13 C 0.107144830 0.895698180 0.560997570 C14 C 0.289896420 0.791094210 0.463394640 C15 C 0.253364390 0.872880860 0.583055960 C16 C 0.381097570 0.675039860 0.560154420 C17 C 0.194989920 0.541866940 0.488750670 C18 C -0.086269480 0.789502470 0.441952570 C19 C 0.058763730 0.767383250 0.464167480 C20 C -0.062583960 0.854029510 0.490483000 C21 C -0.195933020 0.941322640 0.514167750 C22 C -0.010000540 0.986966540 0.591415390 C23 C 0.670592040 0.387730750 0.704695750 C24 C 0.484659560 0.342087890 0.627439230 C25 C 0.077200970 0.860668080 0.194984920 C26 C 0.263143420 0.906304290 0.272236880 N1 N 0.343435510 0.894877450 0.351657890 N2 N 0.014642270 0.814166020 0.215053410 N3 N 0.124554850 0.959503830 0.607459180 N4 N -0.204233500 0.878782690 0.470863750 N5 N 0.670000790 0.479260650 0.698234560 N6 N 0.341207810 0.398552900 0.561631810 O1 O 0.015734200 1.042843350 0.634765050 O2 O -0.325108170 0.959184450 0.493152410 O3 O 0.807047220 0.346120760 0.766486210 O4 O 0.466213180 0.262450710 0.624860100 O5 O -0.007502130 0.865370480 0.122052650 O6 O 0.333364670 0.949020340 0.263667570 H1 H 0.503957660 0.808499540 0.604220940 H2 H 0.497525690 0.872080980 0.505300740 H3 H -0.104891450 0.724196190 0.255012030 H4 H 0.666667280 0.656836260 0.684776020 H5 H -0.074123730 0.666591150 0.364044760 H6 H 0.384193900 0.905535710 0.637762900 H7 H 0.064236730 0.508958250 0.434482560 H8 H -0.218216740 0.757643910 0.387488130 H9 H 0.793485140 0.508405690 0.749621530 H10 H 0.219556910 0.367523900 0.511165280 H11 H -0.327608470 0.849269660 0.420114170 H12 H 0.246320260 0.990163300 0.658558150 H13 H 0.465904110 0.925323280 0.401949100 H14 H -0.108037320 0.784446130 0.163494650 #END data_TH5_00018 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 21.9216 _cell_length_b 38.7935 _cell_length_c 10.8859 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.707755670 0.911037210 0.119157180 C2 C 0.544541110 0.945052120 -0.064384170 C3 C 0.727863370 0.844969810 0.128831830 C4 C 0.737230610 0.814155470 0.064376530 C5 C 0.647488420 0.923592220 -0.064503460 C6 C 0.737229200 0.814155890 -0.064396950 C7 C 0.544542710 0.945052990 0.064388020 C8 C 0.727858690 0.844970380 -0.128849520 C9 C 0.757128660 0.934253660 0.064497970 C10 C 0.596452370 0.934231670 0.128842850 C11 C 0.707752340 0.911038270 -0.119166230 C12 C 0.718646290 0.875266680 -0.064510560 C13 C 0.841467160 0.973921210 0.064381870 C14 C 0.718648940 0.875266350 0.064495710 C15 C 0.798941750 0.953918410 0.128834570 C16 C 0.647489660 0.923592260 0.064501530 C17 C 0.596449500 0.934230690 -0.128842200 C18 C 0.798935370 0.953922610 -0.128843760 C19 C 0.757126080 0.934255240 -0.064508560 C20 C 0.841463390 0.973923710 -0.064390980 C21 C 0.928400700 1.014808470 -0.070537450 C22 C 0.928403390 1.014806680 0.070527700 C23 C 0.438430890 0.967180880 0.070537850 C24 C 0.438427110 0.967176940 -0.070529040 C25 C 0.756364360 0.751162300 -0.070546230 C26 C 0.756361030 0.751161430 0.070520300 N1 N 0.746724740 0.782910710 0.124714230 N2 N 0.746720970 0.782911200 -0.124737240 N3 N 0.884588160 0.994200550 0.124721630 N4 N 0.884579240 0.994206370 -0.124730930 N5 N 0.491909110 0.956025020 0.124727610 N6 N 0.491907810 0.956026270 -0.124721000 O1 O 0.964301300 1.031689320 0.129288430 O2 O 0.964303140 1.031687720 -0.129298770 O3 O 0.394620250 0.976323470 0.129302460 O4 O 0.394610950 0.976312130 -0.129291090 O5 O 0.764249660 0.725150080 -0.129311420 O6 O 0.764237330 0.725147880 0.129282960 H1 H 0.707755730 0.911037630 0.219287780 H2 H 0.727951960 0.844688400 0.228516050 H3 H 0.727941970 0.844689000 -0.228533790 H4 H 0.595978550 0.934330090 0.228527100 H5 H 0.707747840 0.911039070 -0.219296830 H6 H 0.799332920 0.954099090 0.228519000 H7 H 0.595974730 0.934330420 -0.228526520 H8 H 0.799319980 0.954107510 -0.228528190 H9 H 0.491230080 0.956169140 0.217718740 H10 H 0.491225400 0.956166470 -0.217712060 H11 H 0.885137580 0.994469850 -0.217722210 H12 H 0.885146840 0.994463670 0.217712820 H13 H 0.746839660 0.782504430 0.217705480 H14 H 0.746841080 0.782505760 -0.217728540 #END data_TH5_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 14.5685 _cell_length_b 17.2549 _cell_length_c 12.3642 _cell_angle_alpha 90.0 _cell_angle_beta 58.6297 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.318093520 0.898780860 0.429379480 C2 C 0.445345630 0.676770580 0.445455670 C3 C 0.198094280 0.903733360 0.330672770 C4 C 0.104775040 0.878257650 0.335322000 C5 C 0.302292720 0.770131190 0.520497320 C6 C 0.035015560 0.826396400 0.429984070 C7 C 0.515106270 0.728631850 0.350796960 C8 C 0.058504010 0.799954860 0.520093220 C9 C 0.272604720 0.930874910 0.563038470 C10 C 0.477923480 0.801689070 0.341209090 C11 C 0.188989570 0.802799710 0.604571990 C12 C 0.150781170 0.825389280 0.514808210 C13 C 0.245434380 1.023255070 0.722818940 C14 C 0.220665610 0.877345510 0.419976550 C15 C 0.294016730 1.002607440 0.594914480 C16 C 0.372178530 0.822085640 0.425665690 C17 C 0.338326870 0.697910420 0.530631550 C18 C 0.154435630 0.898829530 0.784337070 C19 C 0.202722000 0.878919000 0.657872570 C20 C 0.175680990 0.971392390 0.817481550 C21 C 0.144400440 1.064190600 0.986607060 C22 C 0.220815330 1.121002840 0.882908320 C23 C 0.665834610 0.634830890 0.269032480 C24 C 0.589410930 0.578015310 0.372721480 C25 C -0.087690000 0.824891350 0.347130990 C26 C -0.011266540 0.881698580 0.243426240 N1 N 0.078249530 0.903041820 0.247633270 N2 N -0.056883360 0.802578550 0.431004680 N3 N 0.264259890 1.094811180 0.760108610 N4 N 0.129140260 0.994343980 0.943484370 N5 N 0.620900290 0.705175270 0.268119610 N6 N 0.485767510 0.604715730 0.451492880 O1 O 0.241107960 1.184007370 0.907682830 O2 O 0.101016590 1.079869780 1.097772500 O3 O 0.758536130 0.618748190 0.193953430 O4 O 0.618437860 0.514594570 0.384018960 O5 O -0.168801900 0.801610710 0.354232780 O6 O -0.028701530 0.905740000 0.164119870 H1 H 0.372338810 0.939105900 0.355773110 H2 H 0.251560570 0.943885790 0.257006790 H3 H 0.003970230 0.759811980 0.592979600 H4 H 0.532583920 0.841404170 0.267584450 H5 H 0.134750900 0.762470730 0.678175640 H6 H 0.347888800 1.043180390 0.522370340 H7 H 0.284984560 0.657334720 0.603566270 H8 H 0.100315340 0.859106960 0.858351390 H9 H 0.672224420 0.742009490 0.199270780 H10 H 0.436335190 0.566646370 0.519351320 H11 H 0.078585130 0.957506420 1.012902050 H12 H 0.314457860 1.132873190 0.692808160 H13 H 0.127865650 0.940489560 0.178701570 H14 H -0.108025480 0.765132160 0.498797990 #END data_TH5_00020 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.3368 _cell_length_b 10.9818 _cell_length_c 49.2507 _cell_angle_alpha 96.4018 _cell_angle_beta 35.8633 _cell_angle_gamma 63.572 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.660142910 0.934961470 0.266309030 C2 C 1.739744430 0.482542730 0.077183720 C3 C -0.180404790 1.447901870 0.470826020 C4 C -0.572404410 1.755485610 0.566210180 C5 C 1.058714950 0.882826540 0.196492290 C6 C -0.572410070 1.883138660 0.566211820 C7 C 1.739764060 0.354882110 0.077178390 C8 C -0.180411490 1.703338790 0.470829120 C9 C 0.716676500 0.940418680 0.225395040 C10 C 1.396367840 0.492765880 0.137337540 C11 C 0.660138650 1.171207570 0.266310870 C12 C 0.205009060 1.399960960 0.377047110 C13 C 0.813366370 0.857227440 0.155475870 C14 C 0.205010730 1.272079330 0.377045810 C15 C 0.764603950 0.835348220 0.190733340 C16 C 1.058726650 0.754940260 0.196489190 C17 C 1.396335730 0.748221910 0.137346180 C18 C 0.764646020 1.090751970 0.190724870 C19 C 0.716688800 1.068291790 0.225392710 C20 C 0.813394370 0.984859340 0.155470150 C21 C 0.913004400 0.905116010 0.083411640 C22 C 0.912990790 0.765290370 0.083414290 C23 C 2.441823980 -0.063740740 -0.045822230 C24 C 2.441776720 0.076125150 -0.045808710 C25 C -1.373696210 2.387366600 0.761193690 C26 C -1.373674020 2.247518720 0.761190410 N1 N -0.969846670 1.942750280 0.662920920 N2 N -0.969856990 2.190031200 0.662924490 N3 N 0.862786360 0.754831330 0.119731630 N4 N 0.862858710 1.002062800 0.119716790 N5 N 2.087963280 0.090470810 0.016177240 N6 N 2.087951030 0.337749450 0.016179990 O1 O 0.954136490 0.671590050 0.053656520 O2 O 0.954077060 0.927956290 0.053669630 O3 O 2.731767650 -0.292364990 -0.096626680 O4 O 2.731644140 -0.035949240 -0.096591180 O5 O -1.704513330 2.651280410 0.841701130 O6 O -1.704453190 2.394909430 0.841693470 H1 H 0.660160300 0.835694220 0.266304980 H2 H -0.183984720 1.351312720 0.471695930 H3 H -0.183994190 1.804380530 0.471701710 H4 H 1.399510990 0.392104760 0.136786620 H5 H 0.660153920 1.270455510 0.266308920 H6 H 0.765027570 0.736163400 0.190415850 H7 H 1.399472340 0.845192980 0.136796580 H8 H 0.765120050 1.189165330 0.190397100 H9 H 2.092496540 -0.004373740 0.015380130 H10 H 2.092430010 0.427298220 0.015397780 H11 H 0.863496790 1.093691910 0.119254020 H12 H 0.863442730 0.662090270 0.119264810 H13 H -0.974966710 1.853755880 0.664171150 H14 H -0.975013230 2.285416830 0.664180400 #END data_TH5_00021 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.3571 _cell_length_b 18.4877 _cell_length_c 12.1507 _cell_angle_alpha 90.0 _cell_angle_beta 105.0722 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.391679310 1.308957400 0.819720280 C2 C 0.365502310 1.080474910 0.766358590 C3 C 0.420792560 1.380785310 0.663749770 C4 C 0.410197310 1.402682690 0.549571920 C5 C 0.341389700 1.205115430 0.730387980 C6 C 0.365054080 1.381036900 0.472216260 C7 C 0.410644400 1.102119730 0.843716740 C8 C 0.330459730 1.337469390 0.508956690 C9 C 0.344497960 1.334725500 0.853483650 C10 C 0.421102920 1.175811770 0.864333180 C11 C 0.308131990 1.268896180 0.676557340 C12 C 0.341216850 1.316099940 0.621795570 C13 C 0.296589560 1.394408980 0.967199720 C14 C 0.386441220 1.337786100 0.699291560 C15 C 0.343321170 1.375139570 0.948540370 C16 C 0.386613930 1.226799610 0.807883830 C17 C 0.330768950 1.132498290 0.709534320 C18 C 0.252988190 1.331819660 0.793757890 C19 C 0.299272850 1.313038460 0.775990640 C20 C 0.251446330 1.372759280 0.889849240 C21 C 0.199951430 1.433272670 1.003436190 C22 C 0.249403940 1.456986770 1.088172500 C23 C 0.437606920 0.974654660 0.884434350 C24 C 0.388157000 0.950943360 0.799682480 C25 C 0.387435750 1.446899870 0.314260630 C26 C 0.436890330 1.470607170 0.398999000 N1 N 0.443519100 1.446008030 0.509304720 N2 N 0.356071110 1.404076380 0.359455460 N3 N 0.293269590 1.435077550 1.061618660 N4 N 0.205820340 1.393136340 0.911781160 N5 N 0.444103840 1.048526390 0.898318480 N6 N 0.356655650 1.006597270 0.748473210 O1 O 0.249629690 1.492276290 1.171899290 O2 O 0.158978180 1.448816630 1.016557700 O3 O 0.468446490 0.931473230 0.935037660 O4 O 0.377801300 0.888007950 0.779666010 O5 O 0.376972530 1.464629450 0.215256580 O6 O 0.467631970 1.508082060 0.370591100 H1 H 0.426781380 1.325786900 0.879871540 H2 H 0.455846960 1.397842150 0.722943230 H3 H 0.295624240 1.321011170 0.448385170 H4 H 0.456159710 1.191993000 0.924379570 H5 H 0.273030810 1.252061100 0.616408350 H6 H 0.378046670 1.392173670 1.008942050 H7 H 0.295933730 1.115168090 0.649819660 H8 H 0.217822030 1.315334200 0.734404650 H9 H 0.476860790 1.063331990 0.954423070 H10 H 0.324216790 0.990142720 0.692844680 H11 H 0.172903510 1.377901180 0.856675130 H12 H 0.325551810 1.451102560 1.118234700 H13 H 0.476279710 1.462060280 0.564169810 H14 H 0.323630540 1.388873940 0.302600580 #END data_TH5_00022 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.7803 _cell_length_b 12.0341 _cell_length_c 15.0337 _cell_angle_alpha 99.2329 _cell_angle_beta 99.6335 _cell_angle_gamma 135.9159 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.856518580 0.105211610 0.664398470 C2 C 1.180419080 0.204498870 0.927716130 C3 C 0.627090280 0.088301660 0.676926740 C4 C 0.597715820 0.172644140 0.721531550 C5 C 1.106549860 0.296864890 0.826743040 C6 C 0.742669130 0.344870040 0.793883700 C7 C 1.035471460 0.032275320 0.855363710 C8 C 0.917147300 0.432931300 0.821708770 C9 C 0.993073570 0.234440300 0.626234460 C10 C 0.925602160 -0.007435690 0.768202360 C11 C 1.124787230 0.423952610 0.798302510 C12 C 0.944939140 0.348710510 0.777313310 C13 C 1.121398740 0.330471460 0.508643930 C14 C 0.799724140 0.176174530 0.704828930 C15 C 0.984204960 0.195926350 0.531757100 C16 C 0.961337500 0.124329370 0.754260750 C17 C 1.215658170 0.337200080 0.912985370 C18 C 1.274270620 0.540551580 0.676537110 C19 C 1.138293020 0.406977180 0.698718140 C20 C 1.266358250 0.502694960 0.580997060 C21 C 1.405404710 0.609743840 0.463172320 C22 C 1.246610970 0.421079310 0.383913570 C23 C 1.104854790 -0.070987600 0.956049350 C24 C 1.263631620 0.117676170 1.035313800 C25 C 0.541221540 0.349272510 0.814507840 C26 C 0.382429430 0.160600610 0.735254440 N1 N 0.426446480 0.090053330 0.696143530 N2 N 0.707239390 0.423676820 0.836300660 N3 N 1.119015250 0.298789620 0.414587930 N4 N 1.399827110 0.632411480 0.554748140 N5 N 1.005387670 -0.095567480 0.873120480 N6 N 1.286179740 0.238054840 1.013272840 O1 O 1.235027770 0.383298360 0.300820900 O2 O 1.526097050 0.729145090 0.446105980 O3 O 1.070233580 -0.188818090 0.966025610 O4 O 1.361278250 0.157022840 1.111332530 O5 O 0.521327240 0.426273640 0.854632590 O6 O 0.230237620 0.080405790 0.709357450 H1 H 0.743809520 -0.028707100 0.608140200 H2 H 0.513951330 -0.045034330 0.620992840 H3 H 1.028424660 0.566234060 0.877795070 H4 H 0.813733560 -0.141182160 0.712660430 H5 H 1.237500430 0.557867440 0.854564970 H6 H 0.872580470 0.063047680 0.475206150 H7 H 1.328210040 0.470097140 0.969458100 H8 H 1.387076670 0.674312400 0.732005390 H9 H 0.901210240 -0.220545020 0.821538720 H10 H 1.391337460 0.361813120 1.066190480 H11 H 1.505352830 0.757416990 0.606215450 H12 H 1.015191510 0.175054490 0.361561640 H13 H 0.320428700 -0.034350010 0.644016960 H14 H 0.810572590 0.548019780 0.888661320 #END data_TH5_00023 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 14.9246 _cell_length_b 14.9647 _cell_length_c 12.1875 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.903884280 0.827719700 0.275245600 C2 C 0.818313330 1.091551030 0.181127440 C3 C 0.916652230 0.707903000 0.121237250 C4 C 0.956348050 0.681842370 0.022081200 C5 C 0.929002350 0.975228830 0.194576440 C6 C 1.019368510 0.737511080 -0.028925440 C7 C 0.755293780 1.035884660 0.232137040 C8 C 1.042756880 0.819299590 0.019168770 C9 C 0.985915880 0.845847630 0.346973160 C10 C 0.779533320 0.949341310 0.264471440 C11 C 1.020516620 0.930747770 0.180846960 C12 C 1.003252160 0.844506080 0.117039160 C13 C 1.080404340 0.836516160 0.506458850 C14 C 0.940119140 0.788735890 0.168139120 C15 C 1.001246380 0.813382360 0.451544890 C16 C 0.865868440 0.919460900 0.245675860 C17 C 0.905641650 1.060735700 0.162398710 C18 C 1.127347930 0.924784500 0.349485890 C19 C 1.049049210 0.901619740 0.295876380 C20 C 1.143422070 0.892189620 0.455456280 C21 C 1.243771270 0.885168230 0.617455920 C22 C 1.174736540 0.824182940 0.673328600 C23 C 0.638253250 1.153189690 0.220683480 C24 C 0.707287250 1.214168030 0.164794520 C25 C 1.039026110 0.629945050 -0.181882890 C26 C 0.969984210 0.568965440 -0.126011360 N1 N 0.935079510 0.601085580 -0.028675790 N2 N 1.057157420 0.708923660 -0.127484010 N3 N 1.099155280 0.805632320 0.611920010 N4 N 1.221228480 0.913483090 0.513121700 N5 N 0.669201650 1.069299270 0.249137930 N6 N 0.791280910 1.177135230 0.150334420 O1 O 1.186172800 0.794786080 0.764502900 O2 O 1.312727730 0.906565660 0.662074340 O3 O 0.562414010 1.177326110 0.238242440 O4 O 0.688959250 1.289102930 0.135778640 O5 O 1.074642780 0.609846270 -0.267326130 O6 O 0.948072660 0.498066440 -0.164911700 H1 H 0.854880280 0.784435270 0.314908150 H2 H 0.867944350 0.664316010 0.160051520 H3 H 1.091614500 0.861901100 -0.020989690 H4 H 0.730238470 0.906784340 0.303893030 H5 H 1.069515860 0.974037650 0.141184570 H6 H 0.952898420 0.770241770 0.491760980 H7 H 0.953917160 1.104365610 0.122853770 H8 H 1.176564570 0.967839870 0.310739110 H9 H 0.622962100 1.029872010 0.285889050 H10 H 0.836057420 1.218102250 0.113406170 H11 H 1.267363790 0.953621050 0.477346530 H12 H 1.054270800 0.765371950 0.649811200 H13 H 0.889667560 0.560182870 0.007181250 H14 H 1.102771360 0.748415530 -0.165288410 #END data_TH5_00024 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 10.4872 _cell_length_b 17.7059 _cell_length_c 12.7984 _cell_angle_alpha 135.5989 _cell_angle_beta 99.264 _cell_angle_gamma 63.6654 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.600440670 0.217241430 0.393826410 C2 C 0.544420190 -0.073302900 0.240264770 C3 C 0.371713780 0.395751550 0.452335060 C4 C 0.227783170 0.491309920 0.539147570 C5 C 0.517152910 0.130664850 0.437178580 C6 C 0.158241790 0.514303980 0.650322650 C7 C 0.613965740 -0.096299400 0.129090530 C8 C 0.232556480 0.441761540 0.674798010 C9 C 0.681694180 0.248780060 0.520015660 C10 C 0.635055200 -0.004972080 0.172682010 C11 C 0.471739880 0.259795260 0.599578710 C12 C 0.374588330 0.347632990 0.588605070 C13 C 0.870884980 0.285979100 0.655056410 C14 C 0.444256430 0.324598980 0.477231230 C15 C 0.810260130 0.255726040 0.531371150 C16 C 0.586820920 0.107628130 0.325803110 C17 C 0.495891110 0.041044830 0.395152160 C18 C 0.671117040 0.301724670 0.753826730 C19 C 0.612030580 0.271811400 0.631389310 C20 C 0.801350430 0.308964800 0.766225720 C21 C 0.993097400 0.348397990 0.910633250 C22 C 1.069272340 0.323213790 0.788848970 C23 C 0.645356740 -0.307632200 -0.079083460 C24 C 0.569159130 -0.282436330 0.042702970 C25 C -0.068164640 0.687198550 0.719315040 C26 C 0.008011350 0.662002980 0.597518230 N1 N 0.149718940 0.565749970 0.518646950 N2 N 0.015006290 0.610291750 0.734006240 N3 N 1.000225350 0.294216670 0.671955490 N4 N 0.865529170 0.338738800 0.887303930 N5 N 0.660460270 -0.211347050 -0.023627350 N6 N 0.525753140 -0.166803740 0.191733610 O1 O 1.181553740 0.328547910 0.795554200 O2 O 1.041902490 0.374734470 1.018812090 O3 O 0.688705310 -0.404941730 -0.213578650 O4 O 0.549009040 -0.358748770 0.009668930 O5 O -0.192027890 0.768609340 0.796318070 O6 O -0.052392200 0.722414350 0.573036690 H1 H 0.654516310 0.199358630 0.307377600 H2 H 0.424551730 0.378721470 0.366561840 H3 H 0.177725860 0.460327850 0.761141870 H4 H 0.689012090 -0.023712160 0.085712970 H5 H 0.417666490 0.277668630 0.686018940 H6 H 0.864958850 0.238103670 0.445935010 H7 H 0.442186320 0.057904810 0.480307590 H8 H 0.618161820 0.319687370 0.840503780 H9 H 0.710867650 -0.229305010 -0.105211450 H10 H 0.475707430 -0.151544080 0.270714700 H11 H 0.816566700 0.355589930 0.968481790 H12 H 1.051698820 0.277855230 0.592564360 H13 H 0.198494390 0.550238210 0.438757340 H14 H -0.036649660 0.627999840 0.814695530 #END data_TH5_00025 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 21.0591 _cell_length_b 11.0104 _cell_length_c 11.9575 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.077477630 0.632187230 0.997308670 C2 C -0.091706970 0.813658590 0.883608760 C3 C 0.173297390 0.622616900 0.860112790 C4 C 0.217980520 0.686340670 0.796109670 C5 C 0.015013380 0.813772560 0.955311670 C6 C 0.217980360 0.813657430 0.796108160 C7 C -0.091708240 0.686343100 0.883613640 C8 C 0.173295980 0.877383290 0.860106840 C9 C 0.088058390 0.686228570 1.113578690 C10 C -0.037896240 0.622615410 0.919768030 C11 C 0.077476450 0.867814650 0.997305710 C12 C 0.129361990 0.813774490 0.923030750 C13 C 0.106119860 0.686344150 1.312213710 C14 C 0.129362980 0.686227570 0.923034030 C15 C 0.097013970 0.622620160 1.212054080 C16 C 0.015012830 0.686226910 0.955314100 C17 C -0.037894350 0.877385440 0.919760500 C18 C 0.097006810 0.877383560 1.212054970 C19 C 0.088055940 0.813775740 1.113578570 C20 C 0.106115360 0.813660270 1.312214440 C21 C 0.124739640 0.819738020 1.516957670 C22 C 0.124742290 0.680268630 1.516957480 C23 C -0.201719260 0.680266920 0.809727070 C24 C -0.201715820 0.819738020 0.809711920 C25 C 0.309313210 0.819732260 0.665250610 C26 C 0.309310050 0.680261520 0.665245390 N1 N 0.263283240 0.626683120 0.731208600 N2 N 0.263282540 0.873312710 0.731203650 N3 N 0.115356270 0.626687360 1.413768110 N4 N 0.115345060 0.873318040 1.413769940 N5 N -0.146271920 0.626688100 0.846955390 N6 N -0.146271600 0.873314880 0.846955220 O1 O 0.132431120 0.622172960 1.601501420 O2 O 0.132437480 0.877834950 1.601498000 O3 O -0.247148400 0.622168760 0.779237770 O4 O -0.247138990 0.877837020 0.779197140 O5 O 0.347015600 0.877830660 0.611195050 O6 O 0.347005640 0.622161590 0.611176470 H1 H 0.077476020 0.533189340 0.997310410 H2 H 0.173706700 0.524060300 0.859532590 H3 H 0.173703370 0.975939860 0.859519030 H4 H -0.038388130 0.524058830 0.919437790 H5 H 0.077473120 0.966812540 0.997301570 H6 H 0.097100590 0.524063410 1.212967980 H7 H -0.038386300 0.975942110 0.919431030 H8 H 0.097085460 0.975940330 1.212969960 H9 H -0.146980000 0.534748970 0.846489310 H10 H -0.146975460 0.965254040 0.846474300 H11 H 0.115464660 0.965257370 1.415086480 H12 H 0.115474430 0.534748120 1.415085370 H13 H 0.263864570 0.534743780 0.730354980 H14 H 0.263869040 0.965252030 0.730357130 #END data_TH5_00026 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.9096 _cell_length_b 20.6836 _cell_length_c 25.4031 _cell_angle_alpha 86.5824 _cell_angle_beta 46.835 _cell_angle_gamma 42.3778 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.308249330 0.753273340 0.083134890 C2 C -0.423667570 1.093512180 0.152033310 C3 C 0.563141790 0.747009700 0.062722260 C4 C 0.388625620 0.871699640 0.141023470 C5 C -0.455019530 1.093335110 0.256162860 C6 C -0.159220270 1.109969290 0.305022340 C7 C 0.124168070 0.855244670 -0.011963130 C8 C -0.533118810 1.223797790 0.390888990 C9 C -0.058090800 0.847874290 0.217993650 C10 C 0.382829430 0.735783380 -0.041620980 C11 C -0.705659200 1.194243240 0.386649910 C12 C -0.357418640 1.099414470 0.312669340 C13 C -0.287176670 0.836924320 0.329600550 C14 C 0.191415890 0.860714040 0.148375450 C15 C 0.102293520 0.723297290 0.191315540 C16 C 0.093809740 0.854637050 0.091869190 C17 C -0.713443190 1.212578480 0.286551710 C18 C -0.993965320 1.200079160 0.519478180 C19 C -0.606931010 1.086574980 0.382288550 C20 C -0.835024760 1.075192490 0.493596940 C21 C -1.096791480 1.075057420 0.616315990 C22 C -0.496649210 0.814044710 0.436663770 C23 C 0.182094560 0.844274050 -0.126965290 C24 C -0.418033620 1.105291150 0.052685290 C25 C 0.018446310 1.132444850 0.305097880 C26 C 0.618597470 0.871429670 0.125437690 N1 N 0.746417650 0.765561000 0.060336560 N2 N -0.314830870 1.227121280 0.378023010 N3 N -0.147339130 0.719569590 0.309740830 N4 N -1.208605880 1.181131120 0.627425430 N5 N 0.396641830 0.743801590 -0.141969230 N6 N -0.664599780 1.205356350 0.175716660 O1 O -0.343953990 0.700567760 0.409269520 O2 O -1.444067420 1.179032070 0.738596090 O3 O 0.445189780 0.735709230 -0.246049850 O4 O -0.654904470 1.214187600 0.083268010 O5 O -0.147376230 1.245761390 0.376717980 O6 O 0.952792170 0.767284990 0.047368920 H1 H 0.734237110 0.568001550 -0.044386760 H2 H 0.988139450 0.562613360 -0.064262390 H3 H -0.956296530 1.408293310 0.517805380 H4 H 0.807063120 0.551339450 -0.169053180 H5 H -1.131646680 1.379515000 0.514167220 H6 H 0.525336160 0.538799980 0.064877300 H7 H -1.137394350 1.397026130 0.413026100 H8 H -1.419113190 1.384473630 0.646942000 H9 H 0.792451770 0.571742210 -0.261083270 H10 H -1.060003430 1.377420820 0.293455820 H11 H -1.605738570 1.353118870 0.746593310 H12 H 0.246761290 0.547433920 0.192049830 H13 H 1.143357260 0.593571170 -0.058152440 H14 H -0.709132210 1.399254700 0.496399340 #END data_TH5_00027 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 18.9046 _cell_length_b 45.6601 _cell_length_c 15.324 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.793691790 0.889768520 0.692147610 C2 C 0.676640710 0.968728940 0.744352020 C3 C 0.736550260 0.851647000 0.587378050 C4 C 0.709871900 0.845545750 0.504025130 C5 C 0.750437030 0.938543060 0.653455760 C6 C 0.709840370 0.867348680 0.439620860 C7 C 0.676673910 0.946926840 0.808757450 C8 C 0.736485080 0.895275810 0.458502940 C9 C 0.867822820 0.901098500 0.670994730 C10 C 0.713899420 0.920782880 0.795190640 C11 C 0.793633080 0.930119850 0.572954280 C12 C 0.762712610 0.901111210 0.540939820 C13 C 0.994485880 0.904668550 0.681515420 C14 C 0.762745500 0.879268700 0.605459970 C15 C 0.930633040 0.891965230 0.708414940 C16 C 0.750468990 0.916701200 0.717976600 C17 C 0.713834190 0.964411200 0.666310350 C18 C 0.930570420 0.935595650 0.579547720 C19 C 0.867791440 0.922941660 0.606476260 C20 C 0.994454510 0.926472830 0.617115900 C21 C 1.125013210 0.931170750 0.624938910 C22 C 1.125047330 0.907285840 0.695488070 C23 C 0.600620230 0.977024340 0.905474510 C24 C 0.600578440 1.000906920 0.834916580 C25 C 0.655318250 0.833610750 0.332057790 C26 C 0.655347630 0.809727200 0.402612450 N1 N 0.682847050 0.818079110 0.482375360 N2 N 0.682784610 0.860314310 0.357615780 N3 N 1.059258780 0.896266750 0.717099850 N4 N 1.059197560 0.938505750 0.592350590 N5 N 0.638958940 0.952154370 0.885378360 N6 N 0.638899720 0.994388980 0.760619910 O1 O 1.178972580 0.898847610 0.729377640 O2 O 1.178910910 0.942627440 0.600042490 O3 O 0.569240750 0.979934560 0.973537130 O4 O 0.569157140 1.023712790 0.844190740 O5 O 0.632775220 0.829201820 0.259529350 O6 O 0.632822430 0.785420870 0.388868420 H1 H 0.793716170 0.872815770 0.742228230 H2 H 0.736333400 0.834613670 0.636766280 H3 H 0.736215690 0.911998260 0.408180650 H4 H 0.713583100 0.904044350 0.845464990 H5 H 0.793605850 0.947074050 0.522878000 H6 H 0.931240450 0.875102650 0.758316010 H7 H 0.713471000 0.981428270 0.616873560 H8 H 0.931128950 0.952491230 0.529745030 H9 H 0.638497300 0.936610690 0.932490580 H10 H 0.638386040 1.010332380 0.714709760 H11 H 1.060014960 0.954273890 0.545912570 H12 H 1.060120370 0.880546240 0.763679730 H13 H 0.682509410 0.802112210 0.528215660 H14 H 0.682408640 0.875835260 0.310435690 #END data_TH5_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 11.2726 _cell_length_b 16.88 _cell_length_c 14.0186 _cell_angle_alpha 90.0 _cell_angle_beta 115.798 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.429547180 0.237992130 0.272768190 C2 C 0.367223810 0.073427960 0.481204790 C3 C 0.261826440 0.353653190 0.195886350 C4 C 0.202718630 0.420567690 0.216041310 C5 C 0.438668950 0.199043640 0.443845960 C6 C 0.238442190 0.444800320 0.320624300 C7 C 0.331504550 0.049193790 0.376624100 C8 C 0.333307640 0.402142520 0.405161490 C9 C 0.575887860 0.258175600 0.332613700 C10 C 0.349630680 0.100392940 0.305390680 C11 C 0.495661330 0.282838860 0.466322220 C12 C 0.391149940 0.336168570 0.384560200 C13 C 0.800023000 0.275089040 0.359116610 C14 C 0.355363710 0.311893090 0.279788070 C15 C 0.669140390 0.254444510 0.293454540 C16 C 0.402882280 0.174766590 0.339075450 C17 C 0.421110800 0.148886930 0.514666970 C18 C 0.740629060 0.302926250 0.502731090 C19 C 0.611677870 0.282449340 0.437387280 C20 C 0.835749360 0.299316320 0.463701500 C21 C 1.068448160 0.317892810 0.495910580 C22 C 1.029312380 0.291350120 0.381343470 C23 C 0.256215400 -0.081429970 0.410244940 C24 C 0.295333650 -0.054879350 0.524807940 C25 C 0.082741690 0.557939910 0.259810900 C26 C 0.043600360 0.531390140 0.145244530 N1 N 0.107910390 0.464758370 0.134397600 N2 N 0.177109450 0.511699790 0.336988680 N3 N 0.897858060 0.272372910 0.323612400 N4 N 0.967066140 0.319301880 0.526210480 N5 N 0.278255420 -0.026374000 0.346769960 N6 N 0.347459020 0.020568000 0.549359080 O1 O 1.108394130 0.287483600 0.344860510 O2 O 1.180128780 0.336152590 0.554868130 O3 O 0.209551590 -0.145952200 0.378469520 O4 O 0.281245410 -0.097277500 0.588474320 O5 O 0.034024630 0.615225850 0.280364940 O6 O -0.037736670 0.566551730 0.070349330 H1 H 0.401770360 0.219147450 0.191448350 H2 H 0.233472990 0.335396160 0.114634140 H3 H 0.360255970 0.421400840 0.485825640 H4 H 0.321646690 0.081055330 0.224604950 H5 H 0.523435900 0.301677700 0.547643960 H6 H 0.642515950 0.235767660 0.212615840 H7 H 0.448437940 0.167066710 0.595798270 H8 H 0.769316970 0.321757400 0.583813420 H9 H 0.251994320 -0.044706750 0.271497580 H10 H 0.372777190 0.037239040 0.625127260 H11 H 0.994349790 0.336912920 0.601908290 H12 H 0.873546060 0.254983790 0.248265640 H13 H 0.081086640 0.447972370 0.058452400 H14 H 0.201889930 0.529918290 0.412087750 #END data_TH5_00029 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.6252 _cell_length_b 16.8005 _cell_length_c 15.9865 _cell_angle_alpha 90.0 _cell_angle_beta 126.2734 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.171865160 0.602447090 0.438513920 C2 C 0.042812180 0.828784220 0.451644650 C3 C 0.284815820 0.599674180 0.359799560 C4 C 0.378633730 0.626900230 0.365016710 C5 C 0.193364240 0.733927180 0.513828250 C6 C 0.455464650 0.680131070 0.443324770 C7 C -0.034019620 0.775553330 0.373339290 C8 C 0.438556100 0.706193320 0.516495370 C9 C 0.228270910 0.568821580 0.547552040 C10 C 0.003401620 0.701055450 0.365461460 C11 C 0.314056310 0.700962940 0.583439830 C12 C 0.345735260 0.679027760 0.510775360 C13 C 0.268969770 0.472833250 0.677115060 C14 C 0.268766740 0.625699460 0.432326980 C15 C 0.210029660 0.494615410 0.572625460 C16 C 0.116394330 0.680600690 0.435379890 C17 C 0.157148450 0.807574770 0.522159010 C18 C 0.363760910 0.601133800 0.729322920 C19 C 0.305237870 0.622149540 0.626002370 C20 C 0.345794580 0.526065460 0.755423500 C21 C 0.391350830 0.429612190 0.892636820 C22 C 0.307189470 0.371299680 0.806853320 C23 C -0.192807520 0.870832260 0.305590660 C24 C -0.108638130 0.929148420 0.391366380 C25 C 0.572290090 0.683878670 0.377588700 C26 C 0.488119620 0.625571260 0.291800240 N1 N 0.398762130 0.602554150 0.293867570 N2 N 0.547593170 0.705670510 0.445559410 N3 N 0.253744130 0.398790040 0.706626370 N4 N 0.402562170 0.501910240 0.858321600 N5 N -0.146957850 0.799133890 0.304891090 N6 N 0.001873280 0.902246390 0.456584400 O1 O 0.289425430 0.306133940 0.826235410 O2 O 0.443716910 0.413021750 0.983484900 O3 O -0.291923350 0.886926940 0.243436710 O4 O -0.137626970 0.993831510 0.400666780 O5 O 0.654059900 0.708683700 0.384621220 O6 O 0.499757460 0.601804520 0.227352790 H1 H 0.112121330 0.561057100 0.377623900 H2 H 0.225847960 0.558471230 0.298872740 H3 H 0.498535980 0.747406170 0.576802310 H4 H -0.056767440 0.660287070 0.304555880 H5 H 0.373793230 0.742356920 0.644327570 H6 H 0.150745780 0.452965670 0.512602210 H7 H 0.215930390 0.849217550 0.582492860 H8 H 0.423417480 0.641899930 0.790538280 H9 H -0.203437610 0.761320440 0.247935880 H10 H 0.056362220 0.941314770 0.512718890 H11 H 0.458313490 0.539712880 0.915729210 H12 H 0.198529240 0.359715100 0.650935550 H13 H 0.343998490 0.564131640 0.236862790 H14 H 0.603801530 0.744119980 0.501658690 #END data_TH5_00030 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 15.5937 _cell_length_b 12.2939 _cell_length_c 10.4248 _cell_angle_alpha 79.2982 _cell_angle_beta 86.3718 _cell_angle_gamma 129.4681 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.754159390 0.090064620 0.317044980 C2 C 0.453012440 -0.163608140 0.163356740 C3 C 0.745064950 -0.029711230 0.557148070 C4 C 0.728863130 -0.146268020 0.643813370 C5 C 0.622893670 -0.105579110 0.217762660 C6 C 0.706566930 -0.259569270 0.596529670 C7 C 0.475309660 -0.050304920 0.210635230 C8 C 0.700445750 -0.256434520 0.462532770 C9 C 0.849983950 0.145476520 0.200745920 C10 C 0.572138600 0.035717480 0.261758670 C11 C 0.712894310 -0.119624140 0.229535310 C12 C 0.716537880 -0.140988980 0.377680280 C13 C 1.029821620 0.322199390 0.036290480 C14 C 0.738876700 -0.027481390 0.425048790 C15 C 0.950290540 0.289745130 0.142862200 C16 C 0.645229960 0.007926680 0.265129720 C17 C 0.527520940 -0.191010660 0.167147260 C18 C 0.905671370 0.063030940 0.048235130 C19 C 0.827646120 0.031971580 0.153372750 C20 C 1.007522790 0.208900950 -0.011000030 C21 C 1.191854950 0.385755210 -0.182717210 C22 C 1.216280490 0.509869470 -0.130915660 C23 C 0.301255760 -0.104796170 0.156739390 C24 C 0.276823890 -0.228926040 0.104958360 C25 C 0.695167430 -0.387337410 0.819825580 C26 C 0.719583010 -0.263226120 0.871625720 N1 N 0.734188600 -0.153866300 0.777841660 N2 N 0.690995790 -0.373347760 0.686248230 N3 N 1.132225070 0.465692330 -0.025608420 N4 N 1.089026570 0.246216570 -0.117220500 N5 N 0.398890910 -0.026936760 0.204951030 N6 N 0.355703540 -0.246411490 0.113355340 O1 O 1.303007220 0.636830440 -0.179315540 O2 O 1.258241370 0.409311970 -0.274256990 O3 O 0.239132440 -0.077809500 0.155107890 O4 O 0.194338530 -0.305367040 0.060202230 O5 O 0.680696820 -0.489584240 0.891391150 O6 O 0.725442300 -0.262078970 0.986351610 H1 H 0.771494930 0.178165060 0.353808950 H2 H 0.762282230 0.057452050 0.594756600 H3 H 0.683137750 -0.344690070 0.426939160 H4 H 0.588614260 0.123155820 0.298111000 H5 H 0.695551650 -0.207726420 0.192767930 H6 H 0.968380310 0.378264690 0.178713340 H7 H 0.509480040 -0.278983830 0.130291730 H8 H 0.889236520 -0.023860500 0.010869030 H9 H 0.413871190 0.054503370 0.238726590 H10 H 0.338476740 -0.328619230 0.078857850 H11 H 1.074118760 0.165571220 -0.152456250 H12 H 1.149515870 0.548682290 0.007445300 H13 H 0.750205810 -0.072846340 0.813442490 H14 H 0.674824630 -0.455956400 0.653556500 #END data_TH5_00031 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 34.1404 _cell_length_b 10.4414 _cell_length_c 17.1801 _cell_angle_alpha 90.0 _cell_angle_beta 58.1762 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.175735660 0.464221910 0.747253170 C2 C 0.181272790 0.684959220 0.529998690 C3 C 0.188674750 0.585476830 0.864245330 C4 C 0.174114320 0.682312620 0.930338100 C5 C 0.143166910 0.613404980 0.686430240 C6 C 0.135651150 0.757500960 0.951883420 C7 C 0.219735130 0.609768480 0.508451990 C8 C 0.111709140 0.735934780 0.907356580 C9 C 0.131682040 0.385485630 0.783724740 C10 C 0.219791070 0.536020710 0.576535680 C11 C 0.104551390 0.603374510 0.787126210 C12 C 0.126314840 0.640165320 0.842209900 C13 C 0.084281130 0.196519920 0.830407850 C14 C 0.164846980 0.564839380 0.820627000 C15 C 0.127416220 0.254206070 0.796096260 C16 C 0.181699170 0.538080640 0.664845330 C17 C 0.142824020 0.686482200 0.619651970 C18 C 0.050451220 0.404655960 0.839199740 C19 C 0.093149440 0.460808790 0.805306010 C20 C 0.045818570 0.271705900 0.851947230 C21 C -0.004841680 0.080447940 0.901084570 C22 C 0.037292780 -0.001915600 0.877485970 C23 C 0.260810170 0.679984290 0.346191510 C24 C 0.218677310 0.762363180 0.369797210 C25 C 0.143412090 0.882134200 1.065959700 C26 C 0.185549260 0.799774840 1.042352220 N1 N 0.196895850 0.707116450 0.976316970 N2 N 0.122388050 0.852768250 1.018052340 N3 N 0.078087100 0.064643780 0.844172600 N4 N 0.003579700 0.210290140 0.885894280 N5 N 0.257222090 0.611155980 0.418386800 N6 N 0.182713910 0.756801540 0.460123650 O1 O 0.034683560 -0.116681540 0.887517630 O2 O -0.042554800 0.034302640 0.930791550 O3 O 0.294561190 0.676130800 0.269781040 O4 O 0.217328480 0.827153880 0.313056240 O5 O 0.129829550 0.966447510 1.122454140 O6 O 0.207075640 0.815480130 1.079171620 H1 H 0.205643770 0.405757100 0.730497800 H2 H 0.218491220 0.527810800 0.848074000 H3 H 0.081978020 0.794681200 0.924539020 H4 H 0.249741320 0.478148020 0.559136140 H5 H 0.074644840 0.661841720 0.803874420 H6 H 0.156972440 0.195133550 0.779637190 H7 H 0.113224430 0.745013980 0.635609740 H8 H 0.020459110 0.461988050 0.856087030 H9 H 0.285248220 0.557327350 0.401791290 H10 H 0.155191110 0.811576160 0.474649950 H11 H -0.024509910 0.263332020 0.901762200 H12 H 0.105549000 0.009095550 0.828921010 H13 H 0.224737160 0.653611780 0.961475460 H14 H 0.094675340 0.907846190 1.034336430 #END data_TH5_00032 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.241 _cell_length_b 11.9983 _cell_length_c 15.708 _cell_angle_alpha 90.0 _cell_angle_beta 80.7894 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.321541030 0.236754720 0.917031770 C2 C 0.434048050 0.343302270 0.659132860 C3 C 0.297688920 0.388094210 1.037268150 C4 C 0.253301540 0.487688320 1.068051370 C5 C 0.307169530 0.324840210 0.779320490 C6 C 0.191171430 0.541836230 1.020835760 C7 C 0.496177400 0.289151460 0.706346210 C8 C 0.173366090 0.496448590 0.942786490 C9 C 0.236376270 0.164741800 0.904178790 C10 C 0.463328550 0.252715530 0.790603660 C11 C 0.206556580 0.336967020 0.829647960 C12 C 0.217477150 0.398124020 0.912873190 C13 C 0.135892400 0.002494120 0.916399430 C14 C 0.279718080 0.343877070 0.960175040 C15 C 0.217628090 0.057229920 0.933849390 C16 C 0.369411590 0.270593890 0.826620140 C17 C 0.339001630 0.361074150 0.696124550 C18 C 0.093309010 0.165574900 0.839361920 C19 C 0.174135200 0.218985610 0.856875020 C20 C 0.073765580 0.056638110 0.869178920 C21 C -0.032722760 -0.108061730 0.879574170 C22 C 0.035336330 -0.167375590 0.931299540 C23 C 0.629864450 0.305625330 0.584661280 C24 C 0.561805520 0.364955440 0.532942950 C25 C 0.161056500 0.692625630 1.129809790 C26 C 0.229123640 0.633313150 1.181529170 N1 N 0.268944710 0.535823580 1.145345650 N2 N 0.148591600 0.640716900 1.053882310 N3 N 0.113658350 -0.105852570 0.944795650 N4 N -0.006688690 -0.000968790 0.853319500 N5 N 0.590130060 0.273243180 0.666998430 N6 N 0.469775350 0.378131630 0.575537130 O1 O 0.020941480 -0.261160120 0.958065650 O2 O -0.103826500 -0.152423890 0.863260740 O3 O 0.712188790 0.288767760 0.555025630 O4 O 0.587430750 0.397539630 0.460223530 O5 O 0.121512400 0.778545860 1.154180260 O6 O 0.246296410 0.669823960 1.248984580 H1 H 0.369852960 0.194649660 0.953743260 H2 H 0.345660480 0.346837820 1.074316100 H3 H 0.125150890 0.539028420 0.906733030 H4 H 0.512008850 0.210885410 0.826599270 H5 H 0.158250130 0.379072130 0.792930840 H6 H 0.265258790 0.014569300 0.970459720 H7 H 0.291489900 0.403073850 0.659020480 H8 H 0.044754570 0.206740790 0.802863320 H9 H 0.635833970 0.234256850 0.700295980 H10 H 0.425748670 0.417361450 0.540648800 H11 H -0.052220830 0.037056470 0.819304880 H12 H 0.157860400 -0.146030430 0.978970850 H13 H 0.313647290 0.497683600 1.180150250 H14 H 0.103553230 0.680774870 1.020501080 #END data_TH5_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 12.4317 _cell_length_b 24.6706 _cell_length_c 21.2119 _cell_angle_alpha 90.0 _cell_angle_beta 128.4537 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.057010590 0.412602780 0.596115140 C2 C 0.233731950 0.342687590 0.493183530 C3 C -0.141385140 0.359617140 0.578277160 C4 C -0.184658040 0.311757450 0.592016480 C5 C 0.205029820 0.347892410 0.595191690 C6 C -0.092673040 0.268543910 0.633226000 C7 C 0.141751820 0.385901950 0.451975340 C8 C 0.042679360 0.273144230 0.660737010 C9 C 0.182900630 0.427782770 0.681281000 C10 C 0.081194070 0.410175780 0.482764720 C11 C 0.227249490 0.332626780 0.672381720 C12 C 0.084532880 0.320523250 0.646916200 C13 C 0.331362100 0.485015240 0.796922660 C14 C -0.007617640 0.363815310 0.605633610 C15 C 0.210502460 0.477765190 0.718004840 C16 C 0.112880800 0.391184020 0.553908150 C17 C 0.265257180 0.323700640 0.565226900 C18 C 0.394575130 0.391296250 0.800463870 C19 C 0.275055130 0.384491790 0.722564450 C20 C 0.423352070 0.441803260 0.838130530 C21 C 0.580677880 0.498772090 0.959261460 C22 C 0.479909190 0.546109520 0.914118920 C23 C 0.167056220 0.382567330 0.344907430 C24 C 0.267808550 0.335223760 0.390046090 C25 C -0.270869500 0.212855280 0.621096960 C26 C -0.371638540 0.260192530 0.575947850 N1 N -0.318320750 0.305408250 0.565718210 N2 N -0.140134850 0.221697280 0.645545240 N3 N 0.364118250 0.534544050 0.836718050 N4 N 0.542319150 0.450836380 0.916542720 N5 N 0.113369530 0.403469350 0.380531330 N6 N 0.291556490 0.319760630 0.460360600 O1 O 0.501087300 0.590204040 0.944519150 O2 O 0.685794570 0.503426710 1.027274890 O3 O 0.137361000 0.400064720 0.282712100 O4 O 0.322039710 0.313273550 0.365452090 O5 O -0.304295850 0.170987360 0.634064220 O6 O -0.489023340 0.257760980 0.551292420 H1 H -0.014512420 0.446204850 0.564071060 H2 H -0.213405220 0.392830210 0.546316090 H3 H 0.113068490 0.239452280 0.692573160 H4 H 0.010120000 0.443603180 0.450393660 H5 H 0.298774630 0.299024760 0.704421580 H6 H 0.139975170 0.511479710 0.686637580 H7 H 0.336597720 0.290225260 0.596658620 H8 H 0.466469430 0.358109210 0.832894900 H9 H 0.047142610 0.434642940 0.350100610 H10 H 0.358165620 0.288518170 0.489443080 H11 H 0.609728670 0.420010480 0.947068160 H12 H 0.298677640 0.566129590 0.807724440 H13 H -0.385925930 0.336266160 0.535858270 H14 H -0.074886450 0.190145530 0.675210770 #END data_TH5_00034 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 14.1893 _cell_length_b 11.9319 _cell_length_c 15.4925 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.939416250 0.142421860 0.980114290 C2 C 0.918891770 0.181701930 1.255711530 C3 C 0.907254150 0.318198680 0.885093980 C4 C 0.932517440 0.428245600 0.863608900 C5 C 0.999507730 0.204088650 1.120220100 C6 C 1.007714840 0.480635660 0.906221110 C7 C 0.843696180 0.129308670 1.213100900 C8 C 1.057725510 0.423034970 0.970364620 C9 C 1.032842020 0.080413220 0.968589030 C10 C 0.846671180 0.114350650 1.123433320 C11 C 1.078584950 0.239380560 1.058978560 C12 C 1.032319640 0.314445620 0.991171320 C13 C 1.137982030 -0.063475190 0.918055160 C14 C 0.956987530 0.261960090 0.948480830 C15 C 1.047363460 -0.017117420 0.922226330 C16 C 0.924175310 0.151603150 1.077531960 C17 C 0.997145310 0.219192140 1.208701520 C18 C 1.197833950 0.087707980 1.007501650 C19 C 1.108175200 0.132895290 1.011280840 C20 C 1.213178280 -0.011090380 0.960671910 C21 C 1.325073980 -0.156946120 0.910569710 C22 C 1.242699010 -0.214333610 0.863887450 C23 C 0.757088400 0.103758180 1.350771780 C24 C 0.839459450 0.161163020 1.397449770 C25 C 0.985992530 0.654502990 0.820749360 C26 C 0.903611810 0.597114620 0.774074200 N1 N 0.884730250 0.488693560 0.800237040 N2 N 1.030396480 0.590181420 0.882783370 N3 N 1.156466510 -0.161610280 0.872230110 N4 N 1.302132240 -0.060135140 0.954788080 N5 N 0.767279840 0.093338250 1.262427810 N6 N 0.912947200 0.194821930 1.344971280 O1 O 1.253107180 -0.299500760 0.822916750 O2 O 1.404112060 -0.194292180 0.908477650 O3 O 0.688501530 0.070315400 1.389014650 O4 O 0.839493150 0.175558310 1.474579600 O5 O 1.009841230 0.749180080 0.804077680 O6 O 0.858819860 0.643983340 0.718521900 H1 H 0.880944450 0.101683100 0.946982190 H2 H 0.848932470 0.278407130 0.851714890 H3 H 1.115821910 0.464357200 1.002960940 H4 H 0.788088720 0.073692910 1.091071930 H5 H 1.137053480 0.280117530 1.092116790 H6 H 0.989636940 -0.058331700 0.889003450 H7 H 1.054985890 0.259642950 1.242312170 H8 H 1.256527450 0.127596220 1.040260110 H9 H 0.712447330 0.055350760 1.232554390 H10 H 0.966714830 0.232512530 1.376637580 H11 H 1.357131520 -0.023257540 0.985224320 H12 H 1.102859740 -0.200397650 0.841125360 H13 H 0.830256070 0.451969030 0.768911860 H14 H 1.084533820 0.629118450 0.912993640 #END data_TH5_00035 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.1024 _cell_length_b 12.1342 _cell_length_c 17.6559 _cell_angle_alpha 90.0 _cell_angle_beta 89.9312 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.849760290 0.347921040 0.963188380 C2 C 0.555898090 0.497356750 0.872129820 C3 C 0.824587840 0.178356530 1.051826450 C4 C 0.784815620 0.070678880 1.060743100 C5 C 0.694173270 0.355029070 0.875082840 C6 C 0.732506350 0.017277850 1.000195310 C7 C 0.608208300 0.550760130 0.932675230 C8 C 0.719911600 0.071499720 0.930668530 C9 C 0.924288460 0.335967600 0.893711760 C10 C 0.704136910 0.505747200 0.964498950 C11 C 0.752949720 0.249092080 0.851131280 C12 C 0.759404020 0.177770580 0.922357290 C13 C 1.089484180 0.354243420 0.818865690 C14 C 0.811809850 0.231267290 0.983014080 C15 C 1.032344090 0.371729460 0.886884110 C16 C 0.746576740 0.408527340 0.935738900 C17 C 0.599460560 0.398883580 0.843340930 C18 C 0.927669760 0.264883990 0.765723140 C19 C 0.871883770 0.282473640 0.833053140 C20 C 1.037173430 0.300849620 0.758315990 C21 C 1.205006800 0.317177190 0.678336780 C22 C 1.262309650 0.375671340 0.744665470 C23 C 0.468138320 0.699981880 0.932453950 C24 C 0.410827880 0.641474490 0.866132460 C25 C 0.702203480 -0.150740270 1.077490230 C26 C 0.759498500 -0.092238040 1.143819850 N1 N 0.795538150 0.013626630 1.128884600 N2 N 0.694206200 -0.089818160 1.011596120 N3 N 1.198478370 0.388630620 0.808999680 N4 N 1.097142900 0.285202490 0.691704810 N5 N 0.561998010 0.648526290 0.959507250 N6 N 0.460671670 0.545082230 0.842218490 O1 O 1.356510910 0.407835780 0.740461660 O2 O 1.251474730 0.300592340 0.618879120 O3 O 0.433151930 0.784924090 0.958790200 O4 O 0.328087240 0.677665020 0.837220610 O5 O 0.666826630 -0.243423550 1.082975390 O6 O 0.771846170 -0.136176780 1.204569100 H1 H 0.890433570 0.389446870 1.010267870 H2 H 0.864959880 0.218954340 1.099054090 H3 H 0.679292510 0.029422770 0.884157060 H4 H 0.743991470 0.547740980 1.011355810 H5 H 0.712270740 0.207573070 0.804051280 H6 H 1.073599110 0.413146560 0.933411960 H7 H 0.558331780 0.358201720 0.796455800 H8 H 0.887935370 0.223637140 0.718506370 H9 H 0.598860740 0.688034890 1.003207130 H10 H 0.421980140 0.507456440 0.798478160 H11 H 1.060464800 0.246761670 0.647485240 H12 H 1.237346090 0.427316940 0.852227000 H13 H 0.833118620 0.051131160 1.173127160 H14 H 0.656249720 -0.129444600 0.968389720 #END data_TH5_00036 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.9509 _cell_length_b 12.2902 _cell_length_c 27.5681 _cell_angle_alpha 90.0 _cell_angle_beta 22.9233 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.583600400 0.355140100 0.882213210 C2 C 0.292802710 0.057966630 1.086859510 C3 C 0.908803480 0.339160240 0.644007170 C4 C 1.033854160 0.304439300 0.527468530 C5 C 0.431512460 0.199614560 0.948613380 C6 C 0.984143050 0.253556120 0.517305130 C7 C 0.342507250 0.108850570 1.097027120 C8 C 0.809330070 0.237337720 0.623669950 C9 C 0.469635090 0.427210930 0.926391420 C10 C 0.437355630 0.205765420 1.032409920 C11 C 0.491597580 0.260968800 0.863405020 C12 C 0.686754220 0.271853070 0.738327340 C13 C 0.310912530 0.587174950 1.009250110 C14 C 0.736555110 0.322830210 0.748508710 C15 C 0.415808470 0.531959860 0.972549110 C16 C 0.481310660 0.250589290 0.958796740 C17 C 0.337888820 0.103943050 1.012065960 C18 C 0.316318340 0.430138700 0.952225640 C19 C 0.419828180 0.376234760 0.916214260 C20 C 0.261190980 0.536290010 0.999095340 C21 C 0.095275450 0.698797930 1.084013960 C22 C 0.149738210 0.754538740 1.095142270 C23 C 0.201820470 -0.034763730 1.240027180 C24 C 0.147383890 -0.090511310 1.228879790 C25 C 1.288268190 0.232188290 0.288991340 C26 C 1.342725050 0.287921100 0.300126650 N1 N 1.209169720 0.318891580 0.419227150 N2 N 1.112873850 0.220322210 0.399538800 N3 N 0.253085010 0.692825630 1.056375470 N4 N 0.156761550 0.594252010 1.036708500 N5 N 0.294856570 0.060248300 1.172467430 N6 N 0.198559140 -0.038315590 1.152780300 O1 O 0.104888130 0.845862060 1.135047870 O2 O 0.005077770 0.743689950 1.114627550 O3 O 0.165407400 -0.071837090 1.303529120 O4 O 0.065636900 -0.174036290 1.283081970 O5 O 1.392142080 0.201123650 0.190284280 O6 O 1.491969660 0.303279520 0.210698670 H1 H 0.622250410 0.394704380 0.890119210 H2 H 0.948653480 0.378467900 0.650856800 H3 H 0.772218690 0.197862230 0.614784290 H4 H 0.475198400 0.244500500 1.040914290 H5 H 0.452940230 0.221398640 0.855505960 H6 H 0.453567910 0.572087050 0.980791560 H7 H 0.298765620 0.063902630 1.004836690 H8 H 0.277095880 0.391483890 0.944747910 H9 H 0.329825180 0.096058550 1.180728990 H10 H 0.161753120 -0.075999290 1.146348630 H11 H 0.119810850 0.558569020 1.029919080 H12 H 0.287928300 0.730628770 1.064266580 H13 H 1.247039560 0.355499330 0.425104090 H14 H 1.078949340 0.183452680 0.390733370 #END data_TH5_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 32.9692 _cell_length_b 10.5565 _cell_length_c 16.7138 _cell_angle_alpha 90.0 _cell_angle_beta 64.9228 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.340146850 0.511818800 0.757331650 C2 C 0.370444020 0.771439290 0.540869840 C3 C 0.380573080 0.293393680 0.722453330 C4 C 0.421190690 0.226975190 0.690104230 C5 C 0.387906040 0.667240080 0.650399420 C6 C 0.461825150 0.293172700 0.660102270 C7 C 0.329809140 0.705246400 0.570872950 C8 C 0.461884510 0.425857580 0.662415490 C9 C 0.344048560 0.594478940 0.828837910 C10 C 0.318256560 0.619540260 0.641131350 C11 C 0.415349570 0.634332870 0.701805850 C12 C 0.421644440 0.490663160 0.694442750 C13 C 0.321281330 0.687771600 0.972718280 C14 C 0.380936500 0.424345870 0.724500610 C15 C 0.312442340 0.607624910 0.915171080 C16 C 0.347198230 0.600925080 0.680455530 C17 C 0.399570230 0.752000560 0.581093480 C18 C 0.393750420 0.740099210 0.855135230 C19 C 0.384755770 0.660800250 0.798781260 C20 C 0.361914170 0.753976100 0.942715470 C21 C 0.340350470 0.853225560 1.089620470 C22 C 0.295838270 0.780704870 1.122486370 C23 C 0.309903140 0.809576520 0.459388510 C24 C 0.354419580 0.882080630 0.426515400 C25 C 0.505220500 0.092826180 0.623218290 C26 C 0.460707070 0.020309790 0.656077790 N1 N 0.422712710 0.095018060 0.686581280 N2 N 0.501427260 0.223250850 0.628461870 N3 N 0.290583050 0.704416200 1.060351470 N4 N 0.369294320 0.832668030 1.002230330 N5 N 0.301860130 0.727534900 0.528917540 N6 N 0.380573390 0.855767650 0.470802600 O1 O 0.267590880 0.790178190 1.197427430 O2 O 0.349189810 0.923098550 1.137184720 O3 O 0.283938160 0.823769510 0.426464820 O4 O 0.365545000 0.956666810 0.366197370 O5 O 0.540881610 0.039004880 0.594868070 O6 O 0.459282540 -0.093927290 0.655095590 H1 H 0.308550140 0.460348220 0.780659720 H2 H 0.349302780 0.241241010 0.745522470 H3 H 0.493525220 0.476191770 0.639030740 H4 H 0.286720990 0.568776570 0.663850380 H5 H 0.446945350 0.685808840 0.678473330 H6 H 0.280883050 0.556804540 0.939059080 H7 H 0.430945010 0.803726190 0.557365310 H8 H 0.425099480 0.791779410 0.832571650 H9 H 0.272399960 0.680428760 0.549861640 H10 H 0.409802780 0.904254180 0.448410130 H11 H 0.398486420 0.881089880 0.981519520 H12 H 0.261088180 0.657233000 1.082969400 H13 H 0.393636170 0.045906690 0.708006240 H14 H 0.531037590 0.269744080 0.606565500 #END data_TH5_00038 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.1216 _cell_length_b 16.5817 _cell_length_c 19.6852 _cell_angle_alpha 90.0 _cell_angle_beta 142.8311 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.398662770 0.726962570 0.874808990 C2 C 0.282554930 0.980442480 0.820579580 C3 C 0.436379570 0.651971490 1.009998710 C4 C 0.365015130 0.628868090 1.034239110 C5 C 0.206302400 0.840484600 0.789563090 C6 C 0.198903260 0.651013850 0.961753190 C7 C 0.448664150 0.958297680 0.893061810 C8 C 0.103984260 0.696288130 0.864953240 C9 C 0.269941770 0.694132680 0.755662660 C10 C 0.493437080 0.876631720 0.913738450 C11 C 0.091236950 0.767949190 0.740657890 C12 C 0.175399000 0.718839950 0.841666870 C13 C 0.170347410 0.622024420 0.604608610 C14 C 0.341810000 0.696652760 0.914282650 C15 C 0.303632130 0.647308770 0.717024060 C16 C 0.372712740 0.818299600 0.862178430 C17 C 0.161036420 0.920945660 0.768692930 C18 C -0.028760140 0.691629660 0.571973610 C19 C 0.103529550 0.716320760 0.683043920 C20 C 0.004237080 0.644174430 0.532120270 C21 C -0.106197180 0.570876790 0.373030430 C22 C 0.075770240 0.546614850 0.452437280 C23 C 0.535029690 1.101527570 0.928405930 C24 C 0.353064700 1.125786880 0.849011500 C25 C 0.215066020 0.582200030 1.082027390 C26 C 0.397039890 0.557945770 1.161437600 N1 N 0.454796880 0.583832680 1.129573350 N2 N 0.133017050 0.626732980 0.989159920 N3 N 0.197340240 0.574768840 0.561379950 N4 N -0.124439950 0.617679480 0.420958110 N5 N 0.565406500 1.019488350 0.942849470 N6 N 0.243627720 1.062385730 0.802434140 O1 O 0.109242620 0.505808590 0.421249750 O2 O -0.224325510 0.550271530 0.275694240 O3 O 0.643212130 1.150999660 0.974633230 O4 O 0.309651880 1.195469880 0.829103920 O5 O 0.149225090 0.563472560 1.100055720 O6 O 0.482814110 0.519018220 1.245631640 H1 H 0.527827070 0.709744470 0.931171120 H2 H 0.565073320 0.634514040 1.066660980 H3 H -0.024495060 0.713120270 0.809395770 H4 H 0.622376420 0.860134130 0.969993540 H5 H -0.037924250 0.785173530 0.684296460 H6 H 0.431762120 0.629830180 0.772442950 H7 H 0.032797950 0.938733370 0.712722110 H8 H -0.157805310 0.708445330 0.515164300 H9 H 0.685861750 1.004422900 0.995392310 H10 H 0.124178570 1.079302730 0.750299500 H11 H -0.245054030 0.633193290 0.367612220 H12 H 0.316636330 0.558300650 0.612723370 H13 H 0.574914850 0.567401620 1.182722240 H14 H 0.013219600 0.642277610 0.937614190 #END data_TH5_00039 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 19.7777 _cell_length_b 10.8577 _cell_length_c 42.1526 _cell_angle_alpha 90.0 _cell_angle_beta 31.0367 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.327718250 0.369472720 0.925289450 C2 C 0.431736140 0.185447720 0.970370230 C3 C 0.504387780 0.379163910 0.809770020 C4 C 0.586797910 0.314537210 0.755891400 C5 C 0.366135540 0.185332530 0.941929290 C6 C 0.586790680 0.185429280 0.755894980 C7 C 0.431739200 0.314554340 0.970368960 C8 C 0.504376520 0.120813320 0.809776520 C9 C 0.193640290 0.314678790 0.971201040 C10 C 0.398666400 0.379178790 0.956025690 C11 C 0.327704890 0.130530360 0.925296530 C12 C 0.423355320 0.185323330 0.862749050 C13 C -0.035413690 0.314574720 1.049641360 C14 C 0.423360660 0.314664640 0.862745770 C15 C 0.080089100 0.379188590 1.010085770 C16 C 0.366141600 0.314672550 0.941926500 C17 C 0.398657560 0.120824520 0.956029620 C18 C 0.080068900 0.120841050 1.010098570 C19 C 0.193631020 0.185337220 0.971206550 C20 C -0.035424280 0.185467450 1.049648430 C21 C -0.271521020 0.179317750 1.130496870 C22 C -0.271510530 0.320749250 1.130490710 C23 C 0.499331120 0.320715620 0.999698820 C24 C 0.499339570 0.179282360 0.999694690 C25 C 0.755286910 0.179255840 0.645746990 C26 C 0.755302310 0.320688720 0.645741870 N1 N 0.670371760 0.375027540 0.701256920 N2 N 0.670360030 0.124928230 0.701263190 N3 N -0.152515520 0.375077520 1.089741630 N4 N -0.152536960 0.124977100 1.089756890 N5 N 0.465281370 0.375048410 0.984909010 N6 N 0.465264240 0.124951950 0.984916840 O1 O -0.368997170 0.379667840 1.163874120 O2 O -0.369010110 0.120409050 1.163877380 O3 O 0.527221200 0.379630980 1.011818710 O4 O 0.527252260 0.120365840 1.011803630 O5 O 0.824882180 0.120334640 0.600262860 O6 O 0.824920220 0.379600620 0.600251810 H1 H 0.327722900 0.469863360 0.925287900 H2 H 0.505142550 0.479106990 0.809275950 H3 H 0.505125980 0.020870150 0.809286610 H4 H 0.398975420 0.479121910 0.956153660 H5 H 0.327702160 0.030139720 0.925299830 H6 H 0.079042820 0.479131960 1.010441430 H7 H 0.398951790 0.020881290 0.956164430 H8 H 0.079006050 0.020897790 1.010465710 H9 H 0.465711820 0.468281000 0.985099010 H10 H 0.465699780 0.031719340 0.985103860 H11 H -0.154061610 0.031744410 1.090279860 H12 H -0.154028300 0.468310290 1.090259710 H13 H 0.671474920 0.468260250 0.700543560 H14 H 0.671442820 0.031695360 0.700556120 #END data_TH5_00040 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 13.9896 _cell_length_b 15.8015 _cell_length_c 11.9778 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.629414520 0.754229350 0.117320130 C2 C 0.705843860 0.492802250 0.069594310 C3 C 0.713097980 0.835645470 0.278964550 C4 C 0.798864560 0.864297610 0.326107420 C5 C 0.736174620 0.642062870 0.052229190 C6 C 0.886127630 0.846918360 0.273346510 C7 C 0.618579920 0.510180490 0.122351190 C8 C 0.887715540 0.800866700 0.173389720 C9 C 0.635293150 0.790852100 -0.000602130 C10 C 0.590155680 0.594149190 0.140029270 C11 C 0.790913450 0.722064130 0.019674350 C12 C 0.802735350 0.772823410 0.127437650 C13 C 0.582129550 0.865986710 -0.163853270 C14 C 0.715314410 0.790235560 0.180292750 C15 C 0.565301070 0.836792930 -0.055150910 C16 C 0.648754060 0.659472750 0.105083860 C17 C 0.764777860 0.559373540 0.034455680 C18 C 0.739911620 0.802009380 -0.160732730 C19 C 0.722712570 0.773438970 -0.053460660 C20 C 0.669389320 0.848602830 -0.216617640 C21 C 0.618678570 0.925243580 -0.387355170 C22 C 0.523087880 0.944284250 -0.329555530 C23 C 0.583221300 0.357138120 0.142697710 C24 C 0.678820960 0.338100540 0.084913060 C25 C 0.976335410 0.922424610 0.421197750 C26 C 0.880742500 0.941457030 0.478999880 N1 N 0.800652730 0.910306350 0.425410390 N2 N 0.969693390 0.876639380 0.323207040 N3 N 0.514021020 0.912554060 -0.222569090 N4 N 0.683055110 0.878875970 -0.324783080 N5 N 0.562224440 0.442002340 0.155925880 N6 N 0.731262170 0.408338280 0.053720010 O1 O 0.460608460 0.984201850 -0.374942430 O2 O 0.635842920 0.949310980 -0.480887360 O3 O 0.530512370 0.301532970 0.174117700 O4 O 0.705764280 0.266635010 0.068203450 O5 O 1.051686810 0.945995680 0.459225420 O6 O 0.876452600 0.980877230 0.565190680 H1 H 0.561560210 0.767741020 0.158344290 H2 H 0.645931120 0.849442150 0.320476520 H3 H 0.955651120 0.787753170 0.133220550 H4 H 0.522465680 0.606914140 0.180952330 H5 H 0.858766050 0.708545810 -0.021349820 H6 H 0.497507240 0.850595910 -0.015056800 H7 H 0.832188640 0.545232780 -0.006308880 H8 H 0.807214730 0.788897070 -0.202329930 H9 H 0.499005760 0.453564120 0.194133550 H10 H 0.794080070 0.394801960 0.015740030 H11 H 0.745717210 0.866824240 -0.363965980 H12 H 0.450652170 0.925600100 -0.185550930 H13 H 0.738191840 0.923336350 0.464486440 H14 H 1.033262910 0.864578260 0.286076810 #END data_TH5_00041 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 11.4611 _cell_length_b 13.9359 _cell_length_c 21.1193 _cell_angle_alpha 90.0 _cell_angle_beta 51.0771 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.705709150 0.318301640 0.054554640 C2 C 0.800915930 0.335085230 -0.177449380 C3 C 0.463234990 0.228123470 0.171386340 C4 C 0.381615870 0.142200970 0.199352860 C5 C 0.793742940 0.250778860 -0.075662930 C6 C 0.440396150 0.060292300 0.149839520 C7 C 0.742141300 0.416994660 -0.127938360 C8 C 0.580854470 0.064221270 0.072307170 C9 C 0.855347060 0.286396190 0.031893300 C10 C 0.709074230 0.415520370 -0.051808160 C11 C 0.814495440 0.166712520 -0.037081480 C12 C 0.660657940 0.149315950 0.045180960 C13 C 1.068427470 0.291223470 0.029023490 C14 C 0.601772710 0.231372150 0.094784470 C15 C 0.931588400 0.329747200 0.055231530 C16 C 0.734858630 0.332835480 -0.026061410 C17 C 0.826690800 0.251612850 -0.150885190 C18 C 1.049219160 0.165852560 -0.043853090 C19 C 0.914237240 0.204341390 -0.017712150 C20 C 1.127213690 0.209319180 -0.020494310 C21 C 1.349591380 0.210455110 -0.025762070 C22 C 1.285196220 0.300179800 0.028480150 C23 C 0.746815670 0.507736880 -0.230548950 C24 C 0.811188920 0.418004280 -0.284783950 C25 C 0.216193800 -0.035448910 0.255299540 C26 C 0.151797080 0.054281120 0.309536860 N1 N 0.241480120 0.135031270 0.276034800 N2 N 0.355343380 -0.023636660 0.180120650 N3 N 1.149794650 0.332107480 0.050782020 N4 N 1.263675030 0.173448560 -0.045144050 N5 N 0.718295090 0.498440050 -0.156802540 N6 N 0.832161700 0.339773550 -0.252715060 O1 O 1.349041900 0.339640430 0.049872630 O2 O 1.467071250 0.175155650 -0.049547140 O3 O 0.723106170 0.580974170 -0.251305960 O4 O 0.841093100 0.416478910 -0.350721030 O5 O 0.149265850 -0.110738920 0.277218500 O6 O 0.031210970 0.053751230 0.376639680 H1 H 0.660005380 0.381993030 0.093052970 H2 H 0.416721460 0.291118480 0.210197410 H3 H 0.625340530 0.000405320 0.034460020 H4 H 0.663604460 0.479314550 -0.013949000 H5 H 0.860200610 0.103025120 -0.075584620 H6 H 0.887062110 0.393172770 0.093550750 H7 H 0.872228710 0.188595250 -0.189683280 H8 H 1.095707730 0.102473010 -0.082199390 H9 H 0.675906020 0.558148550 -0.121724210 H10 H 0.874648270 0.281179650 -0.289140850 H11 H 1.307535250 0.114332400 -0.080918000 H12 H 1.108760540 0.391290050 0.086516690 H13 H 0.197563230 0.193593390 0.312478410 H14 H 0.396326730 -0.083375750 0.145058610 #END data_TH5_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 29.0041 _cell_length_b 11.3901 _cell_length_c 16.6535 _cell_angle_alpha 90.0 _cell_angle_beta 67.5338 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.390259910 1.383749960 0.717780540 C2 C 0.457129710 1.726518320 0.690264110 C3 C 0.389597790 1.254556020 0.847127770 C4 C 0.374439270 1.241980650 0.937281260 C5 C 0.389987440 1.590411650 0.757750000 C6 C 0.346699140 1.330991140 0.992973140 C7 C 0.484869230 1.637510530 0.634570320 C8 C 0.334089890 1.432671310 0.958569750 C9 C 0.340684170 1.408152370 0.708580830 C10 C 0.464911950 1.524287180 0.640698010 C11 C 0.338921170 1.548484420 0.820849810 C12 C 0.349203750 1.444369300 0.869512930 C13 C 0.276086650 1.385394900 0.652517110 C14 C 0.376993160 1.355196850 0.813720470 C15 C 0.322530570 1.352358050 0.652938940 C16 C 0.417777480 1.501242030 0.701957040 C17 C 0.409402260 1.702400790 0.752145060 C18 C 0.267023880 1.530478580 0.764372130 C19 C 0.312894430 1.497326880 0.764371000 C20 C 0.248347910 1.474410510 0.708204100 C21 C 0.180462420 1.455109570 0.653029300 C22 C 0.210849850 1.357599700 0.592024360 C23 C 0.555372360 1.773648140 0.562387200 C24 C 0.524986270 1.871151440 0.623403780 C25 C 0.342781350 1.218471440 1.122942190 C26 C 0.373173060 1.120968030 1.061933390 N1 N 0.386149230 1.142354170 0.974332090 N2 N 0.332413630 1.314779930 1.082215100 N3 N 0.256070750 1.332008140 0.597734700 N4 N 0.202337550 1.504448050 0.705606540 N5 N 0.532182370 1.665433220 0.573996620 N6 N 0.478445560 1.837855690 0.681877560 O1 O 0.196023930 1.307261210 0.542729510 O2 O 0.140316770 1.485992720 0.654569140 O3 O 0.596592450 1.791002660 0.508255080 O4 O 0.540893190 1.969734610 0.620113590 O5 O 0.329062250 1.210887860 1.200923920 O6 O 0.384778820 1.032155980 1.089086000 H1 H 0.411830430 1.314540140 0.674474400 H2 H 0.411058560 1.185129390 0.804584980 H3 H 0.312605320 1.501053820 1.002250170 H4 H 0.486695410 1.456011540 0.597276040 H5 H 0.317353490 1.617700560 0.864152480 H6 H 0.343706150 1.283345000 0.609572710 H7 H 0.388237160 1.771931980 0.794944930 H8 H 0.245254210 1.599282660 0.807220810 H9 H 0.552657250 1.602059900 0.533329240 H10 H 0.458858200 1.903030830 0.721652140 H11 H 0.181877270 1.568573900 0.745451030 H12 H 0.275675580 1.267581750 0.557144680 H13 H 0.406171010 1.077333870 0.934933400 H14 H 0.312366380 1.378307130 1.123251410 #END data_TH5_00043 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 34.3099 _cell_length_b 11.3024 _cell_length_c 17.7257 _cell_angle_alpha 90.0 _cell_angle_beta 128.4027 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.347042860 1.040878930 0.010299410 C2 C 0.345715560 1.263724580 -0.188262900 C3 C 0.391728680 0.837304480 0.053225380 C4 C 0.435942410 0.775647360 0.092046470 C5 C 0.385833060 1.179086760 -0.031401050 C6 C 0.479586110 0.837805230 0.127177720 C7 C 0.302071500 1.201571090 -0.223393830 C8 C 0.479061340 0.961684640 0.123521870 C9 C 0.363052970 1.125399400 0.092339510 C10 C 0.300434840 1.127752270 -0.161900150 C11 C 0.427814680 1.155916590 0.075316340 C12 C 0.435262440 1.021838820 0.085085640 C13 C 0.358789850 1.224793340 0.207035270 C14 C 0.391540090 0.959568650 0.049892690 C15 C 0.339115730 1.143590430 0.131634680 C16 C 0.342110560 1.116818550 -0.066595830 C17 C 0.387770220 1.252129260 -0.091599590 C18 C 0.426444550 1.267980190 0.201926950 C19 C 0.406774620 1.187673370 0.127532360 C20 C 0.402431380 1.286957520 0.242162370 C21 C 0.400082820 1.392308120 0.362037880 C22 C 0.352274390 1.324213060 0.323555280 C23 C 0.258672760 1.285926120 -0.386723820 C24 C 0.306485210 1.354005360 -0.348240980 C25 C 0.527394050 0.651130510 0.172246430 C26 C 0.479583030 0.583038700 0.133754370 N1 N 0.438172310 0.652460260 0.097110930 N2 N 0.522715950 0.772867610 0.165163420 N3 N 0.336140850 1.246452420 0.249199200 N4 N 0.420680080 1.366877060 0.317243110 N5 N 0.261130720 1.215749250 -0.320038140 N6 N 0.345673530 1.336156920 -0.251982980 O1 O 0.330528650 1.338128350 0.356329590 O2 O 0.418171410 1.462937950 0.426883370 O3 O 0.221694200 1.293634500 -0.469499940 O4 O 0.309342580 1.418420800 -0.398958510 O5 O 0.566187740 0.601188570 0.206173100 O6 O 0.478542380 0.476366420 0.135602820 H1 H 0.313106000 0.992549180 -0.017019350 H2 H 0.358148430 0.788341110 0.026226810 H3 H 0.513050350 1.008953530 0.150909440 H4 H 0.266465320 1.080025480 -0.189818850 H5 H 0.461749610 1.204250850 0.102628290 H6 H 0.305312530 1.095925840 0.104970260 H7 H 0.421370230 1.300637680 -0.065126040 H8 H 0.460207710 1.316560650 0.229645920 H9 H 0.229347850 1.171430560 -0.346444080 H10 H 0.376926040 1.381597170 -0.227651180 H11 H 0.452167960 1.412422230 0.343372940 H12 H 0.304595240 1.202226530 0.224587770 H13 H 0.406948160 0.606353940 0.072007350 H14 H 0.554526370 0.816532660 0.190809140 #END data_TH5_00044 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 37.9144 _cell_length_b 10.8427 _cell_length_c 43.7715 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.083348010 0.369646300 0.124999640 C2 C 0.033051810 0.185372540 0.200447760 C3 C 0.151939700 0.379363340 0.125000920 C4 C 0.183930610 0.314652650 0.125007160 C5 C 0.064781670 0.185252860 0.152860000 C6 C 0.183930620 0.185365370 0.125008070 C7 C 0.033050510 0.314658510 0.200446550 C8 C 0.151939830 0.120653880 0.125003700 C9 C 0.064776510 0.314767010 0.097142630 C10 C 0.049050010 0.379370530 0.176451060 C11 C 0.083347690 0.130372020 0.125001650 C12 C 0.120486500 0.185247820 0.124998860 C13 C 0.033042890 0.314646990 0.049555940 C14 C 0.120486480 0.314768790 0.124997310 C15 C 0.049044950 0.379358580 0.073550330 C16 C 0.064781170 0.314772540 0.152859090 C17 C 0.049051890 0.120657380 0.176453190 C18 C 0.049041250 0.120652160 0.073553400 C19 C 0.064775250 0.185245760 0.097143950 C20 C 0.033040580 0.185360360 0.049557690 C21 C 0.000334320 0.179185830 0.000505440 C22 C 0.000335730 0.320813800 0.000504070 C23 C 0.000336850 0.320832810 0.249495870 C24 C 0.000341100 0.179203080 0.249498630 C25 C 0.249327490 0.179195180 0.125027600 C26 C 0.249327400 0.320824540 0.125029060 N1 N 0.216367410 0.375232880 0.125015180 N2 N 0.216367680 0.124786140 0.125017510 N3 N 0.016819800 0.375225750 0.025225750 N4 N 0.016814190 0.124777920 0.025229820 N5 N 0.016827490 0.375238820 0.224776450 N6 N 0.016827250 0.124794950 0.224777450 O1 O -0.013170160 0.379807520 -0.019750680 O2 O -0.013167170 0.120188590 -0.019750780 O3 O -0.013176620 0.379831860 0.269745860 O4 O -0.013164910 0.120206570 0.269752720 O5 O 0.276330780 0.120197020 0.125043810 O6 O 0.276330620 0.379823140 0.125049660 H1 H 0.083347140 0.470176390 0.124999330 H2 H 0.152231700 0.479445310 0.124999260 H3 H 0.152232180 0.020571920 0.125005090 H4 H 0.048903880 0.479452510 0.176669920 H5 H 0.083346900 0.029841930 0.125003960 H6 H 0.048900620 0.479440710 0.073329880 H7 H 0.048905250 0.020575350 0.176672760 H8 H 0.048892940 0.020570000 0.073336010 H9 H 0.016615200 0.468600950 0.225089750 H10 H 0.016619400 0.031432870 0.225093410 H11 H 0.016603650 0.031415600 0.024914860 H12 H 0.016608820 0.468587930 0.024910260 H13 H 0.216787950 0.468595160 0.125019290 H14 H 0.216788700 0.031423840 0.125019340 #END data_TH5_00045 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.9571 _cell_length_b 11.9691 _cell_length_c 26.0961 _cell_angle_alpha 90.0 _cell_angle_beta 136.7603 _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 0.511802740 0.388575890 0.447226900 C2 C 0.219723870 0.540885460 0.231700850 C3 C 0.391889750 0.214230800 0.453422840 C4 C 0.333163390 0.104640110 0.429712710 C5 C 0.399280350 0.397276860 0.322963440 C6 C 0.327984120 0.051830410 0.380064700 C7 C 0.224906750 0.593697600 0.281348870 C8 C 0.381520910 0.108557230 0.354073200 C9 C 0.679863790 0.378688150 0.478267610 C10 C 0.318037970 0.547742510 0.352239380 C11 C 0.502216470 0.290841340 0.355341820 C12 C 0.439292840 0.216704530 0.377755150 C13 C 0.970716840 0.400065040 0.567245480 C14 C 0.444484560 0.269608860 0.427494100 C15 C 0.826647120 0.415691660 0.547206680 C16 C 0.404469690 0.450182790 0.372700650 C17 C 0.307669200 0.442062070 0.252889650 C18 C 0.816283640 0.310029670 0.447857480 C19 C 0.674675380 0.325786670 0.428528930 C20 C 0.965537490 0.347262720 0.517596020 C21 C 1.265097750 0.366814230 0.606990850 C22 C 1.270770670 0.424660530 0.661378590 C23 C 0.040094080 0.744212590 0.189606600 C24 C 0.034404210 0.686352640 0.135215730 C25 C 0.212948080 -0.120675370 0.380010460 C26 C 0.218609690 -0.062820960 0.434393330 N1 N 0.278661060 0.045070930 0.454126970 N2 N 0.268624960 -0.057228420 0.357951080 N3 N 1.121848660 0.435760280 0.636024030 N4 N 1.111814200 0.333478000 0.539844210 N5 N 0.135529500 0.691841900 0.257928930 N6 N 0.125500990 0.589543340 0.161756640 O1 O 1.396930260 0.457874750 0.721924270 O2 O 1.386534300 0.351818580 0.622230970 O3 O -0.033933000 0.829431020 0.173407330 O4 O -0.044378920 0.723358520 0.073698710 O5 O 0.163148390 -0.214953630 0.358295690 O6 O 0.173511240 -0.108894480 0.457980950 H1 H 0.515829510 0.429641970 0.485830980 H2 H 0.395391620 0.254350720 0.491867940 H3 H 0.376995540 0.066917850 0.315649640 H4 H 0.321218280 0.589284440 0.390250890 H5 H 0.498182690 0.249782150 0.316733880 H6 H 0.831995520 0.456665160 0.586050660 H7 H 0.302835360 0.401843890 0.214036860 H8 H 0.813612480 0.269254990 0.409832540 H9 H 0.138090120 0.730932130 0.293178690 H10 H 0.120567020 0.552352900 0.125299480 H11 H 1.110003370 0.295484780 0.504582320 H12 H 1.127514790 0.474040170 0.672465260 H13 H 0.281639990 0.082119300 0.489985390 H14 H 0.264140690 -0.096456910 0.322111660 #END data_TH5_00046 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.5305 _cell_length_b 10.8282 _cell_length_c 26.2174 _cell_angle_alpha 90.0 _cell_angle_beta 108.3726 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.416820560 1.173605730 0.088554150 C2 C 0.588110970 0.953166520 0.162125980 C3 C 0.312966640 1.060306250 0.028287460 C4 C 0.265158510 0.969829350 0.024387870 C5 C 0.481107660 1.028983790 0.156397880 C6 C 0.266320910 0.899586260 0.069593320 C7 C 0.586950170 1.023411910 0.116922170 C8 C 0.315293680 0.919743950 0.118745050 C9 C 0.410870420 1.252424450 0.135162280 C10 C 0.532413160 1.096831740 0.091385780 C11 C 0.418972750 1.043605350 0.172216870 C12 C 0.362291340 1.009224240 0.122239170 C13 C 0.399878510 1.437948620 0.182050640 C14 C 0.361126050 1.079596020 0.076952260 C15 C 0.404838400 1.379525010 0.135801860 C16 C 0.479943940 1.099353950 0.111111550 C17 C 0.534736780 0.956266250 0.181843510 C18 C 0.407171570 1.238970180 0.226261440 C19 C 0.412037330 1.182055300 0.180450430 C20 C 0.401045460 1.367707580 0.227257440 C21 C 0.389762310 1.555650030 0.277701670 C22 C 0.388486330 1.632596470 0.228180240 C23 C 0.697199520 0.948569550 0.120718160 C24 C 0.698468660 0.871608500 0.170234890 C25 C 0.167465570 0.783128150 0.017522590 C26 C 0.166195370 0.860070150 -0.031999300 N1 N 0.215552620 0.946646130 -0.023690690 N2 N 0.217804690 0.810573950 0.063877890 N3 N 0.393711280 1.565745890 0.184819270 N4 N 0.395974400 1.429678470 0.272392370 N5 N 0.641114520 1.017529930 0.098690530 N6 N 0.643365680 0.881463830 0.186259110 O1 O 0.383275630 1.743639250 0.227491510 O2 O 0.385602940 1.602585860 0.318265980 O3 O 0.742220430 0.948352830 0.102553660 O4 O 0.744543250 0.807261790 0.193320130 O5 O 0.127163960 0.704349620 0.015756470 O6 O 0.124839440 0.845386200 -0.075025350 H1 H 0.415918510 1.228225140 0.053404210 H2 H 0.311623870 1.114179600 -0.006948020 H3 H 0.315752070 0.864861160 0.153496160 H4 H 0.532006630 1.150856680 0.056418390 H5 H 0.419879790 0.988983290 0.207367310 H6 H 0.403884460 1.434753730 0.101022470 H7 H 0.536129820 0.901542930 0.216864460 H8 H 0.408025350 1.185450110 0.261472380 H9 H 0.640985520 1.067758990 0.066086850 H10 H 0.644910430 0.830232390 0.218939540 H11 H 0.396740990 1.380184840 0.305347390 H12 H 0.392800700 1.617700100 0.152485840 H13 H 0.214082940 0.996630700 -0.056685670 H14 H 0.218008610 0.759118230 0.096172570 #END data_TH5_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 10.245 _cell_length_b 16.3265 _cell_length_c 16.6327 _cell_angle_alpha 90.0 _cell_angle_beta 96.2436 _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 0.472059370 0.248408700 0.784626540 C2 C 0.323483890 0.156829180 0.999709250 C3 C 0.583690650 0.391813140 0.792928580 C4 C 0.684451200 0.441701100 0.829560750 C5 C 0.499054050 0.186040280 0.919079380 C6 C 0.775399210 0.409960780 0.890711640 C7 C 0.232535290 0.188566330 0.938558220 C8 C 0.765679330 0.328300290 0.915295940 C9 C 0.549234700 0.175684480 0.756366920 C10 C 0.275498750 0.219198060 0.867266210 C11 C 0.640377090 0.189665810 0.897800090 C12 C 0.665925820 0.279489950 0.878822620 C13 C 0.615189540 0.074421520 0.663807650 C14 C 0.574815040 0.311287200 0.817560060 C15 C 0.536455140 0.141355600 0.679900420 C16 C 0.407941660 0.217836670 0.857818500 C17 C 0.457494710 0.155687390 0.989634420 C18 C 0.718434310 0.077835860 0.802266150 C19 C 0.640344090 0.143884420 0.817628980 C20 C 0.706130930 0.042677220 0.724959330 C21 C 0.778381680 -0.063180340 0.632412210 C22 C 0.678755920 -0.028407670 0.565423970 C23 C 0.047300200 0.159924560 1.018800780 C24 C 0.146933420 0.125164170 1.085793470 C25 C 0.892642450 0.542910350 0.905960490 C26 C 0.793005940 0.577682410 0.838976480 N1 N 0.697838450 0.523267020 0.807020910 N2 N 0.874015890 0.461782660 0.925479420 N3 N 0.606255170 0.037538810 0.587803100 N4 N 0.782418820 -0.023956580 0.706264200 N5 N 0.100197790 0.188488270 0.951157380 N6 N 0.276375710 0.127002560 1.069612020 O1 O 0.665294370 -0.057010750 0.498100840 O2 O 0.847935090 -0.120743210 0.620893620 O3 O -0.068898390 0.161943040 1.025228220 O4 O 0.113744200 0.098232210 1.148038330 O5 O 0.980744590 0.583954230 0.938971230 O6 O 0.798089100 0.647698620 0.816186060 H1 H 0.401338290 0.273087610 0.737077920 H2 H 0.513794080 0.416983130 0.745644530 H3 H 0.836585870 0.304331480 0.962689360 H4 H 0.204286200 0.243634090 0.820301310 H5 H 0.711090210 0.164985020 0.945352050 H6 H 0.466359670 0.165463130 0.632135890 H7 H 0.527089780 0.130981050 1.037342640 H8 H 0.789134720 0.052795560 0.849178440 H9 H 0.033358710 0.211209930 0.907530310 H10 H 0.340893320 0.103893110 1.114305900 H11 H 0.848531950 -0.047548830 0.749808840 H12 H 0.541012910 0.059787610 0.543031310 H13 H 0.632876340 0.547055880 0.762949760 H14 H 0.940416420 0.439728460 0.969719630 #END data_TH5_00048 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.3126 _cell_length_b 16.8196 _cell_length_c 19.0371 _cell_angle_alpha 90.0 _cell_angle_beta 62.9187 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.804362160 0.243018290 0.556777410 C2 C 0.694980610 0.049678020 0.440801630 C3 C 1.069443260 0.321921550 0.475335600 C4 C 1.160350260 0.368928680 0.408991130 C5 C 0.708985190 0.188802760 0.466303310 C6 C 1.099224260 0.388007330 0.356051040 C7 C 0.756100470 0.030598660 0.493743190 C8 C 0.947130020 0.360096830 0.369398730 C9 C 0.645581710 0.289040390 0.595521390 C10 C 0.793787560 0.091191330 0.533124010 C11 C 0.691234550 0.278326410 0.458800250 C12 C 0.858212460 0.313733580 0.435024010 C13 C 0.418579410 0.353829400 0.700054110 C14 C 0.919447590 0.294621800 0.488060650 C15 C 0.563611650 0.311621160 0.673817110 C16 C 0.770219260 0.169689210 0.519339150 C17 C 0.671477690 0.129370610 0.427184380 C18 C 0.441285950 0.349790880 0.567885860 C19 C 0.584341190 0.308151220 0.542486520 C20 C 0.357446800 0.372903420 0.647116010 C21 C 0.120610210 0.440586240 0.752384660 C22 C 0.187575420 0.419688970 0.810376680 C23 C 0.744491470 -0.113702860 0.469947490 C24 C 0.677550100 -0.092801680 0.411945770 C25 C 1.344701920 0.465474160 0.272057550 C26 C 1.411668420 0.444568860 0.330048140 N1 N 1.312193110 0.397963500 0.393391410 N2 N 1.193786000 0.434920460 0.290838330 N3 N 0.331195060 0.378007360 0.778327680 N4 N 0.212769020 0.414953870 0.675779080 N5 N 0.777551790 -0.049463160 0.505486510 N6 N 0.659141140 -0.012504370 0.402937050 O1 O 0.118875730 0.438553050 0.879045280 O2 O -0.003863160 0.476872070 0.772736440 O3 O 0.766359730 -0.181617700 0.483247340 O4 O 0.643666500 -0.143302440 0.376915500 O5 O 1.419391090 0.505774980 0.214249760 O6 O 1.542156990 0.467445860 0.320550180 H1 H 0.851889630 0.228181410 0.597942640 H2 H 1.117868050 0.307496750 0.515954450 H3 H 0.900923770 0.375206670 0.328052540 H4 H 0.841041720 0.075780940 0.573986970 H5 H 0.643705260 0.293157050 0.417634350 H6 H 0.609890240 0.297153950 0.715278500 H7 H 0.624092270 0.143498900 0.386086540 H8 H 0.392916830 0.364853290 0.527387470 H9 H 0.821588700 -0.064161620 0.543551200 H10 H 0.614916140 0.000354000 0.364535220 H11 H 0.167122540 0.429160670 0.638243150 H12 H 0.373830640 0.364657400 0.817250450 H13 H 1.357941790 0.384668550 0.431090820 H14 H 1.151246520 0.449188360 0.252082760 #END data_TH5_00049 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 12.3387 _cell_length_b 18.1406 _cell_length_c 12.7891 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.061413810 0.081017080 0.360786140 C2 C 0.138634570 0.301364850 0.461201240 C3 C -0.108051990 0.064105780 0.242000260 C4 C -0.160236670 0.081348300 0.147812810 C5 C 0.135049800 0.204589930 0.332668500 C6 C -0.110081970 0.128251490 0.075378400 C7 C 0.088483920 0.254461850 0.533636840 C8 C -0.007691980 0.157962920 0.097057080 C9 C 0.170309370 0.051500500 0.322114850 C10 C 0.061547990 0.182166910 0.505115660 C11 C 0.154236390 0.167822330 0.226731560 C12 C 0.043237240 0.140660500 0.190207580 C13 C 0.320029300 -0.032884590 0.308527360 C14 C -0.007007190 0.093671320 0.262771960 C15 C 0.219453000 -0.013789190 0.351598410 C16 C 0.084806090 0.157602550 0.405234030 C17 C 0.161906250 0.276023790 0.360166270 C18 C 0.319820640 0.080068150 0.206664310 C19 C 0.220557280 0.098489600 0.249552250 C20 C 0.370188070 0.014020430 0.236098780 C21 C 0.526855140 -0.070769390 0.218694270 C22 C 0.471910180 -0.122150540 0.298039530 C23 C 0.089853770 0.352015690 0.669524120 C24 C 0.144783570 0.403399050 0.590169700 C25 C -0.265694850 0.117761970 -0.046495010 C26 C -0.320641070 0.066385990 0.032857990 N1 N -0.262106970 0.053055440 0.123017110 N2 N -0.164952010 0.143914220 -0.017297620 N3 N 0.373049240 -0.098027810 0.335552050 N4 N 0.470216120 -0.007164170 0.195249950 N5 N 0.066840330 0.281985000 0.633259220 N6 N 0.163997440 0.372840310 0.492945040 O1 O 0.512727930 -0.179487990 0.325335060 O2 O 0.613438330 -0.085306990 0.179872870 O3 O 0.068538350 0.371813950 0.757266210 O4 O 0.169219480 0.466008820 0.611795050 O5 O -0.308062530 0.133924670 -0.128433540 O6 O -0.408791380 0.039751480 0.017036150 H1 H 0.022416390 0.044547430 0.417111230 H2 H -0.147580960 0.027738960 0.297541810 H3 H 0.030425800 0.194215150 0.040456760 H4 H 0.022739020 0.146305570 0.561779750 H5 H 0.193234720 0.204296120 0.170412480 H6 H 0.181313640 -0.050487540 0.407603910 H7 H 0.200749750 0.312777240 0.304686490 H8 H 0.359338680 0.115989840 0.150535580 H9 H 0.030653230 0.248754150 0.686419130 H10 H 0.200233910 0.407351480 0.441484900 H11 H 0.507427290 0.026146100 0.142853280 H12 H 0.337823720 -0.132456350 0.387771510 H13 H -0.299348430 0.019112220 0.174569680 H14 H -0.129752600 0.177704510 -0.070365510 #END data_TH5_00050 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 24.2308 _cell_length_b 24.2308 _cell_length_c 24.2303 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.155920380 0.344083410 0.344104620 C2 C 0.002971790 0.391692470 0.280425200 C3 C -0.158433950 0.265679690 0.417484380 C4 C -0.141708880 0.246995910 0.469594160 C5 C -0.067188340 0.391713140 0.350657140 C6 C -0.108305810 0.280394290 0.502996810 C7 C -0.030431370 0.358296060 0.247021670 C8 C -0.091591540 0.332510470 0.484323960 C9 C -0.182828010 0.399353860 0.358279250 C10 C -0.082542800 0.341573530 0.265700430 C11 C -0.094100270 0.405894550 0.405922890 C12 C -0.108284400 0.350628570 0.432838100 C13 C -0.252981850 0.469592350 0.358293190 C14 C -0.141748780 0.317170270 0.399375530 C15 C -0.234311340 0.417473600 0.341583890 C16 C -0.100651430 0.358255240 0.317193880 C17 C -0.015700410 0.408403840 0.332543370 C18 C -0.167469270 0.484307620 0.408418220 C19 C -0.149363900 0.432813780 0.391740650 C20 C -0.219577710 0.502992500 0.391692480 C21 C -0.290328860 0.576952120 0.393275330 C22 C -0.326920850 0.540364500 0.356686180 C23 C 0.040320300 0.356721880 0.173059110 C24 C 0.076914800 0.393302650 0.209653940 C25 C -0.106687710 0.209616170 0.576933020 C26 C -0.143275890 0.173027760 0.540339780 N1 N -0.157350500 0.195450820 0.489825190 N2 N -0.092643470 0.260147270 0.554530440 N3 N -0.304516730 0.489836780 0.342634920 N4 N -0.239806840 0.554538730 0.407332670 N5 N -0.010196310 0.342652210 0.195477840 N6 N 0.054508030 0.407349460 0.260182780 O1 O -0.372035440 0.555006260 0.341438300 O2 O -0.304962330 0.622070980 0.408518130 O3 O 0.054946090 0.341497570 0.127930520 O4 O 0.122031110 0.408549150 0.195016510 O5 O -0.091423450 0.194967830 0.622041120 O6 O -0.158489930 0.127893890 0.554958320 H1 H -0.181893070 0.318114440 0.318130420 H2 H -0.184292870 0.239503430 0.391951000 H3 H -0.065733060 0.358040380 0.510504080 H4 H -0.108076420 0.315719400 0.239519660 H5 H -0.068124630 0.431863880 0.431893770 H6 H -0.260492930 0.391941410 0.315729050 H7 H 0.010479910 0.434258560 0.358076900 H8 H -0.141933410 0.510486500 0.434272190 H9 H -0.033854560 0.318537600 0.170890400 H10 H 0.079094410 0.431464850 0.283841310 H11 H -0.216150970 0.579122460 0.431453560 H12 H -0.329102400 0.466184430 0.318512610 H13 H -0.181464860 0.170864000 0.466165880 H14 H -0.068520390 0.283798580 0.579116480 #END data_TH5_00051 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.2041 _cell_length_b 12.2058 _cell_length_c 18.2398 _cell_angle_alpha 132.0115 _cell_angle_beta 90.0077 _cell_angle_gamma 59.9998 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.084449740 0.331022820 0.623279780 C2 C 0.248797880 0.619174300 0.795859170 C3 C 0.130086730 0.088817250 0.614181430 C4 C 0.108166510 0.062315620 0.674787140 C5 C 0.072505540 0.582701150 0.795972470 C6 C 0.027456130 0.223768520 0.795870930 C7 C 0.329505560 0.457727750 0.674776580 C8 C -0.031414310 0.411889790 0.856475390 C9 C -0.074392560 0.502711150 0.674676460 C10 C 0.281050000 0.358448240 0.614171250 C11 C -0.064921370 0.629827340 0.847371760 C12 C -0.009251140 0.436732040 0.795979060 C13 C -0.287288150 0.679104980 0.674788120 C14 C 0.071602580 0.274988190 0.674676380 C15 C -0.139578530 0.509422430 0.614182960 C16 C 0.153360810 0.420959610 0.674671000 C17 C 0.119544950 0.681520540 0.856468660 C18 C -0.301078660 0.832503590 0.856474080 C19 C -0.155248100 0.664459890 0.795979400 C20 C -0.367996000 0.840563610 0.795871320 C21 C -0.591223100 1.029930590 0.801653300 C22 C -0.502809420 0.853062440 0.669011830 C23 C 0.514984540 0.487795780 0.668992790 C24 C 0.426578770 0.664645040 0.801635900 C25 C 0.061406450 0.012092190 0.801651650 C26 C 0.149831710 -0.164776800 0.669008890 N1 N 0.164729910 -0.122147860 0.618051820 N2 N 0.008385520 0.190606410 0.852607330 N3 N -0.358278980 0.693558540 0.618052790 N4 N -0.514620340 1.006331330 0.852609340 N5 N 0.457419160 0.400800990 0.618039570 N6 N 0.301070830 0.713555350 0.852592390 O1 O -0.556563680 0.854403290 0.613761040 O2 O -0.718642650 1.178606260 0.856906760 O3 O 0.626796870 0.429740060 0.613736800 O4 O 0.464747420 0.753911520 0.856888480 O5 O 0.040216290 -0.004828470 0.856907130 O6 O 0.202324920 -0.329058350 0.613754660 H1 H 0.147208980 0.205483930 0.529128470 H2 H 0.192729620 -0.037142370 0.520449820 H3 H -0.093721230 0.535889770 0.950207020 H4 H 0.344341580 0.233634710 0.520439620 H5 H -0.127673370 0.755368840 0.941523080 H6 H -0.078081470 0.385247000 0.520451180 H7 H 0.057876590 0.806673050 0.950200350 H8 H -0.364534200 0.958302820 0.950205860 H9 H 0.516863400 0.284462610 0.530601380 H10 H 0.243956430 0.830379840 0.940030510 H11 H -0.574315400 1.124090650 0.940047670 H12 H -0.301404170 0.578138030 0.530614570 H13 H 0.223275470 -0.240155520 0.530613510 H14 H -0.049650290 0.305782610 0.940045670 #END data_TH5_00052 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 17.6083 _cell_length_b 16.8658 _cell_length_c 13.9263 _cell_angle_alpha 90.0 _cell_angle_beta 139.6868 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.486053110 0.523856880 0.019652080 C2 C 0.301532890 0.743970280 -0.116728610 C3 C 0.362675210 0.393974990 -0.098285060 C4 C 0.271505670 0.349889940 -0.227553420 C5 C 0.361426060 0.632825250 -0.155499160 C6 C 0.208743620 0.380671450 -0.366210060 C7 C 0.364297400 0.713191160 0.021929190 C8 C 0.237083050 0.455570990 -0.375743660 C9 C 0.563875140 0.540928550 0.007687200 C10 C 0.425939820 0.641726580 0.071845560 C11 C 0.369898170 0.580825780 -0.236961740 C12 C 0.327188490 0.498685570 -0.247607110 C13 C 0.742280470 0.547816970 0.087677040 C14 C 0.390065530 0.467847700 -0.108699580 C15 C 0.683705340 0.528949410 0.116678060 C16 C 0.424301780 0.601989320 -0.016592360 C17 C 0.300344280 0.703319490 -0.205619970 C18 C 0.558121080 0.590552140 -0.160770250 C19 C 0.501000870 0.571768570 -0.131218200 C20 C 0.679520970 0.578603570 -0.050974930 C21 C 0.860474800 0.587136030 0.024980390 C22 C 0.929225820 0.553413290 0.176869530 C23 C 0.305519390 0.826326420 0.068397280 C24 C 0.236753420 0.860040550 -0.083504980 C25 C 0.083574040 0.260533840 -0.495215130 C26 C 0.152321430 0.226816680 -0.343322920 N1 N 0.240318780 0.275148450 -0.223286700 N2 N 0.118738510 0.334776550 -0.491883830 N3 N 0.862929010 0.536898590 0.193605630 N4 N 0.741354790 0.596539760 -0.074982460 N5 N 0.363055180 0.755608540 0.106657140 N6 N 0.241480560 0.815235450 -0.161935400 O1 O 1.033821910 0.542285790 0.274237680 O2 O 0.907790190 0.604089860 -0.004200380 O3 O 0.308669580 0.859608950 0.148136600 O4 O 0.182601040 0.921405950 -0.130327630 O5 O 0.004466730 0.224375900 -0.609027820 O6 O 0.130482250 0.162571180 -0.330589850 H1 H 0.534855680 0.499924090 0.127468970 H2 H 0.410716690 0.369602710 0.008503740 H3 H 0.187950990 0.478856150 -0.483625870 H4 H 0.474247100 0.618410860 0.179358170 H5 H 0.321093670 0.604763850 -0.344776400 H6 H 0.733109730 0.505148780 0.224378860 H7 H 0.251485460 0.727660270 -0.312775840 H8 H 0.510359880 0.614417110 -0.267732710 H9 H 0.407987460 0.734119250 0.207045630 H10 H 0.195756620 0.838195830 -0.261811810 H11 H 0.697216220 0.618813680 -0.174579170 H12 H 0.909433920 0.514717630 0.294265680 H13 H 0.284843860 0.252143290 -0.123947540 H14 H 0.072626950 0.356223070 -0.592800410 #END data_TH5_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,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 13.9083 _cell_length_b 11.4548 _cell_length_c 16.4902 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.924159800 0.026822650 0.620244480 C2 C 1.040972450 0.359738300 0.549717570 C3 C 0.823746510 -0.086701460 0.512910020 C4 C 0.820802350 -0.139630250 0.436342800 C5 C 1.041039490 0.149745930 0.549662360 C6 C 0.902757550 -0.139627730 0.386860680 C7 C 0.959020090 0.359736970 0.599201590 C8 C 0.987741440 -0.086693440 0.413892940 C9 C 1.009985080 -0.034622350 0.659375300 C10 C 0.917994060 0.253851120 0.623963340 C11 C 1.075835980 0.026828910 0.528667260 C12 C 0.990019650 -0.034649740 0.489543610 C13 C 1.097257070 -0.139570720 0.762068110 C14 C 0.907916850 -0.034654360 0.539115840 C15 C 1.012268000 -0.086654870 0.735029340 C16 C 0.958937600 0.149744270 0.599234200 C17 C 1.081989540 0.253854070 0.524942740 C18 C 1.176265980 -0.086639520 0.636019300 C19 C 1.092089970 -0.034616410 0.609805230 C20 C 1.179214290 -0.139561550 0.712589080 C21 C 1.273003310 -0.247749810 0.816121250 C22 C 1.183223690 -0.247756150 0.870324600 C23 C 0.955128010 0.576194140 0.601589350 C24 C 1.044899650 0.576195740 0.547374630 C25 C 0.816788610 -0.247803660 0.278598620 C26 C 0.727007570 -0.247798130 0.332801880 N1 N 0.737821110 -0.193290740 0.407003380 N2 N 0.896578470 -0.193284390 0.311148920 N3 N 1.103435090 -0.193231420 0.837778570 N4 N 1.262199620 -0.193209600 0.741931320 N5 N 0.920623270 0.467099810 0.622392930 N6 N 1.079380740 0.467102600 0.526541820 O1 O 1.182939550 -0.292427970 0.936630520 O2 O 1.347509720 -0.292434210 0.837263880 O3 O 0.917747620 0.665571290 0.624192160 O4 O 1.082303470 0.665573650 0.524801440 O5 O 0.817067630 -0.292444280 0.212282090 O6 O 0.652483750 -0.292423660 0.311640710 H1 H 0.860434580 0.026823440 0.658721330 H2 H 0.759904180 -0.087189880 0.550742660 H3 H 1.050781070 -0.087173100 0.375114520 H4 H 0.854551720 0.254817610 0.662267300 H5 H 1.139561650 0.026837510 0.490190930 H6 H 0.949225500 -0.087145090 0.773804570 H7 H 1.145432580 0.254822990 0.486639560 H8 H 1.240111670 -0.087113820 0.598190390 H9 H 0.861445120 0.468488280 0.658130260 H10 H 1.138559770 0.468491800 0.490805550 H11 H 1.321960440 -0.193903750 0.706880290 H12 H 1.044831070 -0.193925850 0.874192440 H13 H 0.678056500 -0.193972770 0.442049910 H14 H 0.955181250 -0.193975540 0.274733450 #END data_TH5_00054 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 22.0112 _cell_length_b 39.1273 _cell_length_c 10.8565 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.849198790 0.589115220 0.619479460 C2 C 0.832033430 0.686098030 0.435430660 C3 C 0.753238410 0.550340610 0.629185240 C4 C 0.708476810 0.532260830 0.564558070 C5 C 0.842852330 0.624923040 0.435318260 C6 C 0.708476740 0.532260560 0.435436550 C7 C 0.832035630 0.686098790 0.564550890 C8 C 0.753237000 0.550340880 0.370807470 C9 C 0.907498590 0.574302960 0.564674050 C10 C 0.837490200 0.655252580 0.629183540 C11 C 0.849198780 0.589115190 0.380511950 C12 C 0.797244910 0.568118050 0.435318040 C13 C 1.007100810 0.549005730 0.564560210 C14 C 0.797245700 0.568117740 0.564672960 C15 C 0.956876740 0.561761100 0.629185800 C16 C 0.842853050 0.624923610 0.564671890 C17 C 0.837487140 0.655251230 0.370802070 C18 C 0.956880360 0.561763780 0.370811050 C19 C 0.907499830 0.574303760 0.435318860 C20 C 1.007103000 0.549007530 0.435439340 C21 C 1.109766250 0.522928520 0.429278920 C22 C 1.109764750 0.522927690 0.570725310 C23 C 0.820897400 0.749157910 0.570709930 C24 C 0.820889340 0.749156830 0.429261780 C25 C 0.616964800 0.495308470 0.429275400 C26 C 0.616962110 0.495311070 0.570723190 N1 N 0.663088390 0.513931650 0.625061190 N2 N 0.663087270 0.513931480 0.374935550 N3 N 1.058022680 0.536071280 0.625064370 N4 N 1.058027770 0.536076020 0.374937620 N5 N 0.826504800 0.717376230 0.625049880 N6 N 0.826505950 0.717375160 0.374927100 O1 O 1.152157230 0.512160040 0.629645950 O2 O 1.152155200 0.512156040 0.370359870 O3 O 0.816309220 0.775196660 0.629630300 O4 O 0.816286920 0.775194080 0.370337860 O5 O 0.579169230 0.480057360 0.370353360 O6 O 0.579160630 0.480064980 0.629646620 H1 H 0.849199580 0.589116290 0.719880670 H2 H 0.752831050 0.550174890 0.729138910 H3 H 0.752827180 0.550176000 0.270853810 H4 H 0.837439940 0.655534880 0.729137170 H5 H 0.849198000 0.589116880 0.280110730 H6 H 0.957333590 0.561643250 0.729139640 H7 H 0.837438350 0.655532790 0.270848310 H8 H 0.957340850 0.561649260 0.270857230 H9 H 0.826437600 0.717781700 0.718292270 H10 H 0.826430890 0.717778920 0.281684660 H11 H 1.058688440 0.535908070 0.281695040 H12 H 1.058683110 0.535904700 0.718306900 H13 H 0.662494560 0.513698450 0.718303790 H14 H 0.662496870 0.513694350 0.281692960 #END data_TH5_00055 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 9.3955 _cell_length_b 16.6023 _cell_length_c 17.391 _cell_angle_alpha 50.3412 _cell_angle_beta 77.6916 _cell_angle_gamma 45.6419 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.125105540 0.304484430 0.355565090 C2 C -0.256324580 0.750514390 0.237774460 C3 C 0.181924150 0.099698270 0.548658330 C4 C 0.085733660 0.064047960 0.616609830 C5 C -0.221891560 0.569735720 0.274931190 C6 C -0.143345910 0.175800210 0.575323200 C7 C -0.027247940 0.638766400 0.279056820 C8 C -0.276474340 0.323320910 0.466043290 C9 C 0.026701360 0.352388830 0.256924950 C10 C 0.104882260 0.491624210 0.318477920 C11 C -0.298856480 0.511307910 0.279154550 C12 C -0.180180860 0.357535630 0.399545020 C13 C 0.024492440 0.353319100 0.118298270 C14 C 0.049313030 0.245580150 0.440905640 C15 C 0.140159720 0.296964930 0.208846750 C16 C 0.007599530 0.457784010 0.316290700 C17 C -0.353521530 0.715243790 0.235865830 C18 C -0.318235700 0.520596470 0.126222390 C19 C -0.202793670 0.464347710 0.215560530 C20 C -0.204587640 0.465079050 0.077006320 C21 C -0.217583130 0.471254710 -0.067809120 C22 C 0.033363450 0.348830710 -0.022578020 C23 C -0.052022410 0.819893630 0.242665560 C24 C -0.302969320 0.942305570 0.197451100 C25 C -0.116528120 -0.006071840 0.754513170 C26 C 0.134419080 -0.128487370 0.799743560 N1 N 0.211798310 -0.081171960 0.725809680 N2 N -0.231959520 0.135307490 0.645833190 N3 N 0.130809980 0.301375060 0.066791100 N4 N -0.312953800 0.517875560 -0.013200150 N5 N 0.062378870 0.678883720 0.279384690 N6 N -0.381373740 0.895359630 0.199406300 O1 O 0.137043200 0.298187450 -0.062723840 O2 O -0.322964110 0.522582550 -0.145624500 O3 O 0.037766670 0.845900820 0.245647480 O4 O -0.422249260 1.070289640 0.162776360 O5 O -0.205479810 -0.032360570 0.810484570 O6 O 0.254539900 -0.256759110 0.893401490 H1 H 0.303230650 0.217592280 0.387666440 H2 H 0.359424790 0.012352380 0.581426350 H3 H -0.453637510 0.408993170 0.434893580 H4 H 0.282054330 0.405949950 0.350267300 H5 H -0.476983230 0.598208590 0.247050720 H6 H 0.317483810 0.210454240 0.240173240 H7 H -0.531013140 0.802585820 0.203732530 H8 H -0.495578570 0.607116680 0.093618970 H9 H 0.227573700 0.599385930 0.308945430 H10 H -0.547026920 0.977250800 0.169352180 H11 H -0.478392490 0.598580980 -0.043933890 H12 H 0.296221360 0.220683850 0.095685690 H13 H 0.377464850 -0.163066690 0.756793930 H14 H -0.397142230 0.214803990 0.617186260 #END data_TH5_00056 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.63 _cell_length_b 19.0974 _cell_length_c 12.2011 _cell_angle_alpha 90.0 _cell_angle_beta 130.1477 _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 0.205232340 0.128550310 0.898564740 C2 C 0.094045930 0.091152750 1.137223050 C3 C 0.058641850 0.114485940 0.621229800 C4 C -0.043385550 0.136109780 0.491543260 C5 C 0.107622570 0.162111050 0.986094120 C6 C -0.106213780 0.188748050 0.490906520 C7 C 0.156876860 0.038515650 1.137864830 C8 C -0.067082110 0.219815890 0.619955700 C9 C 0.268487090 0.197876650 0.960042630 C10 C 0.195198250 0.047923130 1.061978700 C11 C 0.088955210 0.225968470 0.897387890 C12 C 0.033700210 0.198158150 0.747468380 C13 C 0.422059320 0.278183860 1.065559300 C14 C 0.096643110 0.145425730 0.748105920 C15 C 0.376038710 0.211367920 1.012668970 C16 C 0.170564790 0.109378200 0.986733960 C17 C 0.069469840 0.153255370 1.060697230 C18 C 0.250324160 0.316696700 1.011410540 C19 C 0.205547220 0.250609730 0.959410040 C20 C 0.359235040 0.330820870 1.064932360 C21 C 0.514586280 0.416064270 1.173650040 C22 C 0.583409060 0.358401950 1.174341580 C23 C 0.145844150 -0.037084270 1.293702670 C24 C 0.077005550 0.020575710 1.292988870 C25 C -0.253509060 0.181593950 0.226421800 C26 C -0.184687270 0.123926780 0.227120780 N1 N -0.085515090 0.106652510 0.360671800 N2 N -0.207223270 0.208618960 0.359437720 N3 N 0.530041950 0.294553360 1.119799920 N4 N 0.408343140 0.396518350 1.118590400 N5 N 0.179346130 -0.022403210 1.215432570 N6 N 0.057642790 0.079564260 1.214199900 O1 O 0.677465370 0.368543380 1.219539810 O2 O 0.551298260 0.474247780 1.218248330 O3 O 0.168737750 -0.091278350 1.358349340 O4 O 0.042536100 0.014416310 1.357025920 O5 O -0.341775490 0.201610940 0.116938070 O6 O -0.215621250 0.095894050 0.118220920 H1 H 0.254086960 0.087619780 0.899063520 H2 H 0.106635020 0.073696860 0.620541330 H3 H -0.116363870 0.260519300 0.618280900 H4 H 0.243770400 0.006848340 1.063167750 H5 H 0.040100710 0.266896060 0.896896800 H6 H 0.425378930 0.170990540 1.013640110 H7 H 0.020773020 0.193676950 1.060902320 H8 H 0.202398870 0.357812630 1.011412880 H9 H 0.224632790 -0.060882250 1.216901350 H10 H 0.012177120 0.117105710 1.214731790 H11 H 0.363992060 0.435062400 1.118830740 H12 H 0.576430750 0.257072810 1.120961950 H13 H -0.041080970 0.068571250 0.359433250 H14 H -0.253524260 0.246566780 0.357275880 #END data_TH5_00057 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.757 _cell_length_b 11.9946 _cell_length_c 39.2211 _cell_angle_alpha 90.0 _cell_angle_beta 157.6425 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.085455800 0.692805030 0.943296260 C2 C 0.113961720 1.030920510 0.989824780 C3 C 0.082895940 0.662660500 0.876689210 C4 C 0.199787360 0.677934710 0.886143570 C5 C 0.294435220 0.866915260 1.028570010 C6 C 0.420306910 0.732674300 0.961813830 C7 C -0.106554860 0.976181040 0.914156810 C8 C 0.524161730 0.772199830 1.028107260 C9 C 0.276996860 0.634103070 1.031046630 C10 C -0.126034510 0.866060680 0.895782330 C11 C 0.493574130 0.794113700 1.083340460 C12 C 0.407574190 0.756775500 1.018241820 C13 C 0.444496230 0.494189540 1.126154000 C14 C 0.186658310 0.701934950 0.942435650 C15 C 0.249765010 0.537365460 1.040357330 C16 C 0.073519080 0.812077500 0.952764130 C17 C 0.315240360 0.975598790 1.047201930 C18 C 0.691023750 0.646905910 1.191776580 C19 C 0.497913790 0.688943490 1.106854390 C20 C 0.665011120 0.548932450 1.201824750 C21 C 0.847990790 0.407269910 1.303398590 C22 C 0.606423840 0.347303630 1.220504700 C23 C -0.302894040 1.142665040 0.870688260 C24 C -0.061328080 1.202634400 0.953576160 C25 C 0.444126020 0.710526930 0.907317290 C26 C 0.202546060 0.650569670 0.824419950 N1 N 0.103057050 0.640000590 0.821866950 N2 N 0.530230950 0.746040200 0.968449370 N3 N 0.426703110 0.396980400 1.139286560 N4 N 0.853871320 0.503028260 1.285872390 N5 N -0.302050880 1.034409090 0.858926690 N6 N 0.125122880 1.140443450 1.005509740 O1 O 0.577006710 0.262752600 1.226426260 O2 O 1.019834900 0.372666660 1.378378160 O3 O -0.480239900 1.187501450 0.819709000 O4 O -0.037424500 1.297437140 0.971647080 O5 O 0.550217900 0.725307520 0.917843760 O6 O 0.107356990 0.615407730 0.765877060 H1 H -0.086015580 0.650242690 0.884457430 H2 H -0.087746280 0.620172410 0.817854450 H3 H 0.694924370 0.814465250 1.086423410 H4 H -0.297571600 0.824443310 0.837026870 H5 H 0.665037850 0.836683080 1.142177950 H6 H 0.079832260 0.494344070 0.982217330 H7 H 0.485116650 1.018727810 1.105601490 H8 H 0.862495640 0.688639790 1.250791590 H9 H -0.462484460 0.995963500 0.804030420 H10 H 0.283172550 1.181058550 1.059895080 H11 H 1.014224890 0.541629100 1.341146630 H12 H 0.268565930 0.356525730 1.085272460 H13 H -0.056118390 0.600327110 0.766842930 H14 H 0.689556640 0.785413270 1.022717610 #END data_TH5_00058 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.1165 _cell_length_b 10.9563 _cell_length_c 22.9955 _cell_angle_alpha 90.0 _cell_angle_beta 106.9724 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.292648250 0.131601380 0.074996140 C2 C 0.314276300 0.313970780 -0.087153990 C3 C 0.479190850 0.121984630 0.166553070 C4 C 0.566205010 0.186024470 0.209248190 C5 C 0.300650990 0.314085790 0.015128860 C6 C 0.566206010 0.313971810 0.209247830 C7 C 0.314271220 0.186024720 -0.087154980 C8 C 0.479195130 0.378012840 0.166551300 C9 C 0.183651780 0.185910120 0.085287730 C10 C 0.307401690 0.121981640 -0.035580420 C11 C 0.292649770 0.368395830 0.074994630 C12 C 0.393645910 0.314088530 0.124571990 C13 C -0.002564670 0.186025830 0.102855950 C14 C 0.393643630 0.185909910 0.124573140 C15 C 0.091333980 0.121986460 0.093998820 C16 C 0.300648710 0.185908440 0.015128550 C17 C 0.307409320 0.378013500 -0.035579030 C18 C 0.091328460 0.378011650 0.093991550 C19 C 0.183650180 0.314089010 0.085285180 C20 C -0.002568220 0.313972530 0.102851440 C21 C -0.194507060 0.320079930 0.120966970 C22 C -0.194505010 0.179919780 0.120969730 C23 C 0.328289800 0.179917960 -0.192591620 C24 C 0.328306110 0.320079850 -0.192588580 C25 C 0.744098300 0.320077660 0.296517330 C26 C 0.744102200 0.179916150 0.296514520 N1 N 0.654436450 0.126071910 0.252535530 N2 N 0.654440160 0.373923010 0.252534440 N3 N -0.097768550 0.126073350 0.111840170 N4 N -0.097777130 0.373925550 0.111829040 N5 N 0.321235940 0.126074040 -0.139449770 N6 N 0.321235480 0.373922300 -0.139449850 O1 O -0.273762350 0.121536180 0.128448650 O2 O -0.273756400 0.378464430 0.128454320 O3 O 0.334057030 0.121531850 -0.236131650 O4 O 0.334101320 0.378466390 -0.236123120 O5 O 0.817569200 0.378464200 0.332542210 O6 O 0.817583020 0.121528840 0.332533050 H1 H 0.292645990 0.032113170 0.074994770 H2 H 0.479982230 0.022939910 0.166944340 H3 H 0.479992390 0.477057550 0.166940400 H4 H 0.307464580 0.022936930 -0.036051700 H5 H 0.292651750 0.467884030 0.074991260 H6 H 0.090479420 0.022941570 0.094083180 H7 H 0.307470780 0.477058300 -0.036050690 H8 H 0.090467920 0.477056540 0.094067960 H9 H 0.321317100 0.033679530 -0.140128250 H10 H 0.321332940 0.466316810 -0.140124620 H11 H -0.099011720 0.466320240 0.111945220 H12 H -0.099004020 0.033678750 0.111955280 H13 H 0.655589440 0.033677210 0.253091120 H14 H 0.655588330 0.466317690 0.253094700 #END data_TH5_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 10.5449 _cell_length_b 12.9023 _cell_length_c 25.9466 _cell_angle_alpha 90.0 _cell_angle_beta 49.979 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.918216020 0.633902900 0.644117450 C2 C 1.428748390 0.600499830 0.465876040 C3 C 0.849031830 0.619249520 0.759900640 C4 C 0.873366960 0.657736650 0.803469200 C5 C 1.201800720 0.697740700 0.560788750 C6 C 0.979012440 0.742379510 0.783998940 C7 C 1.323103930 0.515858550 0.485344210 C8 C 1.060436950 0.788621540 0.720939150 C9 C 0.863319570 0.731198550 0.629513690 C10 C 1.155742440 0.522484270 0.542957040 C11 C 1.113737600 0.790552370 0.608082650 C12 C 1.035723060 0.750142900 0.678247740 C13 C 0.693046950 0.836106590 0.618651520 C14 C 0.929884000 0.665348360 0.697753750 C15 C 0.726074650 0.740881950 0.633866340 C16 C 1.095965840 0.612945700 0.580293180 C17 C 1.367146230 0.691859910 0.503998470 C18 C 0.937481930 0.910251820 0.594898640 C19 C 0.969159060 0.815993910 0.610005740 C20 C 0.798697520 0.920747520 0.599176750 C21 C 0.628120920 1.032847410 0.587076630 C22 C 0.512388590 0.940125830 0.608408060 C23 C 1.552085750 0.411670720 0.388412240 C24 C 1.667820300 0.504389790 0.367088740 C25 C 0.925738910 0.738474900 0.892048760 C26 C 0.810018630 0.645746560 0.913375400 N1 N 0.794935080 0.614137760 0.866647010 N2 N 0.999586610 0.778101110 0.828930420 N3 N 0.556438710 0.850042600 0.622232590 N4 N 0.761103690 1.014003680 0.584504500 N5 N 1.389683970 0.426520840 0.445931270 N6 N 1.594328090 0.590485200 0.408215440 O1 O 0.391666900 0.946121790 0.612678250 O2 O 0.603800530 1.116095040 0.573587090 O3 O 1.600501930 0.331699710 0.356882010 O4 O 1.812662050 0.501661290 0.317798280 O5 O 0.949901610 0.773803600 0.928155940 O6 O 0.737783630 0.603813080 0.967247810 H1 H 0.836071540 0.568086260 0.659255190 H2 H 0.766986390 0.553693750 0.775460210 H3 H 1.141959460 0.854107260 0.706353760 H4 H 1.075009030 0.456513420 0.557591520 H5 H 1.195891930 0.856364950 0.592940390 H6 H 0.643505140 0.675843110 0.648892010 H7 H 1.449971870 0.756935690 0.488488630 H8 H 1.018484540 0.976255250 0.579772100 H9 H 1.314894840 0.364757080 0.459360080 H10 H 1.672119940 0.650964230 0.393530390 H11 H 0.836263580 1.075822210 0.570372390 H12 H 0.479022770 0.789613110 0.636219170 H13 H 0.718289670 0.552953590 0.881403760 H14 H 1.075505390 0.839170950 0.815571020 #END data_TH5_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,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 51.3791 _cell_length_b 10.9138 _cell_length_c 18.8871 _cell_angle_alpha 90.0 _cell_angle_beta 151.5107 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.067740740 0.463514660 0.995554840 C2 C 0.157013670 0.323117720 1.387766040 C3 C 0.045104450 0.696510910 0.940501280 C4 C 0.064699560 0.817116770 0.988229520 C5 C 0.151370000 0.431750540 1.263701470 C6 C 0.120999900 0.839405620 1.125267550 C7 C 0.100714260 0.300824700 1.250729600 C8 C 0.157763790 0.741112210 1.214722380 C9 C 0.098271710 0.409469760 1.005261860 C10 C 0.069662220 0.344435250 1.119517110 C11 C 0.171936860 0.504763820 1.249174510 C12 C 0.138075190 0.622365670 1.166770180 C13 C 0.109656880 0.300976220 0.922610640 C14 C 0.081673120 0.600036580 1.029483050 C15 C 0.075762440 0.344539720 0.895758740 C16 C 0.094968590 0.409419970 1.126417440 C17 C 0.182322750 0.389043140 1.393739550 C18 C 0.188421470 0.389127400 1.169979760 C19 C 0.154674260 0.431794620 1.142549610 C20 C 0.165957500 0.323257010 1.059651350 C21 C 0.180326990 0.212481220 0.980865110 C22 C 0.118652310 0.188069770 0.830744810 C23 C 0.103898760 0.187780570 1.372196970 C24 C 0.165572600 0.212211720 1.522318490 C25 C 0.106138150 1.064210390 1.089177780 C26 C 0.044463120 1.039793570 0.939063150 N1 N 0.029614820 0.917648320 0.902870460 N2 N 0.138676010 0.960825580 1.168332520 N3 N 0.089070640 0.235057160 0.816076950 N4 N 0.198133780 0.278214500 1.081547810 N5 N 0.077245750 0.234849000 1.250013460 N6 N 0.186305900 0.278024030 1.515469930 O1 O 0.097785890 0.131715530 0.732980840 O2 O 0.210840680 0.176483360 1.008157780 O3 O 0.080633400 0.131352370 1.362516430 O4 O 0.193688210 0.176151120 1.637709580 O5 O 0.124583340 1.166767340 1.134127250 O6 O 0.011524320 1.122007920 0.858953360 H1 H 0.023963410 0.446180550 0.888999400 H2 H 0.001443750 0.680256050 0.834226790 H3 H 0.201267700 0.759366310 1.320614970 H4 H 0.026106030 0.326681170 1.014008050 H5 H 0.215714510 0.522092260 1.355735400 H6 H 0.032231710 0.326792330 0.789293020 H7 H 0.225931560 0.405795080 1.500393150 H8 H 0.232056650 0.405874150 1.275684330 H9 H 0.036627990 0.218026930 1.151875530 H10 H 0.226999120 0.293407970 1.615250370 H11 H 0.238865170 0.293589990 1.179958210 H12 H 0.048489740 0.218240290 0.716570730 H13 H -0.011154500 0.902991630 0.803647090 H14 H 0.179219170 0.978361450 1.267019730 #END data_TH5_00061 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.3395 _cell_length_b 18.7086 _cell_length_c 20.9985 _cell_angle_alpha 90.0 _cell_angle_beta 109.5793 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.385709740 1.139828700 0.299388630 C2 C 0.173737130 1.118986750 0.111677750 C3 C 0.390719630 1.254665450 0.370564560 C4 C 0.349555230 1.297533970 0.405474580 C5 C 0.234353620 1.114167640 0.232977450 C6 C 0.268344250 1.277560710 0.408692460 C7 C 0.254947680 1.138957340 0.108459090 C8 C 0.228211690 1.214699400 0.377002020 C9 C 0.387357380 1.067164220 0.333082750 C10 C 0.326198500 1.146534680 0.168010010 C11 C 0.235410730 1.102863610 0.305343100 C12 C 0.269292390 1.172702780 0.342652040 C13 C 0.448982730 0.957485690 0.388299910 C14 C 0.350650970 1.192711410 0.339429530 C15 C 0.458519250 1.022778620 0.358849320 C16 C 0.315710570 1.134176030 0.229753250 C17 C 0.163689080 1.106570160 0.174450610 C18 C 0.296012910 0.982807060 0.365282160 C19 C 0.305998920 1.047153210 0.336304400 C20 C 0.367771100 0.937509700 0.391513790 C21 C 0.427493570 0.823526200 0.448587050 C22 C 0.516456720 0.845407880 0.445064180 C23 C 0.196270450 1.144843960 -0.016726370 C24 C 0.107304310 1.122973080 -0.013200150 C25 C 0.263402210 1.384686100 0.476903590 C26 C 0.352362610 1.406568920 0.473373870 N1 N 0.387081010 1.360498330 0.437725560 N2 N 0.229763760 1.321808500 0.443958230 N3 N 0.518580730 0.910780600 0.415023100 N4 N 0.361260660 0.872083000 0.421246460 N5 N 0.261970820 1.150770010 0.044935190 N6 N 0.104657100 1.112078200 0.051169720 O1 O 0.579774940 0.807848550 0.467097600 O2 O 0.416699400 0.767743240 0.473566030 O3 O 0.207503870 1.155982950 -0.069822860 O4 O 0.044415260 1.115899420 -0.063358090 O5 O 0.225892640 1.420208110 0.506459580 O6 O 0.388965260 1.460326140 0.499983230 H1 H 0.448856570 1.155358400 0.296884870 H2 H 0.453582050 1.270608210 0.368379400 H3 H 0.165340310 1.199721860 0.379796140 H4 H 0.388784320 1.162018730 0.164959660 H5 H 0.172261340 1.087333590 0.307841430 H6 H 0.521670070 1.037737380 0.356615590 H7 H 0.100544060 1.091129610 0.176382980 H8 H 0.233429770 0.966838270 0.368023220 H9 H 0.320215290 1.165220100 0.041808140 H10 H 0.045610140 1.097690660 0.052692250 H11 H 0.303024950 0.856932240 0.423936340 H12 H 0.577633810 0.924476700 0.413063580 H13 H 0.445713100 1.375622230 0.435830830 H14 H 0.171110620 1.308082250 0.446718170 #END data_TH5_00062 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.7723 _cell_length_b 14.2651 _cell_length_c 30.2887 _cell_angle_alpha 90.0 _cell_angle_beta 136.3023 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.266078110 0.630533270 0.540326480 C2 C 0.523929620 0.519029800 0.599388830 C3 C 0.103320170 0.537949370 0.453759310 C4 C 0.052227780 0.453822480 0.435926010 C5 C 0.402969810 0.520558140 0.600012160 C6 C 0.098556080 0.377379070 0.478022190 C7 C 0.477604480 0.595474590 0.557294870 C8 C 0.196025840 0.384981640 0.537994690 C9 C 0.301166290 0.652270560 0.603703850 C10 C 0.393401930 0.634542390 0.536518610 C11 C 0.351819860 0.489058250 0.618234810 C12 C 0.245913160 0.468267480 0.555211210 C13 C 0.327576690 0.744774190 0.681493100 C14 C 0.199500460 0.544849690 0.513039430 C15 C 0.291090770 0.736355520 0.621217500 C16 C 0.356559370 0.597139670 0.557840890 C17 C 0.486104230 0.481570650 0.620753630 C18 C 0.383804550 0.583394790 0.705456320 C19 C 0.347581770 0.575690200 0.645877430 C20 C 0.373911010 0.668333630 0.723591210 C21 C 0.403292150 0.760101850 0.805740710 C22 C 0.352538040 0.843840260 0.759624920 C23 C 0.600132600 0.597490290 0.554693440 C24 C 0.650875590 0.513741350 0.600801740 C25 C -0.051072120 0.279963450 0.400497670 C26 C -0.101820430 0.363702010 0.354380930 N1 N -0.044793700 0.443134270 0.376753370 N2 N 0.044950450 0.295052250 0.458298580 N3 N 0.319346740 0.827921230 0.701518310 N4 N 0.409106650 0.679845260 0.783069580 N5 N 0.517762660 0.630476770 0.537271510 N6 N 0.607505630 0.482398480 0.618817490 O1 O 0.342619120 0.918122600 0.773508180 O2 O 0.435641210 0.764615920 0.858038610 O3 O 0.630508360 0.631710090 0.535248150 O4 O 0.723519390 0.478180270 0.619764320 O5 O -0.092619770 0.206354210 0.386860690 O6 O -0.185645260 0.359855400 0.302319740 H1 H 0.230056930 0.689974340 0.507594390 H2 H 0.066778160 0.596706960 0.420818150 H3 H 0.231210670 0.325386630 0.570225550 H4 H 0.358096580 0.693709880 0.503928680 H5 H 0.387846870 0.429617570 0.650967250 H6 H 0.255344320 0.795955150 0.588986860 H7 H 0.522525420 0.422389030 0.653338730 H8 H 0.419795140 0.524647830 0.738403100 H9 H 0.485112770 0.685672490 0.506872350 H10 H 0.641756850 0.427182460 0.649209600 H11 H 0.442736790 0.625257220 0.813984300 H12 H 0.286068520 0.883737230 0.671635030 H13 H -0.079220570 0.497728830 0.345839150 H14 H 0.077429060 0.239245410 0.488184630 #END data_TH5_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 12.5274 _cell_length_b 16.6588 _cell_length_c 14.6128 _cell_angle_alpha 90.0 _cell_angle_beta 69.5833 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.319413820 0.319828180 0.106719190 C2 C 0.316776990 0.392791720 -0.175117170 C3 C 0.134301980 0.255685480 0.227332270 C4 C 0.053998900 0.193629820 0.246092540 C5 C 0.328578760 0.292747190 -0.060329650 C6 C 0.065281990 0.133605910 0.176099140 C7 C 0.305498030 0.452815910 -0.105126260 C8 C 0.156877730 0.135576300 0.087271340 C9 C 0.430892440 0.272997620 0.081771950 C10 C 0.305794790 0.432442000 -0.012180120 C11 C 0.340295980 0.208741660 -0.022819860 C12 C 0.235744020 0.197041700 0.069350100 C13 C 0.613177050 0.236477370 0.089828110 C14 C 0.224441770 0.257173180 0.139470870 C15 C 0.515618300 0.284906640 0.120768150 C16 C 0.317276640 0.352879490 0.009788750 C17 C 0.328367540 0.312328420 -0.152239270 C18 C 0.538203470 0.164803150 -0.019297960 C19 C 0.442198540 0.212866930 0.011649240 C20 C 0.624464590 0.176457310 0.019830040 C21 C 0.812878750 0.135998400 0.024866410 C22 C 0.800515540 0.201749730 0.101543690 C23 C 0.292830550 0.558751680 -0.220179030 C24 C 0.305175810 0.492995870 -0.296849550 C25 C -0.109897940 0.065311100 0.282714860 C26 C -0.122263000 0.131068630 0.359386720 N1 N -0.038441780 0.189300160 0.333429170 N2 N -0.016586660 0.073026410 0.197842240 N3 N 0.701078090 0.245957390 0.126778680 N4 N 0.722945530 0.129691520 -0.008820990 N5 N 0.294183560 0.532063400 -0.131050870 N6 N 0.316042500 0.415789590 -0.266635390 O1 O 0.872946020 0.213617300 0.136939750 O2 O 0.895599400 0.093078890 -0.003605000 O3 O 0.282693980 0.628703350 -0.237131050 O4 O 0.305310290 0.508163250 -0.377673590 O5 O -0.177321450 0.010914240 0.296166910 O6 O -0.199994780 0.131461400 0.436712880 H1 H 0.310641890 0.366502480 0.161142110 H2 H 0.124785160 0.301856630 0.282006850 H3 H 0.164825310 0.088819850 0.033579840 H4 H 0.297005310 0.479367890 0.041472720 H5 H 0.349068270 0.162071890 -0.077248160 H6 H 0.507719640 0.331200950 0.174991740 H7 H 0.337049580 0.266324160 -0.206951000 H8 H 0.547780940 0.118174000 -0.073447960 H9 H 0.285965820 0.576071050 -0.081269270 H10 H 0.324105830 0.373104700 -0.317936630 H11 H 0.732302550 0.086104630 -0.059311620 H12 H 0.694138850 0.289062220 0.177374990 H13 H -0.047729120 0.232231170 0.384674630 H14 H -0.009572180 0.029261590 0.148004390 #END data_TH5_00064 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 15.9496 _cell_length_b 16.8334 _cell_length_c 21.0693 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.310741290 0.952123350 0.419044670 C2 C 0.166966450 0.980807410 0.590457030 C3 C 0.238074200 0.882016330 0.323666790 C4 C 0.171898400 0.881763000 0.279923800 C5 C 0.203411030 1.017238470 0.483564950 C6 C 0.111633380 0.942355330 0.281294470 C7 C 0.227232750 0.920217320 0.589087780 C8 C 0.117479670 1.003262780 0.326410680 C9 C 0.348331920 1.034636110 0.408649310 C10 C 0.275801090 0.908229920 0.534502570 C11 C 0.199207630 1.064262570 0.421582290 C12 C 0.182993900 1.003055100 0.369410040 C13 C 0.456197850 1.131716100 0.389911980 C14 C 0.243368810 0.942354110 0.368036040 C15 C 0.431943120 1.052464540 0.398673350 C16 C 0.263784910 0.956537660 0.482192510 C17 C 0.155203910 1.029477360 0.537243200 C18 C 0.311353880 1.173712800 0.401422910 C19 C 0.287958630 1.095338740 0.410024750 C20 C 0.395934440 1.192309150 0.391287000 C21 C 0.504296710 1.295210370 0.372030220 C22 C 0.570313070 1.228833530 0.370526250 C23 C 0.192499790 0.879840310 0.699211600 C24 C 0.126474090 0.946210580 0.700709570 C25 C 0.035128700 0.882721860 0.190546710 C26 C 0.101143120 0.816341840 0.189048530 N1 N 0.163618960 0.822360450 0.234236630 N2 N 0.046876440 0.939734880 0.236892230 N3 N 0.539611420 1.152929160 0.379687240 N4 N 0.422872350 1.270307290 0.382353300 N5 N 0.236810010 0.873228340 0.643097730 N6 N 0.120071410 0.990603770 0.645752230 O1 O 0.643745770 1.242480650 0.361923850 O2 O 0.522728500 1.364154680 0.364669610 O3 O 0.204481460 0.836721300 0.744088840 O4 O 0.083440850 0.958380200 0.746831740 O5 O -0.022786290 0.884543800 0.153684380 O6 O 0.098222430 0.762855640 0.150942220 H1 H 0.357602020 0.905008750 0.417980600 H2 H 0.284398470 0.834833750 0.322198870 H3 H 0.070498150 1.049887280 0.327066550 H4 H 0.322283860 0.861156960 0.533934340 H5 H 0.152345730 1.111375950 0.422651320 H6 H 0.479090500 1.006005500 0.397522690 H7 H 0.108385350 1.076215640 0.538796870 H8 H 0.265200190 1.221065180 0.402402060 H9 H 0.280091670 0.829235670 0.642817240 H10 H 0.076307780 1.034115980 0.647446960 H11 H 0.380069000 1.314706460 0.383218920 H12 H 0.583845730 1.109816510 0.378574900 H13 H 0.206657640 0.778196280 0.232669000 H14 H 0.002881610 0.983086460 0.237298760 #END data_TH5_00065 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 39.6569 _cell_length_b 16.2663 _cell_length_c 18.054 _cell_angle_alpha 90.0 _cell_angle_beta 153.7885 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.297425740 0.473237120 0.883828580 C2 C 0.368380810 0.673322540 0.883563420 C3 C 0.395067030 0.355385550 1.099373270 C4 C 0.466825380 0.332098530 1.267930680 C5 C 0.367681880 0.600336180 0.998060130 C6 C 0.515770500 0.391243270 1.394952310 C7 C 0.319434000 0.614180390 0.756538920 C8 C 0.493009460 0.473736980 1.353549200 C9 C 0.262896930 0.517000670 0.882803970 C10 C 0.294560950 0.547746680 0.750635460 C11 C 0.388009140 0.582698060 1.118908550 C12 C 0.422090780 0.496189210 1.186870330 C13 C 0.168455610 0.548943080 0.789037850 C14 C 0.373056570 0.436937280 1.059619270 C15 C 0.191602100 0.503259390 0.772802740 C16 C 0.318648080 0.541085940 0.870808580 C17 C 0.392506680 0.666096650 1.004820890 C18 C 0.289538020 0.621615890 1.026963050 C19 C 0.311929170 0.576254720 1.010051240 C20 C 0.217397900 0.608091720 0.916051020 C21 C 0.122345550 0.643778200 0.825357220 C22 C 0.068730280 0.578985470 0.686215940 C23 C 0.317849980 0.686655600 0.632550340 C24 C 0.371475700 0.751440380 0.771711650 C25 C 0.614725340 0.285949640 1.615617750 C26 C 0.561110160 0.221159970 1.476469570 N1 N 0.491812860 0.250758880 1.314855500 N2 N 0.586627000 0.365330010 1.560914010 N3 N 0.097215560 0.537531090 0.681525060 N4 N 0.192023200 0.652113180 0.927564990 N5 N 0.296879650 0.623811440 0.638540020 N6 N 0.391690630 0.738381530 0.884594330 O1 O 0.006181550 0.565568550 0.588299100 O2 O 0.104469600 0.684330080 0.843378540 O3 O 0.295814520 0.690765720 0.525875830 O4 O 0.394124820 0.809518760 0.780988630 O5 O 0.676963710 0.268300000 1.762193080 O6 O 0.578682860 0.149533000 1.507114600 H1 H 0.259366540 0.427249450 0.785057260 H2 H 0.357608740 0.309118080 1.002003640 H3 H 0.531330640 0.519038190 1.452836530 H4 H 0.256676130 0.502298970 0.651780530 H5 H 0.426067900 0.628689350 1.217673980 H6 H 0.153280360 0.457618610 0.674048250 H7 H 0.430397750 0.712218060 1.102620650 H8 H 0.326989470 0.667551130 1.124851630 H9 H 0.261535510 0.581588050 0.546049700 H10 H 0.427043770 0.781571660 0.975570300 H11 H 0.226741170 0.695035030 1.018668290 H12 H 0.061244220 0.495033570 0.589174480 H13 H 0.457094070 0.207355420 1.224508310 H14 H 0.622594840 0.407344650 1.654021570 #END data_TH5_00066 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 39.6169 _cell_length_b 16.3834 _cell_length_c 21.8982 _cell_angle_alpha 90.0 _cell_angle_beta 25.311 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.254614040 0.938498600 0.800667470 C2 C 0.183046820 0.841508300 0.743580310 C3 C 0.168794310 0.901343490 1.035616660 C4 C 0.137853460 0.840008450 1.123849760 C5 C 0.243464560 0.828738220 0.743719060 C6 C 0.154837090 0.757843580 1.083971000 C7 C 0.166065530 0.923673190 0.783453690 C8 C 0.202777170 0.736927790 0.955820010 C9 C 0.342964840 0.919656220 0.658230640 C10 C 0.188020510 0.958398150 0.803504280 C11 C 0.286045720 0.786434790 0.726862630 C12 C 0.233067820 0.797848820 0.869371930 C13 C 0.481600290 0.946976520 0.443764190 C14 C 0.216054800 0.880162300 0.909321410 C15 C 0.403201650 0.974287280 0.571850220 C16 C 0.226450970 0.911051090 0.783667910 C17 C 0.222003090 0.793979110 0.723710890 C18 C 0.437188190 0.809875900 0.492042230 C19 C 0.359979920 0.837343390 0.618276330 C20 C 0.498584910 0.864813390 0.403879680 C21 C 0.642279180 0.889126710 0.180957470 C22 C 0.623673430 0.979133530 0.224646770 C23 C 0.103008680 0.940686840 0.785145820 C24 C 0.121604750 0.850675140 0.741478310 C25 C 0.075004100 0.712607180 1.303257040 C26 C 0.056394100 0.802615370 1.346948060 N1 N 0.089898840 0.858016410 1.252242790 N2 N 0.122796950 0.698851850 1.174994320 N3 N 0.544513060 0.999481820 0.352822790 N4 N 0.577414900 0.840320010 0.275558040 N5 N 0.127226080 0.968663650 0.802048600 N6 N 0.160127210 0.809501430 0.724796310 O1 O 0.674923410 1.028285540 0.151578830 O2 O 0.709028280 0.863290520 0.071504770 O3 O 0.069568770 0.983590870 0.803231570 O4 O 0.103649170 0.818585210 0.723200700 O5 O 0.049439270 0.658051790 1.376408560 O6 O 0.015317940 0.823048720 1.456507350 H1 H 0.241408270 1.002388140 0.831674050 H2 H 0.155289270 0.964763430 1.067472360 H3 H 0.215562540 0.673138740 0.925939770 H4 H 0.174594350 1.022060790 0.834374810 H5 H 0.299249340 0.722545980 0.695854940 H6 H 0.390691820 1.038016750 0.601738060 H7 H 0.234873320 0.730433630 0.692837250 H8 H 0.450974220 0.746398890 0.460179280 H9 H 0.114566830 1.028082930 0.830835110 H10 H 0.171988450 0.750250400 0.696005580 H11 H 0.590598800 0.781167980 0.245337890 H12 H 0.533167020 1.058997410 0.380198340 H13 H 0.077106130 0.917083770 1.282473310 H14 H 0.134539980 0.639251940 1.147622980 #END data_TH5_00067 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.1248 _cell_length_b 14.6262 _cell_length_c 20.1863 _cell_angle_alpha 90.0 _cell_angle_beta 116.3242 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.753908640 0.676289140 0.598238380 C2 C 1.104855080 0.809699950 0.670608280 C3 C 0.724678230 0.519747600 0.531191700 C4 C 0.763700120 0.428992360 0.534303050 C5 C 0.971949630 0.695714010 0.682735560 C6 C 0.861990320 0.395851660 0.598507420 C7 C 1.006565550 0.842843040 0.606405940 C8 C 0.921363640 0.453432190 0.659666560 C9 C 0.729606660 0.681638120 0.666251270 C10 C 0.890307910 0.801970550 0.580354310 C11 C 0.935817000 0.614956120 0.717062650 C12 C 0.882262920 0.542912300 0.656124360 C13 C 0.616917390 0.714796480 0.735946000 C14 C 0.783793430 0.576112350 0.591804440 C15 C 0.624588160 0.714647100 0.668696830 C16 C 0.873482940 0.728915420 0.618416190 C17 C 1.086993860 0.735649590 0.708830000 C18 C 0.821273230 0.648341600 0.797173400 C19 C 0.828076180 0.648440730 0.730572650 C20 C 0.715210020 0.681662050 0.800151440 C21 C 0.603648730 0.714279720 0.874993260 C22 C 0.495975150 0.750580130 0.804659470 C23 C 1.138955730 0.961902390 0.590909660 C24 C 1.246632450 0.925589580 0.661238000 C25 C 0.845902530 0.242660430 0.542232860 C26 C 0.738235690 0.278967080 0.471897300 N1 N 0.707334860 0.369321800 0.474787830 N2 N 0.897737490 0.305123780 0.599159630 N3 N 0.513200610 0.747290220 0.741463640 N4 N 0.703610450 0.683107010 0.865839810 N5 N 1.028507150 0.916634950 0.570152000 N6 N 1.218904340 0.852437700 0.694523980 O1 O 0.403122310 0.779826410 0.805001030 O2 O 0.600490760 0.713268820 0.933927440 O3 O 1.150700550 1.025544090 0.556485400 O4 O 1.348089030 0.958970550 0.685401080 O5 O 0.882195860 0.164942080 0.547023070 O6 O 0.684835920 0.231499850 0.418085590 H1 H 0.677482290 0.702060730 0.548315300 H2 H 0.648495800 0.544724130 0.481226680 H3 H 0.997359250 0.427100570 0.709101760 H4 H 0.814834480 0.828150060 0.530597400 H5 H 1.012249050 0.589190070 0.766985500 H6 H 0.547979610 0.740449630 0.619315300 H7 H 1.163692770 0.710520950 0.758476150 H8 H 0.896844360 0.622845950 0.847196220 H9 H 0.958407290 0.941325460 0.523711190 H10 H 1.290762970 0.829255350 0.740805720 H11 H 0.773840820 0.659395390 0.912665710 H12 H 0.441476540 0.771444070 0.695561360 H13 H 0.636234900 0.392282730 0.428038310 H14 H 0.968584770 0.280216710 0.645140660 #END data_TH5_00068 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.8188 _cell_length_b 10.0584 _cell_length_c 32.2597 _cell_angle_alpha 90.0 _cell_angle_beta 135.186 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.008441180 0.953979120 0.174484530 C2 C -0.243391950 0.947909820 0.017438770 C3 C 0.101130980 0.825768290 0.172192950 C4 C 0.129073020 0.810358320 0.146181640 C5 C -0.110213920 1.026336720 0.074593830 C6 C 0.100546120 0.893263510 0.099622030 C7 C -0.214866490 0.865008550 0.063998380 C8 C 0.044045700 0.991662280 0.079023950 C9 C 0.025272230 1.101091910 0.191339500 C10 C -0.133422060 0.863017580 0.116143620 C11 C -0.044355120 1.107412980 0.088315480 C12 C 0.016784860 1.006187160 0.104946070 C13 C 0.074669600 1.292372590 0.253849510 C14 C 0.045364540 0.923133870 0.151590640 C15 C 0.064028010 1.154463380 0.245612220 C16 C -0.081636410 0.943283330 0.121237140 C17 C -0.190504580 1.028912720 0.022973980 C18 C 0.006937790 1.320361380 0.152444270 C19 C -0.003308730 1.184148240 0.144695230 C20 C 0.046138150 1.375279090 0.207289270 C21 C 0.095727970 1.576322670 0.269545040 C22 C 0.126980410 1.485502530 0.320549180 C23 C -0.350811960 0.780309200 0.007267770 C24 C -0.382059980 0.871116420 -0.043739230 C25 C 0.185478120 0.780870280 0.091855880 C26 C 0.216723440 0.690043890 0.142857080 N1 N 0.185243740 0.713805380 0.165249770 N2 N 0.129982550 0.874401820 0.075056870 N3 N 0.113307060 1.351281190 0.307647060 N4 N 0.058034530 1.511883840 0.217452050 N5 N -0.269603900 0.786103960 0.056571050 N6 N -0.324862580 0.946703240 -0.033619100 O1 O 0.161034680 1.529053400 0.368418770 O2 O 0.103758060 1.695533720 0.274925650 O3 O -0.394492310 0.709155060 0.004175760 O4 O -0.451772190 0.875604250 -0.089329160 O5 O 0.208077240 0.770638310 0.068310180 O6 O 0.265348140 0.604132040 0.161798410 H1 H 0.030620980 0.889514800 0.210687520 H2 H 0.123601120 0.761074360 0.208211540 H3 H 0.022347500 1.055317830 0.042956370 H4 H -0.111953460 0.798478210 0.151921730 H5 H -0.066540970 1.171874580 0.052110110 H6 H 0.086342020 1.091164820 0.281942960 H7 H -0.213201000 1.092731070 -0.013331080 H8 H -0.014922340 1.385420310 0.116689090 H9 H -0.249886490 0.725724030 0.089815990 H10 H -0.346342100 1.006048150 -0.067620320 H11 H 0.037762100 1.573020540 0.184244840 H12 H 0.134232800 1.292679670 0.341683050 H13 H 0.206389870 0.653175630 0.198830360 H14 H 0.109935940 0.933518190 0.041397740 #END data_TH5_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 32.1776 _cell_length_b 10.9063 _cell_length_c 18.8276 _cell_angle_alpha 90.0 _cell_angle_beta 130.2538 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.067400510 1.034245650 0.741572620 C2 C 0.156477900 1.178259090 0.661539280 C3 C 0.045895450 0.800563820 0.718002600 C4 C 0.066015190 0.680351060 0.739143360 C5 C 0.150952560 1.068542800 0.766033830 C6 C 0.122309860 0.659393070 0.799165150 C7 C 0.100184140 1.199221270 0.601519130 C8 C 0.158543480 0.758625630 0.838106530 C9 C 0.097385960 1.088537630 0.838507540 C10 C 0.069194600 1.154397660 0.624137310 C11 C 0.171586140 0.995459530 0.852655390 C12 C 0.138339130 0.876975710 0.816867280 C13 C 0.107843190 1.196489560 0.960630720 C14 C 0.081942720 0.897971530 0.756738480 C15 C 0.074419500 1.152533650 0.869037420 C16 C 0.094556820 1.089540140 0.705904230 C17 C 0.181843830 1.112452890 0.744244050 C18 C 0.187067140 1.110609090 0.989140280 C19 C 0.153782800 1.067546060 0.898637350 C20 C 0.164138130 1.175539650 1.020650830 C21 C 0.177550910 1.285819380 1.149343030 C22 C 0.115882470 1.308772930 1.083592500 C23 C 0.103246790 1.313319910 0.491008590 C24 C 0.164914490 1.290346670 0.556755010 C25 C 0.108526150 0.434093820 0.783815210 C26 C 0.046857340 0.457052790 0.718057730 N1 N 0.031467930 0.578919120 0.701987450 N2 N 0.140518150 0.538319930 0.818256300 N3 N 0.086785210 1.261507480 0.994916230 N4 N 0.195837300 1.220928280 1.111183080 N5 N 0.076657750 1.265127930 0.519997930 N6 N 0.185706930 1.224530910 0.636268760 O1 O 0.094623690 1.364288830 1.108159920 O2 O 0.207667140 1.322193400 1.228692170 O3 O 0.079933460 1.369602460 0.419178520 O4 O 0.192977140 1.327476220 0.539694740 O5 O 0.127414080 0.331913930 0.803665740 O6 O 0.014366480 0.374000940 0.683115670 H1 H 0.023627570 1.050544950 0.694900670 H2 H 0.002243960 0.815785940 0.671460550 H3 H 0.202047830 0.741399270 0.884486870 H4 H 0.025642250 1.171126510 0.577192150 H5 H 0.215359400 0.979165970 0.899323040 H6 H 0.030888900 1.169248290 0.823137170 H7 H 0.225447700 1.096736180 0.790227150 H8 H 0.230693650 1.094890100 1.036163840 H9 H 0.036043270 1.280996150 0.475966220 H10 H 0.226395310 1.210115180 0.678919620 H11 H 0.236558450 1.206510240 1.155336320 H12 H 0.046202250 1.277359710 0.952380550 H13 H -0.009290320 0.592611250 0.658515670 H14 H 0.181064170 0.521741530 0.861480120 #END data_TH5_00070 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.9905 _cell_length_b 15.3271 _cell_length_c 18.7091 _cell_angle_alpha 90.0 _cell_angle_beta 128.106 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.328020350 0.804895980 0.063311610 C2 C 0.602606250 0.570837140 0.154231870 C3 C 0.333313990 0.906990690 -0.045908150 C4 C 0.305064770 0.917016450 -0.129439150 C5 C 0.377755170 0.655319680 0.042100250 C6 C 0.247663380 0.846836390 -0.190304450 C7 C 0.660005720 0.641014930 0.215098330 C8 C 0.218455830 0.766556670 -0.167701240 C9 C 0.171533420 0.772165950 0.033494320 C10 C 0.575387560 0.718773870 0.189051020 C11 C 0.221788010 0.675011720 -0.049331920 C12 C 0.246667500 0.757225160 -0.085115290 C13 C -0.054213140 0.767064980 0.026651970 C14 C 0.304169680 0.827532630 -0.024140770 C15 C 0.088320040 0.804732380 0.060536790 C16 C 0.435259820 0.725625200 0.103075770 C17 C 0.460524640 0.578340850 0.067252480 C18 C -0.026535420 0.664294350 -0.061248140 C19 C 0.114030040 0.701856750 -0.027478530 C20 C -0.111610270 0.696881280 -0.034208100 C21 C -0.346995900 0.688345300 -0.044117550 C22 C -0.284117130 0.765226500 0.022554630 C23 C 0.894449150 0.557209170 0.333537890 C24 C 0.831576330 0.480333850 0.266857240 C25 C 0.245943880 0.935782310 -0.301680560 C26 C 0.308836660 1.012659780 -0.235001720 N1 N 0.332461510 0.995680190 -0.154722720 N2 N 0.221269970 0.859731890 -0.272626620 N3 N -0.142707850 0.797375840 0.051699200 N4 N -0.253891710 0.661417180 -0.066193300 N5 N 0.801835420 0.630671920 0.300919740 N6 N 0.690638850 0.494725550 0.183016370 O1 O -0.353986760 0.795107500 0.047437670 O2 O -0.469262370 0.654186250 -0.074791910 O3 O 1.016303730 0.553241220 0.409024060 O4 O 0.901058370 0.412322990 0.286785730 O5 O 0.220207510 0.941860290 -0.374235120 O6 O 0.335513620 1.082784630 -0.251999650 H1 H 0.372655940 0.859464460 0.110640660 H2 H 0.377748360 0.961730440 0.000722350 H3 H 0.174028470 0.712641990 -0.215301540 H4 H 0.620859520 0.772710930 0.236683820 H5 H 0.177161910 0.620439230 -0.096655700 H6 H 0.131712760 0.859039110 0.107618000 H7 H 0.417123740 0.523624180 0.020652940 H8 H -0.072004700 0.609940350 -0.108390700 H9 H 0.844769700 0.680789050 0.345616650 H10 H 0.650677100 0.443489670 0.139802380 H11 H -0.296839970 0.610704490 -0.110190890 H12 H -0.102749730 0.848020180 0.095608650 H13 H 0.373941410 1.046948980 -0.111461740 H14 H 0.179830190 0.809646020 -0.317276330 #END data_TH5_00071 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.4408 _cell_length_b 16.4535 _cell_length_c 10.8579 _cell_angle_alpha 90.0 _cell_angle_beta 93.2757 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.694067240 0.414814970 0.882176710 C2 C 0.584539290 0.175288510 0.909188720 C3 C 0.666289050 0.517325690 1.058172580 C4 C 0.675809150 0.535720550 1.184223620 C5 C 0.691409430 0.276959520 0.966040010 C6 C 0.717798950 0.480807960 1.266311920 C7 C 0.542551080 0.230199040 0.827097670 C8 C 0.750310040 0.407442240 1.222435680 C9 C 0.787761250 0.397772320 0.851605450 C10 C 0.575401030 0.308975930 0.814638950 C11 C 0.771777870 0.313186390 1.034098230 C12 C 0.740631420 0.389767200 1.097887270 C13 C 0.917407230 0.408412450 0.739912220 C14 C 0.698567290 0.444779800 1.015650260 C15 C 0.831037650 0.430508050 0.755185270 C16 C 0.649344290 0.331970110 0.883802870 C17 C 0.659424260 0.199094190 0.978908620 C18 C 0.915058290 0.320620040 0.919436420 C19 C 0.829826490 0.342758060 0.933839190 C20 C 0.959395550 0.353495820 0.821994420 C21 C 1.094997920 0.361900400 0.710715510 C22 C 1.049000510 0.422056970 0.620795340 C23 C 0.430436690 0.127962120 0.764633790 C24 C 0.476429150 0.067811280 0.854570940 C25 C 0.696282220 0.571966920 1.443920810 C26 C 0.650277860 0.632118580 1.353997420 N1 N 0.644470760 0.607967080 1.231909530 N2 N 0.725809140 0.501593720 1.390926460 N3 N 0.963996460 0.439610370 0.644308170 N4 N 1.045332960 0.333226070 0.803311220 N5 N 0.468256100 0.203921330 0.759604760 N6 N 0.549597030 0.097550040 0.918617760 O1 O 1.085004910 0.451665300 0.535768440 O2 O 1.169327450 0.341403060 0.700614850 O3 O 0.365818250 0.109718400 0.702983810 O4 O 0.450122440 -0.000542260 0.867861440 O5 O 0.705712320 0.585622210 1.553104500 O6 O 0.621372130 0.695884750 1.388264340 H1 H 0.661416490 0.457511720 0.818345140 H2 H 0.633682080 0.560253790 0.995402570 H3 H 0.782707950 0.365352630 1.286757460 H4 H 0.542403480 0.351015140 0.750832750 H5 H 0.804424250 0.270484880 1.097926550 H6 H 0.799130720 0.473068800 0.691129990 H7 H 0.691437730 0.156117170 1.042190620 H8 H 0.948157930 0.278156710 0.982461620 H9 H 0.437230270 0.242899990 0.699943980 H10 H 0.579210410 0.057225520 0.977526240 H11 H 1.076514750 0.293642820 0.861848190 H12 H 0.934532180 0.479333630 0.584287610 H13 H 0.613985810 0.648218690 1.173750680 H14 H 0.755977220 0.462542170 1.451323740 #END data_TH5_00072 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 16.5294 _cell_length_b 12.136 _cell_length_c 12.1847 _cell_angle_alpha 87.4579 _cell_angle_beta 140.6151 _cell_angle_gamma 103.2174 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.059053680 0.158282460 0.909376840 C2 C 0.425586200 0.074095880 1.251860810 C3 C 0.051250840 0.298962390 1.054393390 C4 C 0.104941620 0.408964930 1.152846360 C5 C 0.290705230 0.201808530 1.087594000 C6 C 0.211958560 0.491860240 1.210340820 C7 C 0.318569490 -0.008800990 1.194362730 C8 C 0.265399160 0.464838540 1.169447250 C9 C 0.025335670 0.188626030 0.756720160 C10 C 0.196943820 0.014065960 1.082731470 C11 C 0.257112760 0.311697150 1.015783630 C12 C 0.211810870 0.356060480 1.072223470 C13 C -0.109760930 0.180409410 0.454292120 C14 C 0.104598690 0.273016130 1.014622010 C15 C -0.095155220 0.143101990 0.578038110 C16 C 0.183495930 0.118763140 1.029995220 C17 C 0.411093310 0.179949030 1.197787490 C18 C 0.118991420 0.308967620 0.693083730 C19 C 0.132547460 0.271668160 0.814317900 C20 C -0.002742100 0.263298270 0.511785400 C21 C -0.136990920 0.258718250 0.202744080 C22 C -0.254223860 0.167913970 0.139763010 C23 C 0.452584470 -0.144335630 1.360963740 C24 C 0.569822870 -0.053519830 1.423964820 C25 C 0.217346800 0.635861120 1.355556010 C26 C 0.100120750 0.545049160 1.292584940 N1 N 0.054932450 0.439586270 1.196565830 N2 N 0.262240190 0.600165360 1.307943530 N3 N -0.229026630 0.137330820 0.272705360 N4 N -0.021713040 0.297895850 0.384079310 N5 N 0.337436040 -0.112900940 1.251433970 N6 N 0.544737640 0.047676880 1.362802780 O1 O -0.360599110 0.126560810 -0.015214930 O2 O -0.145706190 0.293029800 0.100235360 O3 O 0.461187420 -0.236502050 1.404626790 O4 O 0.676105400 -0.070019010 1.520133050 O5 O 0.266320230 0.731505740 1.440659050 O6 O 0.051437710 0.565030960 1.325239960 H1 H -0.024158520 0.093823080 0.864670870 H2 H -0.031593250 0.235419310 1.010517700 H3 H 0.348244490 0.529633530 1.214593810 H4 H 0.114724210 -0.050692050 1.038983490 H5 H 0.340330660 0.376150460 1.060495810 H6 H -0.178621990 0.078898660 0.532139450 H7 H 0.494556550 0.243530230 1.243048440 H8 H 0.201214330 0.373093280 0.736197960 H9 H 0.261046460 -0.173610460 1.210993200 H10 H 0.622912020 0.106697430 1.405415100 H11 H 0.054670490 0.357701950 0.423591430 H12 H -0.307201190 0.077412590 0.229183520 H13 H -0.022332750 0.380619750 1.155986320 H14 H 0.339525190 0.660926870 1.350384400 #END data_TH5_00073 loop_ _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 10.9722 _cell_length_b 14.7307 _cell_length_c 15.3471 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.480779530 0.806492520 0.581423280 C2 C 0.306995980 0.891320750 0.343460470 C3 C 0.362274260 0.693861060 0.680900830 C4 C 0.306980850 0.608617370 0.689784050 C5 C 0.416590650 0.782828170 0.430537080 C6 C 0.306971230 0.547526300 0.619750540 C7 C 0.307008800 0.952413080 0.413491780 C8 C 0.362251530 0.571616090 0.540759990 C9 C 0.609105560 0.780566490 0.551685210 C10 C 0.362273420 0.928313780 0.492485280 C11 C 0.480761270 0.693431140 0.451810240 C12 C 0.416611330 0.655887490 0.532550630 C13 C 0.828338290 0.780535270 0.551589440 C14 C 0.416623120 0.717088250 0.602711330 C15 C 0.717796890 0.811098550 0.586659740 C16 C 0.416601070 0.844029920 0.500695820 C17 C 0.362250000 0.806063330 0.352345430 C18 C 0.717779760 0.688861900 0.446515010 C19 C 0.609096710 0.719367500 0.481522860 C20 C 0.828329760 0.719449450 0.481552310 C21 C 1.054305980 0.716550110 0.478182370 C22 C 1.054315280 0.783469560 0.554903000 C23 C 0.194064510 1.067112850 0.327005760 C24 C 0.194040560 1.000184490 0.250290670 C25 C 0.193921570 0.432868430 0.706217240 C26 C 0.193923700 0.499794340 0.782933990 N1 N 0.250917220 0.581817320 0.767146060 N2 N 0.250896280 0.463476010 0.631481580 N3 N 0.940427910 0.809170660 0.584390530 N4 N 0.940411090 0.690840840 0.448715790 N5 N 0.250981200 1.036479650 0.401753900 N6 N 0.250965730 0.918139040 0.266091480 O1 O 1.147630170 0.811354690 0.586847400 O2 O 1.147612470 0.688671820 0.446220480 O3 O 0.147451470 1.141153990 0.321867530 O4 O 0.147394650 1.018461130 0.181242750 O5 O 0.147210830 0.358859370 0.711334900 O6 O 0.147203770 0.481547380 0.851964340 H1 H 0.480787090 0.853997110 0.635877800 H2 H 0.361780490 0.740651850 0.735516120 H3 H 0.361736670 0.523826320 0.486947610 H4 H 0.361774710 0.976104540 0.546296920 H5 H 0.480749640 0.645931670 0.397351610 H6 H 0.718812760 0.858385860 0.640876060 H7 H 0.361739780 0.759272320 0.297730320 H8 H 0.718782100 0.641575920 0.392297490 H9 H 0.250270190 1.081315740 0.451748190 H10 H 0.250228540 0.874737790 0.214944160 H11 H 0.941858370 0.646725390 0.398142130 H12 H 0.941887010 0.853288260 0.634962200 H13 H 0.250181110 0.625219790 0.818292660 H14 H 0.250157930 0.418642080 0.581485460 #END data_TH5_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 _cell_length_a 36.3015 _cell_length_b 14.3088 _cell_length_c 12.0209 _cell_angle_alpha 90.0 _cell_angle_beta 28.3085 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.127956570 0.278918310 0.155090340 C2 C -0.094923850 0.412185990 0.782672030 C3 C 0.249193340 0.369779840 -0.096260150 C4 C 0.287358860 0.412172240 -0.107986200 C5 C 0.014794690 0.328137640 0.564065930 C6 C 0.253053710 0.412174550 0.088982510 C7 C -0.060620910 0.412181230 0.585709060 C8 C 0.180546280 0.369787130 0.297884690 C9 C 0.113381190 0.180513930 0.238725820 C10 C 0.011889670 0.369801230 0.376799900 C11 C 0.064466420 0.278922920 0.519625810 C12 C 0.143278130 0.328110540 0.307937950 C13 C 0.113309950 0.012403130 0.238986890 C14 C 0.177646050 0.328106580 0.110611690 C15 C 0.130501960 0.097170390 0.140356500 C16 C 0.049160670 0.328134720 0.366744850 C17 C -0.056754600 0.369809050 0.770942820 C18 C 0.061848740 0.097173390 0.534510600 C19 C 0.079011300 0.180515620 0.436056290 C20 C 0.078999960 0.012404610 0.435964580 C21 C 0.077329090 -0.160877420 0.445435930 C22 C 0.114911650 -0.160879000 0.229660410 C23 C -0.172119730 0.498798660 0.801842640 C24 C -0.209694560 0.498811480 1.017604490 C25 C 0.364527150 0.498852500 -0.127104250 C26 C 0.402104220 0.498856430 -0.342870190 N1 N 0.359537510 0.455160110 -0.312124240 N2 N 0.293083550 0.455166340 0.069431000 N3 N 0.129366270 -0.073546410 0.146730440 N4 N 0.062899860 -0.073543320 0.528311630 N5 N -0.100659490 0.455151270 0.605277070 N6 N -0.167112040 0.455153330 0.986826650 O1 O 0.130549870 -0.232431870 0.139813880 O2 O 0.061669750 -0.232428480 0.535327820 O3 O -0.203187170 0.534548590 0.805099200 O4 O -0.272061930 0.534581990 1.200608750 O5 O 0.395568600 0.534664570 -0.130309720 O6 O 0.464448860 0.534680170 -0.525831100 H1 H 0.154629350 0.278916430 0.001936950 H2 H 0.276255420 0.370162340 -0.249743920 H3 H 0.154495420 0.370177960 0.449352590 H4 H 0.037939600 0.370187620 0.225333840 H5 H 0.037788460 0.278927910 0.672789520 H6 H 0.157061490 0.096395320 -0.012125600 H7 H -0.083816440 0.370196420 0.924426200 H8 H 0.035287720 0.096400860 0.686995700 H9 H -0.076615900 0.455700220 0.464493780 H10 H -0.192607840 0.455715010 1.130504880 H11 H 0.038126650 -0.074656780 0.670549550 H12 H 0.154137020 -0.074661620 0.004497530 H13 H 0.385032320 0.455728160 -0.455800690 H14 H 0.269037730 0.455728810 0.210218890 #END data_TH5_00075 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 33.8131 _cell_length_b 10.3263 _cell_length_c 25.0371 _cell_angle_alpha 90.0 _cell_angle_beta 140.0873 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.430127560 0.459229480 0.101991900 C2 C 0.265179040 0.443724940 0.026507050 C3 C 0.430569340 0.330766520 0.013010410 C4 C 0.403915000 0.311615280 -0.064963060 C5 C 0.324096450 0.522014110 0.012830530 C6 C 0.353774590 0.387754470 -0.133057650 C7 C 0.315319370 0.367589610 0.094602900 C8 C 0.330234970 0.483121470 -0.123250580 C9 C 0.445161660 0.603805230 0.116077340 C10 C 0.370147230 0.368918900 0.121821310 C11 C 0.337331410 0.600141420 -0.024031700 C12 C 0.356816180 0.501375570 -0.046076970 C13 C 0.507153990 0.795651930 0.189463320 C14 C 0.407048030 0.425100490 0.022141090 C15 C 0.500968380 0.660840660 0.186509590 C16 C 0.374327000 0.445738850 0.081048190 C17 C 0.269812190 0.521274800 -0.014443590 C18 C 0.400635000 0.813199850 0.050255270 C19 C 0.394930050 0.680083340 0.047860990 C20 C 0.457012870 0.871792490 0.121371720 C21 C 0.518567620 1.073102790 0.193824530 C22 C 0.573494410 0.989694430 0.268417130 C23 C 0.256939530 0.283348990 0.111899160 C24 C 0.202009990 0.366744260 0.037296980 C25 C 0.348186760 0.274313040 -0.226035380 C26 C 0.403110560 0.190898520 -0.151441770 N1 N 0.425826210 0.217872920 -0.077560180 N2 N 0.328696810 0.365362740 -0.209469180 N3 N 0.562366440 0.858023370 0.258920240 N4 N 0.465234680 1.005519400 0.127017630 N5 N 0.308667150 0.291922590 0.133470810 N6 N 0.211540560 0.439415410 0.001564860 O1 O 0.622779020 1.036576210 0.330749620 O2 O 0.522095490 1.189469880 0.194007530 O3 O 0.254729820 0.215338540 0.148781880 O4 O 0.154034530 0.368200610 0.012020120 O5 O 0.323976930 0.260693990 -0.294164030 O6 O 0.424655800 0.107774700 -0.157425660 H1 H 0.469114860 0.400026210 0.154941250 H2 H 0.469370360 0.271306930 0.065322790 H3 H 0.291405980 0.541536200 -0.176364450 H4 H 0.408689130 0.309617710 0.174596120 H5 H 0.298341660 0.659341980 -0.076980020 H6 H 0.540068740 0.602782320 0.239558150 H7 H 0.230727050 0.579856170 -0.067092420 H8 H 0.362105440 0.873023840 -0.002116640 H9 H 0.344486150 0.236429470 0.182737780 H10 H 0.174941940 0.493875230 -0.047521280 H11 H 0.429438220 1.061773960 0.078331690 H12 H 0.598984800 0.804311560 0.308580700 H13 H 0.462007680 0.162124400 -0.028966910 H14 H 0.292466990 0.419588510 -0.259220680 #END data_TH5_00076 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 17.1349 _cell_length_b 15.8201 _cell_length_c 21.5547 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.062242680 0.577843770 0.239071360 C2 C 0.016215160 0.411783950 0.085121980 C3 C -0.036735850 0.699551290 0.259328710 C4 C -0.113700490 0.723044440 0.272944710 C5 C -0.006513330 0.460628930 0.189247490 C6 C -0.171206600 0.660921500 0.280746240 C7 C 0.073722790 0.473904050 0.077320680 C8 C -0.151808750 0.575240840 0.274938060 C9 C 0.080500990 0.516718960 0.292043360 C10 C 0.091072100 0.529657120 0.125915180 C11 C -0.044184560 0.462871150 0.253509080 C12 C -0.075706400 0.552609000 0.261489700 C13 C 0.153348580 0.457275850 0.376878980 C14 C -0.018096020 0.614844190 0.253675320 C15 C 0.145371350 0.518315670 0.330200990 C16 C 0.051096880 0.522862730 0.181431750 C17 C -0.024004720 0.405347800 0.141526600 C18 C 0.030305410 0.394000180 0.345808400 C19 C 0.022892500 0.454481470 0.299857830 C20 C 0.095845790 0.395149350 0.384678080 C21 C 0.168238530 0.330976040 0.472493060 C22 C 0.231231750 0.399031150 0.463948020 C23 C 0.099854700 0.426450600 -0.030370830 C24 C 0.036851420 0.358404480 -0.021826730 C25 C -0.272449810 0.769545810 0.300955300 C26 C -0.209455230 0.837599330 0.292404080 N1 N -0.135609490 0.807501450 0.279130570 N2 N -0.247007170 0.687161450 0.294242150 N3 N 0.217563680 0.456024450 0.416594310 N4 N 0.106173430 0.335674100 0.431700720 N5 N 0.112262330 0.478009930 0.020432150 N6 N 0.000867390 0.357670270 0.035546040 O1 O 0.288499250 0.402103110 0.496493970 O2 O 0.173019050 0.277360220 0.512164810 O3 O 0.135763110 0.433970880 -0.078240700 O4 O 0.020263280 0.309240560 -0.062580650 O5 O -0.339367410 0.787274550 0.312690890 O6 O -0.223891300 0.912026380 0.297009040 H1 H 0.106958890 0.626147380 0.233004050 H2 H 0.007340670 0.748139150 0.253380150 H3 H -0.196765180 0.527650030 0.281064780 H4 H 0.135692090 0.577521680 0.119395660 H5 H -0.088899310 0.414564920 0.259571900 H6 H 0.190220480 0.566135040 0.324554130 H7 H -0.068415160 0.357031910 0.147086750 H8 H -0.013872020 0.345633280 0.352235540 H9 H 0.153943220 0.522543060 0.014110610 H10 H -0.040512790 0.312489550 0.040490630 H11 H 0.065130120 0.290419190 0.437897060 H12 H 0.259574400 0.500490660 0.411521470 H13 H -0.094718420 0.853080420 0.273615160 H14 H -0.289168770 0.643019080 0.300001520 #END data_TH5_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,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 15.8283 _cell_length_b 16.3884 _cell_length_c 21.7676 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.196605900 0.664756800 0.135243620 C2 C 0.329652690 0.609303980 -0.032132150 C3 C 0.041414950 0.613803010 0.144769240 C4 C -0.014396060 0.547436650 0.145251680 C5 C 0.273565820 0.572689680 0.066802940 C6 C 0.016544770 0.467890340 0.137876450 C7 C 0.298715120 0.688850510 -0.024756590 C8 C 0.103328390 0.454627480 0.130009160 C9 C 0.259674240 0.640432700 0.185172750 C10 C 0.254932350 0.710240570 0.028824200 C11 C 0.253869360 0.517539350 0.121593450 C12 C 0.157968850 0.520476100 0.129587590 C13 C 0.345023350 0.656494550 0.275802680 C14 C 0.126972260 0.600166060 0.136977410 C15 C 0.286513230 0.688172620 0.233792130 C16 C 0.242570430 0.652379400 0.074191360 C17 C 0.316842990 0.551061190 0.014065460 C18 C 0.348434370 0.529002200 0.219031130 C19 C 0.290673760 0.560743560 0.177783200 C20 C 0.375968940 0.576950750 0.268425490 C21 C 0.465384310 0.589780530 0.361502120 C22 C 0.431487030 0.676918410 0.369582260 C23 C 0.355097130 0.730319990 -0.126386360 C24 C 0.388981760 0.643176620 -0.134468660 C25 C -0.127729570 0.409817300 0.146041650 C26 C -0.161624720 0.496957880 0.154116030 N1 N -0.101186070 0.557788240 0.152934470 N2 N -0.041250220 0.403696320 0.138646550 N3 N 0.374144500 0.702015280 0.325598670 N4 N 0.434093170 0.547927920 0.311306440 N5 N 0.312908340 0.744806200 -0.071887110 N6 N 0.372845040 0.590716170 -0.086172300 O1 O 0.453681680 0.720082440 0.411525440 O2 O 0.515807300 0.560344380 0.396719620 O3 O 0.364881790 0.782178940 -0.165125780 O4 O 0.426987370 0.622431200 -0.179944690 O5 O -0.173795220 0.351107670 0.146177510 O6 O -0.235930640 0.510849050 0.160972650 H1 H 0.172548990 0.726610550 0.140977490 H2 H 0.016813000 0.675137650 0.150518550 H3 H 0.126628120 0.392807750 0.124336840 H4 H 0.231239170 0.771986170 0.034076940 H5 H 0.277929350 0.455687410 0.115855380 H6 H 0.262950730 0.749822600 0.239920140 H7 H 0.341054180 0.489652570 0.007901100 H8 H 0.372783350 0.467501200 0.213736930 H9 H 0.290941840 0.802492450 -0.067214380 H10 H 0.395554820 0.533513600 -0.092153410 H11 H 0.457002560 0.490592160 0.306581710 H12 H 0.352367950 0.759565640 0.331524050 H13 H -0.124468080 0.614883030 0.158305850 H14 H -0.019845550 0.345904280 0.133373410 #END data_TH5_00078 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.9384 _cell_length_b 11.1199 _cell_length_c 30.2166 _cell_angle_alpha 90.0 _cell_angle_beta 119.5224 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.174818870 1.164933090 0.888595310 C2 C 0.077780050 1.349448550 0.744649680 C3 C 0.092785110 1.073671840 0.919292460 C4 C 0.038445300 0.993480620 0.909901100 C5 C 0.111974410 1.169807730 0.795614470 C6 C 0.008436960 0.923196990 0.865641480 C7 C 0.107790100 1.419732470 0.788908600 C8 C 0.032735530 0.933033800 0.830726280 C9 C 0.227760090 1.082262890 0.884843250 C10 C 0.140065320 1.364363880 0.836780490 C11 C 0.119281860 1.034859280 0.806682820 C12 C 0.086385500 1.012408870 0.840291060 C13 C 0.339938160 0.991954060 0.910481750 C14 C 0.116449030 1.082817750 0.884631210 C15 C 0.298378940 1.072635480 0.919686650 C16 C 0.142037260 1.240218440 0.839953460 C17 C 0.080013740 1.223719490 0.748214270 C18 C 0.238334290 0.932005320 0.831119750 C19 C 0.197698370 1.011854980 0.840502690 C20 C 0.309931520 0.921676450 0.866220720 C21 C 0.424154320 0.825290260 0.890579310 C22 C 0.457025810 0.902279550 0.939064470 C23 C 0.073961330 1.608193150 0.738446260 C24 C 0.041080310 1.531198920 0.689961640 C25 C -0.073386370 0.827847410 0.889610350 C26 C -0.040517070 0.904847580 0.938093100 N1 N 0.012634210 0.980780370 0.943577090 N2 N -0.045497090 0.844632840 0.857839910 N3 N 0.411364870 0.978745060 0.944349840 N4 N 0.353237850 0.842610130 0.858608520 N5 N 0.104354780 1.544478110 0.783569380 N6 N 0.046226800 1.408329080 0.697834040 O1 O 0.518475730 0.895938280 0.970190480 O2 O 0.458216010 0.754793600 0.881316420 O3 O 0.073106260 1.716698530 0.736934380 O4 O 0.012823640 1.575557860 0.648056010 O5 O -0.120286750 0.757810420 0.880176210 O6 O -0.060037680 0.898971350 0.969049200 H1 H 0.198152940 1.219585980 0.923009670 H2 H 0.115657360 1.127665050 0.953671380 H3 H 0.009145630 0.878217310 0.796580780 H4 H 0.163136680 1.419598980 0.870806880 H5 H 0.095946750 0.980214390 0.772266180 H6 H 0.322123950 1.126622690 0.954067790 H7 H 0.056627610 1.170139420 0.713717760 H8 H 0.215622440 0.877188720 0.796974600 H9 H 0.125802520 1.596420880 0.815192880 H10 H 0.024327240 1.358761660 0.665535890 H11 H 0.332312210 0.791257710 0.826817580 H12 H 0.433778370 1.028903390 0.976480500 H13 H 0.033780030 1.030955960 0.975702290 H14 H -0.067686190 0.793289590 0.826045740 #END data_TH5_00079 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 39.6218 _cell_length_b 18.7432 _cell_length_c 16.3828 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.472939490 0.731456450 0.711309610 C2 C 0.569185140 0.759995190 0.828824890 C3 C 0.440121220 0.614175360 0.741904270 C4 C 0.424819620 0.570190230 0.800330700 C5 C 0.508475480 0.759998060 0.828900610 C6 C 0.424819190 0.590206470 0.882775820 C7 C 0.569185920 0.739981640 0.746379790 C8 C 0.440121230 0.654227480 0.906880980 C9 C 0.455173920 0.802641820 0.726381200 C10 C 0.538574450 0.729954260 0.705113550 C11 C 0.472939160 0.768501130 0.863892220 C12 C 0.455166960 0.697321740 0.848817850 C13 C 0.424831110 0.909762910 0.692417490 C14 C 0.455166780 0.677270000 0.766223470 C15 C 0.440130790 0.845738000 0.668316330 C16 C 0.508476140 0.739946630 0.746307010 C17 C 0.538572990 0.770004770 0.870093300 C18 C 0.440132910 0.885795790 0.833289140 C19 C 0.455174490 0.822695980 0.808975010 C20 C 0.424832600 0.929782020 0.774861270 C21 C 0.393553000 1.041131140 0.743712580 C22 C 0.393552440 1.019202300 0.653398550 C23 C 0.631764660 0.739057500 0.742438180 C24 C 0.631763840 0.760975460 0.832756870 C25 C 0.393546880 0.480757120 0.921794480 C26 C 0.393549750 0.458827410 0.831479790 N1 N 0.409307610 0.506051930 0.779100520 N2 N 0.409307200 0.544825060 0.938808090 N3 N 0.409317190 0.955140230 0.636383990 N4 N 0.409321250 0.993921480 0.796089730 N5 N 0.600225510 0.730611270 0.707748470 N6 N 0.600224080 0.769386300 0.867453470 O1 O 0.380637390 1.055653440 0.601290810 O2 O 0.380633250 1.095844830 0.766847960 O3 O 0.657604490 0.729948800 0.704809370 O4 O 0.657602850 0.770118630 0.870377740 O5 O 0.380641330 0.444294890 0.973906430 O6 O 0.380649610 0.404091140 0.808348270 H1 H 0.472940610 0.715893390 0.647202310 H2 H 0.439980920 0.598188860 0.678239350 H3 H 0.439981670 0.669227960 0.970859220 H4 H 0.538854760 0.714459170 0.641292480 H5 H 0.472940740 0.784064730 0.927999350 H6 H 0.439989950 0.830734080 0.604339030 H7 H 0.538852210 0.785500760 0.933914180 H8 H 0.439994880 0.901786240 0.896952920 H9 H 0.600627760 0.716162030 0.648210850 H10 H 0.600624860 0.783836710 0.926990760 H11 H 0.409119720 1.009086320 0.855400090 H12 H 0.409117250 0.941396200 0.576622160 H13 H 0.409111270 0.490882390 0.719791660 H14 H 0.409106570 0.558567460 0.998570490 #END data_TH5_00080 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.1209 _cell_length_b 16.7247 _cell_length_c 19.9548 _cell_angle_alpha 90.0 _cell_angle_beta 153.8058 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.307476910 1.245494430 0.851859690 C2 C 0.501806620 1.131681740 1.037702480 C3 C 0.225352310 1.366192800 0.670122190 C4 C 0.172174070 1.394737290 0.534644740 C5 C 0.354211380 1.156846430 0.835227690 C6 C 0.144376860 1.342920030 0.439926950 C7 C 0.529604460 1.183496130 1.132422180 C8 C 0.169730940 1.262504930 0.480589780 C9 C 0.254899660 1.175003740 0.795455950 C10 C 0.469108680 1.222145850 1.077780870 C11 C 0.256033270 1.149594860 0.676565490 C12 C 0.222227260 1.234829920 0.614504930 C13 C 0.185227240 1.092098580 0.767723130 C14 C 0.250073260 1.286740500 0.709392400 C15 C 0.234257580 1.159815330 0.829068870 C16 C 0.382059190 1.208756040 0.930117120 C17 C 0.413482880 1.118459060 0.888239350 C18 C 0.178642250 1.056122350 0.639549960 C19 C 0.227054630 1.123090790 0.700571190 C20 C 0.157434960 1.040278120 0.673014250 C21 C 0.084310000 0.952402480 0.639981470 C22 C 0.114757920 1.009168020 0.743735420 C23 C 0.683045210 1.159967950 1.345574160 C24 C 0.652593160 1.103212210 1.241806700 C25 C 0.062800430 1.451821540 0.255390630 C26 C 0.093256960 1.508586800 0.359156580 N1 N 0.145392370 1.474258300 0.489735960 N2 N 0.091546460 1.373882030 0.306255640 N3 N 0.162641750 1.074017970 0.797966050 N4 N 0.108806780 0.973632320 0.614505310 N5 N 0.618078180 1.194885000 1.280280300 N6 N 0.564230470 1.094508220 1.096800280 O1 O 0.097796960 0.997547280 0.775186140 O2 O 0.041969950 0.893498000 0.584972600 O3 O 0.758540400 1.172866300 1.474952000 O4 O 0.702717210 1.068833540 1.284726620 O5 O 0.016997050 1.474168320 0.137855340 O6 O 0.072835270 1.578228770 0.328080280 H1 H 0.329093210 1.285784850 0.925512890 H2 H 0.246509560 1.406801510 0.742637410 H3 H 0.147855590 1.222891140 0.406464950 H4 H 0.491307180 1.262142040 1.152035450 H5 H 0.234423590 1.109302830 0.602921710 H6 H 0.255451270 1.199548630 0.902256780 H7 H 0.392644470 1.078229830 0.815850540 H8 H 0.156808570 1.015625580 0.566109480 H9 H 0.639128570 1.232132420 1.350022160 H10 H 0.545132120 1.056926470 1.029736190 H11 H 0.088271710 0.935663800 0.545923510 H12 H 0.182255430 1.110886850 0.866184520 H13 H 0.164960160 1.512396150 0.556988230 H14 H 0.070958990 1.337180840 0.236700630 #END data_TH5_00081 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.2187 _cell_length_b 21.1675 _cell_length_c 43.4675 _cell_angle_alpha 90.0 _cell_angle_beta 32.5136 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.066777030 0.916680590 0.561092530 C2 C -0.497982720 0.888354180 0.646609120 C3 C 0.156421790 1.031412500 0.556585440 C4 C 0.101815070 1.084926440 0.586617360 C5 C -0.303738000 0.906229840 0.646665170 C6 C -0.078178230 1.084925670 0.646616750 C7 C -0.317991690 0.888352600 0.586610330 C8 C -0.203755720 1.031411840 0.676646820 C9 C 0.062957220 0.865011930 0.586559820 C10 C -0.129871880 0.897367140 0.556579160 C11 C -0.266341220 0.916678810 0.672134460 C12 C -0.148719660 0.978798110 0.646669100 C13 C 0.186767850 0.776735280 0.586613840 C14 C 0.031601110 0.978798450 0.586561270 C15 C 0.214346260 0.821249270 0.556583460 C16 C -0.123421740 0.906229810 0.586557930 C17 C -0.490050380 0.897368890 0.676642260 C18 C -0.145832270 0.821242420 0.676643430 C19 C -0.117364580 0.865009340 0.646667790 C20 C 0.006770040 0.776731250 0.646612920 C21 C 0.125975110 0.685743620 0.649476660 C22 C 0.323151900 0.685746600 0.583750230 C23 C -0.509788500 0.869912470 0.583744440 C24 C -0.706966140 0.869920020 0.649471690 C25 C -0.014257850 1.194327040 0.649482470 C26 C 0.182909730 1.194329600 0.583755390 N1 N 0.222123920 1.139188940 0.558504530 N2 N -0.126548790 1.139188250 0.674731360 N3 N 0.334493330 0.731604640 0.558499710 N4 N -0.014193270 0.731595400 0.674727050 N5 N -0.333049640 0.879212960 0.558496070 N6 N -0.681714480 0.879210430 0.674721580 O1 O 0.458052400 0.648175230 0.556371820 O2 O 0.096621570 0.648177190 0.676855270 O3 O -0.510392100 0.862287340 0.556364060 O4 O -0.871845410 0.862309030 0.676850460 O5 O -0.066480180 1.239505780 0.676863140 O6 O 0.294944540 1.239512820 0.556376370 H1 H 0.206732400 0.916680050 0.514438710 H2 H 0.296082820 1.031900830 0.510139600 H3 H -0.342767340 1.031900730 0.723092680 H4 H 0.008565220 0.897285720 0.510133310 H5 H -0.406305150 0.916678060 0.718788280 H6 H 0.354255180 0.820845970 0.510137530 H7 H -0.630279170 0.897284870 0.723088130 H8 H -0.284601280 0.820832410 0.723089360 H9 H -0.204357080 0.879090660 0.515168760 H10 H -0.812978310 0.879095420 0.718048870 H11 H -0.143349740 0.731009220 0.718054440 H12 H 0.465290890 0.731019450 0.515172350 H13 H 0.352553290 1.139896450 0.515177160 H14 H -0.256064140 1.139892770 0.718058760 #END data_TH5_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 18.177 _cell_length_b 16.3645 _cell_length_c 11.3365 _cell_angle_alpha 90.0 _cell_angle_beta 129.4214 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.176987330 0.449209450 0.407200000 C2 C 0.288926140 0.521165590 0.183226190 C3 C 0.265638640 0.333382110 0.610151960 C4 C 0.350427150 0.306103130 0.748424270 C5 C 0.291317580 0.520715340 0.397824780 C6 C 0.431531670 0.356046030 0.829886760 C7 C 0.207820390 0.471225600 0.101761300 C8 C 0.427933320 0.433318820 0.773159900 C9 C 0.161460510 0.530811160 0.454132290 C10 C 0.168393820 0.445976630 0.169156760 C11 C 0.327088710 0.541639930 0.557962240 C12 C 0.343961840 0.459763040 0.636596270 C13 C 0.076190820 0.634053170 0.475282140 C14 C 0.262710180 0.409730530 0.554988130 C15 C 0.078631020 0.557019230 0.423884430 C16 C 0.210066590 0.470683430 0.316214340 C17 C 0.330692640 0.545912670 0.332173960 C18 C 0.240918760 0.656960720 0.586878050 C19 C 0.242710420 0.580846080 0.535737350 C20 C 0.157292480 0.683998700 0.556735040 C21 C 0.073198900 0.792750150 0.582363110 C22 C -0.015645550 0.738038150 0.493130170 C23 C 0.201546850 0.469367350 -0.123269210 C24 C 0.290401450 0.524069240 -0.034021340 C25 C 0.525752220 0.251556290 1.033065920 C26 C 0.436907300 0.196843160 0.943820500 N1 N 0.357236370 0.229693590 0.809104800 N2 N 0.514347480 0.326438690 0.966907850 N3 N -0.005444000 0.663410680 0.447891140 N4 N 0.151661210 0.760163930 0.605672660 N5 N 0.168632300 0.448078250 -0.046090730 N6 N 0.325739780 0.544824530 0.111712250 O1 O -0.088977660 0.759170940 0.464931430 O2 O 0.073888960 0.859457450 0.628528260 O3 O 0.163534420 0.446805900 -0.251765770 O4 O 0.326423140 0.547073120 -0.088155580 O5 O 0.600076420 0.230209110 1.152511020 O6 O 0.437214230 0.129908980 0.988904010 H1 H 0.113921910 0.410376240 0.343853470 H2 H 0.203257730 0.294244940 0.547983880 H3 H 0.491121170 0.471501490 0.837109860 H4 H 0.105600090 0.407317390 0.105107260 H5 H 0.390153580 0.580473680 0.621298750 H6 H 0.015456480 0.518830960 0.360927860 H7 H 0.393464480 0.584577230 0.394245740 H8 H 0.303307200 0.696099530 0.650026540 H9 H 0.110045000 0.412021110 -0.106341480 H10 H 0.384295650 0.580889150 0.169124590 H11 H 0.209663140 0.796913820 0.664638800 H12 H -0.064578040 0.628029810 0.389200940 H13 H 0.299253350 0.192936010 0.751548270 H14 H 0.573498110 0.361814820 1.027014820 #END data_TH5_00083 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.8448 _cell_length_b 13.6528 _cell_length_c 18.6575 _cell_angle_alpha 90.0 _cell_angle_beta 118.188 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.246925770 0.800400890 0.264810480 C2 C 0.361915320 0.932780560 0.099991260 C3 C 0.136955850 0.629517810 0.225700860 C4 C 0.145511780 0.530956590 0.207876260 C5 C 0.389950650 0.817567670 0.204668400 C6 C 0.257268160 0.495731120 0.208677840 C7 C 0.250162410 0.968008700 0.099191160 C8 C 0.360583570 0.559030580 0.227302350 C9 C 0.365719060 0.811999300 0.347572570 C10 C 0.208308440 0.927561900 0.151570350 C11 C 0.453755340 0.735209630 0.266293390 C12 C 0.351330330 0.656201000 0.244818020 C13 C 0.487727690 0.857344720 0.488373640 C14 C 0.239372900 0.691489650 0.244016590 C15 C 0.370320820 0.852092520 0.416975560 C16 C 0.277994060 0.852857690 0.203865600 C17 C 0.431937820 0.857068770 0.153172570 C18 C 0.593951110 0.781616010 0.418578440 C19 C 0.477678920 0.776713590 0.348375280 C20 C 0.599485610 0.822125940 0.489174360 C21 C 0.730475330 0.867207470 0.634346740 C22 C 0.608050050 0.905791370 0.633468760 C23 C 0.216049270 1.088432210 -0.008733220 C24 C 0.338465460 1.049834530 -0.007862070 C25 C 0.165733460 0.328615360 0.171438600 C26 C 0.043304760 0.367205500 0.170554160 N1 N 0.045101350 0.465405800 0.189014190 N2 N 0.261587180 0.397169210 0.190565390 N3 N 0.497687650 0.897046890 0.559984520 N4 N 0.714180400 0.828826140 0.561534580 N5 N 0.183516360 1.043403860 0.045297600 N6 N 0.400002550 0.975168360 0.046852510 O1 O 0.608940730 0.941176740 0.693031350 O2 O 0.833354960 0.870432390 0.694644320 O3 O 0.153180750 1.153548920 -0.053636470 O4 O 0.377576610 1.082785880 -0.052046370 O5 O 0.176721240 0.244236200 0.156392010 O6 O -0.047712440 0.314979590 0.154762540 H1 H 0.160027830 0.827793690 0.264186640 H2 H 0.050013740 0.656046550 0.224916570 H3 H 0.446660810 0.531023260 0.227754680 H4 H 0.121667920 0.955360830 0.150466700 H5 H 0.540652580 0.707822520 0.266913000 H6 H 0.284369050 0.879564670 0.417003910 H7 H 0.518321710 0.830332090 0.153312090 H8 H 0.681025490 0.754563010 0.419845930 H9 H 0.102633870 1.069608540 0.044029830 H10 H 0.480516490 0.950488160 0.046736450 H11 H 0.795691760 0.803689920 0.563047360 H12 H 0.417793060 0.922787060 0.560337750 H13 H -0.036231610 0.489782760 0.188183610 H14 H 0.341664610 0.370667550 0.190901560 #END data_TH5_00084 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.1286 _cell_length_b 15.9149 _cell_length_c 21.7444 _cell_angle_alpha 90.0 _cell_angle_beta 48.3642 _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 0.414074500 0.442790180 0.252130380 C2 C 0.692036840 0.358017360 0.297188390 C3 C 0.505411130 0.570336590 0.153761430 C4 C 0.614677350 0.604161050 0.074994550 C5 C 0.628723470 0.368367780 0.213490930 C6 C 0.739133360 0.556235100 0.013580170 C7 C 0.567579530 0.405940260 0.358603890 C8 C 0.754455410 0.474435790 0.030869100 C9 C 0.375245240 0.361410330 0.232871120 C10 C 0.473303960 0.435170730 0.347169040 C11 C 0.644407690 0.354092390 0.138470420 C12 C 0.646093970 0.441540820 0.108774440 C13 C 0.218774990 0.257085090 0.244460440 C14 C 0.521411550 0.489552820 0.170299360 C15 C 0.235438800 0.333656810 0.269326110 C16 C 0.504043060 0.416379040 0.275016470 C17 C 0.722352800 0.339271050 0.224271840 C18 C 0.484475210 0.237750490 0.146441200 C19 C 0.499925570 0.313395740 0.171347770 C20 C 0.343228930 0.209156020 0.183050480 C21 C 0.187771220 0.099383190 0.192115420 C22 C 0.051436920 0.151886010 0.259389500 C23 C 0.626999070 0.397498280 0.447760210 C24 C 0.763346630 0.345006450 0.380477850 C25 C 0.841115730 0.672137170 -0.087525070 C26 C 0.704784450 0.724640580 -0.020245930 N1 N 0.603995230 0.685238400 0.055076240 N2 N 0.845084820 0.592400360 -0.063891570 N3 N 0.080404110 0.226228000 0.279189040 N4 N 0.321490140 0.133380650 0.160230820 N5 N 0.541691750 0.423081710 0.430144660 N6 N 0.782774740 0.330242510 0.311177960 O1 O -0.071998600 0.129371210 0.292368540 O2 O 0.177918650 0.033135550 0.169037730 O3 O 0.597179610 0.414925280 0.511395160 O4 O 0.847131860 0.318709880 0.388053510 O5 O 0.937584530 0.699076590 -0.156082200 O6 O 0.687677810 0.795325700 -0.032747860 H1 H 0.317300710 0.480054880 0.299886070 H2 H 0.409495530 0.607963070 0.200863490 H3 H 0.851228180 0.437864970 -0.017110530 H4 H 0.377254950 0.472223040 0.395095750 H5 H 0.741183680 0.316826660 0.090718740 H6 H 0.138376820 0.370279140 0.316917830 H7 H 0.818985590 0.302122150 0.177116350 H8 H 0.580095570 0.200167520 0.098957600 H9 H 0.452232540 0.457616550 0.475050030 H10 H 0.873071790 0.295569200 0.267379430 H11 H 0.410324990 0.098080060 0.115958940 H12 H -0.010506720 0.260145010 0.323616800 H13 H 0.514750110 0.720611820 0.098797670 H14 H 0.935579040 0.558553470 -0.108872040 #END data_TH5_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 33.2985 _cell_length_b 10.5959 _cell_length_c 17.0094 _cell_angle_alpha 90.0 _cell_angle_beta 111.7872 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.411683220 0.687227370 0.614351510 C2 C 0.475593370 0.327231660 0.644207380 C3 C 0.353650950 0.739965610 0.466323960 C4 C 0.314378140 0.707356970 0.402050570 C5 C 0.414760040 0.458197940 0.633382610 C6 C 0.291579410 0.600567360 0.410961270 C7 C 0.498392800 0.434020030 0.635299850 C8 C 0.308030270 0.526272790 0.484153290 C9 C 0.398762730 0.694406460 0.691593190 C10 C 0.479140660 0.553558180 0.625376520 C11 C 0.369489730 0.489588980 0.630843100 C12 C 0.346815220 0.559132170 0.547278160 C13 C 0.393209880 0.783997920 0.817106440 C14 C 0.369654700 0.666116280 0.538352080 C15 C 0.407409720 0.792224360 0.749360580 C16 C 0.437600190 0.565179150 0.624456910 C17 C 0.433517350 0.339865010 0.643203160 C18 C 0.361793130 0.578530870 0.767197580 C19 C 0.375924120 0.587421830 0.700522260 C20 C 0.370413890 0.677205360 0.826021060 C21 C 0.363618940 0.764561240 0.955806870 C22 C 0.388592340 0.881545900 0.946042990 C23 C 0.562169630 0.304023280 0.646059920 C24 C 0.537191940 0.187037620 0.655810060 C25 C 0.233541040 0.638058150 0.270870300 C26 C 0.258517960 0.755036400 0.261106130 N1 N 0.296812770 0.778521560 0.328180760 N2 N 0.252648780 0.571654670 0.345440830 N3 N 0.401063020 0.879892410 0.877095370 N4 N 0.356905150 0.673016720 0.894366020 N5 N 0.540167600 0.417048290 0.636664020 N6 N 0.496003620 0.210186500 0.653926580 O1 O 0.396640160 0.968449540 0.995393800 O2 O 0.350854610 0.754014090 1.013283190 O3 O 0.598461270 0.296975210 0.646627480 O4 O 0.552671870 0.082524030 0.664490180 O5 O 0.199627030 0.606893360 0.216906120 O6 O 0.245415400 0.821323230 0.199003230 H1 H 0.429411890 0.770262450 0.607424160 H2 H 0.371044540 0.822824580 0.458799940 H3 H 0.290127480 0.443795390 0.490422250 H4 H 0.497069620 0.635620060 0.618528060 H5 H 0.351763900 0.406548170 0.637771590 H6 H 0.425030890 0.875306480 0.743037470 H7 H 0.416149030 0.256595290 0.650152370 H8 H 0.344121620 0.496273520 0.774676820 H9 H 0.557035000 0.493297570 0.630307120 H10 H 0.479940840 0.132203800 0.660427920 H11 H 0.340404860 0.596495510 0.901633290 H12 H 0.417490960 0.957601050 0.871493200 H13 H 0.312913460 0.855900670 0.320836860 H14 H 0.235819210 0.494810360 0.350969640 #END data_TH5_00086 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.458 _cell_length_b 11.8026 _cell_length_c 22.6824 _cell_angle_alpha 90.0 _cell_angle_beta 44.7577 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.172482780 1.097629970 0.506950640 C2 C -0.007670780 1.278797650 0.673357930 C3 C 0.204636670 0.991008990 0.573342260 C4 C 0.189220030 0.907369450 0.629074390 C5 C 0.054868110 1.107513040 0.610002570 C6 C 0.132443940 0.844026190 0.675299600 C7 C 0.049104510 1.342141640 0.627131290 C8 C 0.091024280 0.864258590 0.665842950 C9 C 0.169920300 1.030829040 0.451625060 C10 C 0.109083080 1.287509280 0.572027640 C11 C 0.067405780 0.980400800 0.592500750 C12 C 0.106606740 0.946971500 0.610702930 C13 C 0.206654860 0.962604460 0.323632070 C14 C 0.163486130 1.010427670 0.564392920 C15 C 0.216523710 1.028679470 0.365056170 C16 C 0.111746050 1.170971000 0.563693800 C17 C -0.004529540 1.160752570 0.664530100 C18 C 0.102910780 0.901937530 0.457552480 C19 C 0.113040520 0.967374200 0.497933450 C20 C 0.149877230 0.899267400 0.369856400 C21 C 0.185087880 0.825969440 0.240089600 C22 C 0.247284320 0.895355700 0.189452840 C23 C -0.012701660 1.521666630 0.690259660 C24 C -0.074898030 1.452273840 0.740905650 C25 C 0.156303110 0.734855020 0.744153970 C26 C 0.218496580 0.804251520 0.693520870 N1 N 0.229003020 0.884397760 0.640469670 N2 N 0.119019650 0.761694420 0.730015440 N3 N 0.252066730 0.957430960 0.236513090 N4 N 0.142078660 0.834740990 0.326056790 N5 N 0.043706710 1.459366280 0.637884840 N6 N -0.066274220 1.336661820 0.727426400 O1 O 0.288849360 0.895244340 0.113865270 O2 O 0.174841760 0.768036440 0.206688220 O3 O -0.013432020 1.623454090 0.696132160 O4 O -0.127446140 1.496246440 0.788980280 O5 O 0.141356790 0.662138790 0.792783690 O6 O 0.255362700 0.789360100 0.699972630 H1 H 0.216629490 1.146886300 0.471007170 H2 H 0.248707070 1.039566760 0.537854580 H3 H 0.047191770 0.814751220 0.701925270 H4 H 0.152745080 1.337333220 0.536537260 H5 H 0.023256300 0.931152220 0.628446580 H6 H 0.260645220 1.077395550 0.328684000 H7 H -0.048768400 1.112506840 0.700604140 H8 H 0.059127470 0.852595320 0.492745980 H9 H 0.084292260 1.506242750 0.604919520 H10 H -0.107687620 1.292050410 0.761229450 H11 H 0.101322860 0.788546860 0.358588150 H12 H 0.293309390 1.002723710 0.202284390 H13 H 0.270168770 0.929468990 0.607526970 H14 H 0.078189850 0.715271560 0.763827270 #END data_TH5_00087 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.6899 _cell_length_b 11.0732 _cell_length_c 24.0195 _cell_angle_alpha 90.0 _cell_angle_beta 65.762 _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 0.435187430 1.007803140 0.347650140 C2 C 0.310965790 1.072907750 0.536452280 C3 C 0.506302750 0.813963320 0.322036000 C4 C 0.508768900 0.687653080 0.323905440 C5 C 0.337734250 0.971494810 0.440563530 C6 C 0.451442940 0.620612530 0.349684520 C7 C 0.368289920 1.139951310 0.510673390 C8 C 0.391591160 0.679812120 0.373622730 C9 C 0.390375800 1.027719180 0.315269840 C10 C 0.410507810 1.122401870 0.449408330 C11 C 0.329092890 0.883731050 0.395360620 C12 C 0.389596940 0.804503400 0.371593490 C13 C 0.355332260 1.110316020 0.241291730 C14 C 0.447026490 0.871664990 0.345766700 C15 C 0.401669570 1.102189420 0.265702700 C16 C 0.395162800 1.038657300 0.414738300 C17 C 0.295796220 0.988243590 0.500994000 C18 C 0.286955620 0.968050970 0.317290680 C19 C 0.332944880 0.960561030 0.341096730 C20 C 0.298004380 1.043282700 0.267072980 C21 C 0.259203200 1.125272200 0.192021330 C22 C 0.322002400 1.198707680 0.163780460 C23 C 0.343373280 1.247643480 0.608303900 C24 C 0.280578950 1.174190930 0.636545670 C25 C 0.512403740 0.427801340 0.328373470 C26 C 0.575202350 0.501242440 0.300137890 N1 N 0.567223600 0.625018770 0.300643450 N2 N 0.456175800 0.495151700 0.350581880 N3 N 0.364304700 1.183985640 0.191377020 N4 N 0.253250840 1.054135360 0.241320820 N5 N 0.381437740 1.223183670 0.547631700 N6 N 0.270390590 1.093319280 0.597567370 O1 O 0.333268160 1.264477830 0.120519660 O2 O 0.218155840 1.129846230 0.172281580 O3 O 0.358108990 1.321397910 0.637358210 O4 O 0.243002940 1.186739090 0.689130800 O5 O 0.512545880 0.318916680 0.330843540 O6 O 0.627664630 0.453544950 0.279089490 H1 H 0.479761660 1.059934540 0.327606080 H2 H 0.550963430 0.865012900 0.301977770 H3 H 0.347499620 0.627068160 0.393478730 H4 H 0.454760670 1.174765140 0.429895050 H5 H 0.284517210 0.831604860 0.415408830 H6 H 0.445886580 1.154461180 0.245404480 H7 H 0.251295790 0.936815320 0.521391100 H8 H 0.242416020 0.916541600 0.336908250 H9 H 0.422654680 1.272272820 0.529649660 H10 H 0.228818450 1.045571960 0.616817840 H11 H 0.211621840 1.006271760 0.259445880 H12 H 0.405469000 1.232947470 0.172271960 H13 H 0.609030440 0.672212430 0.281890950 H14 H 0.415189120 0.445519160 0.369054490 #END data_TH5_00088 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 33.0678 _cell_length_b 17.9694 _cell_length_c 12.2001 _cell_angle_alpha 90.0 _cell_angle_beta 114.1713 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.331803780 1.267035860 0.025699230 C2 C 0.320943770 1.400168630 -0.278509280 C3 C 0.351644780 1.127023550 0.023677320 C4 C 0.381995560 1.074045950 0.019021360 C5 C 0.363250980 1.336891820 -0.092836100 C6 C 0.421393480 1.097056260 0.012126550 C7 C 0.281546010 1.377161130 -0.271613390 C8 C 0.430481140 1.173067980 0.009876760 C9 C 0.360923130 1.314636270 0.132840250 C10 C 0.283140410 1.333726270 -0.174537700 C11 C 0.404717900 1.309622170 0.012937690 C12 C 0.400343740 1.224982570 0.014501090 C13 C 0.382131580 1.379303760 0.320854600 C14 C 0.360875020 1.201930640 0.021410830 C15 C 0.351736620 1.335187920 0.229499080 C16 C 0.323782060 1.313841120 -0.085928960 C17 C 0.361978910 1.379767850 -0.188335910 C18 C 0.430570570 1.381239520 0.215697650 C19 C 0.400391660 1.337690770 0.125931440 C20 C 0.421527970 1.402318650 0.313956590 C21 C 0.445235040 1.470045260 0.507438630 C22 C 0.402077240 1.444835680 0.514992930 C23 C 0.236092410 1.441323110 -0.462666200 C24 C 0.279251700 1.466521540 -0.470226310 C25 C 0.445001650 0.966312130 0.009304230 C26 C 0.401841030 0.941105290 0.016847530 N1 N 0.374312690 0.997870290 0.021020190 N2 N 0.450631440 1.042443880 0.007661830 N3 N 0.374496380 1.401570960 0.420214940 N4 N 0.450812350 1.446156570 0.406849890 N5 N 0.241473270 1.398742540 -0.363315550 N6 N 0.317791860 1.443316670 -0.376668530 O1 O 0.393111670 1.461849620 0.598166280 O2 O 0.472228050 1.508050210 0.584328480 O3 O 0.200122010 1.457780870 -0.538533180 O4 O 0.279238570 1.503964920 -0.552398980 O5 O 0.471946850 0.922372890 0.005097970 O6 O 0.392825380 0.876165240 0.018913440 H1 H 0.301168520 1.249145420 0.031058890 H2 H 0.321244360 1.108622450 0.029007570 H3 H 0.461076020 1.190291010 0.004525970 H4 H 0.252447320 1.316205340 -0.170057120 H5 H 0.435351270 1.327515930 0.007570220 H6 H 0.321336910 1.317669500 0.235704450 H7 H 0.392282430 1.397872850 -0.194527140 H8 H 0.461164850 1.399354060 0.211222200 H9 H 0.212743010 1.382549670 -0.359561520 H10 H 0.345962970 1.460347680 -0.382877770 H11 H 0.479403200 1.463201940 0.403118020 H12 H 0.346185690 1.385384280 0.426437800 H13 H 0.345998870 0.980405950 0.025964830 H14 H 0.479221080 1.058211530 0.002662730 #END data_TH5_00089 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.6599 _cell_length_b 14.7751 _cell_length_c 22.2717 _cell_angle_alpha 90.0 _cell_angle_beta 127.7461 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.313601300 0.607734610 0.811552830 C2 C 0.145261430 0.508035830 0.849169560 C3 C 0.438187870 0.505816520 0.855202930 C4 C 0.466218360 0.422619210 0.848999970 C5 C 0.200913630 0.510995780 0.780799290 C6 C 0.410061220 0.356041090 0.799388360 C7 C 0.201415750 0.574615610 0.898779430 C8 C 0.325815160 0.372589580 0.755929700 C9 C 0.257188430 0.639145490 0.728879410 C10 C 0.257612380 0.609462740 0.889160760 C11 C 0.209669660 0.484517480 0.719736060 C12 C 0.298677300 0.454887250 0.762403280 C13 C 0.201473650 0.741030780 0.623576520 C14 C 0.354935970 0.521586390 0.812103450 C15 C 0.257650310 0.722948220 0.701483030 C16 C 0.257170870 0.577694320 0.830499850 C17 C 0.145241140 0.476231920 0.789885920 C18 C 0.145272220 0.589728480 0.602209290 C19 C 0.200927440 0.572448400 0.679177990 C20 C 0.145312730 0.674455680 0.573965330 C21 C 0.085262020 0.776355630 0.463100110 C22 C 0.146781980 0.849286910 0.517447420 C23 C 0.146666330 0.574695190 0.971566150 C24 C 0.085155560 0.501752600 0.917224030 C25 C 0.522140690 0.250901740 0.835115770 C26 C 0.583658620 0.323832960 0.889467930 N1 N 0.549452640 0.403244050 0.891139470 N2 N 0.440669160 0.274272350 0.795036260 N3 N 0.199330360 0.824347060 0.593008450 N4 N 0.090536080 0.695382030 0.496904580 N5 N 0.199248670 0.604267960 0.956958170 N6 N 0.090465530 0.475299990 0.860853350 O1 O 0.148716340 0.923056830 0.495285230 O2 O 0.035953580 0.789360310 0.395659390 O3 O 0.148569240 0.603809110 1.023274080 O4 O 0.035819030 0.470088040 0.923663580 O5 O 0.543900100 0.178409840 0.828220450 O6 O 0.656670930 0.312099320 0.927861200 H1 H 0.357265990 0.659504750 0.850129650 H2 H 0.482171850 0.556900870 0.893775770 H3 H 0.282856640 0.320594650 0.717696470 H4 H 0.300827410 0.660986830 0.927880810 H5 H 0.166002070 0.432747700 0.681161930 H6 H 0.300868810 0.774954050 0.739403000 H7 H 0.101512090 0.424680630 0.751795070 H8 H 0.101540410 0.538661650 0.563320490 H9 H 0.239428710 0.652330640 0.993233240 H10 H 0.049547920 0.427198270 0.825481420 H11 H 0.049613960 0.647980210 0.460380320 H12 H 0.239513050 0.873101160 0.628137540 H13 H 0.590743390 0.450661340 0.927219000 H14 H 0.400855160 0.225536680 0.759457350 #END data_TH5_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 34.1689 _cell_length_b 10.2331 _cell_length_c 22.6019 _cell_angle_alpha 90.0 _cell_angle_beta 51.5366 _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 0.429876100 0.663423070 0.873766130 C2 C 0.508341870 0.681576300 0.966077900 C3 C 0.348521730 0.524233180 0.946310830 C4 C 0.300149870 0.503133370 1.013561550 C5 C 0.441314630 0.743765450 0.964001850 C6 C 0.280672400 0.584973390 1.075947200 C7 C 0.527820530 0.599740330 0.903691200 C8 C 0.309546930 0.687995960 1.071148120 C9 C 0.427232590 0.806568140 0.857172930 C10 C 0.503781140 0.590095380 0.871389980 C11 C 0.393829420 0.814885760 0.989224220 C12 C 0.357252960 0.708123380 1.004560160 C13 C 0.436833120 0.991843910 0.783639650 C14 C 0.376765230 0.626137010 0.942061250 C15 C 0.441730990 0.857495050 0.789522240 C16 C 0.460827690 0.661779210 0.901503530 C17 C 0.464803290 0.753858870 0.996230470 C18 C 0.402761450 1.021262580 0.914353980 C19 C 0.407721650 0.888557690 0.919670380 C20 C 0.417359060 1.073685820 0.846023040 C21 C 0.426338040 1.268488940 0.773150070 C22 C 0.447672710 1.178835300 0.704810930 C23 C 0.597829170 0.531828770 0.902900800 C24 C 0.576488220 0.621468880 0.971248300 C25 C 0.200793010 0.461989560 1.152575210 C26 C 0.222131420 0.372330600 1.084235960 N1 N 0.270116630 0.401851510 1.020859190 N2 N 0.232386230 0.560384700 1.141709240 N3 N 0.450875470 1.048181720 0.716784750 N4 N 0.413153050 1.206722470 0.837630110 N5 N 0.571207550 0.529636310 0.875549590 N6 N 0.533477390 0.688172120 0.996396630 O1 O 0.460653140 1.220316590 0.645022770 O2 O 0.421536140 1.384657080 0.770299810 O3 O 0.635246010 0.468071880 0.875327110 O4 O 0.596121720 0.632381400 1.000622580 O5 O 0.159309970 0.446921320 1.211461450 O6 O 0.198428120 0.282555840 1.086188700 H1 H 0.445022500 0.599787220 0.825256170 H2 H 0.363246190 0.460316470 0.898345800 H3 H 0.294116740 0.750779990 1.119770890 H4 H 0.519167600 0.526455440 0.823107070 H5 H 0.378686230 0.878519630 1.037733900 H6 H 0.456850350 0.794992970 0.740891800 H7 H 0.450034720 0.816927450 1.044532560 H8 H 0.387731360 1.085469910 0.962306610 H9 H 0.585718450 0.470133140 0.830509840 H10 H 0.519853260 0.746855030 1.041463930 H11 H 0.399151660 1.267050180 0.882192520 H12 H 0.465005600 0.990309820 0.671246190 H13 H 0.283677020 0.341924250 0.976285930 H14 H 0.217813320 0.618664270 1.187234810 #END data_TH5_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 24.6878 _cell_length_b 10.8071 _cell_length_c 21.4662 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.827988150 0.011043060 0.851352810 C2 C 0.901363630 -0.192523760 1.001682430 C3 C 0.841479170 0.249885000 0.849989980 C4 C 0.877712090 0.349580930 0.847675810 C5 C 0.905392980 -0.083763310 0.904024350 C6 C 0.933615460 0.327736700 0.844522030 C7 C 0.845460470 -0.170684190 1.004835610 C8 C 0.953344360 0.206174110 0.843681100 C9 C 0.844464820 -0.063006050 0.793715650 C10 C 0.819484950 -0.104898770 0.957173780 C11 C 0.931449440 -0.029385680 0.845516710 C12 C 0.917300710 0.108317500 0.845982730 C13 C 0.832124670 -0.173711710 0.697542500 C14 C 0.861296240 0.130201250 0.849140920 C15 C 0.810392330 -0.106963670 0.747613350 C16 C 0.849389000 -0.061881480 0.907183830 C17 C 0.931352110 -0.148604300 0.950863420 C18 C 0.922255230 -0.150687300 0.741305230 C19 C 0.900469070 -0.084894190 0.790557030 C20 C 0.888027230 -0.195563850 0.694390520 C21 C 0.877924580 -0.310685200 0.595107670 C22 C 0.816685480 -0.286750940 0.598561700 C23 C 0.838688560 -0.281794670 1.105640930 C24 C 0.899930000 -0.305709590 1.102189590 C25 C 0.953153600 0.552846560 0.842883250 C26 C 0.891913770 0.576775930 0.846343110 N1 N 0.859884920 0.471987950 0.848412910 N2 N 0.968177310 0.429673540 0.842304760 N3 N 0.799595280 -0.220061800 0.649851030 N4 N 0.907886800 -0.262396670 0.643746560 N5 N 0.817232010 -0.216066540 1.056241810 N6 N 0.925522920 -0.258382250 1.050131050 O1 O 0.785902600 -0.323891340 0.559067790 O2 O 0.898161510 -0.367746120 0.552730760 O3 O 0.811482070 -0.318155250 1.148636400 O4 O 0.923746590 -0.361980810 1.142313190 O5 O 0.985630810 0.636259930 0.840845330 O6 O 0.873370030 0.680125790 0.847194190 H1 H 0.784519100 0.028025560 0.853805930 H2 H 0.798279320 0.267804560 0.852422570 H3 H 0.996694910 0.190275340 0.841234300 H4 H 0.776191580 -0.088489970 0.960065710 H5 H 0.974918250 -0.046373870 0.843067710 H6 H 0.767060520 -0.090557280 0.749610600 H7 H 0.974608760 -0.166016850 0.948871210 H8 H 0.965472860 -0.168114310 0.738423160 H9 H 0.776835550 -0.201020030 1.059163580 H10 H 0.965866630 -0.274869110 1.048500590 H11 H 0.948174130 -0.278905450 0.640831260 H12 H 0.759143560 -0.205023240 0.651492250 H13 H 0.819624280 0.489216720 0.850690250 H14 H 1.008655540 0.415355110 0.840019880 #END data_TH5_00092 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.2577 _cell_length_b 12.0093 _cell_length_c 24.2638 _cell_angle_alpha 90.0 _cell_angle_beta 115.8061 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.367088740 0.828327740 0.862540730 C2 C 0.367868710 0.569634200 0.985699210 C3 C 0.475090620 0.926643450 0.886334790 C4 C 0.538382680 0.916563200 0.894658720 C5 C 0.389090850 0.638829300 0.903342080 C6 C 0.562501110 0.812130330 0.889461230 C7 C 0.343748280 0.674064480 0.990895650 C8 C 0.523353420 0.717668330 0.875936280 C9 C 0.330266880 0.775568540 0.799453590 C10 C 0.342366550 0.761275540 0.951973040 C11 C 0.411724790 0.635051340 0.852922120 C12 C 0.460944660 0.728362480 0.867793800 C13 C 0.249886120 0.761059020 0.695447280 C14 C 0.436782260 0.832984490 0.872999470 C15 C 0.278357680 0.820598830 0.750490190 C16 C 0.364928290 0.743449230 0.908548800 C17 C 0.390632420 0.552300120 0.941573690 C18 C 0.326613960 0.611620940 0.740091070 C19 C 0.354427190 0.670944790 0.794247050 C20 C 0.274001240 0.656623130 0.690250670 C21 C 0.192281160 0.636785330 0.582799480 C22 C 0.165862650 0.751188600 0.588492860 C23 C 0.320730740 0.607619660 1.076022340 C24 C 0.347159520 0.493221650 1.070333580 C25 C 0.668363200 0.893388800 0.911562180 C26 C 0.641943780 1.007789580 0.917260660 N1 N 0.579017350 1.008274310 0.908176820 N2 N 0.625738700 0.805973880 0.898109740 N3 N 0.197479600 0.802625140 0.644710040 N4 N 0.244192830 0.600315070 0.634644320 N5 N 0.321607570 0.687571210 1.035435400 N6 N 0.368326740 0.485273200 1.025365670 O1 O 0.120636850 0.792708010 0.546598610 O2 O 0.169072070 0.583003680 0.536158850 O3 O 0.300685280 0.625775580 1.113434410 O4 O 0.349139980 0.416073610 1.103011000 O5 O 0.722610710 0.881338810 0.918433760 O6 O 0.674182270 1.091049350 0.928886050 H1 H 0.348333800 0.909530390 0.866582650 H2 H 0.456887330 1.007871170 0.890455950 H3 H 0.542492090 0.637211480 0.872013940 H4 H 0.323598990 0.841798250 0.956376520 H5 H 0.430478320 0.553845340 0.848883570 H6 H 0.259319740 0.901377370 0.754034140 H7 H 0.409203980 0.471138390 0.937928760 H8 H 0.344911090 0.530708900 0.735590000 H9 H 0.304046350 0.762524220 1.039730970 H10 H 0.385606720 0.409403240 1.022158850 H11 H 0.261076100 0.524805210 0.630201230 H12 H 0.179529380 0.877942510 0.647774900 H13 H 0.562276940 1.084240370 0.912082910 H14 H 0.643830120 0.731114330 0.894502410 #END data_TH5_00093 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 19.0237 _cell_length_b 10.98 _cell_length_c 17.7677 _cell_angle_alpha 90.0 _cell_angle_beta 115.3788 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.808276990 0.368141210 0.450816200 C2 C 1.004156320 0.186169940 0.641507200 C3 C 0.803021000 0.377735200 0.302124980 C4 C 0.800583330 0.313833710 0.232782010 C5 C 0.880606760 0.186054140 0.521218030 C6 C 0.800584370 0.186164520 0.232782900 C7 C 1.004154640 0.313837850 0.641508790 C8 C 0.803025510 0.122263580 0.302127560 C9 C 0.738800940 0.313950930 0.460925060 C10 C 0.941857060 0.377741170 0.580854310 C11 C 0.808279730 0.131861540 0.450818940 C12 C 0.805425540 0.186049760 0.370306700 C13 C 0.620120200 0.313836100 0.478212750 C14 C 0.805422910 0.313949730 0.370305120 C15 C 0.679962520 0.377735940 0.469493330 C16 C 0.880605790 0.313952830 0.521218200 C17 C 0.941859730 0.122265910 0.580852400 C18 C 0.679968070 0.122267330 0.469504540 C19 C 0.738803110 0.186050680 0.460929140 C20 C 0.620123560 0.186167560 0.478219580 C21 C 0.497787310 0.180074130 0.496029570 C22 C 0.497785140 0.319929560 0.496025100 C23 C 1.131499510 0.319932430 0.765512500 C24 C 1.131504820 0.180075250 0.765506200 C25 C 0.795619660 0.180070160 0.091037130 C26 C 0.795624810 0.319926980 0.091038980 N1 N 0.798117220 0.373655050 0.162474420 N2 N 0.798120620 0.126342760 0.162476250 N3 N 0.559441430 0.373658600 0.487047950 N4 N 0.559449740 0.126345220 0.487064390 N5 N 1.067321700 0.373658760 0.703009810 N6 N 1.067321790 0.126349290 0.703011300 O1 O 0.447270490 0.378186530 0.503380910 O2 O 0.447267410 0.121816830 0.503374200 O3 O 1.184074970 0.378192070 0.816723980 O4 O 1.184088940 0.121816090 0.816705900 O5 O 0.793589810 0.121809820 0.032517090 O6 O 0.793607330 0.378186610 0.032523910 H1 H 0.808277270 0.467413140 0.450817810 H2 H 0.802995390 0.476564590 0.301490230 H3 H 0.803005630 0.023434180 0.301495250 H4 H 0.942426290 0.476570580 0.581408020 H5 H 0.808284680 0.032589620 0.450823090 H6 H 0.679413560 0.476565520 0.469567650 H7 H 0.942428820 0.023436440 0.581407880 H8 H 0.679425140 0.023437750 0.469590700 H9 H 1.068136290 0.465852410 0.703809160 H10 H 1.068140930 0.034155650 0.703803770 H11 H 0.558663330 0.034151390 0.487179850 H12 H 0.558655600 0.465852340 0.487163900 H13 H 0.798096390 0.465848880 0.161567320 H14 H 0.798092080 0.034148930 0.161565480 #END data_TH5_00094 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 16.452 _cell_length_b 19.621 _cell_length_c 17.9861 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.385360050 0.225390500 0.967673740 C2 C 0.356977560 0.131598830 0.752843600 C3 C 0.467179610 0.158516160 1.067759930 C4 C 0.540982680 0.128304530 1.088395330 C5 C 0.434784840 0.192412560 0.844600610 C6 C 0.607541010 0.130149770 1.039775740 C7 C 0.290418480 0.129755400 0.801461180 C8 C 0.600365120 0.162206650 0.970469220 C9 C 0.412104890 0.297911840 0.948552370 C10 C 0.296306160 0.159494410 0.872086390 C11 C 0.508540070 0.228805290 0.877691790 C12 C 0.527301510 0.191894220 0.950544300 C13 C 0.409579710 0.420467370 0.951084610 C14 C 0.460623360 0.190046830 0.999252420 C15 C 0.377571120 0.357747070 0.974121610 C16 C 0.368106220 0.190564420 0.893306900 C17 C 0.429496290 0.163184550 0.774797390 C18 C 0.510749980 0.361440660 0.876826350 C19 C 0.478781760 0.299760890 0.899842610 C20 C 0.476134110 0.422313230 0.902461170 C21 C 0.476652130 0.548725080 0.902802540 C22 C 0.403742780 0.546703000 0.956065350 C23 C 0.207094670 0.066996520 0.709148490 C24 C 0.280010990 0.069010400 0.655891610 C25 C 0.693481180 0.066575480 1.129377800 C26 C 0.620566980 0.064549380 1.182636190 N1 N 0.550847100 0.095865750 1.156771720 N2 N 0.679779350 0.099438950 1.062588850 N3 N 0.377072350 0.482259710 0.975185530 N4 N 0.505996360 0.485835290 0.880992260 N5 N 0.219481420 0.097799620 0.777306500 N6 N 0.348412600 0.101375840 0.683125310 O1 O 0.372272290 0.598022730 0.979348710 O2 O 0.505931880 0.601729000 0.881722860 O3 O 0.143623480 0.040287490 0.692254590 O4 O 0.277291910 0.043971960 0.594631690 O5 O 0.758022160 0.041115540 1.145139410 O6 O 0.624357880 0.037395310 1.242766230 H1 H 0.333604770 0.223955750 1.005477350 H2 H 0.416026830 0.156805460 1.105808110 H3 H 0.652257790 0.163349340 0.933242870 H4 H 0.244424620 0.157785130 0.909299910 H5 H 0.560291660 0.230237800 0.839883880 H6 H 0.326038740 0.356882360 1.011773370 H7 H 0.480661030 0.164334000 0.736737460 H8 H 0.562257760 0.363433590 0.839197360 H9 H 0.170901030 0.096068780 0.811806330 H10 H 0.395964220 0.102303130 0.647410790 H11 H 0.554042940 0.487980730 0.845899560 H12 H 0.328990180 0.481738980 1.010310790 H13 H 0.503311830 0.094114870 1.192467910 H14 H 0.728375170 0.100359600 1.028069910 #END data_TH5_00095 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.8647 _cell_length_b 16.519 _cell_length_c 21.8482 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.097747790 0.356737480 0.181586140 C2 C 0.012621890 0.151233420 0.079756350 C3 C 0.200039860 0.329523600 0.268382120 C4 C 0.274623220 0.299213560 0.284924920 C5 C 0.111490650 0.251269410 0.103765120 C6 C 0.324812740 0.266341760 0.240224910 C7 C -0.037568830 0.184106130 0.124454260 C8 C 0.300470440 0.263743360 0.178935850 C9 C 0.119461680 0.417436000 0.131505990 C10 C -0.012860560 0.251015420 0.158955210 C11 C 0.190633570 0.295900470 0.098858680 C12 C 0.226762210 0.293787720 0.163007030 C13 C 0.120193740 0.544931550 0.078317020 C14 C 0.176482630 0.326720440 0.207787670 C15 C 0.094728320 0.497081320 0.127490380 C16 C 0.061210130 0.284200480 0.148544910 C17 C 0.087574850 0.185235080 0.069509580 C18 C 0.195151500 0.431302810 0.038040610 C19 C 0.169739660 0.384504290 0.086723660 C20 C 0.170378520 0.512058900 0.033614660 C21 C 0.173489320 0.641940650 -0.023298770 C22 C 0.118511720 0.677950370 0.025669580 C23 C -0.141837480 0.082540150 0.101788900 C24 C -0.086851890 0.046524180 0.052827280 C25 C 0.428313040 0.236427580 0.317647310 C26 C 0.373329620 0.272431530 0.366615190 N1 N 0.301255200 0.300559950 0.345329260 N2 N 0.398478790 0.236881450 0.258739800 N3 N 0.097029630 0.625533850 0.072090550 N4 N 0.194242750 0.561853440 -0.014505910 N5 N -0.111611940 0.148347840 0.133102750 N6 N -0.014388860 0.084673460 0.046513250 O1 O 0.095903390 0.747228320 0.023446100 O2 O 0.196694470 0.681222540 -0.066312030 O3 O -0.206810960 0.054963630 0.111939490 O4 O -0.106011220 -0.011064180 0.022191890 O5 O 0.492955800 0.209704340 0.330101210 O6 O 0.392160280 0.275696960 0.419867020 H1 H 0.058720100 0.382297070 0.216342680 H2 H 0.161640420 0.354845750 0.303339560 H3 H 0.339773770 0.238168990 0.144689160 H4 H -0.052168060 0.275999820 0.193447110 H5 H 0.229656600 0.270336800 0.064100740 H6 H 0.055882890 0.523115470 0.161850270 H7 H 0.125971250 0.159328930 0.034795550 H8 H 0.234002250 0.406442250 0.003190930 H9 H -0.148511810 0.171426630 0.165219690 H10 H 0.021203390 0.060271760 0.014077620 H11 H 0.230490580 0.538961580 -0.047137760 H12 H 0.060789220 0.650115680 0.104016890 H13 H 0.265657100 0.324104270 0.378121520 H14 H 0.435372000 0.212958730 0.226973040 #END data_TH5_00096 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 21.8134 _cell_length_b 14.4282 _cell_length_c 11.9255 _cell_angle_alpha 90.0 _cell_angle_beta 52.8466 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.782562170 0.527809710 0.729552200 C2 C 0.907343610 0.662323580 0.857693290 C3 C 0.786245250 0.347561880 0.718580210 C4 C 0.770167150 0.263574180 0.790482970 C5 C 0.798715730 0.577597340 0.906295680 C6 C 0.736917240 0.263721840 0.934301670 C7 C 0.940592510 0.662179290 0.713876320 C8 C 0.719712930 0.347857110 1.006366720 C9 C 0.704237180 0.575881770 0.819060550 C10 C 0.902477460 0.619382850 0.666330400 C11 C 0.721026660 0.528083940 0.995719740 C12 C 0.735773490 0.430432400 0.934591150 C13 C 0.594518920 0.657917090 0.867811580 C14 C 0.769082070 0.430284430 0.790513110 C15 C 0.666469520 0.616475880 0.771312020 C16 C 0.832025430 0.577450690 0.762218420 C17 C 0.835942690 0.619673510 0.954121690 C18 C 0.599938570 0.616781190 1.059094850 C19 C 0.670927980 0.576033030 0.963139120 C20 C 0.561271060 0.658070880 1.011628700 C21 C 0.446617610 0.742627360 1.068612100 C22 C 0.483040480 0.742461810 0.911066010 C23 C 1.054112750 0.749525170 0.657050160 C24 C 1.017692740 0.749675840 0.814596750 C25 C 0.736501060 0.091887600 0.940991620 C26 C 0.772930770 0.091726100 0.783441100 N1 N 0.786324930 0.178271760 0.723008800 N2 N 0.721916690 0.178557220 1.001604280 N3 N 0.554018400 0.699786450 0.825280770 N4 N 0.489613760 0.700087390 1.103875710 N5 N 1.011695200 0.705429410 0.621706000 N6 N 0.947284640 0.705716160 0.900299650 O1 O 0.451526160 0.777308720 0.866134690 O2 O 0.384753340 0.777597430 1.154935830 O3 O 1.115498080 0.785541460 0.570794330 O4 O 1.048739730 0.785807480 0.859595430 O5 O 0.721829150 0.020999540 1.006541310 O6 O 0.788617090 0.020703570 0.717726270 H1 H 0.808417260 0.527697170 0.617722460 H2 H 0.811987050 0.346680220 0.607249670 H3 H 0.693980580 0.347203250 1.117696160 H4 H 0.928717480 0.619658710 0.554775940 H5 H 0.695176130 0.528200900 1.107547430 H6 H 0.691702060 0.616734530 0.660205490 H7 H 0.810703170 0.620179380 1.065229690 H8 H 0.573696810 0.617279050 1.170648730 H9 H 1.036422350 0.705889500 0.517530520 H10 H 0.923993470 0.706377890 1.003834170 H11 H 0.464875450 0.700738310 1.208054080 H12 H 0.577303470 0.700225250 0.721746650 H13 H 0.810353920 0.177060230 0.619147050 H14 H 0.697915840 0.177557580 1.105457990 #END data_TH5_00097 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 17.2533 _cell_length_b 16.3227 _cell_length_c 19.9932 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.620449670 0.009821580 0.219083820 C2 C 0.545356900 0.101993280 0.410150320 C3 C 0.523598090 -0.080968080 0.152243440 C4 C 0.451045200 -0.087564550 0.121212510 C5 C 0.546711830 0.103923870 0.289854610 C6 C 0.399928930 -0.020809770 0.121461700 C7 C 0.596474830 0.035241030 0.409901830 C8 C 0.421311090 0.052610170 0.152743800 C9 C 0.654102760 0.085700820 0.184958230 C10 C 0.622766390 0.002770050 0.349120190 C11 C 0.525848070 0.133366020 0.219545950 C12 C 0.493027230 0.058593460 0.183253880 C13 C 0.748620380 0.166989340 0.126492640 C14 C 0.544236520 -0.008281450 0.183003040 C15 C 0.726521120 0.092618540 0.155847510 C16 C 0.597920670 0.037049680 0.289605450 C17 C 0.520476040 0.136348620 0.349617620 C18 C 0.624240650 0.226199760 0.156352160 C19 C 0.602895440 0.152577650 0.185209880 C20 C 0.697506920 0.233745950 0.126745690 C21 C 0.792536360 0.320656370 0.066486530 C22 C 0.848530030 0.247528260 0.066211450 C23 C 0.597484220 0.030138440 0.533889590 C24 C 0.541480120 0.103259160 0.534161780 C25 C 0.301467690 -0.099417220 0.057798500 C26 C 0.357461250 -0.172546660 0.057530220 N1 N 0.427371280 -0.159412260 0.089510630 N2 N 0.328351330 -0.030100090 0.089994180 N3 N 0.820917790 0.177237850 0.096482530 N4 N 0.721904270 0.306556410 0.096975090 N5 N 0.619710090 0.003006680 0.471289470 N6 N 0.520693350 0.132319160 0.471771030 O1 O 0.912102780 0.251639420 0.041212060 O2 O 0.809454950 0.385686240 0.041705960 O3 O 0.620230360 -0.001105750 0.584977290 O4 O 0.517560190 0.132927370 0.585475790 O5 O 0.238485070 -0.102735130 0.031634440 O6 O 0.341125800 -0.236794200 0.031148590 H1 H 0.660197070 -0.042084320 0.218891640 H2 H 0.562739740 -0.133007640 0.151764250 H3 H 0.381311870 0.103919240 0.152653180 H4 H 0.662328880 -0.048914160 0.349482050 H5 H 0.486101070 0.185272230 0.219743510 H6 H 0.766523940 0.041315490 0.155382490 H7 H 0.480901250 0.188016200 0.350364480 H8 H 0.585108840 0.278250970 0.156279910 H9 H 0.656617720 -0.045207540 0.471906030 H10 H 0.483768030 0.180509370 0.472745700 H11 H 0.685618950 0.355300910 0.096767340 H12 H 0.858457490 0.129570890 0.095916780 H13 H 0.463661740 -0.208147960 0.088929950 H14 H 0.290819470 0.017578090 0.089766180 #END data_TH5_00098 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 34.5838 _cell_length_b 10.5919 _cell_length_c 24.9269 _cell_angle_alpha 90.0 _cell_angle_beta 38.7183 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.176643090 0.638374940 0.457397340 C2 C 0.005892910 0.834544570 0.672639770 C3 C 0.233490770 0.539570470 0.477750210 C4 C 0.231583940 0.454394860 0.522794710 C5 C 0.065848550 0.645087370 0.596601200 C6 C 0.178525710 0.381372210 0.589158240 C7 C 0.058949820 0.907567580 0.606275920 C8 C 0.127318300 0.393451680 0.610548300 C9 C 0.160620490 0.552993800 0.427296950 C10 C 0.115763380 0.848621470 0.534687540 C11 C 0.078446770 0.503232080 0.580217930 C12 C 0.129590450 0.477748130 0.565764910 C13 C 0.171666410 0.460038610 0.327816690 C14 C 0.182745090 0.550900870 0.499280280 C15 C 0.192629530 0.543423970 0.344792810 C16 C 0.119001780 0.718242060 0.530118240 C17 C 0.009591230 0.702495970 0.667486950 C18 C 0.086455130 0.397313600 0.477588470 C19 C 0.107464960 0.479842120 0.493780850 C20 C 0.118606010 0.387022380 0.394180580 C21 C 0.127512540 0.287779620 0.294744140 C22 C 0.185636660 0.367769140 0.222045950 C23 C -0.000371150 1.106275350 0.681540530 C24 C -0.058492660 1.026280380 0.754244290 C25 C 0.226377760 0.278506160 0.616519370 C26 C 0.284499170 0.358507140 0.543825140 N1 N 0.281436940 0.439314530 0.503696660 N2 N 0.178655820 0.297861240 0.632252770 N3 N 0.202201080 0.446761130 0.245829010 N4 N 0.099413660 0.305321310 0.374386740 N5 N 0.053132300 1.038614210 0.614087600 N6 N -0.049647060 0.897159360 0.742639610 O1 O 0.214570230 0.361552290 0.149396640 O2 O 0.108028870 0.214906900 0.282657270 O3 O -0.001701460 1.220208080 0.683635500 O4 O -0.108243900 1.073566490 0.816915460 O5 O 0.222964060 0.204170610 0.656807600 O6 O 0.329506240 0.350832840 0.523554940 H1 H 0.217898700 0.695157760 0.405795380 H2 H 0.274789190 0.595650840 0.426483970 H3 H 0.086470430 0.336481970 0.662029900 H4 H 0.156559410 0.906022100 0.483666420 H5 H 0.037188370 0.446457740 0.631822980 H6 H 0.233755190 0.599519000 0.292961570 H7 H -0.031757970 0.646840840 0.719209070 H8 H 0.045431030 0.340364920 0.528503620 H9 H 0.091049050 1.092599970 0.566665530 H10 H -0.088357680 0.845678790 0.791067710 H11 H 0.061172220 0.251973420 0.421649610 H12 H 0.240588610 0.498880000 0.197247010 H13 H 0.320072440 0.491421150 0.455937700 H14 H 0.140664420 0.244492640 0.680333580 #END data_TH5_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 12.4897 _cell_length_b 21.412 _cell_length_c 32.3478 _cell_angle_alpha 90.0 _cell_angle_beta 48.6702 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.138587170 0.339257570 0.433621130 C2 C 0.560686910 0.378032890 0.371570670 C3 C -0.000536140 0.430846740 0.434867750 C4 C -0.006103600 0.475731360 0.404805410 C5 C 0.394093840 0.357214220 0.359215310 C6 C 0.104633260 0.479766130 0.347586370 C7 C 0.449952990 0.373996060 0.428789120 C8 C 0.221055090 0.438921890 0.320370170 C9 C 0.158847040 0.279017590 0.403785360 C10 C 0.310472680 0.361477930 0.451225690 C11 C 0.343531240 0.346724730 0.327724910 C12 C 0.225700550 0.394762960 0.350357220 C13 C 0.113280670 0.173179840 0.394255950 C14 C 0.114762090 0.390720080 0.407679540 C15 C 0.080880310 0.224530440 0.427673770 C16 C 0.283158880 0.353171560 0.416537230 C17 C 0.532062260 0.369554660 0.336726260 C18 C 0.302476900 0.232600780 0.313177790 C19 C 0.269787620 0.283058510 0.346462910 C20 C 0.224023290 0.177212610 0.337037500 C21 C 0.182227250 0.068310340 0.324536450 C22 C 0.060916810 0.063891880 0.387217000 C23 C 0.616497610 0.395252920 0.444202340 C24 C 0.737801880 0.399680900 0.381521090 C25 C -0.014749380 0.567595220 0.341948140 C26 C -0.136051810 0.563178470 0.404630000 N1 N -0.119829400 0.517306840 0.430174170 N2 N 0.094683520 0.525123770 0.319333380 N3 N 0.038041790 0.117177420 0.416221430 N4 N 0.252570740 0.124988850 0.305380790 N5 N 0.483292520 0.382750890 0.461890200 N6 N 0.697800990 0.390565290 0.351050390 O1 O -0.009052250 0.017002690 0.409292580 O2 O 0.213306050 0.025106200 0.294391720 O3 O 0.636920560 0.402257450 0.475549340 O4 O 0.859283230 0.410382100 0.360646860 O5 O -0.015676080 0.605633070 0.314638380 O6 O -0.238033080 0.597540790 0.429543620 H1 H 0.052483870 0.336119630 0.478113150 H2 H -0.086817110 0.428113320 0.479148080 H3 H 0.306221110 0.442437790 0.276063760 H4 H 0.225519280 0.358451050 0.495576000 H5 H 0.429642170 0.349863120 0.283233430 H6 H -0.005056930 0.220921370 0.471923550 H7 H 0.618552350 0.372772800 0.292489270 H8 H 0.387995220 0.235235160 0.268840840 H9 H 0.404431560 0.379970690 0.503291050 H10 H 0.778867200 0.393620070 0.309812260 H11 H 0.332234450 0.127200380 0.263998330 H12 H -0.042224760 0.113562200 0.457478340 H13 H -0.200587170 0.514962950 0.471476170 H14 H 0.173849740 0.528602990 0.277995280 #END data_TH5_00100 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.0929 _cell_length_b 21.3612 _cell_length_c 17.0441 _cell_angle_alpha 90.0 _cell_angle_beta 105.5747 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.705421270 0.220777850 0.701123830 C2 C 0.171609360 0.130780200 0.568750760 C3 C 0.715961730 0.342525190 0.697909660 C4 C 0.636693520 0.399279660 0.715314340 C5 C 0.366888510 0.187509000 0.684029810 C6 C 0.479547680 0.399227420 0.750634090 C7 C 0.328754820 0.130830180 0.533432060 C8 C 0.401502120 0.342420810 0.768583720 C9 C 0.753801300 0.188033950 0.783881530 C10 C 0.505949220 0.159461360 0.573863820 C11 C 0.414587380 0.220680530 0.766490000 C12 C 0.480612700 0.286620420 0.751203160 C13 C 0.950245990 0.132121380 0.899672850 C14 C 0.638045180 0.286672790 0.715821090 C15 C 0.929773770 0.160342120 0.823624970 C16 C 0.524316770 0.187560490 0.648646510 C17 C 0.191487850 0.159360070 0.644540490 C18 C 0.615316710 0.160230950 0.894297500 C19 C 0.596369430 0.187979360 0.819264250 C20 C 0.793097500 0.132065000 0.934990380 C21 C 0.988237650 0.074436280 1.056000860 C22 C 1.160384810 0.074496070 1.017310630 C23 C 0.134832920 0.072345060 0.412959430 C24 C -0.037322260 0.072295320 0.451646690 C25 C 0.470761730 0.515297690 0.751742020 C26 C 0.642898940 0.515354780 0.713044560 N1 N 0.709694510 0.456876190 0.698480960 N2 N 0.405279730 0.456775370 0.766898700 N3 N 1.124389380 0.103561880 0.942307530 N4 N 0.819966180 0.103450620 1.010721380 N5 N 0.302473560 0.101850060 0.457959930 N6 N -0.001932270 0.101748350 0.526380120 O1 O 1.315765240 0.050723450 1.050464550 O2 O 1.000212070 0.050623770 1.121394070 O3 O 0.123384490 0.048208780 0.347799950 O4 O -0.192205230 0.048124520 0.418714230 O5 O 0.398487780 0.563201830 0.767602280 O6 O 0.714025920 0.563306470 0.696656800 H1 H 0.827611760 0.220816950 0.673659230 H2 H 0.837607680 0.343083940 0.670568390 H3 H 0.279846510 0.342899240 0.795920910 H4 H 0.626694970 0.159240560 0.545990860 H5 H 0.292388670 0.220638470 0.793949760 H6 H 1.052329080 0.160128350 0.796818190 H7 H 0.068941570 0.159057430 0.671351700 H8 H 0.494570130 0.159929120 0.922169350 H9 H 0.414663940 0.101508290 0.431694180 H10 H -0.116706680 0.101338970 0.551121950 H11 H 0.707790260 0.103041920 1.036994660 H12 H 1.239169670 0.103227890 0.917567910 H13 H 0.823146880 0.457660290 0.672960460 H14 H 0.291787320 0.457484900 0.792397930 #END data_TH5_00101 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.1021 _cell_length_b 17.0375 _cell_length_c 13.4623 _cell_angle_alpha 78.0423 _cell_angle_beta 127.3996 _cell_angle_gamma 105.5581 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.419566740 0.281401520 0.557121960 C2 C 1.154286190 0.408282930 0.736917300 C3 C 0.135865130 0.291927830 0.313445310 C4 C 0.088559090 0.277868020 0.200662340 C5 C 0.833652570 0.296358260 0.624948540 C6 C 0.247249420 0.242425950 0.202281080 C7 C 0.995601360 0.443723810 0.735303130 C8 C 0.453414920 0.221009040 0.316684140 C9 C 0.446327940 0.196600650 0.624160140 C10 C 0.754424240 0.405044740 0.678032850 C11 C 0.713260470 0.215808950 0.560119070 C12 C 0.498740030 0.235101870 0.427559740 C13 C 0.377159820 0.077406780 0.737537140 C14 C 0.339760220 0.270606480 0.425938040 C15 C 0.332678950 0.155231610 0.679555940 C16 C 0.674678950 0.331864040 0.623328610 C17 C 1.071968940 0.334123510 0.681265550 C18 C 0.650241410 0.084313920 0.682808330 C19 C 0.605312130 0.161095280 0.625786320 C20 C 0.535862030 0.041966670 0.739164130 C21 C 0.471971980 -0.082556400 0.856092070 C22 C 0.298127200 -0.043732030 0.854313730 C23 C 1.318692340 0.560743780 0.850667910 C24 C 1.492522560 0.521923000 0.852426140 C25 C -0.004218650 0.248274990 -0.029852760 C26 C -0.178047570 0.287106440 -0.031625840 N1 N -0.114288030 0.298212270 0.084727260 N2 N 0.193117750 0.229557610 0.087862180 N3 N 0.267359280 0.033089970 0.794739330 N4 N 0.574796840 -0.035561420 0.797895110 N5 N 1.085251490 0.517538150 0.791793340 N6 N 1.392650340 0.448881000 0.794930060 O1 O 0.196210600 -0.078278220 0.901827920 O2 O 0.514853540 -0.149453050 0.905068070 O3 O 1.382824160 0.624530430 0.897616530 O4 O 1.701468910 0.553371760 0.900825680 O5 O -0.038732980 0.235233960 -0.124997370 O6 O -0.357372340 0.306425070 -0.128247720 H1 H 0.296178710 0.308961150 0.555866300 H2 H 0.011861170 0.319394890 0.311155370 H3 H 0.575102400 0.193608290 0.316899180 H4 H 0.633060130 0.432996950 0.677295380 H5 H 0.836663300 0.188254000 0.561380590 H6 H 0.209506850 0.182117590 0.678818470 H7 H 1.196290230 0.307202120 0.683036160 H8 H 0.772778390 0.056331490 0.684591260 H9 H 0.972784550 0.543869780 0.791373570 H10 H 1.509361160 0.424028870 0.796832420 H11 H 0.688932540 -0.061945600 0.799816290 H12 H 0.152309770 0.057895300 0.794324090 H13 H -0.230529870 0.323865850 0.082064990 H14 H 0.306049530 0.204014890 0.087536180 #END data_TH5_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 11.9986 _cell_length_b 27.623 _cell_length_c 22.7009 _cell_angle_alpha 90.0 _cell_angle_beta 138.0424 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.046738680 0.348483810 0.123326640 C2 C -0.456182770 0.376594990 -0.131022360 C3 C 0.256052020 0.316460560 0.127136980 C4 C 0.337846140 0.324331180 0.105593440 C5 C -0.165511760 0.397189290 -0.009756730 C6 C 0.308330660 0.366920810 0.062074560 C7 C -0.426670280 0.334006540 -0.087503200 C8 C 0.196986630 0.401683530 0.040051350 C9 C 0.092226550 0.394202880 0.175571190 C10 C -0.265317590 0.323053320 -0.004555000 C11 C -0.007888500 0.427305130 0.042784670 C12 C 0.116783190 0.393624490 0.061556250 C13 C 0.191276350 0.441463060 0.296331680 C14 C 0.146354640 0.350958320 0.105155400 C15 C 0.156094170 0.396335220 0.257202040 C16 C -0.135944750 0.354523290 0.033840350 C17 C -0.324375840 0.408277260 -0.091640170 C18 C 0.097016680 0.481558600 0.170116660 C19 C 0.062652170 0.436869840 0.131972500 C20 C 0.161750520 0.484052840 0.252810830 C21 C 0.262483710 0.534759840 0.375253860 C22 C 0.294822320 0.488104610 0.422927650 C23 C -0.724915350 0.310790300 -0.210456600 C24 C -0.757243000 0.357442740 -0.258134490 C25 C 0.504296550 0.341460610 0.060465700 C26 C 0.536619350 0.294803540 0.108132730 N1 N 0.449578910 0.290739390 0.126220390 N2 N 0.392401850 0.373240700 0.041917070 N3 N 0.255765830 0.445649280 0.378484990 N4 N 0.198563650 0.528152200 0.294176830 N5 N -0.561467470 0.303541270 -0.129131900 N6 N -0.618639960 0.386042810 -0.213430880 O1 O 0.350463170 0.488769130 0.494201800 O2 O 0.291210620 0.574292580 0.406817420 O3 O -0.835183240 0.282612740 -0.242217560 O4 O -0.894439440 0.368129660 -0.329621710 O5 O 0.572294590 0.349538040 0.040780130 O6 O 0.631533760 0.264006930 0.128152290 H1 H 0.069684840 0.315367410 0.157164680 H2 H 0.279785700 0.283369670 0.160829910 H3 H 0.175018410 0.434529080 0.006363720 H4 H -0.243809910 0.289989490 0.028573510 H5 H -0.030847890 0.460420810 0.008941530 H6 H 0.179406480 0.363583410 0.291448100 H7 H -0.348563100 0.441151910 -0.125886290 H8 H 0.074613960 0.514745160 0.136982040 H9 H -0.542080240 0.272651680 -0.098505970 H10 H -0.641872810 0.416660830 -0.245660840 H11 H 0.177906530 0.559220700 0.263551720 H12 H 0.277732200 0.415206870 0.410710460 H13 H 0.472143100 0.259804010 0.157637880 H14 H 0.372354200 0.403818250 0.010491100 #END data_TH5_00103 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 52.3314 _cell_length_b 14.5865 _cell_length_c 19.2943 _cell_angle_alpha 90.0 _cell_angle_beta 24.967 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.282461480 0.820356620 0.221567700 C2 C 0.095417310 0.847687520 0.622249460 C3 C 0.308717850 0.698085520 0.250544540 C4 C 0.308061620 0.605592970 0.271761240 C5 C 0.191732600 0.770841090 0.382419160 C6 C 0.283988560 0.539369060 0.286090700 C7 C 0.119490180 0.913913050 0.607918070 C8 C 0.260544940 0.565568740 0.279223560 C9 C 0.315397460 0.816208660 0.070976400 C10 C 0.180115610 0.908342060 0.479810360 C11 C 0.237908360 0.697795590 0.248088970 C12 C 0.261368510 0.657004710 0.258262790 C13 C 0.389089260 0.857097700 -0.196648490 C14 C 0.285486220 0.723348090 0.243904090 C15 C 0.363969550 0.869594170 -0.068868010 C16 C 0.215848720 0.837184960 0.368063830 C17 C 0.131943820 0.775819900 0.508486980 C18 C 0.315795310 0.737086160 -0.040189410 C19 C 0.291279670 0.749867400 0.085333380 C20 C 0.365013990 0.790878750 -0.182315610 C21 C 0.439850390 0.829919040 -0.457510260 C22 C 0.466222430 0.902461340 -0.473208790 C23 C 0.021340100 0.996236290 0.854439710 C24 C -0.005032730 0.923683090 0.870148410 C25 C 0.306115570 0.414893890 0.315525640 C26 C 0.332482250 0.487440770 0.299841390 N1 N 0.330888560 0.576451100 0.279300890 N2 N 0.284254920 0.448166300 0.307062030 N3 N 0.438057410 0.909061750 -0.340198030 N4 N 0.391418350 0.780787940 -0.312430030 N5 N 0.081515220 0.984202540 0.723829000 N6 N 0.034884300 0.855919660 0.751582530 O1 O 0.508582230 0.950107400 -0.593661790 O2 O 0.460246170 0.817118400 -0.564896180 O3 O -0.008673680 1.059152710 0.949958330 O4 O -0.057020260 0.926146890 0.978765590 O5 O 0.304727300 0.334584080 0.333977660 O6 O 0.353055420 0.467573690 0.305243190 H1 H 0.301178960 0.871852200 0.210427280 H2 H 0.327458700 0.748807720 0.239574880 H3 H 0.242012840 0.513762370 0.290447750 H4 H 0.198306290 0.959960110 0.469824590 H5 H 0.219186680 0.646303850 0.259239360 H6 H 0.382945820 0.921043500 -0.081195340 H7 H 0.112865420 0.724910070 0.520682240 H8 H 0.297497030 0.686014800 -0.030324820 H9 H 0.098262440 1.032536830 0.715062350 H10 H 0.016863010 0.808601770 0.763520390 H11 H 0.374523350 0.733237350 -0.303857470 H12 H 0.455928580 0.957156840 -0.352316820 H13 H 0.348413800 0.623495050 0.269162850 H14 H 0.267019010 0.399563370 0.317600450 #END data_TH5_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 21.4041 _cell_length_b 14.2804 _cell_length_c 10.7136 _cell_angle_alpha 90.0 _cell_angle_beta 55.4797 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.733888550 0.693228510 0.710701400 C2 C 0.778582720 0.432004420 0.473475360 C3 C 0.607030290 0.707865900 0.976936130 C4 C 0.560778500 0.674130810 1.125673460 C5 C 0.772091280 0.528631200 0.664418680 C6 C 0.584902220 0.598413900 1.171556400 C7 C 0.754461870 0.507720950 0.427588250 C8 C 0.655301700 0.556351230 1.068748930 C9 C 0.808032880 0.712847430 0.695880890 C10 C 0.739102000 0.594376690 0.500881680 C11 C 0.778535070 0.553097210 0.795615930 C12 C 0.700593740 0.590085350 0.922164690 C13 C 0.917235290 0.801191810 0.637300550 C14 C 0.676427060 0.665940340 0.876199750 C15 C 0.850106810 0.794508460 0.643898170 C16 C 0.747925050 0.604484130 0.618451350 C17 C 0.787371650 0.442861380 0.592703560 C18 C 0.898384320 0.642994500 0.735694410 C19 C 0.832202140 0.636992560 0.741841330 C20 C 0.941362220 0.725473340 0.683172940 C21 C 1.055048370 0.812995520 0.624954240 C22 C 1.028619760 0.895940640 0.574697860 C23 C 0.760040500 0.411668960 0.228596600 C24 C 0.786457570 0.328720820 0.278873940 C25 C 0.466813000 0.603294830 1.430842940 C26 C 0.440383830 0.686235060 1.380576220 N1 N 0.490332900 0.713825180 1.231695660 N2 N 0.537062780 0.567150340 1.320577130 N3 N 0.961749980 0.881873800 0.585835020 N4 N 1.008488900 0.735194180 0.674691380 N5 N 0.746489210 0.493761210 0.308484900 N6 N 0.793220900 0.347090570 0.397365210 O1 O 1.064080780 0.968122290 0.528813350 O2 O 1.112519830 0.816080980 0.620964130 O3 O 0.751824090 0.405071990 0.126378780 O4 O 0.800240920 0.253014560 0.218556420 O5 O 0.428577050 0.572235080 1.557928960 O6 O 0.380125300 0.724269770 1.465778730 H1 H 0.715131750 0.752102930 0.675020210 H2 H 0.587824660 0.766518720 0.942567360 H3 H 0.673442330 0.497775180 1.105415620 H4 H 0.720457220 0.652543450 0.464483770 H5 H 0.797292720 0.494218690 0.831287810 H6 H 0.831932540 0.853529960 0.608117950 H7 H 0.806077260 0.383803660 0.627340980 H8 H 0.917564330 0.584786370 0.770932700 H9 H 0.729117090 0.547800280 0.274080450 H10 H 0.810680180 0.291772840 0.429243120 H11 H 1.026633660 0.681103070 0.707435740 H12 H 0.945053700 0.937136020 0.552309720 H13 H 0.472140600 0.768548230 1.200209000 H14 H 0.553714470 0.512525490 1.355364310 #END data_TH5_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 10.5282 _cell_length_b 13.7338 _cell_length_c 19.2354 _cell_angle_alpha 90.0 _cell_angle_beta 112.9511 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.222217220 0.212159980 0.608241650 C2 C 0.354216050 0.074172720 0.826050260 C3 C 0.103263600 0.381460000 0.593008260 C4 C 0.112798190 0.478742350 0.616470470 C5 C 0.380207380 0.192014770 0.740014950 C6 C 0.234205570 0.512959200 0.673527630 C7 C 0.232812400 0.039953220 0.768993400 C8 C 0.346203340 0.449928920 0.707183720 C9 C 0.348377620 0.202571390 0.587994440 C10 C 0.185092630 0.082231010 0.697026600 C11 C 0.446908090 0.275484590 0.713838920 C12 C 0.335915370 0.354023350 0.683689610 C13 C 0.475983110 0.161389800 0.512089970 C14 C 0.214289530 0.319745190 0.626528240 C15 C 0.350927950 0.165046800 0.521831610 C16 C 0.258582500 0.157735170 0.682855350 C17 C 0.428034120 0.150705800 0.811202280 C18 C 0.593870500 0.233505060 0.636006840 C19 C 0.470006100 0.236846680 0.645155730 C20 C 0.597392230 0.195599990 0.569148640 C21 C 0.734602300 0.154763210 0.493576040 C22 C 0.601604660 0.117284180 0.431071830 C23 C 0.200355470 -0.083132780 0.855002210 C24 C 0.333343420 -0.045640200 0.917508670 C25 C 0.135257080 0.678443950 0.665846390 C26 C 0.002255990 0.640958500 0.603346630 N1 N 0.003959940 0.543980710 0.584572580 N2 N 0.239140990 0.610263450 0.695100820 N3 N 0.484277780 0.124289510 0.446520150 N4 N 0.719466460 0.190556440 0.557052790 N5 N 0.162693830 -0.036314020 0.786272610 N6 N 0.397875160 0.029967770 0.896797410 O1 O 0.600469850 0.084131650 0.372706780 O2 O 0.844263750 0.152850730 0.487278210 O3 O 0.133957760 -0.148908150 0.865600280 O4 O 0.377732440 -0.080171150 0.980184990 O5 O 0.147397210 0.761708690 0.687600620 O6 O -0.096417220 0.692990160 0.573035360 H1 H 0.127815020 0.185551440 0.563876450 H2 H 0.008815480 0.355705040 0.548791780 H3 H 0.439716260 0.477148350 0.751306450 H4 H 0.090990660 0.055200700 0.653255530 H5 H 0.541309700 0.302087350 0.758207800 H6 H 0.257530820 0.138374580 0.477312220 H7 H 0.521898450 0.176649630 0.855766610 H8 H 0.688441730 0.259796470 0.679827500 H9 H 0.074855980 -0.061807650 0.745638410 H10 H 0.485371670 0.053902140 0.938570050 H11 H 0.807984200 0.214991940 0.597751730 H12 H 0.397450990 0.099305260 0.404815150 H13 H -0.084393100 0.520321580 0.543310890 H14 H 0.326136980 0.636026510 0.736238340 #END data_TH5_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 12.1036 _cell_length_b 11.933 _cell_length_c 27.0078 _cell_angle_alpha 90.0 _cell_angle_beta 53.5944 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.585931160 0.860818230 0.540140820 C2 C 0.790658980 1.008231550 0.611049000 C3 C 0.698424230 0.684992760 0.470147700 C4 C 0.743448670 0.574269480 0.464069850 C5 C 0.648997090 0.866968760 0.610964430 C6 C 0.729514280 0.520634880 0.513680350 C7 C 0.804589990 1.061868640 0.561440420 C8 C 0.670544950 0.577668460 0.569419730 C9 C 0.436745870 0.852789210 0.597007970 C10 C 0.740142050 1.017509640 0.536542710 C11 C 0.560143200 0.761557000 0.631955990 C12 C 0.626387030 0.686935400 0.575022150 C13 C 0.191979650 0.877938830 0.658232330 C14 C 0.640344080 0.740666160 0.525322370 C15 C 0.322368610 0.892075580 0.602551950 C16 C 0.662955820 0.920701070 0.561265220 C17 C 0.712262500 0.910178450 0.635814900 C18 C 0.294484650 0.784762970 0.701826340 C19 C 0.422785830 0.799061350 0.646709210 C20 C 0.178044990 0.824311600 0.707844270 C21 C -0.074904200 0.847713310 0.773271550 C22 C -0.059638890 0.906463250 0.718924510 C23 C 0.951239940 1.210004600 0.559214650 C24 C 0.935989350 1.151240790 0.613555990 C25 C 0.835178120 0.346618040 0.452858260 C26 C 0.850452640 0.405375930 0.398510310 N1 N 0.802712040 0.514356940 0.409482540 N2 N 0.775721880 0.410459620 0.505584110 N3 N 0.073375520 0.915949820 0.666264250 N4 N 0.046382770 0.812069570 0.762370810 N5 N 0.883539870 1.159199730 0.538261470 N6 N 0.856543810 1.055303310 0.634363290 O1 O -0.157453550 0.941659950 0.722325720 O2 O -0.185437980 0.833947370 0.821945840 O3 O 1.017857680 1.294601170 0.536641690 O4 O 0.989915000 1.186871580 0.636251370 O5 O 0.872755490 0.251355150 0.449400310 O6 O 0.900768660 0.359070320 0.349771010 H1 H 0.596766380 0.902525720 0.501565690 H2 H 0.709681490 0.725744730 0.431462460 H3 H 0.660236000 0.535383890 0.607540620 H4 H 0.751582770 1.059679290 0.498139280 H5 H 0.549313420 0.719856310 0.670531440 H6 H 0.332028820 0.933705020 0.564428480 H7 H 0.702126080 0.869310920 0.674219970 H8 H 0.282571480 0.743367080 0.740513340 H9 H 0.894532060 1.198870230 0.502439980 H10 H 0.847423760 1.017501580 0.670187040 H11 H 0.034696840 0.773505690 0.798601910 H12 H 0.081817070 0.954850380 0.630844780 H13 H 0.813477130 0.551991240 0.373247950 H14 H 0.766348200 0.370625880 0.541001890 #END data_TH5_00107 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.3508 _cell_length_b 17.5644 _cell_length_c 18.8372 _cell_angle_alpha 90.0 _cell_angle_beta 151.3961 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.602586390 0.941228450 0.838788460 C2 C 0.561173150 1.069285150 0.613113440 C3 C 0.711865890 1.012855720 1.034174620 C4 C 0.687789980 1.072540110 1.064160730 C5 C 0.461179370 1.032662030 0.652727450 C6 C 0.547642230 1.121590350 0.949990620 C7 C 0.701316780 1.020233570 0.727278630 C8 C 0.431427210 1.111008920 0.805716480 C9 C 0.431163840 0.899798540 0.712413730 C10 C 0.721111280 0.977193750 0.804453060 C11 C 0.343212870 1.032006680 0.627491140 C12 C 0.456154730 1.051961180 0.777092710 C13 C 0.239813190 0.793495970 0.579190730 C14 C 0.596553910 1.002821340 0.891468600 C15 C 0.406381970 0.822570420 0.703460370 C16 C 0.601578410 0.983523120 0.767101490 C17 C 0.440669080 1.075349260 0.575995750 C18 C 0.125941990 0.920718710 0.474994790 C19 C 0.290761860 0.948936760 0.598033950 C20 C 0.099665410 0.842544690 0.465015690 C21 C -0.104130900 0.735268920 0.322359080 C22 C 0.049395150 0.681537780 0.447430480 C23 C 0.810927630 1.055675690 0.691766170 C24 C 0.657412130 1.109415830 0.566710040 C25 C 0.635156260 1.195764510 1.122664160 C26 C 0.788690310 1.142035450 1.247735480 N1 N 0.800179770 1.085184040 1.206004850 N2 N 0.528696890 1.180201990 0.984843260 N3 N 0.207717060 0.716141780 0.564631050 N4 N -0.063770160 0.811156310 0.343454200 N5 N 0.818043190 1.015997230 0.760466800 N6 N 0.546558610 1.111011540 0.539305060 O1 O 0.031956570 0.613892220 0.442870070 O2 O -0.249472730 0.712389240 0.213613720 O3 O 0.917362640 1.048883660 0.726933950 O4 O 0.635960290 1.147403140 0.497702550 O5 O 0.610123330 1.247820370 1.144121250 O6 O 0.891582090 1.149332380 1.373397300 H1 H 0.711561270 0.903088040 0.927561930 H2 H 0.820772460 0.975204850 1.123348650 H3 H 0.323361030 1.149300980 0.718133640 H4 H 0.830061600 0.939393200 0.892650270 H5 H 0.234241720 1.070148280 0.538715100 H6 H 0.513991540 0.784111700 0.791231620 H7 H 0.332638130 1.113487200 0.487431340 H8 H 0.016572110 0.958198260 0.385996970 H9 H 0.919902600 0.980815300 0.842642330 H10 H 0.446018940 1.146677700 0.456602820 H11 H -0.166243560 0.845871560 0.260125350 H12 H 0.307655380 0.680016430 0.646193210 H13 H 0.902004760 1.050232270 1.289600580 H14 H 0.428101570 1.216086690 0.903545290 #END data_TH5_00108 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.3964 _cell_length_b 13.9281 _cell_length_c 20.9389 _cell_angle_alpha 90.0 _cell_angle_beta 115.5457 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.457100600 0.989971870 0.839336150 C2 C 0.224852060 1.053200480 0.617327010 C3 C 0.381288100 0.838458580 0.887448820 C4 C 0.362858320 0.738629850 0.884327730 C5 C 0.399819690 0.964299320 0.714426050 C6 C 0.394509620 0.684173480 0.836617380 C7 C 0.193203690 1.107659120 0.665036510 C8 C 0.444619430 0.729489110 0.791976860 C9 C 0.612707770 0.999112980 0.851836230 C10 C 0.265569460 1.090114140 0.737899440 C11 C 0.515677250 0.889189370 0.751037020 C12 C 0.462496130 0.828049620 0.795401580 C13 C 0.855608830 1.054184870 0.907733650 C14 C 0.430790370 0.882604180 0.843199180 C15 C 0.717301350 1.053645030 0.903406740 C16 C 0.368111930 1.018854700 0.762221830 C17 C 0.328902730 0.981138920 0.642428320 C18 C 0.780634740 0.944685640 0.807932940 C19 C 0.644415960 0.944561050 0.804038070 C20 C 0.887258750 0.999734330 0.860020660 C21 C 1.139117080 1.053943080 0.915409760 C22 C 1.104444680 1.113594030 0.967675670 C23 C 0.011390740 1.201860420 0.567182150 C24 C 0.046051370 1.142196360 0.514917020 C25 C 0.325926960 0.533222580 0.876764020 C26 C 0.291243380 0.592878530 0.929024910 N1 N 0.313266600 0.690563580 0.927727460 N2 N 0.374576730 0.585073970 0.835305380 N3 N 0.964950300 1.107880230 0.958691130 N4 N 1.026259330 1.002404110 0.866262030 N5 N 0.088932020 1.178603680 0.637725280 N6 N 0.150247810 1.073115960 0.545306070 O1 O 1.193374740 1.161902180 1.013256920 O2 O 1.256938380 1.052542150 0.917455850 O3 O -0.077484040 1.264545840 0.547608920 O4 O -0.013958730 1.155165810 0.451799960 O5 O 0.311394070 0.447118440 0.872497020 O6 O 0.247800360 0.556477140 0.968293320 H1 H 0.432488600 1.032317690 0.876433160 H2 H 0.356478220 0.879950760 0.924572750 H3 H 0.468804930 0.686671170 0.755232710 H4 H 0.240260530 1.132678430 0.774384260 H5 H 0.540282230 0.846848020 0.713935720 H6 H 0.693918920 1.096049560 0.940599390 H7 H 0.352600420 0.939394190 0.605048220 H8 H 0.806252470 0.902789740 0.771254550 H9 H 0.064924680 1.218521090 0.671535520 H10 H 0.171942520 1.034374710 0.510210960 H11 H 1.050726670 0.963445250 0.832179910 H12 H 0.943701830 1.147571820 0.993513620 H13 H 0.289939050 0.728935850 0.962445880 H14 H 0.396977250 0.544794650 0.801123710 #END data_TH5_00109 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 18.3555 _cell_length_b 14.5361 _cell_length_c 18.747 _cell_angle_alpha 90.0 _cell_angle_beta 142.7997 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.071549970 0.972046120 0.199443600 C2 C 0.233893900 0.840881050 0.143958620 C3 C 0.073944150 0.882598160 0.321572320 C4 C 0.142595420 0.840868510 0.428854600 C5 C 0.244977620 0.923608760 0.263533910 C6 C 0.268694530 0.840872260 0.522825800 C7 C 0.107795850 0.840879710 0.049986290 C8 C 0.326273920 0.882603040 0.509611800 C9 C 0.125066780 1.068914230 0.239314710 C10 C 0.050209510 0.882590790 0.063201070 C11 C 0.304923800 0.972052730 0.373356750 C12 C 0.257829420 0.923628020 0.403425140 C13 C 0.125166530 1.234396160 0.239354800 C14 C 0.131502430 0.923625890 0.309284880 C15 C 0.062059570 1.150951450 0.192345240 C16 C 0.118651720 0.923605590 0.169392840 C17 C 0.302543260 0.882595130 0.251247350 C18 C 0.314385680 1.150960560 0.380374920 C19 C 0.251393860 1.068918600 0.333453100 C20 C 0.251264540 1.234400730 0.333320090 C21 C 0.257269790 1.404973300 0.337768230 C22 C 0.119134540 1.404968270 0.234830470 C23 C 0.090468380 0.755623010 -0.077677060 C24 C 0.228606130 0.755617000 0.025270900 C25 C 0.286029150 0.755543530 0.650461760 C26 C 0.147891970 0.755533060 0.547516600 N1 N 0.089122210 0.798546830 0.445906920 N2 N 0.333393050 0.798552350 0.627941440 N3 N 0.066073010 1.318998830 0.195302290 N4 N 0.310343720 1.319007460 0.377324370 N5 N 0.043102220 0.798582030 -0.055137760 N6 N 0.287370350 0.798591680 0.126895400 O1 O 0.061588360 1.475399460 0.191933070 O2 O 0.314806000 1.475408220 0.380642580 O3 O 0.028255400 0.720432060 -0.171427850 O4 O 0.281479940 0.720411300 0.017293980 O5 O 0.348244320 0.720291540 0.744185140 O6 O 0.095019500 0.720264090 0.555468510 H1 H -0.026501320 0.972043270 0.126372140 H2 H -0.023619200 0.882216950 0.249379910 H3 H 0.423938440 0.882222960 0.582905180 H4 H -0.047455070 0.882205810 -0.010093330 H5 H 0.402974580 0.972052500 0.446422560 H6 H -0.035554300 1.151709740 0.119605490 H7 H 0.400106770 0.882218510 0.323440110 H8 H 0.411999300 1.151725680 0.453113050 H9 H -0.048030530 0.798037360 -0.123790990 H10 H 0.378357940 0.798043180 0.193967530 H11 H 0.401403660 1.320107850 0.445183420 H12 H -0.024987210 1.320092240 0.127440640 H13 H -0.001865600 0.797983260 0.378833520 H14 H 0.424525840 0.798003000 0.696592440 #END data_TH5_00110 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 14.4067 _cell_length_b 23.9722 _cell_length_c 35.029 _cell_angle_alpha 149.1379 _cell_angle_beta 13.3034 _cell_angle_gamma 144.4024 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.957060690 0.762445310 0.264390860 C2 C 1.945884070 0.885021780 -0.004790020 C3 C 0.806931990 0.572976050 0.236385430 C4 C 0.697530860 0.509962440 0.273442030 C5 C 1.255888560 0.850303940 0.249255470 C6 C 0.623873750 0.557313070 0.367074270 C7 C 2.019539670 0.837675400 -0.098419370 C8 C 0.659553060 0.667725430 0.423742310 C9 C 0.606228250 0.862874500 0.464151710 C10 C 1.708526160 0.796446030 -0.017232260 C11 C 0.820746920 0.850078630 0.437676160 C12 C 0.767685810 0.729323280 0.386598190 C13 C 0.060288920 1.000165310 0.737585220 C14 C 0.841467890 0.681887690 0.292800180 C15 C 0.372401060 0.907258120 0.552888870 C16 C 1.329679420 0.802869470 0.155454950 C17 C 1.561132540 0.891192760 0.170130450 C18 C 0.225036420 1.002016460 0.740243080 C19 C 0.532445910 0.910313830 0.557951570 C20 C -0.013351570 1.047521100 0.831213010 C21 C -0.579562890 1.191243620 1.117448540 C22 C -0.498883030 1.139369790 1.014880500 C23 C 2.734195680 0.871268510 -0.364646870 C24 C 2.653520160 0.923126100 -0.262087050 C25 C 0.472180610 0.382302030 0.351450470 C26 C 0.552901460 0.330428700 0.248866180 N1 N 0.658532440 0.399850370 0.219609650 N2 N 0.515855450 0.491573690 0.400984690 N3 N -0.184290190 1.048145360 0.833467010 N4 N -0.326931820 1.139883110 1.014834970 N5 N 2.406795200 0.833262000 -0.272134850 N6 N 2.264103750 0.924987070 -0.090754370 O1 O -0.697614490 1.176177670 1.088500420 O2 O -0.845555620 1.271255550 1.276531130 O3 O 3.061424290 0.864483210 -0.515440850 O4 O 2.913550150 0.959532280 -0.327446780 O5 O 0.377484230 0.330703790 0.385838700 O6 O 0.525497820 0.235609430 0.197770020 H1 H 1.014341520 0.725628700 0.191583140 H2 H 0.863275230 0.535531230 0.163820240 H3 H 0.601879990 0.703586740 0.496130430 H4 H 1.768727210 0.759951260 -0.090885340 H5 H 0.763495880 0.886897570 0.510473290 H6 H 0.426894020 0.871231360 0.481668970 H7 H 1.507288790 0.928009020 0.241443980 H8 H 0.165522550 1.039307770 0.813978170 H9 H 2.464543630 0.799306040 -0.341424030 H10 H 2.215479550 0.959404210 -0.024823160 H11 H -0.383742330 1.174986960 1.084262740 H12 H -0.134709170 1.014862830 0.767661070 H13 H 0.710830090 0.364512070 0.151839940 H14 H 0.461725020 0.524624660 0.468464260 #END data_TH5_00111 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 17.7073 _cell_length_b 17.7073 _cell_length_c 17.7073 _cell_angle_alpha 110.7948 _cell_angle_beta 110.7948 _cell_angle_gamma 110.7948 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.991199230 0.274574080 0.487502760 C2 C 0.939227880 0.278181980 0.232507180 C3 C 0.900228370 0.107326650 0.463393270 C4 C 0.882417670 0.014345690 0.428789740 C5 C 1.013387770 0.250734720 0.354116380 C6 C 0.928406220 -0.013609180 0.385202050 C7 C 0.893242110 0.306140050 0.276095770 C8 C 0.992251030 0.051386450 0.376169640 C9 C 1.101499520 0.338365710 0.555041830 C10 C 0.907594890 0.306304540 0.359251460 C11 C 1.076310770 0.222838040 0.406833490 C12 C 1.009414020 0.143013450 0.410515230 C13 C 1.256625490 0.467603190 0.701982440 C14 C 0.963343850 0.171019490 0.454183480 C15 C 1.155407600 0.416414060 0.649685930 C16 C 0.967317130 0.278741010 0.397782570 C17 C 0.999618250 0.250359970 0.272027790 C18 C 1.247433340 0.360483670 0.562464030 C19 C 1.147571950 0.310362940 0.511374620 C20 C 1.302614730 0.439653290 0.658393500 C21 C 1.464664690 0.571551170 0.807817820 C22 C 1.414285480 0.602171230 0.855566490 C23 C 0.814663930 0.335761520 0.152795220 C24 C 0.865033150 0.305125580 0.105039740 C25 C 0.847118930 -0.176423480 0.356960530 C26 C 0.796734340 -0.145802450 0.404702270 N1 N 0.819464650 -0.052648250 0.436241100 N2 N 0.908548990 -0.106801740 0.351804250 N3 N 1.314365050 0.546786960 0.797552610 N4 N 1.403453080 0.492645880 0.713112810 N5 N 0.833799530 0.333259680 0.234323770 N6 N 0.922886690 0.279109490 0.149891830 O1 O 1.459307900 0.669943220 0.938014750 O2 O 1.551657410 0.613802450 0.850491550 O3 O 0.762151990 0.360214910 0.120923990 O4 O 0.854475860 0.304043790 0.033375520 O5 O 0.833615500 -0.255865930 0.326245760 O6 O 0.741245970 -0.199736740 0.413754000 H1 H 0.955439960 0.296312680 0.521394510 H2 H 0.864258120 0.128246730 0.497020840 H3 H 1.027476400 0.029023950 0.342309560 H4 H 0.871652560 0.328070370 0.392431530 H5 H 1.112067310 0.201101400 0.372936740 H6 H 1.120520800 0.438645480 0.684105230 H7 H 1.034878300 0.228847840 0.237727120 H8 H 1.283747860 0.339443180 0.529397320 H9 H 0.800104610 0.353634890 0.264998320 H10 H 0.955602260 0.259098280 0.117608950 H11 H 1.437691520 0.473316350 0.682611700 H12 H 1.282182660 0.567831720 0.830001390 H13 H 0.785706870 -0.033504570 0.467535740 H14 H 0.941218760 -0.128029510 0.320156880 #END data_TH5_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 22.3396 _cell_length_b 11.3163 _cell_length_c 26.4823 _cell_angle_alpha 90.0 _cell_angle_beta 106.6731 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.490434060 1.242188010 0.160475500 C2 C 0.490317090 1.205253090 -0.001354720 C3 C 0.579700590 1.138290340 0.231926680 C4 C 0.644042930 1.126734320 0.255971900 C5 C 0.528555670 1.290571390 0.085142490 C6 C 0.686442940 1.195661870 0.238656800 C7 C 0.447915740 1.136328860 0.015959210 C8 C 0.664545090 1.276214590 0.197277440 C9 C 0.480725300 1.374811550 0.165779140 C10 C 0.445955070 1.144815590 0.068248700 C11 C 0.568904080 1.369753130 0.128429420 C12 C 0.600965760 1.287055320 0.173764780 C13 C 0.433423170 1.551460400 0.187368560 C14 C 0.558489050 1.218004880 0.191111910 C15 C 0.436073280 1.427918970 0.185141890 C16 C 0.486078790 1.221520590 0.102488200 C17 C 0.530803060 1.282741140 0.033601490 C18 C 0.520911640 1.565846290 0.150488790 C19 C 0.523200380 1.443864560 0.148430950 C20 C 0.475819910 1.620388610 0.170050210 C21 C 0.429051640 1.805697130 0.191498990 C22 C 0.382606380 1.730189250 0.210468720 C23 C 0.406505830 1.045177460 -0.072393700 C24 C 0.452959460 1.120674250 -0.091359460 C25 C 0.776615230 1.104782150 0.304692190 C26 C 0.730167760 1.029267900 0.323657350 N1 N 0.667897150 1.047732340 0.297250020 N2 N 0.750032000 1.181252350 0.263707960 N3 N 0.389353770 1.609444620 0.206529460 N4 N 0.471481240 1.742968880 0.172979280 N5 N 0.408517510 1.060443650 -0.020159690 N6 N 0.490650620 1.193966510 -0.053700370 O1 O 0.343110510 1.773896190 0.227566460 O2 O 0.428256830 1.912309180 0.192801620 O3 O 0.370886640 0.977460060 -0.101318250 O4 O 0.456047480 1.115844720 -0.136082930 O5 O 0.832362400 1.097331000 0.324390070 O6 O 0.747218070 0.958894270 0.359152220 H1 H 0.457463910 1.188592050 0.173937880 H2 H 0.547272020 1.084515520 0.245630120 H3 H 0.697761270 1.329149170 0.184171950 H4 H 0.412957120 1.091064640 0.081253530 H5 H 0.601872200 1.423345960 0.114963060 H6 H 0.403035560 1.375373850 0.198647660 H7 H 0.563448500 1.335707310 0.019799160 H8 H 0.553512930 1.620017070 0.137181150 H9 H 0.377643240 1.010110810 -0.008229720 H10 H 0.521019020 1.243172820 -0.066774860 H11 H 0.501785500 1.793914920 0.160618740 H12 H 0.358420880 1.560839700 0.219175090 H13 H 0.637846110 0.997339270 0.310178450 H14 H 0.781217950 1.230417940 0.251633460 #END data_TH5_00113 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 16.1693 _cell_length_b 15.2933 _cell_length_c 14.0506 _cell_angle_alpha 43.5734 _cell_angle_beta 95.3291 _cell_angle_gamma 124.842 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.311096990 0.226774820 0.903436450 C2 C 0.065079130 -0.304246420 1.152157520 C3 C 0.249145080 0.234448450 1.060002400 C4 C 0.220379520 0.169886550 1.201956290 C5 C 0.220498300 -0.083764880 1.111097810 C6 C 0.220656890 0.042701500 1.330639710 C7 C 0.064804020 -0.177061290 1.023471560 C8 C 0.249696330 -0.020058840 1.317506180 C9 C 0.435731400 0.302942130 0.843929470 C10 C 0.143031180 -0.002169390 0.938299410 C11 C 0.311609470 -0.008610260 1.141593100 C12 C 0.277971360 0.044366910 1.176974830 C13 C 0.648442530 0.525157090 0.649066820 C14 C 0.277695920 0.171784780 1.048057270 C15 C 0.541046770 0.476708490 0.682976290 C16 C 0.220220790 0.043648720 0.982181930 C17 C 0.143583440 -0.256677250 1.195809420 C18 C 0.541600310 0.222202930 0.940468500 C19 C 0.436008860 0.175525070 0.972843740 C20 C 0.648718720 0.397968790 0.777746090 C21 C 0.867989770 0.621075080 0.582915880 C22 C 0.867686030 0.760401820 0.441951950 C23 C -0.095393270 -0.398361770 1.059747260 C24 C -0.095100060 -0.537696920 1.200730150 C25 C 0.161553230 0.034749310 1.495320970 C26 C 0.161239900 0.174064280 1.354359060 N1 N 0.190932330 0.228553780 1.220291670 N2 N 0.191467270 -0.017823250 1.469570610 N3 N 0.757064410 0.698423480 0.489085540 N4 N 0.757597910 0.452037390 0.738355670 N5 N -0.014787060 -0.230252390 0.984226860 N6 N -0.014246530 -0.476620430 1.233498450 O1 O 0.958094810 0.913067900 0.300245680 O2 O 0.958656620 0.657679340 0.558654390 O3 O -0.161646440 -0.434195170 1.018519850 O4 O -0.161119410 -0.689622640 1.276973300 O5 O 0.137239660 -0.024102810 1.619526110 O6 O 0.136653010 0.231265950 1.361131380 H1 H 0.310880540 0.325668440 0.803374790 H2 H 0.248670410 0.332899480 0.961093220 H3 H 0.249644470 -0.118524630 1.417830890 H4 H 0.142099120 0.095267400 0.838875560 H5 H 0.311819660 -0.107513180 1.241655710 H6 H 0.541812210 0.576189810 0.582466690 H7 H 0.143084040 -0.356146470 1.295611650 H8 H 0.542792540 0.124767220 1.039182590 H9 H -0.016010070 -0.139863660 0.891565320 H10 H -0.015078110 -0.569926100 1.326703070 H11 H 0.759209120 0.361667810 0.829988520 H12 H 0.758272270 0.791738490 0.394866970 H13 H 0.190333870 0.320364230 1.128396480 H14 H 0.191282930 -0.109684460 1.563520120 #END data_TH5_00114 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.8756 _cell_length_b 10.9502 _cell_length_c 28.168 _cell_angle_alpha 90.0 _cell_angle_beta 62.2261 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.820192450 0.686970230 0.684230160 C2 C 0.782539990 0.504827070 0.826346040 C3 C 1.046163830 0.696259860 0.602160090 C4 C 1.151481950 0.632030050 0.563926900 C5 C 0.806168750 0.504506490 0.736764680 C6 C 1.151327200 0.504012880 0.563998550 C7 C 0.782690020 0.632842970 0.826275610 C8 C 1.045856140 0.440091910 0.602304410 C9 C 0.711591490 0.632691530 0.676263480 C10 C 0.794683310 0.696817380 0.781069820 C11 C 0.819905430 0.450046540 0.684363540 C12 C 0.942311190 0.504203500 0.639896020 C13 C 0.526158110 0.632677750 0.662613790 C14 C 0.942465190 0.632452090 0.639823520 C15 C 0.619740290 0.696700650 0.669459530 C16 C 0.806322210 0.632753800 0.736693490 C17 C 0.794380220 0.440645770 0.781211330 C18 C 0.619420500 0.440535740 0.669608760 C19 C 0.711432990 0.504442680 0.676337220 C20 C 0.525997150 0.504661240 0.662689150 C21 C 0.334860910 0.498655630 0.648616820 C22 C 0.335034540 0.638892270 0.648536210 C23 C 0.758312300 0.639164950 0.918616050 C24 C 0.758159740 0.498926540 0.918691400 C25 C 1.366785910 0.497586810 0.485779400 C26 C 1.366959410 0.637824840 0.485703650 N1 N 1.258423470 0.691858180 0.525093620 N2 N 1.258125390 0.443871790 0.525232780 N3 N 0.431428480 0.692715110 0.655599760 N4 N 0.431114020 0.444727660 0.655747840 N5 N 0.770680440 0.692931470 0.872043040 N6 N 0.770378440 0.444947910 0.872181360 O1 O 0.256182140 0.697351140 0.642692680 O2 O 0.255877810 0.440282660 0.642830960 O3 O 0.748291090 0.697670430 0.956717040 O4 O 0.748027320 0.440595600 0.956852450 O5 O 1.455697420 0.439037580 0.453521300 O6 O 1.456020840 0.696113190 0.453385880 H1 H 0.820310640 0.786512740 0.684175900 H2 H 1.047243970 0.795357230 0.601754190 H3 H 1.046700560 0.340991720 0.602010850 H4 H 0.794695020 0.795917110 0.781427320 H5 H 0.819785180 0.350504040 0.684421970 H6 H 0.619011190 0.795800060 0.669338360 H7 H 0.794149360 0.341547850 0.781679670 H8 H 0.618441340 0.341437260 0.669605100 H9 H 0.770626590 0.785377770 0.872585820 H10 H 0.770117970 0.352504330 0.872823800 H11 H 0.429772130 0.352283210 0.655709130 H12 H 0.430310060 0.785160810 0.655458940 H13 H 1.259928700 0.784301270 0.524543910 H14 H 1.259402570 0.351424630 0.524782080 #END data_TH5_00115 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 21.2073 _cell_length_b 21.2073 _cell_length_c 10.8637 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.679944970 0.743697940 0.294902230 C2 C 0.847633220 0.678769220 0.478821990 C3 C 0.584417570 0.666806970 0.285206560 C4 C 0.539871170 0.630936920 0.349792870 C5 C 0.741857440 0.719716180 0.478939210 C6 C 0.539872130 0.630936780 0.478829300 C7 C 0.847633660 0.678771260 0.349786860 C8 C 0.584420610 0.666805040 0.543414070 C9 C 0.669759140 0.809307000 0.349672370 C10 C 0.794297540 0.699417380 0.285199270 C11 C 0.679947660 0.743697580 0.533712260 C12 C 0.628220160 0.702070200 0.478944300 C13 C 0.652371640 0.921392560 0.349787610 C14 C 0.628218360 0.702071350 0.349674630 C15 C 0.661137290 0.864874250 0.285203870 C16 C 0.741857170 0.719716840 0.349670830 C17 C 0.794297300 0.699414570 0.543410460 C18 C 0.661146040 0.864876130 0.543408330 C19 C 0.669762390 0.809307640 0.478942320 C20 C 0.652376940 0.921393660 0.478823370 C21 C 0.634447450 1.036926010 0.484981240 C22 C 0.634443930 1.036925140 0.343628060 C23 C 0.956671020 0.636577050 0.343626840 C24 C 0.956668460 0.636569300 0.484981760 C25 C 0.448817810 0.557597900 0.484989930 C26 C 0.448820030 0.557594160 0.343635370 N1 N 0.494706200 0.594562900 0.289331400 N2 N 0.494708490 0.594561480 0.539292190 N3 N 0.643479460 0.978697240 0.289324050 N4 N 0.643492190 0.978699590 0.539285950 N5 N 0.901714020 0.657836700 0.289325240 N6 N 0.901715290 0.657837970 0.539283190 O1 O 0.627041590 1.084631190 0.284746860 O2 O 0.627036920 1.084630720 0.543862060 O3 O 1.001697780 0.619165150 0.284743210 O4 O 1.001689970 0.619143700 0.543864770 O5 O 0.411230670 0.527302740 0.543874610 O6 O 0.411238860 0.527290790 0.284752230 H1 H 0.679945940 0.743698370 0.194567190 H2 H 0.584008900 0.666481270 0.185318790 H3 H 0.584015090 0.666476120 0.643301860 H4 H 0.794784440 0.699228250 0.185311490 H5 H 0.679951600 0.743695790 0.634047310 H6 H 0.661053160 0.865389410 0.185315910 H7 H 0.794785520 0.699226960 0.643298330 H8 H 0.661071110 0.865392970 0.643296280 H9 H 0.902415280 0.657569960 0.196144260 H10 H 0.902413500 0.657563920 0.632464150 H11 H 0.643377660 0.979442990 0.632467100 H12 H 0.643365160 0.979440020 0.196142990 H13 H 0.494126000 0.594083920 0.196150260 H14 H 0.494124350 0.594087560 0.632473350 #END data_TH5_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 11.5142 _cell_length_b 13.7264 _cell_length_c 33.3296 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.974460790 0.760866910 0.396591350 C2 C 1.139379380 1.017577870 0.444149580 C3 C 0.748616500 0.754127530 0.398377490 C4 C 0.643168350 0.796025790 0.386431030 C5 C 1.035145220 0.931326650 0.392669430 C6 C 0.642953260 0.880108020 0.362559200 C7 C 1.139598690 0.933495950 0.468020870 C8 C 0.748185750 0.922381480 0.350609940 C9 C 1.035666830 0.746250310 0.356340440 C10 C 1.087147270 0.847880920 0.454022870 C11 C 0.974063870 0.916479970 0.352411640 C12 C 0.851863560 0.880558400 0.362536290 C13 C 1.140406820 0.660391980 0.304870150 C14 C 0.852079010 0.796323050 0.386450610 C15 C 1.087697960 0.661638740 0.342760530 C16 C 1.035362300 0.847093310 0.416584200 C17 C 1.086710790 1.016136060 0.406253930 C18 C 1.087279820 0.829891270 0.294993860 C19 C 1.035455510 0.830485460 0.332425840 C20 C 1.140199380 0.744475340 0.280999350 C21 C 1.248139700 0.659907840 0.226826610 C22 C 1.248370600 0.567799120 0.252976660 C23 C 1.247074770 1.018461050 0.522199410 C24 C 1.246825200 1.110573400 0.496050550 C25 C 0.427602420 0.883753450 0.361431950 C26 C 0.427838250 0.791648980 0.387585320 N1 N 0.536460320 0.756442890 0.397621320 N2 N 0.536042910 0.919322420 0.351378990 N3 N 1.194053660 0.577057560 0.289751520 N4 N 1.193655570 0.739941010 0.243510870 N5 N 1.192992740 0.938235120 0.505515620 N6 N 1.192577010 1.101110400 0.459272370 O1 O 1.293046380 0.492855320 0.241971480 O2 O 1.292604750 0.661695480 0.194032880 O3 O 1.291565280 1.016827290 0.554990470 O4 O 1.291094900 1.185684130 0.507058220 O5 O 0.338587110 0.921985340 0.350551770 O6 O 0.339019420 0.753150900 0.398497920 H1 H 0.974630860 0.695487680 0.415153840 H2 H 0.747821460 0.689035520 0.416855730 H3 H 0.747056610 0.987469420 0.332131340 H4 H 1.087793770 0.783190730 0.472739610 H5 H 0.973899250 0.981862840 0.333851330 H6 H 1.088340760 0.596153310 0.361002320 H7 H 1.087026050 1.081621650 0.388011250 H8 H 1.087602840 0.894586050 0.276278720 H9 H 1.193845440 0.878086440 0.523093660 H10 H 1.193104470 1.162400590 0.442374770 H11 H 1.194195180 0.800089400 0.225931040 H12 H 1.194905300 0.515770760 0.306649720 H13 H 0.535230860 0.695730600 0.414865010 H14 H 0.534501240 0.980040320 0.334141620 #END data_TH5_00117 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.057 _cell_length_b 11.0042 _cell_length_c 22.8266 _cell_angle_alpha 90.0 _cell_angle_beta 100.1788 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.401502810 0.925740060 0.707818100 C2 C 0.379949590 0.955022000 0.891093120 C3 C 0.458444840 0.735022480 0.677353800 C4 C 0.460478350 0.608094350 0.673189800 C5 C 0.352331010 0.872722400 0.792353000 C6 C 0.414677440 0.537184740 0.691927080 C7 C 0.425748740 1.025934620 0.872356060 C8 C 0.366796340 0.593128780 0.714849580 C9 C 0.336946630 0.953671010 0.673696600 C10 C 0.434769110 1.019961060 0.813181140 C11 C 0.316738290 0.794507320 0.742496220 C12 C 0.365142280 0.718456130 0.718805300 C13 C 0.259830630 1.052760600 0.601844320 C14 C 0.411025300 0.789494000 0.700033020 C15 C 0.321618950 1.038252580 0.628704620 C16 C 0.398213900 0.943760880 0.773582270 C17 C 0.343119940 0.878060470 0.850675510 C18 C 0.229968870 0.896371450 0.666202120 C19 C 0.291062270 0.882636610 0.692469050 C20 C 0.214029070 0.981857830 0.620584020 C21 C 0.132398120 1.080667160 0.547393740 C22 C 0.182571540 1.158341180 0.526866690 C23 C 0.456351940 1.114107070 0.973255820 C24 C 0.406183870 1.036415630 0.993783240 C25 C 0.463519430 0.346881650 0.665151260 C26 C 0.513695290 0.424560220 0.644629730 N1 N 0.507247750 0.548609030 0.650683550 N2 N 0.418526050 0.411246870 0.686981060 N3 N 0.241886670 1.136677290 0.556319230 N4 N 0.153161910 0.999331000 0.592622520 N5 N 0.461308370 1.101205910 0.914068490 N6 N 0.372585820 0.963847010 0.950363410 O1 O 0.170666380 1.232898170 0.487726600 O2 O 0.078694730 1.090498050 0.525347800 O3 O 0.488978770 1.181491650 1.006735060 O4 O 0.397019310 1.039061890 1.044365960 O5 O 0.463697550 0.237340380 0.662290260 O6 O 0.555680280 0.379735350 0.624677150 H1 H 0.437116070 0.980879740 0.693249610 H2 H 0.494126270 0.789079520 0.662723770 H3 H 0.331570360 0.537401580 0.729231590 H4 H 0.470351310 1.075231180 0.799132050 H5 H 0.281125940 0.739372030 0.757069010 H6 H 0.356719600 1.093595660 0.613867180 H7 H 0.307791440 0.823549200 0.865634660 H8 H 0.194158560 0.841942510 0.680378590 H9 H 0.494562190 1.152962770 0.901190540 H10 H 0.339696210 0.913179170 0.964547460 H11 H 0.119576400 0.948782850 0.605676630 H12 H 0.274450180 1.188542150 0.542313460 H13 H 0.540655260 0.598612200 0.636983200 H14 H 0.385781460 0.358837320 0.700335570 #END data_TH5_00118 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 25.5692 _cell_length_b 25.5692 _cell_length_c 18.6911 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.372287720 0.115260480 0.595034400 C2 C 0.431088900 0.273028090 0.593050310 C3 C 0.435802410 0.041748320 0.636607450 C4 C 0.467456390 0.021493030 0.691172600 C5 C 0.397406790 0.197078710 0.653418880 C6 C 0.471235740 0.047681550 0.756859020 C7 C 0.427308010 0.246840910 0.527363920 C8 C 0.443366420 0.094153450 0.768048140 C9 C 0.319623470 0.120647950 0.633032150 C10 C 0.408431570 0.195424360 0.524895070 C11 C 0.379282310 0.163728700 0.716600950 C12 C 0.412217710 0.113872950 0.713905700 C13 C 0.226915550 0.110895670 0.650366340 C14 C 0.408430710 0.087636500 0.648101060 C15 C 0.271773000 0.102716400 0.608779460 C16 C 0.393620210 0.170843620 0.587614040 C17 C 0.415996420 0.247827830 0.656339350 C18 C 0.279333740 0.155125190 0.740215770 C19 C 0.323409020 0.146885560 0.698836280 C20 C 0.230693840 0.137087240 0.716050180 C21 C 0.135311900 0.128255370 0.736995620 C22 C 0.131172660 0.099565270 0.665040570 C23 C 0.461839140 0.323906930 0.462060680 C24 C 0.465985560 0.352592730 0.534019310 C25 C 0.532267440 -0.019263750 0.804322700 C26 C 0.528130520 -0.047950010 0.732363620 N1 N 0.495866110 -0.024604010 0.682381930 N2 N 0.503188160 0.026126930 0.809625020 N3 N 0.177745250 0.093624780 0.628420630 N4 N 0.185064200 0.144363650 0.755658890 N5 N 0.442759290 0.273413370 0.465751160 N6 N 0.450079020 0.324143060 0.592993540 O1 O 0.089988200 0.083453310 0.642420510 O2 O 0.097577590 0.136037080 0.774327560 O3 O 0.474438580 0.344297380 0.406414440 O4 O 0.482045520 0.396879630 0.538324950 O5 O 0.559128740 -0.035464780 0.852595300 O6 O 0.551549410 -0.088047790 0.720681830 H1 H 0.369348750 0.094898290 0.543957600 H2 H 0.433147130 0.021170200 0.585958040 H3 H 0.446564840 0.114121820 0.819094040 H4 H 0.405661650 0.175501920 0.473768780 H5 H 0.382222410 0.184094440 0.767675000 H6 H 0.268421370 0.082396230 0.558012430 H7 H 0.419076280 0.268450690 0.706909750 H8 H 0.281831760 0.175356090 0.791141300 H9 H 0.440249600 0.255006180 0.417917190 H10 H 0.453033590 0.343555440 0.640029650 H11 H 0.187178390 0.163210420 0.803207590 H12 H 0.174401770 0.074649670 0.581100090 H13 H 0.493534420 -0.043949880 0.635229020 H14 H 0.506310500 0.044600390 0.857343730 #END data_TH5_00119 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 22.863 _cell_length_b 10.4722 _cell_length_c 18.602 _cell_angle_alpha 90.0 _cell_angle_beta 37.7129 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.152613490 0.423071060 0.879645360 C2 C 0.204075010 0.427671840 0.601443700 C3 C 0.268939160 0.289964230 0.845998070 C4 C 0.362941570 0.269497730 0.777981680 C5 C 0.238412160 0.494706930 0.689014400 C6 C 0.437154050 0.347223330 0.680307040 C7 C 0.129860860 0.349950150 0.699118770 C8 C 0.417442210 0.445493830 0.650544650 C9 C 0.138158780 0.564181780 0.911696470 C10 C 0.109995240 0.344810020 0.792208590 C11 C 0.289959390 0.566919070 0.698876680 C12 C 0.324462860 0.465029410 0.718148460 C13 C 0.059707850 0.748961200 1.037185690 C14 C 0.250115950 0.387164950 0.816001050 C15 C 0.062156560 0.616920150 1.022752120 C16 C 0.164065410 0.416842460 0.786864880 C17 C 0.258503200 0.500340370 0.596752830 C18 C 0.210651200 0.772454250 0.827302640 C19 C 0.212503520 0.642049330 0.813844920 C20 C 0.133916220 0.826688490 0.939511040 C21 C 0.056530680 1.020787800 1.064291020 C22 C -0.024763130 0.935641450 1.171288850 C23 C 0.090979340 0.277235620 0.613435380 C24 C 0.172284900 0.362368790 0.506429710 C25 C 0.556929710 0.229547210 0.636525500 C26 C 0.475633750 0.144395330 0.743518910 N1 N 0.385819160 0.172873830 0.804348350 N2 N 0.529579340 0.323436830 0.615138140 N3 N -0.015207590 0.806975180 1.147156710 N4 N 0.128543600 0.957545120 0.957945250 N5 N 0.077565790 0.279294470 0.700067800 N6 N 0.221322810 0.429860190 0.510863020 O1 O -0.092045070 0.978790610 1.269307790 O2 O 0.056983740 1.134869340 1.073172060 O3 O 0.042510760 0.213291620 0.620711820 O4 O 0.191561950 0.369339590 0.424550480 O5 O 0.638793580 0.214873770 0.575782690 O6 O 0.489768340 0.058770250 0.771909250 H1 H 0.094906630 0.362634370 0.955594000 H2 H 0.212009400 0.229257150 0.921436170 H3 H 0.475410360 0.505117430 0.574757990 H4 H 0.052389350 0.284332710 0.867414410 H5 H 0.347664240 0.627353520 0.622924560 H6 H 0.004349590 0.557600990 1.098941230 H7 H 0.315792630 0.560201590 0.520739600 H8 H 0.267734600 0.833474080 0.752269310 H9 H 0.023743450 0.222730200 0.770024940 H10 H 0.274690970 0.485540020 0.439747110 H11 H 0.181613800 1.014898410 0.888244370 H12 H -0.069319920 0.752071080 1.218521880 H13 H 0.332977670 0.115952920 0.874620210 H14 H 0.583919230 0.378780640 0.544350100 #END data_TH5_00120 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.1789 _cell_length_b 26.8878 _cell_length_c 11.6417 _cell_angle_alpha 90.0 _cell_angle_beta 136.6864 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.485054800 0.084814890 0.225874950 C2 C 0.645630370 0.149163470 0.029681830 C3 C 0.668218830 0.018388970 0.461048390 C4 C 0.817795140 0.006921420 0.622478570 C5 C 0.652140060 0.141362940 0.240417910 C6 C 0.937555470 0.043360210 0.719116930 C7 C 0.525867150 0.112726370 -0.066959520 C8 C 0.907866420 0.091304040 0.654424360 C9 C 0.435570100 0.130185690 0.258912770 C10 C 0.469151380 0.090537010 -0.009114490 C11 C 0.706696940 0.152252990 0.404723430 C12 C 0.759906760 0.102304710 0.494978630 C13 C 0.264286090 0.181309920 0.245333270 C14 C 0.639928880 0.065800340 0.398166920 C15 C 0.290768800 0.137309010 0.203858930 C16 C 0.532163120 0.104859080 0.143604080 C17 C 0.708806100 0.163451830 0.184271760 C18 C 0.530403360 0.210226650 0.397218470 C19 C 0.555544330 0.166691410 0.355720730 C20 C 0.384040790 0.217750300 0.341961200 C21 C 0.213099570 0.272150110 0.332502870 C22 C 0.081911300 0.232232000 0.226646010 C23 C 0.513526560 0.119069650 -0.288723640 C24 C 0.644734770 0.158982340 -0.182848340 C25 C 1.126517080 -0.015629890 0.954835900 C26 C 0.995328210 -0.055548270 0.848966830 N1 N 0.852566820 -0.040273790 0.691828110 N2 N 1.084560180 0.030312550 0.879029210 N3 N 0.120545690 0.190355950 0.193068830 N4 N 0.352526650 0.260947280 0.380246380 N5 N 0.466478260 0.099658000 -0.219940730 N6 N 0.698465270 0.170244610 -0.032740840 O1 O -0.045683720 0.237349780 0.176735110 O2 O 0.194809270 0.310519870 0.370806940 O3 O 0.456120790 0.105785300 -0.422501380 O4 O 0.696656160 0.178945920 -0.228408390 O5 O 1.256846050 -0.024081040 1.094346490 O6 O 1.016364300 -0.097258400 0.900267360 H1 H 0.391930860 0.056481730 0.150727840 H2 H 0.576328170 -0.010089200 0.387274230 H3 H 1.001393720 0.119239760 0.730264520 H4 H 0.376415530 0.062365430 -0.084893680 H5 H 0.799819700 0.180586790 0.479860510 H6 H 0.197276380 0.109335340 0.128995260 H7 H 0.801481820 0.191696010 0.258108760 H8 H 0.622317030 0.238671010 0.471954080 H9 H 0.379945350 0.073398900 -0.291126290 H10 H 0.784911930 0.196607820 0.035657290 H11 H 0.437872270 0.287599780 0.449941010 H12 H 0.032926410 0.164381370 0.123189320 H13 H 0.767270660 -0.066980000 0.623519090 H14 H 1.172224320 0.056234690 0.950300400 #END data_TH5_00121 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.5902 _cell_length_b 10.6951 _cell_length_c 17.9788 _cell_angle_alpha 90.0 _cell_angle_beta 110.9325 _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 0.412128250 1.322073110 0.767775600 C2 C 0.358635150 1.337121620 0.511600730 C3 C 0.483740290 1.469177910 0.844256550 C4 C 0.501180930 1.591834380 0.860138380 C5 C 0.365560840 1.418461080 0.639954230 C6 C 0.471377900 1.692751400 0.823209010 C7 C 0.388436430 1.236202770 0.548528910 C8 C 0.424103750 1.671117310 0.770357470 C9 C 0.365979870 1.328698150 0.787340200 C10 C 0.406860200 1.226658360 0.631750180 C11 C 0.356971080 1.508841180 0.699428740 C12 C 0.407180630 1.549764070 0.755017160 C13 C 0.308721170 1.266913060 0.847494190 C14 C 0.437037200 1.448664780 0.792014550 C15 C 0.352497090 1.247604910 0.835630250 C16 C 0.395416960 1.317361550 0.676949430 C17 C 0.347224210 1.428604700 0.557853230 C18 C 0.292857550 1.449533240 0.761727330 C19 C 0.336121850 1.429794860 0.750341840 C20 C 0.278916400 1.367824160 0.810560820 C21 C 0.218504140 1.308869820 0.870844150 C22 C 0.251153170 1.198323390 0.911300770 C23 C 0.382683510 1.147621070 0.417951680 C24 C 0.350040540 1.258181370 0.377497870 C25 C 0.536106100 1.845048490 0.891682880 C26 C 0.568755430 1.734497020 0.932132670 N1 N 0.547955740 1.617698300 0.912282010 N2 N 0.490223830 1.813188470 0.840744000 N3 N 0.293426470 1.187993770 0.895571910 N4 N 0.235689280 1.383471200 0.824023820 N5 N 0.398845840 1.147376190 0.500191430 N6 N 0.341113380 1.342863240 0.428656320 O1 O 0.240393930 1.125939570 0.953770530 O2 O 0.180549090 1.328595870 0.879620470 O3 O 0.393313640 1.066970010 0.380158160 O4 O 0.333479840 1.269649530 0.306001850 O5 O 0.549824550 1.951995670 0.903816970 O6 O 0.609676930 1.749338950 0.977960710 H1 H 0.435301580 1.243600890 0.796489120 H2 H 0.507105800 1.391716270 0.873159450 H3 H 0.401329100 1.749896880 0.742083040 H4 H 0.429899070 1.148163710 0.659745340 H5 H 0.333797130 1.587309270 0.670709470 H6 H 0.375305800 1.169203670 0.864497820 H7 H 0.324120820 1.506349870 0.528674730 H8 H 0.269521610 1.527363700 0.733412820 H9 H 0.420318620 1.073958370 0.526009020 H10 H 0.319548080 1.415205420 0.401140460 H11 H 0.213787940 1.455935910 0.797755120 H12 H 0.314568440 1.114706890 0.922636800 H13 H 0.569905250 1.545770470 0.939392280 H14 H 0.469128570 1.887012990 0.814526270 #END data_TH5_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 21.6656 _cell_length_b 15.2327 _cell_length_c 10.8951 _cell_angle_alpha 90.0 _cell_angle_beta 133.052 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.707259340 0.083875110 0.348307750 C2 C 0.640397810 -0.157057420 0.439847050 C3 C 0.799457970 0.195642040 0.594717460 C4 C 0.875634610 0.212694890 0.759115110 C5 C 0.738333610 -0.064010150 0.465243830 C6 C 0.937589460 0.147213370 0.851470690 C7 C 0.578442090 -0.091578280 0.347487100 C8 C 0.923431400 0.064609930 0.779527240 C9 C 0.738402000 0.052721340 0.265126410 C10 C 0.596785490 -0.011854660 0.314024760 C11 C 0.821919460 -0.037313570 0.519231180 C12 C 0.848068250 0.048334050 0.617201300 C13 C 0.746721630 0.046909100 0.056118410 C14 C 0.786002120 0.113934550 0.524677600 C15 C 0.711546860 0.082585740 0.115327600 C16 C 0.676266680 0.001588330 0.372720460 C17 C 0.720763890 -0.142885310 0.498842320 C18 C 0.835513090 -0.048451070 0.300121630 C19 C 0.800466740 -0.012881030 0.357645250 C20 C 0.808671940 -0.018576490 0.148466600 C21 C 0.820153990 -0.027625060 -0.062638840 C22 C 0.752287880 0.044109360 -0.163805330 C23 C 0.474585630 -0.184433090 0.316953680 C24 C 0.542459040 -0.256160860 0.418145080 C25 C 1.032869760 0.245940430 1.097464100 C26 C 0.964997680 0.317670610 0.996296550 N1 N 0.892398170 0.293897350 0.835664060 N2 N 1.012412700 0.167050720 1.014571100 N3 N 0.721918300 0.074652750 -0.094054180 N4 N 0.841923130 -0.052205180 0.084835320 N5 N 0.499368700 -0.108499650 0.291269500 N6 N 0.619382610 -0.235344410 0.470170070 O1 O 0.727535790 0.071541970 -0.294940410 O2 O 0.851952290 -0.059943680 -0.109476040 O3 O 0.404646300 -0.194189590 0.263995850 O4 O 0.529070410 -0.325671260 0.449510420 O5 O 1.099254880 0.258108050 1.239378170 O6 O 0.974832490 0.389596460 1.053930210 H1 H 0.659083360 0.134789980 0.276492280 H2 H 0.751911800 0.246787400 0.524301260 H3 H 0.971803030 0.014375100 0.852101290 H4 H 0.548374690 0.038405790 0.242416080 H5 H 0.870090870 -0.088232860 0.591044400 H6 H 0.663628480 0.133252340 0.042877280 H7 H 0.768272340 -0.194004290 0.570216230 H8 H 0.883506570 -0.099171600 0.370645750 H9 H 0.453979360 -0.061832380 0.224398960 H10 H 0.663476860 -0.283243700 0.536703790 H11 H 0.886717330 -0.099529670 0.150141030 H12 H 0.677232070 0.121899250 -0.162134000 H13 H 0.848247170 0.341834250 0.770533790 H14 H 1.057745390 0.120419260 1.082821210 #END data_TH5_00123 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.4576 _cell_length_b 12.0049 _cell_length_c 34.745 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.527361450 0.015470680 0.607476500 C2 C 0.663339760 -0.251152890 0.546933790 C3 C 0.347421760 0.020106360 0.605795080 C4 C 0.264095830 -0.034118840 0.614353030 C5 C 0.578560320 -0.177716160 0.600828450 C6 C 0.265210740 -0.139387730 0.631807300 C7 C 0.662228210 -0.145884520 0.529480030 C8 C 0.349652500 -0.190542810 0.640720750 C9 C 0.575606150 0.015605840 0.646624670 C10 C 0.618920370 -0.056116510 0.547910650 C11 C 0.529425770 -0.179352810 0.639779100 C12 C 0.431569880 -0.136440560 0.632174090 C13 C 0.657235940 0.092069900 0.700858720 C14 C 0.430452900 -0.030980380 0.614688970 C15 C 0.615515550 0.106154550 0.664783910 C16 C 0.577444680 -0.072258040 0.583342790 C17 C 0.621146570 -0.266767710 0.582837570 C18 C 0.617756330 -0.104492420 0.699708870 C19 C 0.576726430 -0.089854140 0.664110080 C20 C 0.658356950 -0.013199700 0.718311960 C21 C 0.742540660 0.060692380 0.775033200 C22 C 0.741315570 0.176009880 0.755913290 C23 C 0.749583610 -0.216649480 0.473113220 C24 C 0.750793900 -0.331970890 0.492231740 C25 C 0.093785860 -0.147563960 0.632267260 C26 C 0.092564770 -0.032249720 0.613143950 N1 N 0.178520330 0.013645470 0.605990820 N2 N 0.180679480 -0.190275350 0.639801450 N3 N 0.698444290 0.180538450 0.720400430 N4 N 0.700618900 -0.023385740 0.754209260 N5 N 0.705052770 -0.134154530 0.493754850 N6 N 0.707213180 -0.338070900 0.527566590 O1 O 0.775548130 0.256630980 0.771025660 O2 O 0.777779150 0.045245740 0.806077390 O3 O 0.785181470 -0.199902050 0.442220810 O4 O 0.787389920 -0.411303880 0.477265450 O5 O 0.023489200 -0.196915550 0.640069410 O6 O 0.021250890 0.014466330 0.605010140 H1 H 0.526496790 0.097324180 0.593904100 H2 H 0.345792960 0.101583130 0.592283140 H3 H 0.349749020 -0.272047040 0.654229850 H4 H 0.618447740 0.025033410 0.534150600 H5 H 0.530294840 -0.261209400 0.653349220 H6 H 0.615023570 0.187997300 0.651522770 H7 H 0.622401430 -0.348595140 0.596101240 H8 H 0.619001060 -0.185630750 0.713468850 H9 H 0.704814720 -0.058621780 0.480795150 H10 H 0.708573780 -0.414575950 0.539813850 H11 H 0.701965610 -0.098895830 0.767173140 H12 H 0.698181900 0.257062800 0.708154880 H13 H 0.176612670 0.089635750 0.593378870 H14 H 0.180380670 -0.266315180 0.652402130 #END data_TH5_00124 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 40.3407 _cell_length_b 13.9875 _cell_length_c 12.1474 _cell_angle_alpha 125.3348 _cell_angle_beta 68.7766 _cell_angle_gamma 158.6588 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.659838550 0.649366870 0.267026040 C2 C 0.984758860 1.532141500 0.363331210 C3 C 0.652967920 0.754117570 0.523370370 C4 C 0.689942660 0.970410130 0.678528740 C5 C 0.847305350 1.256632090 0.362406540 C6 C 0.764935890 1.282974490 0.744975600 C7 C 0.909765570 1.219575870 0.296879390 C8 C 0.803035410 1.379579420 0.656336270 C9 C 0.611837300 0.551148250 0.153127740 C10 C 0.802886500 0.924064020 0.263125300 C11 C 0.798630780 1.227836870 0.389999890 C12 C 0.766122740 1.164584070 0.503289690 C13 C 0.475532570 0.157001190 -0.089590490 C14 C 0.690992150 0.851450300 0.436721150 C15 C 0.506761150 0.199445180 -0.000427500 C16 C 0.772177360 0.943505060 0.295838440 C17 C 0.952954190 1.549533340 0.396098030 C18 C 0.656827800 0.824894600 0.132523000 C19 C 0.686967440 0.864278760 0.219691060 C20 C 0.550527910 0.469565610 -0.023150640 C21 C 0.413534900 0.077916640 -0.270216540 C22 C 0.331382360 -0.264482430 -0.343001340 C23 C 1.047931080 1.488901120 0.294687340 C24 C 1.130088580 1.831324900 0.367498230 C25 C 0.767390560 1.420289120 0.997359310 C26 C 0.685245380 1.077903850 0.924575330 N1 N 0.654241830 0.884652180 0.770999870 N2 N 0.799515350 1.490135490 0.899718610 N3 N 0.370669360 -0.191115850 -0.244845940 N4 N 0.515948650 0.414371450 -0.116144540 N5 N 0.944937630 1.214124810 0.266247010 N6 N 1.090205680 1.819590930 0.394958960 O1 O 0.239117940 -0.574988070 -0.476652030 O2 O 0.389704570 0.052657430 -0.343215280 O3 O 1.072230080 1.463607310 0.264741990 O4 O 1.222840290 2.091333530 0.398233060 O5 O 0.801170530 1.613517050 1.130604430 O6 O 0.650596250 0.985899970 0.997189490 H1 H 0.601527110 0.406326930 0.215356620 H2 H 0.594907250 0.512699070 0.473043640 H3 H 0.861084750 1.622088490 0.708888710 H4 H 0.745468360 0.683379300 0.211694050 H5 H 0.856948020 1.470887820 0.441668140 H6 H 0.448078660 -0.044330080 -0.052976990 H7 H 1.011639380 1.792758340 0.447536710 H8 H 0.714255580 1.065039600 0.182836290 H9 H 0.891690160 0.990226990 0.218259060 H10 H 1.145271590 2.047134500 0.442957750 H11 H 0.569199060 0.637467510 -0.069771760 H12 H 0.315612320 -0.419439270 -0.294439280 H13 H 0.600093090 0.659759750 0.724631050 H14 H 0.853666040 1.716643150 0.949309010 #END data_TH5_00125 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.4354 _cell_length_b 11.9751 _cell_length_c 36.5105 _cell_angle_alpha 90.0 _cell_angle_beta 153.4276 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.166882650 0.370184390 0.694522350 C2 C 0.606928180 0.279852940 0.799750540 C3 C -0.092139300 0.493401130 0.563255490 C4 C -0.229828090 0.505191080 0.481567730 C5 C 0.300948800 0.260072230 0.698971730 C6 C -0.261386820 0.419888220 0.443347730 C7 C 0.638490380 0.365152330 0.837972450 C8 C -0.155286360 0.322708030 0.486776180 C9 C 0.115947430 0.259187270 0.691968580 C10 C 0.500016350 0.397915500 0.806304210 C11 C 0.108478900 0.212312730 0.623788850 C12 C -0.019669290 0.311758640 0.567379250 C13 C 0.051827870 0.131337290 0.715302140 C14 C 0.011944000 0.397214750 0.605667810 C15 C 0.099936950 0.238461490 0.722647020 C16 C 0.332566180 0.345527640 0.737261410 C17 C 0.436859170 0.227221910 0.729819870 C18 C 0.036806380 0.067764340 0.646176340 C19 C 0.084337970 0.173728500 0.653682210 C20 C 0.020281440 0.046032220 0.677087570 C21 C -0.047307760 -0.089739660 0.699341860 C22 C -0.012743570 0.003707400 0.741206920 C23 C 0.955379750 0.389517180 0.943653390 C24 C 0.920798970 0.296080800 0.901777860 C25 C -0.512041010 0.527210350 0.313646920 C26 C -0.477459750 0.620660160 0.355517650 N1 N -0.338622660 0.600410580 0.436048700 N2 N -0.399754840 0.435168790 0.362011450 N3 N 0.033842010 0.105983540 0.745155640 N4 N -0.027261280 -0.059266290 0.671130970 N5 N 0.809703360 0.415195100 0.907389360 N6 N 0.748568650 0.249952270 0.833352880 O1 O -0.025625510 -0.011750510 0.768591500 O2 O -0.089016680 -0.183043310 0.691835420 O3 O 1.100017390 0.436809170 1.003986780 O4 O 1.036618510 0.265537810 0.927217420 O5 O -0.629288910 0.534291580 0.243410050 O6 O -0.565884370 0.705602840 0.320167410 H1 H 0.191426670 0.436512640 0.724243140 H2 H -0.068826070 0.559930320 0.592269940 H3 H -0.180827600 0.257173510 0.456618710 H4 H 0.525856700 0.464040300 0.836354790 H5 H 0.083949010 0.145984780 0.594072940 H6 H 0.124062380 0.303908820 0.752336930 H7 H 0.413839220 0.161277840 0.700698290 H8 H 0.012093760 0.001140300 0.616702720 H9 H 0.834522570 0.476919760 0.935659560 H10 H 0.727797210 0.188487170 0.806415950 H11 H -0.050475640 -0.121713700 0.643686270 H12 H 0.056211420 0.166736210 0.772912040 H13 H -0.317417190 0.662733920 0.462829990 H14 H -0.424144290 0.374287720 0.333589220 #END data_TH5_00126 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.9126 _cell_length_b 11.6173 _cell_length_c 22.1282 _cell_angle_alpha 90.0 _cell_angle_beta 123.8715 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.051371900 0.581352480 0.283433010 C2 C 0.341340280 0.325565080 0.368699140 C3 C -0.173734660 0.517420260 0.181709720 C4 C -0.274929610 0.444553870 0.160738440 C5 C 0.164786910 0.414582920 0.359397710 C6 C -0.267860460 0.364199750 0.210173380 C7 C 0.334274990 0.405920440 0.319266740 C8 C -0.159587880 0.356625610 0.280630330 C9 C 0.072636140 0.637289060 0.352020850 C10 C 0.241708890 0.491062250 0.289809360 C11 C 0.064456500 0.432639230 0.374923420 C12 C -0.060144500 0.428867460 0.300877070 C13 C 0.103871360 0.791040980 0.433398180 C14 C -0.067227410 0.509368440 0.251353230 C15 C 0.084583610 0.753694760 0.367643350 C16 C 0.157706670 0.495081930 0.309874590 C17 C 0.255849170 0.330265230 0.388729400 C18 C 0.098743210 0.592905150 0.466568050 C19 C 0.079722820 0.556789790 0.401546760 C20 C 0.110949360 0.710687470 0.482835560 C21 C 0.143462060 0.865409230 0.569026110 C22 C 0.135712910 0.953432770 0.514870740 C23 C 0.515950380 0.317938760 0.326553380 C24 C 0.523683200 0.229904760 0.380700260 C25 C -0.481610430 0.293605980 0.119076000 C26 C -0.489350410 0.381624680 0.064920090 N1 N -0.384431070 0.449096200 0.091221130 N2 N -0.370737110 0.293437860 0.186982490 N3 N 0.116520720 0.907337400 0.451815440 N4 N 0.130236640 0.751679910 0.547584280 N5 N 0.421234140 0.398022060 0.300882450 N6 N 0.434927600 0.242369410 0.396644440 O1 O 0.145776180 1.055570580 0.526929430 O2 O 0.159958950 0.894215180 0.626195900 O3 O 0.587894050 0.316706860 0.307987760 O4 O 0.602059250 0.155320840 0.407238950 O5 O -0.566772350 0.229352230 0.103039410 O6 O -0.580955970 0.390694530 0.003761790 H1 H 0.045878560 0.643833400 0.244994740 H2 H -0.180164450 0.579327370 0.143025350 H3 H -0.155071750 0.294123110 0.318479950 H4 H 0.237050350 0.552853440 0.251584220 H5 H 0.069958330 0.370154870 0.413362560 H6 H 0.079248250 0.816605420 0.329747800 H7 H 0.262135810 0.267653630 0.427041300 H8 H 0.104368030 0.531410440 0.505212850 H9 H 0.417303800 0.455463350 0.265249910 H10 H 0.441194440 0.183750650 0.432401380 H11 H 0.135548830 0.694674090 0.583822320 H12 H 0.111625850 0.966382220 0.416656530 H13 H -0.390905500 0.506681190 0.054918150 H14 H -0.367008930 0.234979240 0.222078520 #END data_TH5_00127 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.6301 _cell_length_b 12.8977 _cell_length_c 21.0016 _cell_angle_alpha 90.0 _cell_angle_beta 38.6124 _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 0.722855770 0.187540560 0.486450860 C2 C 0.302814850 0.063807830 0.768990930 C3 C 0.725522950 0.360879110 0.421554010 C4 C 0.688353210 0.466245590 0.439986180 C5 C 0.503243320 0.183078060 0.672593490 C6 C 0.616669540 0.512039750 0.530902490 C7 C 0.374499080 0.018011040 0.678076200 C8 C 0.582076720 0.452514730 0.603482810 C9 C 0.811265630 0.181037750 0.500008740 C10 C 0.511473730 0.055208820 0.583920940 C11 C 0.590188180 0.272291470 0.654712050 C12 C 0.619154460 0.348573990 0.584679730 C13 C 1.014201230 0.136742760 0.457337520 C14 C 0.690970390 0.302697580 0.493598150 C15 C 0.947720050 0.136180400 0.433389690 C16 C 0.575055810 0.137200330 0.581514180 C17 C 0.368028200 0.146850750 0.765849880 C18 C 0.804274410 0.227804830 0.615320030 C19 C 0.739450560 0.226911200 0.591091250 C20 C 0.942514400 0.182530040 0.548256570 C21 C 1.148345020 0.139026150 0.508522180 C22 C 1.226872540 0.088864840 0.408926010 C23 C 0.171270070 -0.107089520 0.773187090 C24 C 0.092735420 -0.056914090 0.872781740 C25 C 0.610577530 0.682757350 0.479908820 C26 C 0.689093860 0.632589460 0.380317090 N1 N 0.720622500 0.528380600 0.369938740 N2 N 0.581759240 0.617090140 0.546056390 N3 N 1.151578560 0.092620640 0.392876880 N4 N 1.012707540 0.181314080 0.569002830 N5 N 0.305580470 -0.064405730 0.684804180 N6 N 0.166724450 0.024302550 0.860918310 O1 O 1.345985560 0.049099930 0.349242100 O2 O 1.202047230 0.141067300 0.531803800 O3 O 0.118664470 -0.178752080 0.772764360 O4 O -0.025307250 -0.086765470 0.955333340 O5 O 0.576730150 0.773237940 0.498560720 O6 O 0.720647940 0.681270770 0.316000010 H1 H 0.778593290 0.151929800 0.415758240 H2 H 0.781006140 0.326182960 0.350926620 H3 H 0.526571540 0.488717140 0.673615120 H4 H 0.566039360 0.019209940 0.513987060 H5 H 0.534442220 0.307896380 0.725409000 H6 H 1.004148120 0.100531840 0.362811470 H7 H 0.311615380 0.181750080 0.836673080 H8 H 0.749714110 0.263043770 0.685505420 H9 H 0.356022730 -0.098269240 0.619789870 H10 H 0.113631110 0.056588010 0.927208850 H11 H 0.962289000 0.214089190 0.634372770 H12 H 1.204686530 0.059255340 0.326941520 H13 H 0.772350560 0.496391320 0.303936280 H14 H 0.529972630 0.651243670 0.611355140 #END data_TH5_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,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.1844 _cell_length_b 14.5489 _cell_length_c 29.7036 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.245155900 0.473332280 0.655294620 C2 C 0.349330110 0.214138320 0.710649030 C3 C 0.395129030 0.597590860 0.641540470 C4 C 0.492575200 0.622069440 0.619544340 C5 C 0.329826440 0.321394470 0.649541930 C6 C 0.543902390 0.559576480 0.590440770 C7 C 0.298000010 0.276628740 0.739752290 C8 C 0.497839010 0.472538830 0.583303990 C9 C 0.172192190 0.444876570 0.615819110 C10 C 0.262452050 0.362019690 0.723521110 C11 C 0.340147840 0.357674460 0.601432520 C12 C 0.401647480 0.448939330 0.605150470 C13 C 0.010363260 0.441507290 0.569464200 C14 C 0.350226350 0.511545970 0.634305960 C15 C 0.066298420 0.474457830 0.607391200 C16 C 0.278405920 0.383998920 0.678697960 C17 C 0.365166140 0.236969650 0.665282630 C18 C 0.168999170 0.349400270 0.549156620 C19 C 0.223610210 0.382267860 0.586663600 C20 C 0.061686600 0.379009660 0.540362260 C21 C -0.102713710 0.372620010 0.491216510 C22 C -0.158937650 0.441080950 0.523097340 C23 C 0.315679730 0.168987050 0.804100470 C24 C 0.371919750 0.100533620 0.772219510 C25 C 0.693052440 0.670566960 0.573873330 C26 C 0.636830000 0.739022840 0.605758010 N1 N 0.541285830 0.707883670 0.625651550 N2 N 0.640715030 0.586826220 0.569274590 N3 N -0.096446340 0.469098480 0.559414460 N4 N 0.002973440 0.348028350 0.503040590 N5 N 0.283944680 0.251043750 0.784618100 N6 N 0.383369060 0.129988240 0.728240410 O1 O -0.251255740 0.468188650 0.516658530 O2 O -0.148183830 0.342705150 0.458213400 O3 O 0.300551760 0.151819440 0.843376150 O4 O 0.403659020 0.026340470 0.784935420 O5 O 0.777064210 0.689101860 0.554333720 O6 O 0.674006750 0.814587460 0.612786320 H1 H 0.205244190 0.521923100 0.677925380 H2 H 0.356049460 0.646477060 0.664000760 H3 H 0.538228590 0.424671540 0.560707570 H4 H 0.222810250 0.409901200 0.746332100 H5 H 0.380059660 0.309078560 0.578804400 H6 H 0.025823240 0.522822630 0.629706050 H7 H 0.404987100 0.188098660 0.643034460 H8 H 0.207983520 0.301003840 0.526415670 H9 H 0.247002200 0.295458620 0.806038310 H10 H 0.420568780 0.084153400 0.707628000 H11 H 0.038964550 0.302878170 0.481716740 H12 H -0.134584470 0.514202810 0.580124770 H13 H 0.505173140 0.753739590 0.646575770 H14 H 0.678726400 0.542430730 0.548161470 #END data_TH5_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 16.0644 _cell_length_b 14.4442 _cell_length_c 16.7411 _cell_angle_alpha 90.0 _cell_angle_beta 136.6158 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.644951080 0.469065830 0.912567840 C2 C 0.835882190 0.216005580 1.096948890 C3 C 0.709041260 0.560650860 0.830209860 C4 C 0.722612290 0.561235940 0.756454320 C5 C 0.688002760 0.304847010 0.921230150 C6 C 0.692103710 0.482582750 0.690433840 C7 C 0.866388260 0.294656680 1.162969550 C8 C 0.647995900 0.403261520 0.698102550 C9 C 0.511986700 0.441331650 0.829005800 C10 C 0.807108540 0.378858410 1.107442810 C11 C 0.588489110 0.323500190 0.790383850 C12 C 0.634886830 0.403275410 0.771118080 C13 C 0.306938710 0.450902240 0.734085010 C14 C 0.665448240 0.482071440 0.837256120 C15 C 0.425587790 0.485408640 0.814960250 C16 C 0.718565810 0.383640980 0.987369990 C17 C 0.746061390 0.221469700 0.975329520 C18 C 0.364540790 0.328016070 0.682860220 C19 C 0.481423250 0.362534110 0.762868580 C20 C 0.276431330 0.372245650 0.668070200 C21 C 0.063644540 0.378435780 0.567130170 C22 C 0.097065170 0.464598740 0.639449580 C23 C 1.020229140 0.206756220 1.347186910 C24 C 0.986818410 0.120597830 1.274863370 C25 C 0.749634030 0.560493320 0.604081910 C26 C 0.783064130 0.646652300 0.676411990 N1 N 0.766160380 0.638597230 0.746118420 N2 N 0.707063450 0.486235180 0.618229180 N3 N 0.216414230 0.492688210 0.716518690 N4 N 0.157318200 0.340316340 0.588641320 N5 N 0.956275650 0.286051400 1.283714310 N6 N 0.897174000 0.133691830 1.155823410 O1 O 0.023724490 0.504593870 0.629198490 O2 O -0.037543670 0.346657810 0.496614920 O3 O 1.097057730 0.204798500 1.452078030 O4 O 1.035821750 0.046862250 1.319499890 O5 O 0.760096940 0.558313490 0.539621640 O6 O 0.821390680 0.716251510 0.672221660 H1 H 0.668674400 0.530222830 0.963905740 H2 H 0.732917680 0.621902440 0.880942210 H3 H 0.624644910 0.342740120 0.646625480 H4 H 0.831407830 0.439334390 1.159359760 H5 H 0.564771740 0.262339040 0.739053770 H6 H 0.448260040 0.546341900 0.865626330 H7 H 0.723123840 0.160173970 0.925031440 H8 H 0.339981620 0.267170690 0.631322180 H9 H 0.979279600 0.342258900 1.332552290 H10 H 0.876124600 0.076307940 1.109308890 H11 H 0.133927120 0.283582330 0.540336800 H12 H 0.237088110 0.549548540 0.763567790 H13 H 0.788588150 0.695915440 0.793272050 H14 H 0.685415890 0.429961950 0.570021080 #END data_TH5_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,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 24.6892 _cell_length_b 17.7437 _cell_length_c 12.2168 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.899931840 0.613624650 0.392769600 C2 C 0.970822970 0.833036000 0.438682960 C3 C 0.894760960 0.525194810 0.562425760 C4 C 0.875375500 0.513583450 0.668896760 C5 C 0.897574020 0.744418190 0.455672810 C6 C 0.843668560 0.568901080 0.719939600 C7 C 1.002529310 0.777720190 0.387637020 C8 C 0.831315400 0.635888680 0.664566220 C9 C 0.847702910 0.630838130 0.330400090 C10 C 0.981480200 0.705322250 0.370632680 C11 C 0.841251750 0.716002750 0.487235000 C12 C 0.850615080 0.646890980 0.559502900 C13 C 0.781446420 0.620194580 0.186871710 C14 C 0.882378400 0.591472690 0.508367000 C15 C 0.830710410 0.597898340 0.233721540 C16 C 0.929338030 0.689001740 0.404537030 C17 C 0.918032560 0.816014860 0.472778100 C18 C 0.767266450 0.708595910 0.335851510 C19 C 0.815939330 0.686257850 0.381532640 C20 C 0.749741140 0.675515670 0.237909540 C21 C 0.679959600 0.667127490 0.092361430 C22 C 0.714692330 0.606527560 0.036449610 C23 C 1.079512970 0.866482140 0.367713020 C24 C 1.044781240 0.927077320 0.423641730 C25 C 0.834979940 0.491213030 0.887811460 C26 C 0.869717320 0.430617310 0.831899070 N1 N 0.886671640 0.447819270 0.727034070 N2 N 0.825251870 0.554977220 0.825912170 N3 N 0.762442780 0.588805230 0.089552430 N4 N 0.701025950 0.695972690 0.188418440 N5 N 1.054821500 0.797134460 0.355056530 N6 N 0.993400530 0.904290430 0.453930460 O1 O 0.700971840 0.576732970 -0.047949100 O2 O 0.637298700 0.687809450 0.054553760 O3 O 1.125141100 0.878984240 0.337182100 O4 O 1.061475620 0.990059990 0.439718800 O5 O 0.817559510 0.483295850 0.979425110 O6 O 0.881242560 0.372218840 0.876934210 H1 H 0.924586920 0.570612710 0.353078520 H2 H 0.919271900 0.482013360 0.523650580 H3 H 0.806739700 0.678351880 0.704819080 H4 H 1.006362500 0.662909340 0.331042700 H5 H 0.816599790 0.759018810 0.526924570 H6 H 0.854948910 0.555024480 0.193551630 H7 H 0.893824870 0.859245260 0.512210910 H8 H 0.742418670 0.751372190 0.374698780 H9 H 1.078201380 0.757776590 0.318077780 H10 H 0.970988900 0.944821460 0.490683720 H11 H 0.677690140 0.735848400 0.224325580 H12 H 0.784901280 0.548789230 0.051740430 H13 H 0.909528860 0.407361030 0.691244530 H14 H 0.802310670 0.594407730 0.863838220 #END data_TH5_00131 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 48.5621 _cell_length_b 10.9015 _cell_length_c 18.8161 _cell_angle_alpha 90.0 _cell_angle_beta 31.4993 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.166250660 0.506705580 0.972667830 C2 C 0.097427740 0.302014820 1.296381470 C3 C 0.182605310 0.391084300 0.817681490 C4 C 0.161132250 0.324934410 0.808026790 C5 C 0.091937960 0.410601430 1.197421270 C6 C 0.106794100 0.302142190 0.924961400 C7 C 0.151765050 0.324809980 1.179450570 C8 C 0.073872540 0.345472630 1.051673160 C9 C 0.133356220 0.624148680 1.043483980 C10 C 0.176220230 0.390980320 1.070967470 C11 C 0.065686080 0.464523150 1.189081770 C12 C 0.095393020 0.410677570 1.060288570 C13 C 0.116513580 0.841289250 1.079792960 C14 C 0.149829270 0.433513120 0.943142140 C15 C 0.152178580 0.743195430 1.003008800 C16 C 0.146373720 0.433435390 1.080277500 C17 C 0.067486050 0.345367280 1.304958320 C18 C 0.043446460 0.697589820 1.237006090 C19 C 0.078919590 0.601315990 1.160633180 C20 C 0.062175490 0.818498230 1.196732490 C21 C 0.042271860 1.041251670 1.239622440 C22 C 0.101796850 1.066218240 1.111522920 C23 C 0.159964940 0.213970860 1.275997090 C24 C 0.100440540 0.188989470 1.404087060 C25 C 0.115904210 0.189122940 0.791165890 C26 C 0.175430190 0.214082630 0.663070180 N1 N 0.192398110 0.280100390 0.684103340 N2 N 0.087138010 0.235946500 0.910621190 N3 N 0.133389100 0.962995060 1.043507390 N4 N 0.028127900 0.918845070 1.270039920 N5 N 0.180007330 0.279962290 1.175310200 N6 N 0.074748040 0.235814320 1.401825680 O1 O 0.119444220 1.169047370 1.073571790 O2 O 0.010329040 1.123280400 1.308378050 O3 O 0.187074350 0.178174260 1.264816300 O4 O 0.077959680 0.132367420 1.499614350 O5 O 0.095942170 0.132477490 0.786981870 O6 O 0.205062220 0.178221190 0.552166880 H1 H 0.208502410 0.524428260 0.881744900 H2 H 0.224720790 0.408231640 0.726538740 H3 H 0.031861540 0.327326650 1.141570200 H4 H 0.218308840 0.408122300 0.980904230 H5 H 0.023434510 0.446796450 1.280009560 H6 H 0.194164960 0.761837950 0.912651350 H7 H 0.025447460 0.327225430 1.395935250 H8 H 0.001305450 0.680946450 1.327698010 H9 H 0.219281870 0.295709720 1.091528160 H10 H 0.035545340 0.218631740 1.486918860 H11 H -0.011222750 0.903826590 1.354722250 H12 H 0.172517020 0.980892460 0.959307100 H13 H 0.231713700 0.295823640 0.598768090 H14 H 0.047974350 0.218763370 0.994166680 #END data_TH5_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 10.6746 _cell_length_b 15.8364 _cell_length_c 35.8743 _cell_angle_alpha 90.0 _cell_angle_beta 32.5395 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.369352210 0.676474300 0.278217570 C2 C -0.066137960 0.457470490 0.401509180 C3 C 0.751896330 0.658069440 0.144190800 C4 C 0.856195570 0.636195010 0.084061010 C5 C 0.084031270 0.573295170 0.327728990 C6 C 0.717801050 0.611404920 0.088502070 C7 C 0.072248100 0.482261450 0.397070590 C8 C 0.474963840 0.608460850 0.153077610 C9 C 0.197055940 0.744741800 0.309311790 C10 C 0.217305020 0.553082980 0.357642790 C11 C 0.113221200 0.630594130 0.286437490 C12 C 0.373456860 0.630150370 0.212163940 C13 C 0.002906210 0.879313060 0.359229730 C14 C 0.512101330 0.654986920 0.207714670 C15 C 0.170013220 0.823853810 0.331836890 C16 C 0.222671950 0.598129910 0.323280890 C17 C -0.059622300 0.503474920 0.366526160 C18 C -0.106936660 0.774246160 0.340731120 C19 C 0.058404280 0.719906160 0.313763470 C20 C -0.135499840 0.854521560 0.363675510 C21 C -0.342080720 0.992075830 0.415329570 C22 C -0.190468570 1.019232710 0.410461700 C23 C -0.076106360 0.364042380 0.472927010 C24 C -0.227688980 0.336879800 0.477784240 C25 C 1.066013740 0.590849920 -0.038747340 C26 C 1.217620530 0.618000050 -0.043611600 N1 N 1.097031960 0.638205670 0.018758980 N2 N 0.828944740 0.590182430 0.027361610 N3 N -0.031437670 0.959742570 0.382665590 N4 N -0.299557130 0.911716270 0.391280150 N5 N 0.060250760 0.434647770 0.432714300 N6 N -0.207836760 0.386628730 0.441317490 O1 O -0.209895630 1.087831520 0.429678320 O2 O -0.487787530 1.038055330 0.438590090 O3 O -0.076969210 0.326060800 0.502320200 O4 O -0.354817420 0.276262490 0.511216950 O5 O 1.149372310 0.571518040 -0.089349360 O6 O 1.427289880 0.621279630 -0.098265440 H1 H 0.476959370 0.695749550 0.274766100 H2 H 0.860612160 0.677175810 0.140183530 H3 H 0.369418310 0.589182550 0.155945810 H4 H 0.323745060 0.571738520 0.354544820 H5 H 0.005605950 0.611314070 0.289892700 H6 H 0.276261530 0.843664800 0.328625160 H7 H -0.167449470 0.483752190 0.370304760 H8 H -0.214973680 0.755673730 0.344403360 H9 H 0.159181950 0.451785990 0.429999810 H10 H -0.308758370 0.367958820 0.445008730 H11 H -0.400783340 0.894707330 0.394818370 H12 H 0.067211960 0.978534970 0.379790800 H13 H 1.199254700 0.655970530 0.014733470 H14 H 0.731290570 0.572153280 0.029748320 #END data_TH5_00133 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.1575 _cell_length_b 12.2891 _cell_length_c 24.1018 _cell_angle_alpha 90.0 _cell_angle_beta 45.8987 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.270202670 0.657917550 0.465750690 C2 C 0.468860590 0.799728770 0.524744670 C3 C 0.044633670 0.564208140 0.575998720 C4 C -0.085146290 0.574329340 0.647933960 C5 C 0.302233280 0.800728380 0.522007170 C6 C -0.131044840 0.674841120 0.686229410 C7 C 0.514762590 0.699219850 0.486447160 C8 C -0.047210460 0.765335650 0.652630850 C9 C 0.277228890 0.747769760 0.419120150 C10 C 0.453738060 0.649367330 0.465881750 C11 C 0.185258970 0.843936710 0.536624530 C12 C 0.080734930 0.754628820 0.581618430 C13 C 0.322500680 0.828481440 0.311716940 C14 C 0.126715600 0.653935870 0.543253060 C15 C 0.322622030 0.737521040 0.346724870 C16 C 0.348215990 0.700036500 0.483642110 C17 C 0.361885970 0.850496100 0.542517060 C18 C 0.230792170 0.938650760 0.423350120 C19 C 0.231252020 0.848464690 0.457483280 C20 C 0.276611190 0.928994910 0.350009340 C21 C 0.321113490 1.016890580 0.241098280 C22 C 0.371387900 0.906783270 0.199149410 C23 C 0.688686650 0.693496990 0.487461180 C24 C 0.638394490 0.803597340 0.529421540 C25 C -0.351563720 0.597480210 0.795935280 C26 C -0.301280210 0.487371300 0.753986810 N1 N -0.171931910 0.486483270 0.683495990 N2 N -0.260843580 0.681187280 0.757680390 N3 N 0.367170090 0.822601830 0.238845160 N4 N 0.278279860 1.017312570 0.313022230 N5 N 0.621440910 0.651659910 0.469920110 N6 N 0.532530250 0.846363460 0.544101310 O1 O 0.411615540 0.895232270 0.135947530 O2 O 0.319435360 1.097065730 0.212850380 O3 O 0.780557570 0.647257630 0.471146980 O4 O 0.688354880 0.849079130 0.548074160 O5 O -0.462649750 0.609416400 0.857964160 O6 O -0.370469110 0.407568870 0.781070520 H1 H 0.305895450 0.579763190 0.435972300 H2 H 0.079187750 0.486035470 0.546834530 H3 H -0.083716000 0.842774590 0.682758490 H4 H 0.490036040 0.571556080 0.436250310 H5 H 0.149574280 0.922091440 0.566402500 H6 H 0.358354220 0.660083670 0.316587700 H7 H 0.327124180 0.928299610 0.572173340 H8 H 0.195479090 1.016830720 0.452497710 H9 H 0.655694470 0.579075110 0.442279300 H10 H 0.500481370 0.918936950 0.571777840 H11 H 0.245435880 1.090430030 0.339963820 H12 H 0.400618020 0.750553920 0.210478400 H13 H -0.140185190 0.413368330 0.656540780 H14 H -0.295392580 0.753240100 0.786030410 #END data_TH5_00134 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 22.2807 _cell_length_b 12.0125 _cell_length_c 14.662 _cell_angle_alpha 90.0 _cell_angle_beta 134.0068 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.438484580 0.692709140 0.612730970 C2 C 0.196424750 0.676262050 0.483824720 C3 C 0.536681180 0.521766370 0.735837760 C4 C 0.549541490 0.407661940 0.735401770 C5 C 0.293774050 0.628862710 0.467918310 C6 C 0.488051490 0.343480790 0.627367790 C7 C 0.257912700 0.740446060 0.591855060 C8 C 0.413636060 0.393336130 0.519658600 C9 C 0.418727740 0.732939440 0.495349990 C10 C 0.337805700 0.748699340 0.637959950 C11 C 0.324683110 0.573928610 0.412790390 C12 C 0.401452020 0.506004050 0.520900240 C13 C 0.429495230 0.848163800 0.373056440 C14 C 0.463053890 0.570301640 0.629128610 C15 C 0.454815640 0.822155720 0.488745740 C16 C 0.355373910 0.693160460 0.576145720 C17 C 0.214761960 0.620263280 0.421779660 C18 C 0.331766410 0.693736600 0.272563140 C19 C 0.357124280 0.668645090 0.387118950 C20 C 0.368001410 0.783988310 0.265020330 C21 C 0.376229130 0.899745620 0.133912040 C22 C 0.443590830 0.970049560 0.252259950 C23 C 0.160438710 0.792328730 0.613290740 C24 C 0.093082310 0.722008400 0.494952920 C25 C 0.574312810 0.172824960 0.731869600 C26 C 0.641669900 0.243131420 0.850220250 N1 N 0.622596420 0.354610270 0.840411730 N2 N 0.503481740 0.230281810 0.631136650 N3 N 0.463843210 0.937174280 0.361205160 N4 N 0.344718020 0.812859070 0.151921830 N5 N 0.236923470 0.794724120 0.650557420 N6 N 0.117810970 0.670399340 0.441281950 O1 O 0.476257170 1.048401400 0.249548180 O2 O 0.352786690 0.919514450 0.032609640 O3 O 0.147033750 0.841790810 0.669298550 O4 O 0.023564220 0.712873400 0.452379400 O5 O 0.583074270 0.074329990 0.727860470 O6 O 0.706545480 0.203209160 0.944818110 H1 H 0.486295810 0.742616510 0.696734260 H2 H 0.584680370 0.570701740 0.819955590 H3 H 0.366434380 0.342903540 0.436519990 H4 H 0.384956390 0.798600020 0.721663050 H5 H 0.276867320 0.524024070 0.328787220 H6 H 0.502468450 0.872365390 0.571815070 H7 H 0.166713230 0.570799850 0.338221400 H8 H 0.284212270 0.644589270 0.188368420 H9 H 0.280680540 0.841391100 0.728671280 H10 H 0.072765140 0.624359810 0.363376180 H11 H 0.300385910 0.767276710 0.073096580 H12 H 0.508317170 0.984286730 0.438409590 H13 H 0.667568510 0.399876410 0.919138290 H14 H 0.459650980 0.182854940 0.553829470 #END data_TH5_00135 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.6088 _cell_length_b 16.7323 _cell_length_c 20.8219 _cell_angle_alpha 90.0 _cell_angle_beta 105.9605 _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 0.255550700 0.402208330 0.032588020 C2 C 0.205839840 0.329451120 0.215190130 C3 C 0.156967020 0.500610460 -0.044622870 C4 C 0.120147500 0.575598920 -0.052083670 C5 C 0.252594290 0.424246870 0.147975520 C6 C 0.137268450 0.629931860 0.001217140 C7 C 0.188721440 0.275117100 0.161891010 C8 C 0.191224790 0.609332220 0.062034930 C9 C 0.342868230 0.425232430 0.055481910 C10 C 0.203718130 0.295695780 0.101295630 C11 C 0.287236640 0.502762430 0.131233370 C12 C 0.227294530 0.535194650 0.068971130 C13 C 0.479640860 0.425202580 0.056000840 C14 C 0.210143830 0.480764150 0.015573510 C15 C 0.402112690 0.398049370 0.029084770 C16 C 0.235443220 0.369815520 0.094579420 C17 C 0.237975200 0.404422370 0.207952650 C18 C 0.436374920 0.506763840 0.135745610 C19 C 0.360021170 0.479661400 0.108880820 C20 C 0.496763380 0.479530930 0.109304450 C21 C 0.638543050 0.482050010 0.112328900 C22 C 0.619786540 0.422533400 0.053938650 C23 C 0.139742820 0.174853120 0.228685290 C24 C 0.158488800 0.234377540 0.287071200 C25 C 0.045285380 0.730218980 -0.066021490 C26 C 0.026525360 0.670696730 -0.124408730 N1 N 0.066098640 0.598597550 -0.111671770 N2 N 0.099262810 0.703847480 -0.008420810 N3 N 0.541536570 0.399705450 0.031264730 N4 N 0.574705850 0.504945340 0.134523630 N5 N 0.156803440 0.201216900 0.171306420 N6 N 0.189970500 0.306466200 0.274555800 O1 O 0.670180780 0.397708470 0.029816360 O2 O 0.704560530 0.506819580 0.136844040 O3 O 0.112056620 0.109724280 0.232997280 O4 O 0.146411430 0.218844150 0.340023150 O5 O 0.014764830 0.795344490 -0.070507230 O6 O -0.019630980 0.686228860 -0.177536840 H1 H 0.242238390 0.359958900 -0.008855990 H2 H 0.143301220 0.458988310 -0.086195640 H3 H 0.204062220 0.651827760 0.102983860 H4 H 0.190248650 0.253199640 0.060345240 H5 H 0.300547450 0.545007370 0.172680550 H6 H 0.389487550 0.355992840 -0.012175950 H7 H 0.251014700 0.446044990 0.249523240 H8 H 0.450259230 0.548818660 0.177011350 H9 H 0.144135720 0.161352020 0.133263250 H10 H 0.202020990 0.345077410 0.313488990 H11 H 0.587976570 0.544180190 0.173016970 H12 H 0.530079230 0.360467950 -0.007221170 H13 H 0.053129350 0.559985670 -0.150607390 H14 H 0.111026920 0.743710860 0.029620810 #END data_TH5_00136 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.9619 _cell_length_b 12.5289 _cell_length_c 28.5021 _cell_angle_alpha 90.0 _cell_angle_beta 130.7305 _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 0.186778460 0.818776090 0.908342310 C2 C -0.217518980 0.987182400 0.892750750 C3 C 0.345408300 0.661595780 0.986943550 C4 C 0.330373750 0.562081060 1.005594100 C5 C -0.112070800 0.836898480 0.872320840 C6 C 0.164168770 0.513134060 0.971957540 C7 C -0.051318160 1.036131460 0.926385230 C8 C 0.012824350 0.563652010 0.919636560 C9 C 0.098905110 0.797165590 0.840926540 C10 C 0.085120610 0.984875410 0.932936200 C11 C -0.120821080 0.728190320 0.846090480 C12 C 0.028853020 0.661864050 0.901553470 C13 C 0.069138790 0.795717800 0.750113610 C14 C 0.195358960 0.710898500 0.935250110 C15 C 0.167261930 0.820922060 0.812725800 C16 C 0.054431900 0.885934620 0.906017350 C17 C -0.247463860 0.886925080 0.865629380 C18 C -0.165326520 0.722988880 0.745415700 C19 C -0.067603680 0.748133630 0.807228170 C20 C -0.097070980 0.746777840 0.716475630 C21 C -0.135522700 0.742983670 0.621296750 C22 C 0.046550210 0.796598800 0.658145150 C23 C -0.152245950 1.193343650 0.949006620 C24 C -0.334310140 1.139716800 0.912165690 C25 C 0.295553530 0.357460390 1.042903390 C26 C 0.477622750 0.411084080 1.079753800 N1 N 0.477354590 0.508958810 1.057339120 N2 N 0.155393360 0.414142300 0.992181500 N3 N 0.131878920 0.817932030 0.719461760 N4 N -0.190097640 0.723131640 0.654299370 N5 N -0.027431540 1.135880430 0.952575260 N6 N -0.349389120 1.041064070 0.887416260 O1 O 0.109787600 0.818334290 0.634855060 O2 O -0.223957140 0.720034900 0.567311220 O3 O -0.121361370 1.279638650 0.973024410 O4 O -0.455101280 1.181327510 0.905496710 O5 O 0.277228250 0.271821300 1.057520320 O6 O 0.610983660 0.370125950 1.125075890 H1 H 0.316012570 0.856838530 0.934496660 H2 H 0.474691370 0.698799570 1.013304540 H3 H -0.115213500 0.525077370 0.893923320 H4 H 0.213294150 1.023458060 0.959068880 H5 H -0.250060330 0.690134980 0.819936630 H6 H 0.295790310 0.858800560 0.838347380 H7 H -0.376611330 0.849727590 0.839684130 H8 H -0.294128770 0.685099000 0.718958140 H9 H 0.091886970 1.172224600 0.976996520 H10 H -0.470105160 1.006707870 0.863264120 H11 H -0.310315920 0.687776380 0.629407170 H12 H 0.251702390 0.853271250 0.743150000 H13 H 0.598268460 0.543326310 1.082101100 H14 H 0.036267720 0.377810690 0.968359800 #END data_TH5_00137 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.7659 _cell_length_b 9.9001 _cell_length_c 30.3666 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.522005250 0.241012320 0.161005190 C2 C 0.311804240 0.238819110 0.123865260 C3 C 0.606405430 0.112154060 0.110374970 C4 C 0.635026840 0.098117630 0.068407790 C5 C 0.426357670 0.317616590 0.116450230 C6 C 0.614984290 0.184151330 0.034142450 C7 C 0.331845500 0.152789380 0.158131360 C8 C 0.566298000 0.284308330 0.041808100 C9 C 0.535674620 0.389891590 0.170951500 C10 C 0.399648230 0.149417880 0.171558940 C11 C 0.484911220 0.400236170 0.097589860 C12 C 0.538305910 0.297459250 0.083326840 C13 C 0.573527980 0.581924310 0.212763240 C14 C 0.558385720 0.211271810 0.117654350 C15 C 0.564464510 0.442071440 0.208814280 C16 C 0.446435650 0.231429050 0.150777550 C17 C 0.359543380 0.321573390 0.102989980 C18 C 0.524352440 0.614229680 0.140251080 C19 C 0.515593600 0.476082090 0.136624990 C20 C 0.553481360 0.667959290 0.178499560 C21 C 0.591568210 0.869924460 0.219991720 C22 C 0.613526170 0.775677170 0.257526770 C23 C 0.214700610 0.067561690 0.167385000 C24 C 0.192746970 0.161796040 0.129844590 C25 C 0.693031450 0.071514110 -0.018226830 C26 C 0.714983280 -0.022739490 0.019308730 N1 N 0.683605950 -0.000096310 0.059299950 N2 N 0.644780220 0.166560460 -0.007076990 N3 N 0.602283720 0.639750000 0.250210910 N4 N 0.563447920 0.806413040 0.183837610 N5 N 0.282658880 0.072230880 0.177962310 N6 N 0.243835110 0.238890430 0.111587000 O1 O 0.638792120 0.818119340 0.290971210 O2 O 0.598551770 0.990881970 0.222162130 O3 O 0.175078570 -0.005176500 0.186172230 O4 O 0.134836620 0.167555000 0.117352180 O5 O 0.716494650 0.062547280 -0.054814830 O6 O 0.756730320 -0.110241540 0.013991870 H1 H 0.537588100 0.174115360 0.187649460 H2 H 0.622274920 0.045036590 0.136673790 H3 H 0.551135160 0.350383910 0.015056110 H4 H 0.414634990 0.082455010 0.198117770 H5 H 0.469323160 0.467130390 0.070946150 H6 H 0.580157150 0.376354540 0.235530800 H7 H 0.343500520 0.387811840 0.076499500 H8 H 0.509007470 0.681713850 0.113920060 H9 H 0.296372750 0.009589330 0.202757320 H10 H 0.228605550 0.300492060 0.086890090 H11 H 0.549225690 0.869813900 0.159371140 H12 H 0.617006360 0.578894250 0.275232560 H13 H 0.698579870 -0.062987830 0.083716070 H14 H 0.630813810 0.227933470 -0.032148030 #END data_TH5_00138 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.317 _cell_length_b 19.1191 _cell_length_c 12.3867 _cell_angle_alpha 67.9921 _cell_angle_beta 104.9359 _cell_angle_gamma 49.6636 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.932283100 0.272495310 0.460037600 C2 C 1.444807570 -0.115946060 0.661425850 C3 C 0.781027180 0.288358560 0.579418230 C4 C 0.811436890 0.243825390 0.717727980 C5 C 1.291143090 0.041828800 0.673249370 C6 C 0.999917670 0.146891680 0.872003600 C7 C 1.256330700 -0.019012550 0.507149050 C8 C 1.158187050 0.094386890 0.888131640 C9 C 0.996475360 0.319113970 0.461432350 C10 C 1.084419940 0.109105230 0.435820220 C11 C 1.281109160 0.093097310 0.745557900 C12 C 1.126875790 0.138895230 0.750989160 C13 C 0.969656300 0.468944630 0.352075180 C14 C 0.938053080 0.236006190 0.596434050 C15 C 0.888926380 0.441867410 0.330071840 C16 C 1.102324490 0.138936650 0.518695530 C17 C 1.461580450 -0.084866830 0.744540670 C18 C 1.266090030 0.247896580 0.638774590 C19 C 1.185300540 0.222003380 0.615985160 C20 C 1.158142380 0.372008360 0.506346460 C21 C 1.139309140 0.521917530 0.400850500 C22 C 0.932833970 0.628105090 0.231851370 C23 C 1.405911910 -0.177097670 0.487724270 C24 C 1.612380960 -0.283290370 0.656737760 C25 C 0.878242750 0.150384990 1.004260320 C26 C 0.671773950 0.256564240 0.835259580 N1 N 0.658305700 0.293276870 0.707385050 N2 N 1.023418760 0.105501540 1.006238540 N3 N 0.867537740 0.591014240 0.223806120 N4 N 1.232667460 0.403231700 0.522651510 N5 N 1.246668460 -0.054304110 0.428887140 N6 N 1.611775860 -0.242073070 0.727734890 O1 O 0.835339020 0.736146750 0.114850530 O2 O 1.213813560 0.541502920 0.424651650 O3 O 1.385387170 -0.200041700 0.412330090 O4 O 1.763866770 -0.394711710 0.722162590 O5 O 0.910312120 0.109478440 1.126239930 O6 O 0.531832390 0.304109380 0.816441540 H1 H 0.785728300 0.347866810 0.340076060 H2 H 0.634537760 0.363435070 0.460549290 H3 H 1.303508020 0.019384370 1.008116140 H4 H 0.939225190 0.183413800 0.316341290 H5 H 1.427671100 0.017719130 0.865518350 H6 H 0.742893080 0.517596960 0.210144710 H7 H 1.608193500 -0.160629910 0.863911230 H8 H 1.411876330 0.173546320 0.757693050 H9 H 1.111581790 0.014652700 0.317397510 H10 H 1.748897800 -0.313117350 0.839068940 H11 H 1.368596330 0.334227240 0.633332270 H12 H 0.731253630 0.662004660 0.111672730 H13 H 0.521366520 0.363312840 0.596785830 H14 H 1.158687260 0.035551620 1.118450820 #END data_TH5_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 14.6974 _cell_length_b 19.531 _cell_length_c 21.8137 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.645989280 0.900865460 0.675376990 C2 C 0.524242260 1.097148780 0.638802380 C3 C 0.721169170 0.836932710 0.583758490 C4 C 0.787422670 0.837311360 0.537568800 C5 C 0.653465990 1.024070500 0.656062430 C6 C 0.845677900 0.893684150 0.531122150 C7 C 0.465986680 1.040777400 0.645251050 C8 C 0.837738680 0.949737920 0.570857110 C9 C 0.703245660 0.914313510 0.732625430 C10 C 0.501959680 0.975686450 0.657183160 C11 C 0.753802270 1.005196170 0.663446150 C12 C 0.772158620 0.948943670 0.616317370 C13 C 0.758854920 0.896470310 0.835099590 C14 C 0.713799320 0.892468390 0.622776450 C15 C 0.701684890 0.877277060 0.786651100 C16 C 0.595105450 0.967596830 0.662521300 C17 C 0.618534160 1.088491120 0.644280100 C18 C 0.818248010 0.990084570 0.773754660 C19 C 0.761604060 0.970789790 0.726168320 C20 C 0.817105520 0.952845640 0.828655030 C21 C 0.877159320 0.937087150 0.933977240 C22 C 0.813345890 0.875331880 0.941037760 C23 C 0.330056830 1.113469850 0.627775020 C24 C 0.393874880 1.175222280 0.620705020 C25 C 0.924275440 0.839476560 0.442978470 C26 C 0.860454150 0.777724710 0.450037510 N1 N 0.797733710 0.782674210 0.497024430 N2 N 0.910581040 0.891876150 0.484535390 N3 N 0.759964360 0.860905600 0.890513570 N4 N 0.872802000 0.970114800 0.878030180 N5 N 0.372648500 1.051752690 0.639444630 N6 N 0.485496550 1.160952560 0.626958100 O1 O 0.810411070 0.841991360 0.987596790 O2 O 0.927399290 0.955187880 0.974649900 O3 O 0.248492930 1.118874190 0.623384540 O4 O 0.365480620 1.232072560 0.610416860 O5 O 0.982150270 0.841714810 0.403758180 O6 O 0.865150910 0.728518220 0.416694400 H1 H 0.600689900 0.857032730 0.680390360 H2 H 0.676414050 0.793039200 0.588357970 H3 H 0.883172140 0.993122620 0.565473320 H4 H 0.456268350 0.932385160 0.662093490 H5 H 0.799095830 1.049032270 0.658432470 H6 H 0.656848230 0.833553960 0.792111710 H7 H 0.663034980 1.132466570 0.639211280 H8 H 0.863595060 1.033643600 0.769237830 H9 H 0.329725090 1.011529300 0.643990000 H10 H 0.526711260 1.202143440 0.622185200 H11 H 0.915238300 1.010704680 0.874054660 H12 H 0.718262860 0.820079650 0.895848240 H13 H 0.756144340 0.741604270 0.501109070 H14 H 0.953135000 0.932219350 0.479313280 #END data_TH5_00140 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 24.2449 _cell_length_b 11.586 _cell_length_c 12.9849 _cell_angle_alpha 90.0 _cell_angle_beta 49.6832 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.056155370 0.541424900 0.069457720 C2 C -0.146101790 0.389612410 0.406889980 C3 C 0.055772290 0.669619970 -0.094679800 C4 C 0.028669800 0.767621030 -0.112036390 C5 C -0.063754460 0.549603730 0.293504290 C6 C -0.021584280 0.838987710 -0.001515310 C7 C -0.095847630 0.318244540 0.296372680 C8 C -0.044789990 0.812426010 0.126478310 C9 C 0.085307880 0.593006550 0.134327430 C10 C -0.029148840 0.363162980 0.183828920 C11 C -0.036851270 0.673503160 0.274002160 C12 C -0.017767940 0.715533270 0.142714640 C13 C 0.171500060 0.629419850 0.165124380 C14 C 0.032578070 0.644038910 0.031993200 C15 C 0.153168880 0.575373300 0.094326580 C16 C -0.013410060 0.478107780 0.182785640 C17 C -0.129711490 0.505975820 0.404985650 C18 C 0.052607490 0.718169600 0.315491060 C19 C 0.034962230 0.664499090 0.245051770 C20 C 0.121244880 0.700779900 0.275650930 C21 C 0.207739420 0.741663850 0.312558250 C22 C 0.262790870 0.663488650 0.191484140 C23 C -0.178371570 0.149981190 0.408089220 C24 C -0.233426550 0.228165520 0.529153160 C25 C -0.027981220 0.969694190 -0.144797590 C26 C 0.027065860 0.891509460 -0.265867020 N1 N 0.050236240 0.797324240 -0.237508540 N2 N -0.047113610 0.935570300 -0.023414440 N3 N 0.239138500 0.614566330 0.129028600 N4 N 0.141785490 0.752798000 0.343138510 N5 N -0.114425720 0.203037990 0.302609860 N6 N -0.211772080 0.341284240 0.516701510 O1 O 0.322427570 0.646396220 0.154115820 O2 O 0.221516750 0.789715800 0.376042410 O3 O -0.190499650 0.049337600 0.405972820 O4 O -0.291425820 0.192663320 0.627891110 O5 O -0.052578640 1.054809410 -0.155697560 O6 O 0.048324610 0.911479480 -0.377631700 H1 H 0.095230840 0.485929710 -0.016478040 H2 H 0.094658220 0.614945220 -0.180899020 H3 H -0.083710860 0.868239190 0.211369700 H4 H 0.009372920 0.307180310 0.098796920 H5 H -0.075930200 0.728990980 0.359943420 H6 H 0.192468940 0.520300050 0.008908150 H7 H -0.168992360 0.560484260 0.491064270 H8 H 0.014100900 0.773576010 0.401193410 H9 H -0.078679200 0.150441180 0.223554770 H10 H -0.248608040 0.391765220 0.597258530 H11 H 0.106067470 0.804575000 0.423152930 H12 H 0.275999040 0.563268810 0.049423440 H13 H 0.086492280 0.746597180 -0.318270450 H14 H -0.083431200 0.987923750 0.055440740 #END data_TH5_00141 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.17 _cell_length_b 14.4528 _cell_length_c 10.5385 _cell_angle_alpha 115.7446 _cell_angle_beta 107.3856 _cell_angle_gamma 95.2646 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.889169200 0.838307200 0.269049980 C2 C 0.555433730 0.924535050 0.214062550 C3 C 0.904706000 0.673649950 0.308753230 C4 C 0.861599630 0.564387210 0.251380560 C5 C 0.681350550 0.815572320 0.121209340 C6 C 0.767607800 0.503759490 0.109659960 C7 C 0.649425190 0.985165150 0.355780540 C8 C 0.716621810 0.552331600 0.025166310 C9 C 0.918443170 0.840457750 0.138883150 C10 C 0.760005420 0.960596300 0.379963060 C11 C 0.715216000 0.726103460 0.006765650 C12 C 0.759706120 0.660214300 0.082641790 C13 C 1.036514780 0.888059140 0.019155010 C14 C 0.853869450 0.720951170 0.224617170 C15 C 1.023980450 0.894372050 0.150394880 C16 C 0.775511230 0.876310220 0.263184540 C17 C 0.571920470 0.839271500 0.096371350 C18 C 0.835897240 0.773064770 -0.133189660 C19 C 0.824280060 0.779723690 -0.003093570 C20 C 0.942520950 0.827438000 -0.122563980 C21 C 1.059830610 0.873656400 -0.252610290 C22 C 1.162795240 0.940067360 -0.097362410 C23 C 0.524038920 1.100334860 0.458114510 C24 C 0.421070120 1.033909980 0.302870220 C25 C 0.771153270 0.339545370 0.130635580 C26 C 0.874111440 0.405962500 0.285890660 N1 N 0.909628040 0.512779800 0.331542590 N2 N 0.727551900 0.395335620 0.057012170 N3 N 1.140967020 0.940829340 0.024413720 N4 N 0.958884890 0.823400220 -0.250116500 N5 N 0.629044700 1.069255500 0.469592820 N6 N 0.446973990 0.951813040 0.195062350 O1 O 1.255975750 0.988014080 -0.083598900 O2 O 1.067238160 0.866260370 -0.368188010 O3 O 0.513310370 1.174373260 0.562239410 O4 O 0.324551380 1.052599540 0.277662560 O5 O 0.731557930 0.245272310 0.077434860 O6 O 0.920286320 0.367026130 0.362045890 H1 H 0.962253430 0.885451960 0.379248410 H2 H 0.977504090 0.719861180 0.418581450 H3 H 0.643896630 0.504678610 -0.084415040 H4 H 0.832183650 1.008030320 0.490097680 H5 H 0.642126420 0.678964080 -0.103429020 H6 H 1.097285990 0.941518920 0.259550450 H7 H 0.498581250 0.792841890 -0.012909280 H8 H 0.763678730 0.726357960 -0.243445930 H9 H 0.696087280 1.113762330 0.572543900 H10 H 0.378265210 0.908747710 0.093337140 H11 H 0.891794190 0.779935350 -0.353250580 H12 H 1.209622890 0.984928230 0.125962730 H13 H 0.977542120 0.555526550 0.434072130 H14 H 0.659726550 0.350516590 -0.045147700 #END data_TH5_00142 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 18.8801 _cell_length_b 15.5511 _cell_length_c 10.9151 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.316087400 0.781710020 0.618849930 C2 C 0.492944270 0.900158160 0.435791030 C3 C 0.198159920 0.868124570 0.628503070 C4 C 0.143165170 0.908440700 0.564221970 C5 C 0.381382680 0.825455120 0.435677040 C6 C 0.143165160 0.908441170 0.435792500 C7 C 0.492946150 0.900155380 0.564219230 C8 C 0.198160870 0.868127940 0.371510090 C9 C 0.314644920 0.691183690 0.564337310 C10 C 0.436693000 0.862488430 0.628504370 C11 C 0.316088350 0.781711170 0.381163190 C12 C 0.252233060 0.828492450 0.435675200 C13 C 0.312196800 0.536532330 0.564222460 C14 C 0.252232300 0.828490480 0.564336830 C15 C 0.313429700 0.614513750 0.628502500 C16 C 0.381383540 0.825454110 0.564337380 C17 C 0.436690160 0.862492390 0.371507720 C18 C 0.313437600 0.614513000 0.371512540 C19 C 0.314647560 0.691183530 0.435675410 C20 C 0.312201790 0.536531910 0.435793630 C21 C 0.309670210 0.377123450 0.429664560 C22 C 0.309667330 0.377123880 0.570352870 C23 C 0.607950100 0.977141120 0.570347530 C24 C 0.607944910 0.977151220 0.429657480 C25 C 0.030752230 0.990874690 0.429663770 C26 C 0.030755310 0.990880050 0.570353450 N1 N 0.087406960 0.949324520 0.624400520 N2 N 0.087407210 0.949327050 0.375615460 N3 N 0.310942700 0.457464980 0.624401520 N4 N 0.310955140 0.457464310 0.375615350 N5 N 0.549985220 0.938348290 0.624395100 N6 N 0.549984760 0.938346990 0.375612870 O1 O 0.308623800 0.311300510 0.628957040 O2 O 0.308616370 0.311300490 0.371060620 O3 O 0.655443050 1.008915810 0.628953050 O4 O 0.655428990 1.008943560 0.371050290 O5 O -0.015655350 1.024931520 0.371057260 O6 O -0.015645890 1.024948970 0.628960830 H1 H 0.316089360 0.781709550 0.718713040 H2 H 0.197656740 0.868489810 0.727921020 H3 H 0.197659050 0.868498230 0.272092140 H4 H 0.437207250 0.862833120 0.727922310 H5 H 0.316091640 0.781714390 0.281300070 H6 H 0.313414590 0.613802100 0.727920630 H7 H 0.437204470 0.862835410 0.272089670 H8 H 0.313431300 0.613800920 0.272094420 H9 H 0.550726320 0.938837100 0.717137770 H10 H 0.550719830 0.938845270 0.282870170 H11 H 0.310939010 0.456438810 0.282872510 H12 H 0.310928280 0.456440220 0.717144300 H13 H 0.086689670 0.949865500 0.717143380 H14 H 0.086684750 0.949860610 0.282872600 #END data_TH5_00143 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.5231 _cell_length_b 10.8509 _cell_length_c 17.745 _cell_angle_alpha 102.5391 _cell_angle_beta 102.3678 _cell_angle_gamma 94.9235 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.560767300 0.490836670 0.728635760 C2 C 0.603539330 0.333023770 0.933406160 C3 C 0.704695150 0.726906210 0.752165260 C4 C 0.862558580 0.817802940 0.780105620 C5 C 0.729048940 0.400304870 0.832738410 C6 C 1.031988060 0.781935490 0.811761580 C7 C 0.434108930 0.368886260 0.901749350 C8 C 1.043730100 0.655135020 0.815512530 C9 C 0.621225060 0.388633830 0.669096730 C10 C 0.412511860 0.420782210 0.835130620 C11 C 0.874332340 0.424455170 0.787222610 C12 C 0.887245940 0.566036100 0.787807120 C13 C 0.601783330 0.239991000 0.544462850 C14 C 0.717510920 0.601967910 0.756092450 C15 C 0.526864070 0.332880630 0.591478070 C16 C 0.559313750 0.436235170 0.801025410 C17 C 0.751556360 0.349015340 0.898477880 C18 C 0.865885950 0.261097510 0.654823850 C19 C 0.790957830 0.352697490 0.700810460 C20 C 0.771205720 0.204116540 0.576119790 C21 C 0.759105460 0.049233050 0.449130670 C22 C 0.573507300 0.088528700 0.414452770 C23 C 0.296793670 0.301185930 1.004023880 C24 C 0.482405510 0.261910280 1.038707670 C25 C 1.189418840 1.002743140 0.838017430 C26 C 1.003812300 1.042036480 0.803345340 N1 N 0.857245210 0.944977870 0.777543220 N2 N 1.185452660 0.875499050 0.838866460 N3 N 0.512378390 0.180821980 0.465893830 N4 N 0.840571960 0.111324370 0.527219250 N5 N 0.290628790 0.351275420 0.938399780 N6 N 0.618832820 0.281794540 0.999718980 O1 O 0.487856850 0.041645370 0.346948070 O2 O 0.828093350 -0.030370900 0.410512230 O3 O 0.166108160 0.288870860 1.032424190 O4 O 0.506365190 0.216888420 1.096009700 O5 O 1.328393200 1.078263590 0.862699050 O6 O 0.988147300 1.150296390 0.799147810 H1 H 0.429021360 0.518723600 0.704021600 H2 H 0.574206900 0.755664120 0.727768250 H3 H 1.175553310 0.628365050 0.840129600 H4 H 0.280777860 0.448237790 0.811090300 H5 H 1.006072270 0.396564300 0.811840870 H6 H 0.395622160 0.359967260 0.566398200 H7 H 0.882134550 0.320938080 0.923445780 H8 H 0.996946070 0.232641340 0.678756480 H9 H 0.167445050 0.376722260 0.916203300 H10 H 0.740357660 0.255455700 1.023246740 H11 H 0.962792040 0.084437450 0.549252120 H12 H 0.389896320 0.205736290 0.442209000 H13 H 0.735850190 0.972313770 0.754853630 H14 H 1.308763180 0.851031500 0.861887980 #END data_TH5_00144 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 23.8176 _cell_length_b 10.8801 _cell_length_c 21.546 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.321544080 0.780333260 0.907105830 C2 C 0.399375030 0.594756090 1.061189600 C3 C 0.326770950 1.019241220 0.904981920 C4 C 0.360606290 1.124568940 0.903720880 C5 C 0.403041930 0.701580750 0.963529630 C6 C 0.419230400 1.113182190 0.903196300 C7 C 0.340751330 0.606138240 1.061713640 C8 C 0.444080380 0.996456280 0.903934150 C9 C 0.343326660 0.709122890 0.850887300 C10 C 0.313229910 0.665708400 1.012733650 C11 C 0.430040730 0.759258420 0.906135610 C12 C 0.410373510 0.892984070 0.905180600 C13 C 0.338080980 0.595693300 0.755233600 C14 C 0.351643420 0.904391400 0.905704860 C15 C 0.311410720 0.658585500 0.803727770 C16 C 0.344312370 0.712986270 0.964055210 C17 C 0.430541250 0.642929140 1.011684440 C18 C 0.428718240 0.635787550 0.802680730 C19 C 0.402056690 0.697711180 0.850362620 C20 C 0.396704480 0.584298600 0.754710800 C21 C 0.394041590 0.466858910 0.656086420 C22 C 0.329821890 0.479337490 0.656660290 C23 C 0.334226770 0.496533470 1.162397920 C24 C 0.398448080 0.484074510 1.161826710 C25 C 0.431212830 1.339604330 0.901145670 C26 C 0.366992350 1.352078020 0.901725350 N1 N 0.337692290 1.242479160 0.902959520 N2 N 0.451255070 1.220422340 0.901944450 N3 N 0.307902500 0.543045610 0.706574530 N4 N 0.421464990 0.520968460 0.705563180 N5 N 0.311434660 0.556850480 1.111890080 N6 N 0.424996050 0.534792060 1.110872340 O1 O 0.300815990 0.436261810 0.616186740 O2 O 0.418538160 0.413406460 0.615129290 O3 O 0.305935330 0.456228440 1.204195520 O4 O 0.423661710 0.433403260 1.203151910 O5 O 0.461757590 1.428125960 0.900085620 O6 O 0.344032660 1.450992150 0.901154700 H1 H 0.275959540 0.789184330 0.907514570 H2 H 0.281430700 1.029069150 0.905376860 H3 H 0.489502670 0.988656380 0.903520210 H4 H 0.267832050 0.674030990 1.013590320 H5 H 0.475625090 0.750401740 0.905730980 H6 H 0.266005250 0.666884060 0.803692130 H7 H 0.475905790 0.633620740 1.011727530 H8 H 0.474074870 0.626443170 0.801836330 H9 H 0.269076220 0.564358110 1.112913300 H10 H 0.467306620 0.525869770 1.111140490 H11 H 0.463764090 0.511993230 0.704549930 H12 H 0.265533080 0.550514410 0.706320570 H13 H 0.295417180 1.252161710 0.903334770 H14 H 0.493648480 1.213660890 0.901554710 #END data_TH5_00145 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.2264 _cell_length_b 15.8799 _cell_length_c 27.4247 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.283849250 0.031098870 0.660591070 C2 C -0.004622640 -0.063938760 0.589346820 C3 C 0.465945500 0.029025540 0.611448380 C4 C 0.523478580 0.055936180 0.570097560 C5 C 0.131320660 0.042868470 0.603316760 C6 C 0.472336840 0.108009620 0.535691840 C7 C 0.046515580 -0.116011090 0.623753380 C8 C 0.363607810 0.133224670 0.542600210 C9 C 0.245214800 0.114700120 0.682196250 C10 C 0.140684850 -0.088244560 0.648034170 C11 C 0.189199020 0.127471440 0.596915820 C12 C 0.307423980 0.106372390 0.583513450 C13 C 0.216229790 0.219799510 0.744025380 C14 C 0.358658920 0.054206210 0.617981840 C15 C 0.256421150 0.140765090 0.730053180 C16 C 0.182553060 -0.009298630 0.637784660 C17 C 0.038350970 0.015957570 0.579184240 C18 C 0.154074380 0.244962220 0.661208470 C19 C 0.193976760 0.166866880 0.647728900 C20 C 0.165081300 0.271870760 0.709620920 C21 C 0.132822270 0.382644300 0.771740530 C22 C 0.188849730 0.325601180 0.809429530 C23 C -0.091233510 -0.228536150 0.610971630 C24 C -0.147248510 -0.171495300 0.573276770 C25 C 0.639825620 0.112209040 0.484716140 C26 C 0.695846530 0.055159020 0.522404380 N1 N 0.631728440 0.032389050 0.561750530 N2 N 0.532659990 0.133261060 0.495101460 N3 N 0.225401480 0.249109730 0.791773270 N4 N 0.126315380 0.349978140 0.725126940 N5 N 0.000949810 -0.194994200 0.632716480 N6 N -0.098117330 -0.094120400 0.566069610 O1 O 0.199871330 0.346553010 0.851458100 O2 O 0.097184550 0.451124970 0.782368080 O3 O -0.125793720 -0.297729740 0.620722500 O4 O -0.228468190 -0.193170490 0.551618650 O5 O 0.686645440 0.136662500 0.448638890 O6 O 0.789335940 0.032074920 0.517724120 H1 H 0.323612930 -0.009392890 0.687344310 H2 H 0.506294530 -0.011274820 0.637862560 H3 H 0.324777680 0.173541350 0.515745570 H4 H 0.179647240 -0.129047470 0.674603000 H5 H 0.149428780 0.167958690 0.570162260 H6 H 0.295882480 0.100939810 0.756970830 H7 H -0.001865470 0.055776930 0.552486740 H8 H 0.114345100 0.285754050 0.634860480 H9 H 0.036975920 -0.233302380 0.657471690 H10 H -0.135943110 -0.057223930 0.541129690 H11 H 0.089192230 0.388278750 0.700691860 H12 H 0.262138340 0.212200900 0.817028680 H13 H 0.669746960 -0.005214120 0.586275000 H14 H 0.496821770 0.170873590 0.469937610 #END data_TH5_00146 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.6775 _cell_length_b 20.1007 _cell_length_c 16.2118 _cell_angle_alpha 90.0 _cell_angle_beta 131.0683 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.076341040 0.249055620 0.380109210 C2 C 0.066375070 0.114377070 0.169366380 C3 C -0.108994510 0.354923200 0.291224210 C4 C -0.269014430 0.381576760 0.213933670 C5 C -0.050997990 0.161152220 0.242090930 C6 C -0.406405810 0.339149760 0.147047690 C7 C 0.203768580 0.156801720 0.236254150 C8 C -0.383920390 0.270025070 0.157379960 C9 C 0.055348290 0.202845340 0.445182570 C10 C 0.213417090 0.201643450 0.306432810 C11 C -0.177930460 0.170534680 0.256321840 C12 C -0.225557210 0.244137930 0.233870660 C13 C 0.119009350 0.154618290 0.604792130 C14 C -0.087917880 0.286641630 0.300879070 C15 C 0.155610310 0.200153310 0.557757130 C16 C 0.086641740 0.203654770 0.309097780 C17 C -0.061518040 0.116746720 0.172585890 C18 C -0.119301230 0.115250440 0.423918980 C19 C -0.082287880 0.160339660 0.378176280 C20 C -0.018374230 0.112188040 0.537907600 C21 C 0.040804010 0.060497060 0.699296110 C22 C 0.191305340 0.106975950 0.772565410 C23 C 0.331203200 0.110561780 0.164439060 C24 C 0.180684630 0.064090820 0.091157670 C25 C -0.599500840 0.435021500 0.054273220 C26 C -0.448992160 0.481498630 0.127538380 N1 N -0.297160350 0.450013460 0.200844660 N2 N -0.563306130 0.367827010 0.071275890 N3 N 0.215994620 0.149863010 0.717765900 N4 N -0.050134610 0.067667440 0.588200340 N5 N 0.328091970 0.152746270 0.230381800 N6 N 0.061949920 0.070560010 0.100818450 O1 O 0.281144730 0.105826600 0.871045290 O2 O 0.005242640 0.020634240 0.736733700 O3 O 0.443824990 0.109984890 0.164003730 O4 O 0.167895170 0.024803580 0.029659910 O5 O -0.739216970 0.456083590 -0.013257830 O6 O -0.463312060 0.541282630 0.121039540 H1 H 0.183175330 0.282044390 0.432118050 H2 H -0.003472650 0.388203280 0.342603530 H3 H -0.491109310 0.237619720 0.105201260 H4 H 0.320312630 0.234270860 0.357873390 H5 H -0.284758890 0.137543470 0.204310390 H6 H 0.262254070 0.232777160 0.610268230 H7 H -0.167332230 0.083687330 0.120475300 H8 H -0.225356260 0.082182240 0.372877840 H9 H 0.428088230 0.183070800 0.278205970 H10 H -0.036494340 0.039615610 0.052032640 H11 H -0.148925870 0.036709870 0.540959060 H12 H 0.315633950 0.180180480 0.767124010 H13 H -0.199142770 0.481280890 0.248557650 H14 H -0.663720970 0.337819430 0.022396200 #END data_TH5_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,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.6554 _cell_length_b 19.5284 _cell_length_c 17.4383 _cell_angle_alpha 90.0 _cell_angle_beta 78.7059 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.247522570 0.518858430 0.745442110 C2 C 0.201457550 0.394468540 0.553786050 C3 C 0.230792530 0.460720060 0.881879270 C4 C 0.258205540 0.409134150 0.927428620 C5 C 0.289702670 0.431815810 0.644301170 C6 C 0.323978140 0.363457320 0.893667900 C7 C 0.135686370 0.440146450 0.587544100 C8 C 0.362404500 0.369317320 0.814322190 C9 C 0.333445260 0.554700220 0.711602520 C10 C 0.147230080 0.481861450 0.650099160 C11 C 0.369248580 0.434323400 0.682959630 C12 C 0.334955770 0.420377500 0.769790910 C13 C 0.432591480 0.649012240 0.678227320 C14 C 0.269065490 0.466137750 0.803613080 C15 C 0.349708300 0.624297120 0.711940290 C16 C 0.223811870 0.477575160 0.678121640 C17 C 0.278844920 0.390456770 0.582544920 C18 C 0.481318800 0.532898490 0.644376350 C19 C 0.399336320 0.508941310 0.677777980 C20 C 0.498362490 0.603336550 0.644461720 C21 C 0.603639710 0.698411280 0.608487730 C22 C 0.531589460 0.748447260 0.645474000 C23 C 0.041654210 0.403798190 0.495810950 C24 C 0.113701620 0.353754560 0.458834450 C25 C 0.315843640 0.302548650 1.019708790 C26 C 0.243787350 0.352582560 1.056690800 N1 N 0.221797170 0.401409230 1.006564040 N2 N 0.349206380 0.312926140 0.941165100 N3 N 0.452432350 0.718654030 0.677001240 N4 N 0.579839700 0.630173410 0.611589500 N5 N 0.059781080 0.442433390 0.557068760 N6 N 0.187191530 0.353953600 0.491670370 O1 O 0.543750930 0.809448850 0.646688630 O2 O 0.675830780 0.717726260 0.578901360 O3 O -0.025884360 0.408741730 0.472664580 O4 O 0.106183510 0.316999430 0.404888500 O5 O 0.341187680 0.257444140 1.057007310 O6 O 0.209092360 0.349158770 1.124798510 H1 H 0.196379020 0.554375650 0.771691580 H2 H 0.179829320 0.495817930 0.908584260 H3 H 0.413267850 0.333695290 0.788758120 H4 H 0.095908210 0.517047350 0.675816300 H5 H 0.420388480 0.398804890 0.656705720 H6 H 0.299250430 0.660089530 0.737925060 H7 H 0.329354450 0.354926760 0.555992690 H8 H 0.532688460 0.497974780 0.618083500 H9 H 0.011703460 0.475173940 0.580845250 H10 H 0.234103170 0.320719170 0.466695490 H11 H 0.627993330 0.597814650 0.586988530 H12 H 0.405591690 0.752263790 0.701158270 H13 H 0.174219100 0.434009770 1.031761770 H14 H 0.396628160 0.279561960 0.917606620 #END data_TH5_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 13.7339 _cell_length_b 33.3605 _cell_length_c 11.492 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.236568900 0.896130910 0.023132980 C2 C 0.252348340 0.780987010 -0.144982210 C3 C 0.150427070 0.953899350 -0.088999640 C4 C 0.065131250 0.968136760 -0.141612680 C5 C 0.166564810 0.832273460 -0.039453890 C6 C -0.019123010 0.944418540 -0.142168570 C7 C 0.336603220 0.804704090 -0.144423290 C8 C -0.018168630 0.906437720 -0.090115320 C9 C 0.200714000 0.885778990 0.145418250 C10 C 0.335559250 0.842447220 -0.090935310 C11 C 0.080638790 0.852234710 0.022103760 C12 C 0.066327610 0.892616940 -0.038386550 C13 C 0.200492820 0.885264070 0.354726740 C14 C 0.150733570 0.916378380 -0.037827600 C15 C 0.242735140 0.897384910 0.249462730 C16 C 0.250971190 0.856033920 -0.038896280 C17 C 0.166958190 0.794986680 -0.092051650 C18 C 0.074146830 0.849920550 0.248352350 C19 C 0.116309350 0.862016590 0.144862100 C20 C 0.116242900 0.861543610 0.354171860 C21 C 0.112065350 0.859906620 0.569893040 C22 C 0.204359570 0.885890150 0.570500840 C23 C 0.428977230 0.752944970 -0.253151600 C24 C 0.336675500 0.726964990 -0.253773320 C25 C -0.111294640 0.996655020 -0.249204930 C26 C -0.018994950 1.022636080 -0.248604050 N1 N 0.060886550 1.005721800 -0.194425000 N2 N -0.102325000 0.959776310 -0.195504040 N3 N 0.239895920 0.896126620 0.461998720 N4 N 0.076693140 0.850175210 0.460923530 N5 N 0.419901770 0.789584860 -0.198116190 N6 N 0.256691570 0.743640200 -0.199189990 O1 O 0.242742680 0.896503700 0.659841230 O2 O 0.073547840 0.848879100 0.658726570 O3 O 0.503911930 0.741925740 -0.297786200 O4 O 0.334707470 0.694303370 -0.298938180 O5 O -0.186134350 1.007864030 -0.293670080 O6 O -0.016933440 1.055489190 -0.292579050 H1 H 0.302084120 0.914572610 0.023565290 H2 H 0.215254190 0.972498620 -0.089043730 H3 H -0.083783820 0.888315580 -0.091025960 H4 H 0.401175980 0.860571120 -0.090992370 H5 H 0.015127610 0.833790580 0.021667520 H6 H 0.307953240 0.915744880 0.250855860 H7 H 0.102131620 0.776389700 -0.092966110 H8 H 0.008928260 0.831555500 0.248886070 H9 H 0.481313650 0.806371590 -0.198406180 H10 H 0.196413760 0.726174570 -0.200294480 H11 H 0.015849700 0.833044220 0.461910490 H12 H 0.300738870 0.913250150 0.463786560 H13 H 0.121166470 1.023190160 -0.194727110 H14 H -0.163734150 0.942991670 -0.196597830 #END data_TH5_00149 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.5298 _cell_length_b 11.2964 _cell_length_c 26.3119 _cell_angle_alpha 90.0 _cell_angle_beta 64.2843 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.317112610 1.132625010 0.360107380 C2 C 0.506079510 1.292852280 0.317982400 C3 C 0.295556560 1.047905850 0.277642540 C4 C 0.314361290 0.967961300 0.232608580 C5 C 0.435367710 1.123820570 0.333511270 C6 C 0.368231830 0.892442740 0.220347270 C7 C 0.452209460 1.368371000 0.330245450 C8 C 0.403355100 0.896792350 0.253105950 C9 C 0.308038160 1.050616110 0.409156970 C10 C 0.389565630 1.320974520 0.344217830 C11 C 0.416812280 0.992862750 0.337415270 C12 C 0.384463660 0.975963980 0.297473750 C13 C 0.253527820 0.965227070 0.501835270 C14 C 0.330494920 1.051617340 0.309757900 C15 C 0.254075210 1.046045610 0.461233960 C16 C 0.381400480 1.199475560 0.345795180 C17 C 0.497364380 1.169854800 0.319679530 C18 C 0.361873840 0.894939730 0.436701970 C19 C 0.362007030 0.974963620 0.396874580 C20 C 0.307399790 0.889714220 0.489575900 C21 C 0.253730650 0.798154770 0.584529000 C22 C 0.194717220 0.880878850 0.597959320 C23 C 0.522574150 1.546140890 0.314824730 C24 C 0.581588700 1.463412050 0.301385760 C25 C 0.354134990 0.802702620 0.140238940 C26 C 0.295125120 0.885437040 0.153668010 N1 N 0.280850320 0.960620380 0.198911780 N2 N 0.385205430 0.814332050 0.175159110 N3 N 0.200390740 0.956988920 0.554968320 N4 N 0.304750090 0.810712330 0.531220700 N5 N 0.463145880 1.490142890 0.328045910 N6 N 0.567498170 1.343853340 0.304295650 O1 O 0.146913370 0.879022430 0.643004560 O2 O 0.255086310 0.727366220 0.618381560 O3 O 0.528105490 1.652517510 0.313820680 O4 O 0.636288010 1.500864680 0.289178560 O5 O 0.371845780 0.732694870 0.101798670 O6 O 0.263676720 0.884366950 0.126412390 H1 H 0.275225150 1.191348290 0.369642000 H2 H 0.253779320 1.105977770 0.286780160 H3 H 0.444982830 0.837949570 0.243258260 H4 H 0.348190580 1.380213050 0.353637310 H5 H 0.458702780 0.934147010 0.327880390 H6 H 0.212121190 1.104108130 0.471150790 H7 H 0.539391500 1.112173460 0.310117400 H8 H 0.403326050 0.836093050 0.427638750 H9 H 0.424711980 1.545795650 0.336801220 H10 H 0.606867870 1.290435530 0.295335560 H11 H 0.343289800 0.755612260 0.522981310 H12 H 0.161128530 1.010960020 0.564437030 H13 H 0.241847700 1.014613180 0.207249370 H14 H 0.424001060 0.759246050 0.165791710 #END data_TH5_00150 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.3203 _cell_length_b 17.6912 _cell_length_c 39.0193 _cell_angle_alpha 90.0 _cell_angle_beta 19.0751 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.865969830 0.322951500 0.979567810 C2 C 0.147765490 0.413839420 1.264482430 C3 C 1.058270230 0.184060320 0.931676290 C4 C 0.969996640 0.107599830 0.960223380 C5 C 0.301765930 0.336868600 1.170256960 C6 C 0.637728930 0.085784920 1.055215850 C7 C 0.480027220 0.435656670 1.169491220 C8 C 0.393386720 0.140407770 1.121761810 C9 C 0.724643100 0.344750170 0.986750120 C10 C 0.724144220 0.407774130 1.074389090 C11 C 0.251034610 0.282579060 1.155372780 C12 C 0.482669380 0.215747520 1.092983320 C13 C 0.723821440 0.397803960 0.930233780 C14 C 0.815538760 0.237601680 0.997818140 C15 C 0.890390900 0.381959310 0.911229040 C16 C 0.634629740 0.358723720 1.075094040 C17 C 0.059256560 0.364117230 1.264475240 C18 C 0.225505390 0.338315200 1.101315080 C19 C 0.391770320 0.322898490 1.081915890 C20 C 0.391548360 0.375994140 1.025228500 C21 C 0.375162240 0.429651330 0.971414530 C22 C 0.739149610 0.453545470 0.867353440 C23 C 0.336825210 0.516031480 1.262170300 C24 C -0.027155100 0.492125760 1.366231540 C25 C 0.781376070 -0.049236840 1.020924300 C26 C 1.145358760 -0.025338670 0.916867560 N1 N 1.204803700 0.051367000 0.896453570 N2 N 0.561156350 0.009108290 1.080467430 N3 N 0.879249690 0.435157900 0.856783020 N4 N 0.235582330 0.392911460 1.040803950 N5 N 0.556823900 0.485222070 1.173200560 N6 N -0.086815190 0.442964530 1.357210520 O1 O 0.890546950 0.486087670 0.799915300 O2 O 0.223337750 0.442275100 0.990662760 O3 O 0.422761260 0.558754850 1.258961970 O4 O -0.244454270 0.514925090 1.449719970 O5 O 0.695600190 -0.114512260 1.048253470 O6 O 1.362825460 -0.070702810 0.857508160 H1 H 1.124329010 0.339916010 0.905705520 H2 H 1.316194340 0.200348840 0.857967100 H3 H 0.136888580 0.122921950 1.195123370 H4 H 0.980643190 0.425015640 1.001289890 H5 H -0.007331850 0.265618450 1.229239240 H6 H 1.147604590 0.399086890 0.837432050 H7 H -0.198665290 0.347585570 1.338443660 H8 H -0.031714700 0.321677270 1.174591660 H9 H 0.795738960 0.501488960 1.105227690 H10 H -0.327771950 0.427716320 1.426430810 H11 H -0.004361990 0.377510400 1.109025530 H12 H 1.119184180 0.451264320 0.787812260 H13 H 1.445762570 0.066259810 0.827614310 H14 H 0.322240820 -0.007507210 1.148816100 #END data_TH5_00151 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 14.7272 _cell_length_b 10.7684 _cell_length_c 10.8468 _cell_angle_alpha 103.5622 _cell_angle_beta 96.5732 _cell_angle_gamma 55.2934 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.360032100 0.233717240 0.135660480 C2 C 0.326836070 0.636113520 0.068439420 C3 C 0.527686340 0.060884270 0.266392690 C4 C 0.583831910 0.049544680 0.380944980 C5 C 0.310724090 0.498672660 0.200892950 C6 C 0.542646530 0.178868570 0.480999990 C7 C 0.368017410 0.506793600 -0.031616760 C8 C 0.445274680 0.319668030 0.466605960 C9 C 0.244024930 0.296420470 0.180742530 C10 C 0.380528120 0.372700400 -0.014956330 C11 C 0.283809310 0.473060540 0.320832930 C12 C 0.390384330 0.329847880 0.353225560 C13 C 0.075661580 0.309901080 0.185277130 C14 C 0.431642980 0.200289360 0.252990610 C15 C 0.181153350 0.238432190 0.132959160 C16 C 0.351982380 0.369117450 0.100657070 C17 C 0.298118170 0.631482840 0.185264260 C18 C 0.098734050 0.497222420 0.333161920 C19 C 0.202762740 0.425981950 0.280975480 C20 C 0.034472470 0.439230970 0.285325730 C21 C -0.140992490 0.459168140 0.294692140 C22 C -0.095873140 0.317496160 0.185090130 C23 C 0.386529620 0.642425090 -0.172839850 C24 C 0.341426050 0.784087170 -0.063227050 C25 C 0.697610330 0.029548490 0.617561700 C26 C 0.742732000 -0.112117610 0.507951510 N1 N 0.680964700 -0.088178280 0.399429990 N2 N 0.601184720 0.162339590 0.593249580 N3 N 0.008902870 0.256132660 0.140669230 N4 N -0.070888170 0.506667870 0.334475310 N5 N 0.395532890 0.516528020 -0.146172960 N6 N 0.315750040 0.767042500 0.047645280 O1 O -0.148722350 0.264170260 0.141327410 O2 O -0.231422510 0.523853190 0.342254410 O3 O 0.412137420 0.641973200 -0.274846180 O4 O 0.329469650 0.901650840 -0.073906700 O5 O 0.743629370 0.024368660 0.717625590 O6 O 0.826349740 -0.235320690 0.516690440 H1 H 0.392055400 0.133161220 0.057858250 H2 H 0.560266880 -0.039921710 0.189529540 H3 H 0.414095520 0.419084040 0.544647340 H4 H 0.412484790 0.273224080 -0.093019580 H5 H 0.251785920 0.573623110 0.398628930 H6 H 0.212263350 0.138378110 0.055530910 H7 H 0.266308500 0.732227610 0.262107230 H8 H 0.066073780 0.597401000 0.410629740 H9 H 0.425373050 0.424053990 -0.219304810 H10 H 0.286121070 0.861336800 0.119025740 H11 H -0.101746020 0.600145420 0.406757430 H12 H 0.037528000 0.162834860 0.068443840 H13 H 0.711724090 -0.182560840 0.328018000 H14 H 0.572455810 0.254728670 0.666349290 #END data_TH5_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 12.0523 _cell_length_b 13.6213 _cell_length_c 21.9844 _cell_angle_alpha 90.0 _cell_angle_beta 56.3763 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.393540470 0.694851550 0.845418290 C2 C 0.438942850 0.605140030 0.645007070 C3 C 0.255981220 0.580943680 0.958534950 C4 C 0.241383510 0.488006560 0.989467030 C5 C 0.493591000 0.594828520 0.734758820 C6 C 0.333942220 0.413682310 0.948723920 C7 C 0.346388190 0.679466050 0.685747950 C8 C 0.441192730 0.432216520 0.877005590 C9 C 0.535495900 0.722018080 0.821085030 C10 C 0.327570890 0.711502040 0.751416070 C11 C 0.564840480 0.557298640 0.770013450 C12 C 0.454847090 0.524148670 0.846898090 C13 C 0.710977010 0.822264300 0.809008450 C14 C 0.362122550 0.598607850 0.887715400 C15 C 0.576207040 0.808881570 0.835473200 C16 C 0.400866780 0.669287210 0.775574390 C17 C 0.512783340 0.562770360 0.669888880 C18 C 0.761422960 0.660162560 0.753938400 C19 C 0.628223560 0.647561130 0.780265820 C20 C 0.803537640 0.747943660 0.768261120 C21 C 0.988746240 0.847790680 0.753913300 C22 C 0.887350780 0.929207160 0.798548010 C23 C 0.285747270 0.693588920 0.595131630 C24 C 0.387129800 0.612160210 0.550504310 C25 C 0.213796030 0.296189730 1.051693030 C26 C 0.112395580 0.377606940 1.096323460 N1 N 0.136232700 0.466316980 1.060596140 N2 N 0.315529530 0.322340040 0.981671180 N3 N 0.757279720 0.908375520 0.821946230 N4 N 0.936584310 0.764406520 0.743010090 N5 N 0.275122290 0.719529750 0.658931470 N6 N 0.454421240 0.575556590 0.580007690 O1 O 0.919768050 1.005816900 0.812016470 O2 O 1.105632230 0.856564690 0.730207440 O3 O 0.220311820 0.731884240 0.575497570 O4 O 0.406147150 0.582606590 0.493694840 O5 O 0.204580970 0.215216030 1.076414490 O6 O 0.018692340 0.364462020 1.158225640 H1 H 0.321570130 0.752645080 0.877097260 H2 H 0.183777330 0.637970670 0.990543730 H3 H 0.512284670 0.374171780 0.845934630 H4 H 0.255668390 0.769083620 0.782541700 H5 H 0.636809150 0.499506090 0.738330160 H6 H 0.505362360 0.866875790 0.866960690 H7 H 0.584184020 0.505283880 0.637935270 H8 H 0.833882670 0.603092420 0.722339080 H9 H 0.207928560 0.773274200 0.687756170 H10 H 0.520894540 0.521948620 0.549994810 H11 H 1.004587260 0.711400160 0.713508270 H12 H 0.691602640 0.962712730 0.851286750 H13 H 0.068580960 0.519251680 1.090688840 H14 H 0.381564570 0.267933660 0.952923890 #END data_TH5_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 13.2107 _cell_length_b 35.4406 _cell_length_c 12.9093 _cell_angle_alpha 90.0 _cell_angle_beta 71.0391 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.116449680 0.890437450 0.486031170 C2 C 0.164568100 0.906097570 0.142609780 C3 C -0.061674210 0.858968340 0.604138180 C4 C -0.128932180 0.827362390 0.622531200 C5 C 0.160796850 0.867767230 0.297596020 C6 C -0.099381060 0.795748890 0.554042810 C7 C 0.135021030 0.937711260 0.211095980 C8 C -0.002542960 0.795708740 0.467088030 C9 C 0.222028860 0.872926430 0.486549150 C10 C 0.118313320 0.934222070 0.323557380 C11 C 0.171140860 0.831930080 0.359277220 C12 C 0.063360820 0.827021540 0.449515430 C13 C 0.381005570 0.865911820 0.537016050 C14 C 0.033757280 0.858691880 0.518129000 C15 C 0.286064510 0.885256940 0.545818510 C16 C 0.131193830 0.899437800 0.366206680 C17 C 0.177442040 0.870960390 0.186509570 C18 C 0.345204400 0.822000140 0.408763020 C19 C 0.251636030 0.841256520 0.417933860 C20 C 0.410561100 0.834300010 0.468522350 C21 C 0.575805080 0.825587510 0.517345930 C22 C 0.543430160 0.860217700 0.592374810 C23 C 0.137548780 0.978703020 0.054539750 C24 C 0.169907260 0.944070270 -0.020483750 C25 C -0.265710190 0.761980080 0.658433070 C26 C -0.298086180 0.796612700 0.733454080 N1 N -0.225975660 0.826174000 0.708024230 N2 N -0.168732690 0.764934560 0.575352220 N3 N 0.448421790 0.877152550 0.594944110 N4 N 0.505677240 0.815916570 0.462258080 N5 N 0.123117360 0.972106930 0.163914390 N6 N 0.180363130 0.910867820 0.031245930 O1 O 0.597597300 0.871669350 0.645134790 O2 O 0.656933840 0.808184580 0.507613810 O3 O 0.125708520 1.009433640 0.019795840 O4 O 0.185012800 0.945946330 -0.117729210 O5 O -0.321499610 0.734236820 0.671616600 O6 O -0.380854420 0.797724700 0.809133620 H1 H 0.093473120 0.915019810 0.539283520 H2 H -0.085297200 0.883295970 0.657638370 H3 H 0.019581900 0.771092630 0.414550780 H4 H 0.095454440 0.958870830 0.375859690 H5 H 0.194118410 0.807349490 0.306017820 H6 H 0.263917030 0.909695820 0.599072810 H7 H 0.200337060 0.846664710 0.132778020 H8 H 0.368816010 0.797497310 0.355972550 H9 H 0.101810250 0.995190110 0.212344090 H10 H 0.201721930 0.888291390 -0.019234890 H11 H 0.528071430 0.793041190 0.413135540 H12 H 0.428136250 0.899935900 0.644734210 H13 H -0.248401670 0.848797850 0.758164040 H14 H -0.148474510 0.741898290 0.526585500 #END data_TH5_00154 loop_ _symmetry_equiv_pos_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 12.3848 _cell_length_b 12.3741 _cell_length_c 21.2531 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.585326920 0.263109150 0.482463530 C2 C 0.370309970 0.302609260 0.324964390 C3 C 0.733995830 0.409159830 0.498625330 C4 C 0.758825510 0.518142950 0.509174010 C5 C 0.431152930 0.346369730 0.429384580 C6 C 0.675719150 0.594440290 0.514815430 C7 C 0.453412810 0.226309690 0.319323290 C8 C 0.567696670 0.561834890 0.509912130 C9 C 0.508583140 0.238872190 0.536998120 C10 C 0.525728370 0.210151290 0.369148560 C11 C 0.431519770 0.404313390 0.492903500 C12 C 0.543908290 0.454111040 0.499495680 C13 C 0.437651500 0.142197150 0.626067880 C14 C 0.627164840 0.377675470 0.493845340 C15 C 0.514977480 0.152792940 0.578335030 C16 C 0.514407710 0.269934180 0.423732860 C17 C 0.359430390 0.362831980 0.380437300 C18 C 0.348672360 0.305457880 0.589620170 C19 C 0.425323790 0.315305030 0.542648630 C20 C 0.354540810 0.218489430 0.631706990 C21 C 0.277544830 0.122418140 0.723785120 C22 C 0.368586790 0.038841050 0.717606300 C23 C 0.394571500 0.177613840 0.211429730 C24 C 0.303540340 0.261205280 0.217607140 C25 C 0.807543890 0.742807040 0.530860940 C26 C 0.898583920 0.659227410 0.524675940 N1 N 0.865118850 0.554175360 0.514358110 N2 N 0.704131240 0.701974300 0.525285220 N3 N 0.440368800 0.056987010 0.668961100 N4 N 0.279368470 0.204774580 0.679883280 N5 N 0.461206580 0.168220670 0.263295260 N6 N 0.300219610 0.316016070 0.274224830 O1 O 0.376352240 -0.037149360 0.752940880 O2 O 0.209474100 0.116067090 0.764273950 O3 O 0.406549360 0.124179820 0.164420050 O4 O 0.239685950 0.277423190 0.175741350 O5 O 0.825690450 0.837387590 0.539933810 O6 O 0.992579680 0.684176360 0.528589410 H1 H 0.649946320 0.203780840 0.478075890 H2 H 0.798935140 0.350743320 0.494330820 H3 H 0.503970680 0.621544350 0.514348510 H4 H 0.589780960 0.150888140 0.364299810 H5 H 0.366897120 0.463639140 0.497286650 H6 H 0.578988120 0.093288870 0.574379750 H7 H 0.294815570 0.421691670 0.384323980 H8 H 0.284008430 0.364070380 0.594394750 H9 H 0.520812090 0.112829370 0.258531840 H10 H 0.239807400 0.370828380 0.277607430 H11 H 0.218884700 0.259229400 0.684547850 H12 H 0.499911480 0.001248120 0.665476230 H13 H 0.926006200 0.500011980 0.510376250 H14 H 0.644991890 0.758003250 0.529458510 #END data_TH5_00155 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 12.3519 _cell_length_b 24.7825 _cell_length_c 17.4024 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.324091020 0.909261930 0.394198760 C2 C 0.413832710 0.974313420 0.173828030 C3 C 0.152346000 0.848553030 0.400081070 C4 C 0.099768070 0.801682290 0.374873380 C5 C 0.403474600 0.902088850 0.265875960 C6 C 0.151172150 0.767025930 0.322702540 C7 C 0.362432700 1.008970370 0.225998850 C8 C 0.255206220 0.779204910 0.295683100 C9 C 0.430734760 0.886578590 0.424902210 C10 C 0.331455520 0.989915060 0.298549300 C11 C 0.419225910 0.845123390 0.297644630 C12 C 0.306512850 0.825549390 0.320856350 C13 C 0.575703570 0.872936030 0.515131000 C14 C 0.255016710 0.860267830 0.373122700 C15 C 0.476898140 0.897144430 0.495723000 C16 C 0.351979270 0.936807980 0.318140540 C17 C 0.434313860 0.920563740 0.194151170 C18 C 0.579766090 0.827800920 0.391325570 C19 C 0.482234390 0.851861040 0.372636140 C20 C 0.627111880 0.838282740 0.462958730 C21 C 0.778939820 0.822593720 0.553524890 C22 C 0.722626130 0.860556450 0.610676280 C23 C 0.370725760 1.085043750 0.133565260 C24 C 0.427024280 1.047076570 0.076410660 C25 C -0.006462430 0.705023740 0.322047700 C26 C -0.062777000 0.742990780 0.379194170 N1 N -0.003720130 0.787987460 0.400231600 N2 N 0.095855100 0.720853750 0.299168640 N3 N 0.625708320 0.882214670 0.585732400 N4 N 0.725295920 0.815087640 0.484665490 N5 N 0.343667320 1.062119750 0.203358320 N6 N 0.443244540 0.994986080 0.102299050 O1 O 0.760851050 0.870576310 0.672906540 O2 O 0.864069980 0.800979160 0.568147210 O3 O 0.351723360 1.131589830 0.118182170 O4 O 0.454913650 1.061989200 0.013407170 O5 O -0.049118450 0.664297220 0.298983220 O6 O -0.152355280 0.733898890 0.403734510 H1 H 0.284122220 0.936210890 0.434764530 H2 H 0.111840470 0.875110310 0.440476970 H3 H 0.294281910 0.752108000 0.255304440 H4 H 0.291710650 1.017075570 0.338510120 H5 H 0.459195960 0.818177770 0.257074970 H6 H 0.437769620 0.923907250 0.536525690 H7 H 0.474155700 0.894068720 0.153341830 H8 H 0.620229600 0.800913460 0.351353450 H9 H 0.306622790 1.087625140 0.240424740 H10 H 0.480428040 0.970435840 0.064014840 H11 H 0.763377760 0.789971010 0.447590090 H12 H 0.589549180 0.907151960 0.624003750 H13 H -0.041876640 0.812630000 0.437908660 H14 H 0.131943460 0.695439740 0.261504280 #END data_TH5_00156 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.0704 _cell_length_b 15.727 _cell_length_c 21.7457 _cell_angle_alpha 90.0 _cell_angle_beta 30.0411 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.361105220 0.650389100 0.857703590 C2 C 0.088157790 0.445856150 1.010553830 C3 C 0.302995290 0.801902870 0.860984140 C4 C 0.206483530 0.868897630 0.931218260 C5 C 0.143698590 0.568718840 1.029592160 C6 C 0.076902470 0.862054610 1.059502470 C7 C 0.217739350 0.452696590 0.882270740 C8 C 0.043696060 0.788208850 1.117686200 C9 C 0.375426860 0.637636050 0.916234200 C10 C 0.310663640 0.518076610 0.827600620 C11 C 0.121286990 0.637723490 1.095121340 C12 C 0.139556480 0.722389780 1.047668840 C13 C 0.493739500 0.620786040 0.923316130 C14 C 0.269372920 0.729245890 0.919152910 C15 C 0.498879310 0.632706250 0.855595850 C16 C 0.273513040 0.575573070 0.901077240 C17 C 0.051360220 0.504386960 1.084306860 C18 C 0.239586390 0.619003630 1.112294110 C19 C 0.245611790 0.630777400 1.044750220 C20 C 0.364159830 0.613937010 1.051599040 C21 C 0.480047130 0.596258110 1.064903850 C22 C 0.621996190 0.603757880 0.924375040 C23 C 0.166566540 0.326360270 0.856641950 C24 C 0.024607560 0.318871340 0.997173170 C25 C 0.005996090 1.005674040 1.077940180 C26 C 0.147942840 1.013167420 0.937408950 N1 N 0.235101490 0.943502590 0.877216800 N2 N -0.015915610 0.930246620 1.125720360 N3 N 0.615005970 0.615383860 0.866767550 N4 N 0.363990380 0.602112960 1.115270630 N5 N 0.249999890 0.393082600 0.812487300 N6 N -0.001011420 0.379827160 1.060988310 O1 O 0.731531710 0.599713150 0.868802790 O2 O 0.471323430 0.585980490 1.126408590 O3 O 0.202024940 0.277172940 0.790047530 O4 O -0.058211080 0.263451380 1.047659390 O5 O -0.079874980 1.061980030 1.141563700 O6 O 0.180327170 1.075712890 0.883949730 H1 H 0.461863890 0.655707700 0.757953160 H2 H 0.403017580 0.807843990 0.761733920 H3 H -0.056903750 0.783554450 1.217046600 H4 H 0.410715950 0.522807530 0.728207880 H5 H 0.020526300 0.632399000 1.194870900 H6 H 0.599733520 0.637930590 0.756322760 H7 H -0.049204530 0.498523060 1.183525280 H8 H 0.139822450 0.613622870 1.211631170 H9 H 0.343209890 0.397207030 0.719724130 H10 H -0.094956800 0.374076770 1.153501150 H11 H 0.271201490 0.597059540 1.207954780 H12 H 0.709364860 0.620211720 0.774175570 H13 H 0.328251240 0.949364610 0.784656770 H14 H -0.109908660 0.926230600 1.218437330 #END data_TH5_00157 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.6964 _cell_length_b 10.8467 _cell_length_c 21.5768 _cell_angle_alpha 90.0 _cell_angle_beta 119.4652 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.356733130 0.719063860 0.705823380 C2 C 0.204912660 0.912950430 0.810970230 C3 C 0.345769640 0.479414980 0.703249740 C4 C 0.277956510 0.373916870 0.682530360 C5 C 0.195315610 0.801178130 0.711833060 C6 C 0.160885800 0.385629790 0.646065540 C7 C 0.321982560 0.901242090 0.847434200 C8 C 0.111506020 0.502852690 0.630284010 C9 C 0.312187210 0.787904270 0.635210240 C10 C 0.375795260 0.839013780 0.815715240 C11 C 0.140068350 0.740742400 0.638337960 C12 C 0.179058550 0.606490090 0.650931650 C13 C 0.320874700 0.897049300 0.540994600 C14 C 0.296340880 0.594755950 0.687461110 C15 C 0.375036000 0.836154400 0.606735790 C16 C 0.312596910 0.789445860 0.748363490 C17 C 0.141527790 0.862445760 0.742746970 C18 C 0.140776240 0.859605190 0.533771810 C19 C 0.194905000 0.799642780 0.598680350 C20 C 0.203805260 0.908770260 0.504531870 C21 C 0.207279890 1.021808660 0.405707560 C22 C 0.335524800 1.008972720 0.445652160 C23 C 0.337356220 1.015931310 0.951323590 C24 C 0.209108110 1.028747710 0.911380900 C25 C 0.136456880 0.158541930 0.639295480 C26 C 0.264703490 0.145711180 0.679246340 N1 N 0.323466900 0.255515780 0.697119440 N2 N 0.096685220 0.278204490 0.626483340 N3 N 0.380226100 0.947353400 0.509927890 N4 N 0.153445130 0.970062680 0.439295470 N5 N 0.381689960 0.952906780 0.915189470 N6 N 0.154911010 0.975596960 0.844551520 O1 O 0.392687760 1.050075780 0.422204350 O2 O 0.157599770 1.073585900 0.348976000 O3 O 0.394821370 1.058193140 1.010137140 O4 O 0.159725160 1.081673690 0.936920450 O5 O 0.075253600 0.069888590 0.620594210 O6 O 0.310347320 0.046368150 0.693836080 H1 H 0.447764220 0.709959230 0.734178260 H2 H 0.436310550 0.469331420 0.731452790 H3 H 0.020796740 0.510902090 0.602035120 H4 H 0.466464040 0.830461520 0.844400080 H5 H 0.049037750 0.749852850 0.609987270 H6 H 0.465701190 0.827583540 0.634528410 H7 H 0.050946520 0.872029410 0.714975180 H8 H 0.050192150 0.869182440 0.505112710 H9 H 0.466293600 0.945196280 0.942175850 H10 H 0.070433030 0.984787540 0.818875660 H11 H 0.068963130 0.979245040 0.412338450 H12 H 0.464824830 0.939620730 0.535637210 H13 H 0.407886110 0.245593770 0.723428900 H14 H 0.012023580 0.285197210 0.600120730 #END data_TH5_00158 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 15.0717 _cell_length_b 12.2613 _cell_length_c 32.4125 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.983992990 0.403553290 0.157583960 C2 C 0.756583590 0.311372520 0.085162750 C3 C 1.066408430 0.249851380 0.197569700 C4 C 1.113126090 0.151158110 0.195790290 C5 C 0.913961750 0.324136860 0.096517630 C6 C 1.128609120 0.100748520 0.157645580 C7 C 0.741099860 0.361785060 0.123306350 C8 C 1.097388380 0.148977660 0.121240650 C9 C 1.037420220 0.474942920 0.127958510 C10 C 0.812697810 0.393475120 0.148142370 C11 C 1.012646510 0.310259620 0.086988710 C12 C 1.051336270 0.246388580 0.123276710 C13 C 1.117462290 0.633418940 0.104969890 C14 C 1.035826830 0.296890390 0.161490290 C15 C 1.069361010 0.578715540 0.135636560 C16 C 0.898450260 0.374638140 0.134730650 C17 C 0.843681990 0.292597150 0.071813080 C18 C 1.100335180 0.477851270 0.059306380 C19 C 1.052928720 0.424444280 0.089744130 C20 C 1.132940300 0.583013420 0.066824210 C21 C 1.216177880 0.744000270 0.041344880 C22 C 1.199219620 0.799218890 0.083131300 C23 C 0.578152150 0.351009210 0.113382960 C24 C 0.595114030 0.295774350 0.071599260 C25 C 1.208988860 -0.051845150 0.191217300 C26 C 1.192021550 0.003372360 0.233003670 N1 N 1.145376060 0.100287630 0.231218130 N2 N 1.175367640 0.002636000 0.157326920 N3 N 1.151125240 0.738083850 0.111108370 N4 N 1.181105440 0.640442140 0.037213870 N5 N 0.653388660 0.378856520 0.135356150 N6 N 0.683382580 0.281209570 0.061465360 O1 O 1.226218010 0.889690790 0.090767610 O2 O 1.257317570 0.788461140 0.014171420 O3 O 0.504108670 0.368587240 0.125936940 O4 O 0.535202230 0.267322550 0.049344440 O5 O 1.248919790 -0.136877380 0.188425440 O6 O 1.217808450 -0.035661770 0.265025990 H1 H 0.971951780 0.442751590 0.187243780 H2 H 1.054781150 0.288204940 0.227255630 H3 H 1.109728420 0.109282880 0.091870920 H4 H 0.799986590 0.432437690 0.177617980 H5 H 1.024680690 0.271061520 0.057328230 H6 H 1.057747720 0.618464780 0.165059860 H7 H 0.854942870 0.253517550 0.042232270 H8 H 1.112683990 0.439562020 0.029671540 H9 H 0.641166110 0.415181000 0.162824830 H10 H 0.693523600 0.244717000 0.033845770 H11 H 1.192816920 0.605091420 0.009516130 H12 H 1.140472670 0.775537220 0.138501390 H13 H 1.134695810 0.135715760 0.258991750 H14 H 1.187058510 -0.034735080 0.130009440 #END data_TH5_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 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 14.5095 _cell_length_b 12.5591 _cell_length_c 31.1228 _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 0.513416870 0.625527700 0.842192370 C2 C 0.800556440 0.550862590 0.859730860 C3 C 0.403180460 0.469755170 0.822161960 C4 C 0.365669710 0.370858800 0.833501860 C5 C 0.642777280 0.553858710 0.883425160 C6 C 0.391607210 0.321871420 0.872124900 C7 C 0.774620570 0.599852930 0.821108720 C8 C 0.455084540 0.371727490 0.899447700 C9 C 0.490694850 0.692865610 0.881711340 C10 C 0.682068760 0.625905070 0.813705930 C11 C 0.561421150 0.534866180 0.913672610 C12 C 0.491773200 0.469327640 0.888007510 C13 C 0.433111970 0.843390760 0.921251240 C14 C 0.465787360 0.518404570 0.849315070 C15 C 0.449175590 0.791985260 0.881999910 C16 C 0.616793940 0.602935260 0.844732800 C17 C 0.733969330 0.527873010 0.890992770 C18 C 0.501085790 0.693967150 0.959285480 C19 C 0.516682210 0.643791860 0.920404330 C20 C 0.459054930 0.794407650 0.959874100 C21 C 0.400905080 0.947265170 1.002438220 C22 C 0.372488710 1.000925750 0.960128430 C23 C 0.936046370 0.599079030 0.794881350 C24 C 0.964457310 0.545402340 0.837189320 C25 C 0.289643000 0.167476730 0.857626290 C26 C 0.261235130 0.221136750 0.815314580 N1 N 0.302325210 0.318394740 0.807299490 N2 N 0.352570530 0.223498190 0.882117050 N3 N 0.391503610 0.943323510 0.923351030 N4 N 0.441762370 0.848437380 0.998169230 N5 N 0.843148070 0.621252910 0.790915200 N6 N 0.893390610 0.526360760 0.865732920 O1 O 0.336132760 1.087363980 0.959318650 O2 O 0.388208240 0.988989750 1.036877270 O3 O 0.991378950 0.620165690 0.767191250 O4 O 1.043457710 0.521757550 0.844744990 O5 O 0.258883110 0.082323270 0.868498360 O6 O 0.206814760 0.180684360 0.790933060 H1 H 0.493250880 0.663620250 0.812160150 H2 H 0.382638930 0.506999260 0.792191380 H3 H 0.474702900 0.333125400 0.929272550 H4 H 0.662718040 0.663811780 0.783698400 H5 H 0.581594300 0.496774250 0.943703920 H6 H 0.428827690 0.830596790 0.852283400 H7 H 0.754774600 0.489939290 0.920782460 H8 H 0.520904690 0.656742480 0.989365620 H9 H 0.825463590 0.656614920 0.762869020 H10 H 0.913162620 0.490959880 0.893466390 H11 H 0.460110670 0.814060920 1.026322150 H12 H 0.372393880 0.979697280 0.895721780 H13 H 0.282941840 0.352784720 0.779300430 H14 H 0.370638770 0.187142280 0.909902020 #END data_TH5_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 _cell_length_a 16.8731 _cell_length_b 17.1959 _cell_length_c 10.4728 _cell_angle_alpha 90.0 _cell_angle_beta 96.2501 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.110795100 0.754338110 0.032830960 C2 C 0.340648930 0.865219260 0.091268240 C3 C -0.004050120 0.829951290 -0.099200390 C4 C -0.032582770 0.865229490 -0.215819800 C5 C 0.237710430 0.795289650 -0.038099680 C6 C 0.014143230 0.865231590 -0.318602360 C7 C 0.293925180 0.865215130 0.194051980 C8 C 0.089451490 0.829957690 -0.304871670 C9 C 0.130638080 0.672456070 -0.010786590 C10 C 0.218610550 0.829954180 0.180313880 C11 C 0.197272630 0.754342270 -0.157389430 C12 C 0.117155280 0.795275180 -0.189438500 C13 C 0.130711780 0.532571350 -0.010844100 C14 C 0.070344130 0.795271710 -0.086471030 C15 C 0.107307490 0.603105970 0.040580270 C16 C 0.190901250 0.795287050 0.064868650 C17 C 0.312109940 0.829961020 -0.025364790 C18 C 0.200814540 0.603108790 -0.165080380 C19 C 0.177451110 0.672457650 -0.113752040 C20 C 0.177442230 0.532572750 -0.113620260 C21 C 0.179697440 0.388385070 -0.118499450 C22 C 0.128508650 0.388383550 -0.005909520 C23 C 0.397853420 0.937282230 0.332222560 C24 C 0.449035160 0.937293080 0.219621600 C25 C -0.089754840 0.937363280 -0.456729760 C26 C -0.140938630 0.937366360 -0.344131830 N1 N -0.107117970 0.901003060 -0.233738690 N2 N -0.016603250 0.901008580 -0.432841940 N3 N 0.108831080 0.461052790 0.037332100 N4 N 0.199357610 0.461055680 -0.161757700 N5 N 0.324683120 0.900966820 0.308307380 N6 N 0.415196190 0.900968860 0.109205630 O1 O 0.107199060 0.328844450 0.041004400 O2 O 0.201021600 0.328847620 -0.165399630 O3 O 0.420371270 0.967026690 0.434159720 O4 O 0.514189500 0.967054810 0.227742320 O5 O -0.112245560 0.967165440 -0.558631680 O6 O -0.206069060 0.967178080 -0.352219860 H1 H 0.074464120 0.754336440 0.112754030 H2 H -0.040695960 0.830269480 -0.020232140 H3 H 0.125148540 0.830283060 -0.385030920 H4 H 0.182914390 0.830275540 0.260474300 H5 H 0.233608450 0.754346540 -0.237306400 H6 H 0.071133130 0.602460900 0.120140570 H7 H 0.348755610 0.830283460 -0.104333360 H8 H 0.236990260 0.602466110 -0.244639020 H9 H 0.291625110 0.901423420 0.383388560 H10 H 0.449616840 0.901436310 0.035835020 H11 H 0.233100220 0.460129300 -0.235979750 H12 H 0.075090720 0.460124720 0.111556790 H13 H -0.141537660 0.901475670 -0.160366630 H14 H 0.016456910 0.901476780 -0.507920620 #END data_TH5_00161 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.5564 _cell_length_b 13.7096 _cell_length_c 34.0415 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.524645140 0.864955040 0.850801000 C2 C 0.853910880 0.986189980 0.884207780 C3 C 0.412096810 0.765618990 0.903578980 C4 C 0.359352370 0.764498160 0.940640310 C5 C 0.645766040 0.985687140 0.884049550 C6 C 0.358849630 0.848919520 0.963873640 C7 C 0.854414800 0.901771460 0.860973510 C8 C 0.411093760 0.934548810 0.950070470 C9 C 0.463559570 0.950808470 0.831030570 C10 C 0.749713670 0.859222570 0.849254280 C11 C 0.523716280 1.021195370 0.893799240 C12 C 0.462959950 0.935015830 0.913458200 C13 C 0.359590960 1.036342470 0.780425920 C14 C 0.463461530 0.850442420 0.890182540 C15 C 0.412265440 0.950996550 0.794325230 C16 C 0.646270540 0.901114670 0.860774070 C17 C 0.748705560 1.028153030 0.895747480 C18 C 0.411269670 1.119929310 0.840813290 C19 C 0.463059300 1.035383960 0.854305150 C20 C 0.359094810 1.120765800 0.803657730 C21 C 0.251892920 1.212878800 0.752585620 C22 C 0.252440100 1.120397640 0.727135570 C23 C 1.068991200 0.898351180 0.860041880 C24 C 1.068439300 0.990824530 0.885497500 C25 C 0.251543160 0.764272480 1.016976730 C26 C 0.252102120 0.671789950 0.991526750 N1 N 0.306371900 0.680958620 0.955542340 N2 N 0.305399460 0.844493270 1.000548890 N3 N 0.306668180 1.040475210 0.743657080 N4 N 0.305711110 1.204016980 0.788660090 N5 N 0.961069540 0.862511610 0.850178620 N6 N 0.960093610 1.026046260 0.895183540 O1 O 0.208416060 1.118247510 0.694986880 O2 O 0.207395300 1.287769900 0.741642530 O3 O 1.157812360 0.860088660 0.849507170 O4 O 1.156800100 1.029597180 0.896174600 O5 O 0.207040740 0.766174330 1.049052190 O6 O 0.208075770 0.596638260 1.002400560 H1 H 0.525038780 0.799312210 0.832734960 H2 H 0.412003540 0.699872930 0.885825550 H3 H 0.410226940 0.999502890 0.968288270 H4 H 0.751062750 0.793873840 0.831270290 H5 H 0.523331930 1.086838670 0.911865020 H6 H 0.412170920 0.886036990 0.776108150 H7 H 0.749274840 1.093507750 0.913732780 H8 H 0.410408690 1.185676030 0.858564050 H9 H 0.962810650 0.801556300 0.833400000 H10 H 0.961105730 1.087010010 0.911964080 H11 H 0.304658580 1.265547130 0.805101750 H12 H 0.306345090 0.980078780 0.726543850 H13 H 0.306060320 0.619420990 0.939101680 H14 H 0.304349170 0.904884700 1.017661680 #END data_TH5_00162 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.3518 _cell_length_b 18.0711 _cell_length_c 22.1391 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.837488390 0.920872900 0.815749870 C2 C 0.674336440 0.945507050 0.664454830 C3 C 0.961965880 1.010315230 0.821937620 C4 C 0.989999130 1.083447240 0.825653840 C5 C 0.726805950 0.982765430 0.761296320 C6 C 0.933941520 1.142105570 0.827223120 C7 C 0.730391230 0.886847530 0.662886000 C8 C 0.849792390 1.127693340 0.825075950 C9 C 0.779309670 0.916725860 0.869688890 C10 C 0.784933190 0.876247270 0.710929930 C11 C 0.733740970 1.029432460 0.818653540 C12 C 0.822651150 1.055350020 0.821407820 C13 C 0.720506370 0.867150390 0.960691600 C14 C 0.878810070 0.996585610 0.819836940 C15 C 0.778190610 0.862816730 0.914020250 C16 C 0.782963480 0.924001010 0.759724130 C17 C 0.672761120 0.993629360 0.714069790 C18 C 0.666011750 0.980188250 0.917157610 C19 C 0.723148420 0.975488650 0.871260110 C20 C 0.664445030 0.925805340 0.962258980 C21 C 0.601215330 0.877454740 1.056138300 C22 C 0.662626240 0.813199290 1.054420080 C23 C 0.678917600 0.845686810 0.562995880 C24 C 0.617515990 0.909951000 0.564711890 C25 C 1.045930050 1.234387060 0.833274080 C26 C 1.107339110 1.170129300 0.831550110 N1 N 1.073139220 1.100344570 0.827885050 N2 N 0.964548580 1.213973950 0.830923890 N3 N 0.716737320 0.814293050 1.006482810 N4 N 0.608136010 0.927915120 1.009517680 N5 N 0.729804780 0.840339960 0.612638990 N6 N 0.621214380 0.953967180 0.615680360 O1 O 0.663200560 0.765310770 1.092436960 O2 O 0.550637540 0.883105040 1.095592310 O3 O 0.682129510 0.803071570 0.521069590 O4 O 0.569579490 0.920881560 0.524212070 O5 O 1.067695870 1.298104220 0.836442510 O6 O 1.180267340 1.180311320 0.833275980 H1 H 0.881075720 0.875260750 0.814528760 H2 H 1.005872300 0.965306940 0.820751560 H3 H 0.806910520 1.173501150 0.826316290 H4 H 0.828085860 0.830668280 0.709268360 H5 H 0.690150870 1.075042620 0.819870530 H6 H 0.821317790 0.817182820 0.913225840 H7 H 0.629123770 1.038865010 0.714839140 H8 H 0.622342850 1.025364660 0.918789220 H9 H 0.769933950 0.797731590 0.610866590 H10 H 0.580389740 0.996082810 0.616172180 H11 H 0.567265280 0.969944830 1.011254490 H12 H 0.756827700 0.771604380 1.005951530 H13 H 1.114357800 1.058561630 0.826781070 H14 H 0.924805910 1.256909130 0.832093530 #END data_TH5_00163 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.1944 _cell_length_b 12.0315 _cell_length_c 17.9017 _cell_angle_alpha 90.0 _cell_angle_beta 100.3275 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.204280760 0.182747010 0.609482760 C2 C 0.345072360 0.071637600 0.834902290 C3 C 0.087095910 0.364779820 0.597161610 C4 C 0.083527340 0.479035570 0.611708210 C5 C 0.342108800 0.191068910 0.726799070 C6 C 0.178922860 0.533855300 0.649577800 C7 C 0.249680150 0.016815150 0.797032640 C8 C 0.277985370 0.474476100 0.672942340 C9 C 0.302565280 0.175089050 0.567387150 C10 C 0.200392370 0.049572420 0.723551530 C11 C 0.380831210 0.284201680 0.679569380 C12 C 0.280776460 0.361727820 0.658358710 C13 C 0.401389530 0.122283470 0.468055590 C14 C 0.185209120 0.306809470 0.620419310 C15 C 0.303854280 0.121499240 0.499204890 C16 C 0.246542560 0.136149310 0.688861520 C17 C 0.391282420 0.159275450 0.799331650 C18 C 0.494747330 0.231183630 0.574985920 C19 C 0.398135060 0.230004270 0.605326310 C20 C 0.496787440 0.177096030 0.505927140 C21 C 0.603112440 0.125242490 0.405308030 C22 C 0.498609320 0.065194250 0.363822740 C23 C 0.248284840 -0.108875110 0.906684970 C24 C 0.352778760 -0.048811730 0.948173060 C25 C 0.078566440 0.713941310 0.642391170 C26 C -0.025938140 0.653886440 0.600911870 N1 N -0.013205860 0.541374420 0.589500000 N2 N 0.171587090 0.647567800 0.662859610 N3 N 0.407169590 0.069577010 0.399507820 N4 N 0.591971020 0.175753690 0.472872370 N5 N 0.206541520 -0.069908890 0.834576240 N6 N 0.391334500 0.036282830 0.907932190 O1 O 0.497103840 0.017685170 0.304249280 O2 O 0.688662690 0.127776840 0.380289710 O3 O 0.206068600 -0.184722910 0.935422080 O4 O 0.397611170 -0.074609760 1.011478330 O5 O 0.078772400 0.812231730 0.655975520 O6 O -0.112802080 0.702140670 0.579945150 H1 H 0.130104890 0.140118130 0.580037450 H2 H 0.012782330 0.323136750 0.567804140 H3 H 0.351361970 0.517705280 0.702218460 H4 H 0.126559810 0.006586130 0.694735390 H5 H 0.455007720 0.326824660 0.709019290 H6 H 0.230460310 0.078824900 0.469430680 H7 H 0.465143860 0.201160720 0.829144140 H8 H 0.569050820 0.273369890 0.603845980 H9 H 0.137678470 -0.110291430 0.807943370 H10 H 0.460238780 0.075085240 0.935995060 H11 H 0.661514050 0.214989940 0.499560110 H12 H 0.338936500 0.029637570 0.371503840 H13 H -0.082773180 0.502925390 0.562105540 H14 H 0.239798670 0.688296600 0.690150780 #END data_TH5_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 12.0188 _cell_length_b 12.0484 _cell_length_c 34.4642 _cell_angle_alpha 90.0 _cell_angle_beta 39.8877 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.450288040 0.729578430 0.424681500 C2 C 0.999166950 0.770129530 0.259478730 C3 C 0.275772650 0.902578100 0.494232630 C4 C 0.223059540 1.011721310 0.500708920 C5 C 0.701101460 0.792372420 0.320066200 C6 C 0.276565680 1.064842650 0.452239650 C7 C 0.945663210 0.717005040 0.307946480 C8 C 0.382844930 1.008877690 0.397242970 C9 C 0.390821000 0.669269800 0.403907920 C10 C 0.768563050 0.701608120 0.362779660 C11 C 0.549315130 0.827890530 0.334977990 C12 C 0.434276590 0.901171360 0.391238550 C13 C 0.250513360 0.527756190 0.403513140 C14 C 0.380670800 0.847953240 0.439795860 C15 C 0.294502940 0.572550770 0.427950480 C16 C 0.647500400 0.739154350 0.368622140 C17 C 0.875629470 0.807912880 0.265790710 C18 C 0.401584850 0.678839610 0.330958100 C19 C 0.444428980 0.722484520 0.355349450 C20 C 0.304028910 0.580872350 0.355041330 C21 C 0.161892490 0.437498570 0.352370460 C22 C 0.103273850 0.379309960 0.405467830 C23 C 1.250402120 0.691568920 0.247757750 C24 C 1.309013850 0.749774660 0.194664280 C25 C 0.116650330 1.236149050 0.512753350 C26 C 0.058047890 1.177959540 0.565848010 N1 N 0.117398000 1.070539120 0.554583100 N2 N 0.221048560 1.173443540 0.460691470 N3 N 0.153678210 0.430492200 0.426046400 N4 N 0.257351870 0.533384110 0.332147630 N5 N 1.073010810 0.680765850 0.299657760 N6 N 1.176655340 0.783666130 0.205767560 O1 O 0.019116480 0.294819590 0.427436320 O2 O 0.126544740 0.401496570 0.330110280 O3 O 1.352872220 0.657854370 0.244064140 O4 O 1.460313510 0.764565200 0.146739670 O5 O 0.074016990 1.330087820 0.516572360 O6 O -0.033394740 1.223422400 0.613900170 H1 H 0.408687180 0.688271070 0.462368750 H2 H 0.233623020 0.862208900 0.532034140 H3 H 0.423540780 1.050754400 0.360003110 H4 H 0.728518450 0.660384940 0.400020520 H5 H 0.590929370 0.869196120 0.297287870 H6 H 0.252429860 0.530781280 0.465471400 H7 H 0.918421740 0.848930480 0.227990800 H8 H 0.442368170 0.719304950 0.293433330 H9 H 1.036346580 0.642251350 0.334256000 H10 H 1.217262940 0.821885680 0.170367060 H11 H 0.295059530 0.570805550 0.297144070 H12 H 0.114113830 0.391192510 0.461044220 H13 H 0.077736250 1.033269700 0.589985310 H14 H 0.258645840 1.212891930 0.426094120 #END data_TH5_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 21.7384 _cell_length_b 12.0562 _cell_length_c 48.341 _cell_angle_alpha 90.0 _cell_angle_beta 25.8515 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.301379040 1.219462530 0.316667830 C2 C -0.022531610 1.078438870 0.396169130 C3 C 0.430653420 1.395334310 0.246119400 C4 C 0.420501720 1.505805610 0.241443380 C5 C 0.063419790 1.215210940 0.393454670 C6 C 0.288976190 1.558928550 0.294154330 C7 C 0.108990570 1.025313430 0.343460110 C8 C 0.167464650 1.501634790 0.351595670 C9 C 0.231280300 1.224641620 0.373484430 C10 C 0.218224100 1.067664430 0.315683000 C11 C 0.057961540 1.317776820 0.414221110 C12 C 0.178432350 1.392619560 0.355796620 C13 C 0.206766780 1.194994260 0.432377210 C14 C 0.310196070 1.339401320 0.302990740 C15 C 0.284899220 1.183381290 0.376322080 C16 C 0.195180900 1.161991220 0.340649410 C17 C -0.044964960 1.173971760 0.421159480 C18 C 0.021706670 1.289670150 0.481800650 C19 C 0.099514270 1.277856920 0.426291780 C20 C 0.075237300 1.248109870 0.485089650 C21 C 0.043821400 1.220047930 0.548258630 C22 C 0.187904020 1.161858490 0.490515130 C23 C 0.026538890 0.881830080 0.343799940 C24 C -0.117536550 0.940033530 0.401537810 C25 C 0.396515640 1.732930160 0.233173900 C26 C 0.540595220 1.674733020 0.175429630 N1 N 0.538584430 1.565962360 0.185251270 N2 N 0.283801930 1.668868540 0.287358890 N3 N 0.255926130 1.154923660 0.437762810 N4 N 0.001131140 1.257812940 0.539875560 N5 N 0.126612120 0.930517840 0.320174420 N6 N -0.128167500 1.033423020 0.422282160 O1 O 0.237538880 1.124981070 0.491507980 O2 O -0.026568260 1.231665990 0.597353980 O3 O 0.049912470 0.799377790 0.320932510 O4 O -0.214190480 0.906080340 0.426768530 O5 O 0.383487490 1.827964080 0.231004730 O6 O 0.647603140 1.721277150 0.125149660 H1 H 0.403647790 1.178152940 0.275681900 H2 H 0.532976930 1.354978370 0.205032660 H3 H 0.066158440 1.543523370 0.392115310 H4 H 0.319642090 1.025911610 0.274891640 H5 H -0.044311400 1.359079800 0.455207500 H6 H 0.386605250 1.142127180 0.335787720 H7 H -0.147176770 1.214463840 0.461976750 H8 H -0.080224940 1.330649330 0.522877050 H9 H 0.221017580 0.891246460 0.282131380 H10 H -0.223712050 1.070884990 0.460362270 H11 H -0.094009410 1.295977490 0.578330140 H12 H 0.350741470 1.116362850 0.400088950 H13 H 0.634291940 1.528698050 0.146776010 H14 H 0.189555370 1.708332940 0.325013700 #END data_TH5_00166 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.6729 _cell_length_b 11.1462 _cell_length_c 59.5869 _cell_angle_alpha 90.0 _cell_angle_beta 25.2084 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.081991850 0.527411730 0.388428740 C2 C 0.329849340 0.756477330 0.261020130 C3 C 0.182847250 0.318005860 0.364023040 C4 C 0.289711070 0.252523560 0.337384130 C5 C 0.274029310 0.666057780 0.315757370 C6 C 0.401392880 0.312616790 0.308911950 C7 C 0.218165960 0.696388550 0.289492910 C8 C 0.406329730 0.438254660 0.307047590 C9 C 0.037498690 0.610914460 0.422775830 C10 C 0.134068600 0.620688750 0.331357180 C11 C 0.288683540 0.638628390 0.335734460 C12 C 0.300426100 0.502185320 0.333450770 C13 C -0.119397220 0.710065820 0.502070710 C14 C 0.188541030 0.441983480 0.361975300 C15 C -0.096130830 0.630017570 0.476324880 C16 C 0.162145990 0.605857970 0.344280890 C17 C 0.357555570 0.740934120 0.274381180 C18 C 0.127343590 0.750276370 0.419351170 C19 C 0.149381510 0.671120200 0.394252040 C20 C -0.007717750 0.770165610 0.473598380 C21 C -0.164211490 0.875169130 0.554001090 C22 C -0.286552060 0.809335620 0.585190940 C23 C 0.270458730 0.786800330 0.234410650 C24 C 0.392812990 0.852617580 0.203216250 C25 C 0.510924290 0.120136940 0.282218270 C26 C 0.388586470 0.054307030 0.313405030 N1 N 0.289061370 0.127473330 0.338161000 N2 N 0.505405600 0.243881230 0.283005710 N3 N -0.251994010 0.732569110 0.555965850 N4 N -0.035654290 0.848994920 0.500810130 N5 N 0.194426560 0.714489250 0.274835190 N6 N 0.410764530 0.830897460 0.219682600 O1 O -0.404334750 0.824090490 0.631943970 O2 O -0.180068580 0.944753780 0.574771210 O3 O 0.243273530 0.797911380 0.224103990 O4 O 0.467574640 0.918550950 0.166916650 O5 O 0.604932030 0.066896980 0.258753440 O6 O 0.380677030 -0.053778580 0.315918580 H1 H -0.004849220 0.480687460 0.410567650 H2 H 0.096856720 0.270615190 0.385951840 H3 H 0.493250360 0.483899840 0.284893040 H4 H 0.047873580 0.574586850 0.353144860 H5 H 0.375526440 0.685357420 0.313593370 H6 H -0.183305840 0.583949920 0.498730780 H7 H 0.444265150 0.787870930 0.252089120 H8 H 0.213073100 0.797257730 0.397675330 H9 H 0.114142100 0.671699860 0.295035620 H10 H 0.491787530 0.874884870 0.198758250 H11 H 0.043953160 0.893047570 0.480775630 H12 H -0.333683070 0.689832670 0.577051610 H13 H 0.209092990 0.082821550 0.358552150 H14 H 0.586727620 0.286018680 0.262280510 #END data_TH5_00167 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 15.49 _cell_length_b 14.043 _cell_length_c 18.1341 _cell_angle_alpha 39.2502 _cell_angle_beta 69.645 _cell_angle_gamma 41.2562 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.511772480 0.356332640 0.368944130 C2 C 0.372962460 0.973369310 0.125395650 C3 C 0.305546420 0.483823290 0.275014650 C4 C 0.209341630 0.608758810 0.165760230 C5 C 0.460495910 0.694142560 0.169050870 C6 C 0.209338130 0.730940590 0.043580450 C7 C 0.372970910 0.851184160 0.247576680 C8 C 0.305535440 0.728321410 0.030525580 C9 C 0.674691400 0.170662610 0.398542470 C10 C 0.417108030 0.649178850 0.330799700 C11 C 0.511765880 0.582458130 0.142823730 C12 C 0.400118600 0.604577460 0.138858820 C13 C 0.953024000 -0.235002640 0.537596190 C14 C 0.400124490 0.482170330 0.261260660 C15 C 0.812678230 -0.091548430 0.528576110 C16 C 0.460500810 0.571740330 0.291450980 C17 C 0.417094370 0.893679140 0.086305800 C18 C 0.812677610 0.152941320 0.284095100 C19 C 0.674690150 0.293065870 0.276142700 C20 C 0.953024230 -0.112820010 0.415418870 C21 C 1.239914780 -0.525251510 0.553029980 C22 C 1.239915700 -0.659095500 0.686870600 C23 C 0.282776980 1.133250110 0.208312860 C24 C 0.282753630 1.267117140 0.074459380 C25 C 0.012647140 0.867210480 -0.060595180 C26 C 0.012641680 0.733382580 0.073243550 N1 N 0.111789410 0.616196830 0.174233560 N2 N 0.111779800 0.852883700 -0.062446440 N3 N 1.095325050 -0.499712520 0.665994780 N4 N 1.095326400 -0.263023740 0.429319220 N5 N 0.328220260 0.936751340 0.282449670 N6 N 0.328217280 1.173424950 0.045775690 O1 O 1.358381330 -0.887556800 0.801853540 O2 O 1.358372890 -0.642214370 0.556506290 O3 O 0.245563350 1.196341110 0.245460180 O4 O 0.245501940 1.441757070 0.000080430 O5 O -0.068600620 0.976881910 -0.156972700 O6 O -0.068622810 0.731579750 0.088366040 H1 H 0.511776240 0.261328760 0.463948170 H2 H 0.304674850 0.389816720 0.369157530 H3 H 0.304651180 0.823490350 -0.064495220 H4 H 0.416706000 0.555886730 0.425177360 H5 H 0.511759400 0.677473150 0.047818340 H6 H 0.813959410 -0.187999340 0.623795530 H7 H 0.416691270 0.989544030 -0.008474490 H8 H 0.813959250 0.245657520 0.190157070 H9 H 0.327654130 0.850357380 0.370394950 H10 H 0.327627650 1.263511470 -0.042747440 H11 H 1.097170160 -0.177484070 0.342012590 H12 H 1.097172030 -0.590630160 0.755146690 H13 H 0.110509210 0.528837940 0.261821970 H14 H 0.110506980 0.941962180 -0.151311340 #END data_TH5_00168 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 21.712 _cell_length_b 13.7662 _cell_length_c 11.02 _cell_angle_alpha 90.0 _cell_angle_beta 52.3274 _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 0.709208980 0.566491310 0.221941460 C2 C 0.643936020 0.282221790 0.173418520 C3 C 0.687904630 0.604460720 0.476566520 C4 C 0.704866940 0.580678370 0.576912570 C5 C 0.730320520 0.391825330 0.173089080 C6 C 0.755110040 0.503226920 0.542514210 C7 C 0.593694320 0.359672450 0.207811130 C8 C 0.788441350 0.449475120 0.407736610 C9 C 0.790568280 0.580406470 0.070675510 C10 C 0.612080010 0.453740580 0.224880130 C11 C 0.802194280 0.423149720 0.158279230 C12 C 0.771384280 0.473436690 0.309338240 C13 C 0.893166000 0.660260500 -0.162844560 C14 C 0.721051600 0.551029420 0.343797300 C15 C 0.816308030 0.658725950 -0.027891290 C16 C 0.679987180 0.469415760 0.207547550 C17 C 0.712619050 0.298754890 0.156053990 C18 C 0.916843970 0.503739770 -0.096733740 C19 C 0.840901830 0.502813450 0.036211220 C20 C 0.943407770 0.582806640 -0.197249210 C21 C 1.051515590 0.661497400 -0.439554000 C22 C 0.996477050 0.746343150 -0.401867860 C23 C 0.502307530 0.250323160 0.209726620 C24 C 0.557342530 0.165476230 0.172064290 C25 C 0.740760020 0.530145190 0.781217650 C26 C 0.685715710 0.614985420 0.818905600 N1 N 0.673019990 0.632157120 0.712238700 N2 N 0.770346430 0.482122290 0.645606660 N3 N 0.922055270 0.737415660 -0.266097610 N4 N 1.019380190 0.587373930 -0.332747250 N5 N 0.526009690 0.339889830 0.224079940 N6 N 0.623337790 0.189859120 0.157443530 O1 O 1.017199750 0.815703520 -0.485548190 O2 O 1.118094920 0.660180180 -0.554616720 O3 O 0.442642300 0.238991150 0.225509560 O4 O 0.543523890 0.083454240 0.156488460 O5 O 0.756756850 0.507427240 0.864781370 O6 O 0.655846740 0.662944740 0.933876360 H1 H 0.670140810 0.626714160 0.248686480 H2 H 0.648938460 0.664555090 0.504265140 H3 H 0.827258760 0.389655210 0.382184510 H4 H 0.572788120 0.513190260 0.251510520 H5 H 0.841258910 0.362922100 0.131533040 H6 H 0.777887460 0.719051730 -0.002333220 H7 H 0.751115630 0.238294520 0.129424710 H8 H 0.956208250 0.444149060 -0.124442480 H9 H 0.489158810 0.395094850 0.248911150 H10 H 0.659047150 0.133203620 0.132614170 H11 H 1.056342490 0.531973930 -0.359136270 H12 H 0.886451940 0.793873950 -0.242806000 H13 H 0.636620970 0.688274800 0.738635810 H14 H 0.806518620 0.426387230 0.622316430 #END data_TH5_00169 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 15.5719 _cell_length_b 19.3252 _cell_length_c 10.845 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.365932270 0.724711890 0.369584680 C2 C 0.144875150 0.639784740 0.185356530 C3 C 0.503560520 0.648482750 0.379276280 C4 C 0.567737930 0.612922470 0.314568470 C5 C 0.284311340 0.693349760 0.185232830 C6 C 0.567731070 0.612926860 0.185308710 C7 C 0.144879890 0.639782320 0.314615000 C8 C 0.503545490 0.648489620 0.120621890 C9 C 0.373020370 0.797350570 0.314727360 C10 C 0.215191730 0.666788540 0.379311210 C11 C 0.365918390 0.724719820 0.130361320 C12 C 0.440444490 0.683449870 0.185212790 C13 C 0.385114780 0.921440930 0.314624950 C14 C 0.440452380 0.683446640 0.314706190 C15 C 0.379021580 0.858867120 0.379313880 C16 C 0.284317200 0.693345870 0.314724960 C17 C 0.215181240 0.666794730 0.120653110 C18 C 0.378998380 0.858877710 0.120662540 C19 C 0.373010330 0.797355630 0.185233660 C20 C 0.385101930 0.921446320 0.185365830 C21 C 0.397577910 1.049353450 0.179210730 C22 C 0.397588880 1.049347730 0.320808560 C23 C 0.001142900 0.584582220 0.320792140 C24 C 0.001141070 0.584579010 0.179192550 C25 C 0.698919170 0.540214820 0.179117540 C26 C 0.698922610 0.540205480 0.320716770 N1 N 0.632812480 0.576857460 0.375124740 N2 N 0.632798770 0.576864650 0.124731310 N3 N 0.391304400 0.984881220 0.375199790 N4 N 0.391276130 0.984891690 0.124805270 N5 N 0.073592390 0.612394370 0.375184470 N6 N 0.073579790 0.612404610 0.124793900 O1 O 0.402741560 1.102161320 0.379797200 O2 O 0.402736800 1.102170460 0.120233520 O3 O -0.058211850 0.561798680 0.379780340 O4 O -0.058210190 0.561785130 0.120210310 O5 O 0.753073230 0.510178450 0.120122740 O6 O 0.753074500 0.510155420 0.379693610 H1 H 0.365935250 0.724708690 0.470093380 H2 H 0.504153270 0.648156620 0.479336850 H3 H 0.504125680 0.648166870 0.020561120 H4 H 0.214554250 0.666537690 0.479371900 H5 H 0.365908890 0.724721130 0.029852610 H6 H 0.379087180 0.859434230 0.479374810 H7 H 0.214533200 0.666552580 0.020592390 H8 H 0.379042740 0.859453040 0.020601750 H9 H 0.072671510 0.612041090 0.468526770 H10 H 0.072655760 0.612050250 0.031451710 H11 H 0.391351260 0.985717980 0.031462920 H12 H 0.391387300 0.985700140 0.468542220 H13 H 0.633653630 0.576378020 0.468467030 H14 H 0.633636730 0.576397750 0.031388730 #END data_TH5_00170 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.7382 _cell_length_b 19.0681 _cell_length_c 18.8378 _cell_angle_alpha 90.0 _cell_angle_beta 144.6946 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.717327490 0.278237030 0.361102160 C2 C 0.687982730 0.364579040 0.551788310 C3 C 0.825067580 0.358151270 0.335361950 C4 C 0.944714580 0.397436980 0.392153720 C5 C 0.823125950 0.313493970 0.547113480 C6 C 1.074307120 0.401179590 0.520609170 C7 C 0.558389770 0.360834440 0.423334460 C8 C 1.084386460 0.365642280 0.592406840 C9 C 0.787754990 0.206490370 0.421533320 C10 C 0.561608110 0.333201480 0.356621540 C11 C 0.957165620 0.285163690 0.598837040 C12 C 0.965774860 0.326991050 0.535604930 C13 C 0.814197880 0.081209790 0.431741730 C14 C 0.835949140 0.323240540 0.406917300 C15 C 0.736062260 0.142510070 0.362358980 C16 C 0.693299590 0.309744110 0.418427220 C17 C 0.820934790 0.340693390 0.613669730 C18 C 0.995371040 0.149997070 0.619401720 C19 C 0.917579210 0.210239010 0.550221510 C20 C 0.943784360 0.084951220 0.560197040 C21 C 0.977114790 -0.044007160 0.576730660 C22 C 0.835155480 -0.048106000 0.436013580 C23 C 0.413014760 0.413302540 0.422143030 C24 C 0.554983160 0.417410670 0.562860450 C25 C 1.192469190 0.477852170 0.511402210 C26 C 1.050501120 0.473756780 0.370683950 N1 N 0.939534080 0.433622010 0.324355950 N2 N 1.190571600 0.440873230 0.573191270 N3 N 0.766936530 0.015403580 0.376710710 N4 N 1.017962150 0.022651200 0.625548390 N5 N 0.428632040 0.385200490 0.365594910 N6 N 0.679668090 0.392448580 0.614427590 O1 O 0.787227690 -0.103137360 0.381693470 O2 O 1.047467960 -0.095622070 0.639641460 O3 O 0.296399710 0.433321700 0.365566140 O4 O 0.556649480 0.440860280 0.623518010 O5 O 1.297830520 0.511159830 0.563687300 O6 O 1.037578100 0.503658290 0.305731180 H1 H 0.616557880 0.275326630 0.261219030 H2 H 0.725251070 0.355593740 0.235855470 H3 H 1.185204300 0.368882490 0.691776290 H4 H 0.460667310 0.330540360 0.257205520 H5 H 1.057929010 0.288075860 0.698720440 H6 H 0.635869170 0.139037020 0.262966820 H7 H 0.920630910 0.343824680 0.713130070 H8 H 1.095805220 0.152316670 0.718886890 H9 H 0.334153610 0.382831460 0.272865780 H10 H 0.772360090 0.395492490 0.707220200 H11 H 1.111719390 0.024522800 0.718376960 H12 H 0.673526290 0.011870890 0.284016190 H13 H 0.846663510 0.431419890 0.231495450 H14 H 1.284873470 0.444070280 0.665854080 #END data_TH5_00171 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 46.7273 _cell_length_b 21.5687 _cell_length_c 10.9224 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.582818610 0.525762120 0.127021160 C2 C 0.503132050 0.590544100 0.277954850 C3 C 0.585732460 0.409822250 0.062127990 C4 C 0.575037050 0.362065360 -0.011837940 C5 C 0.533144260 0.560292310 0.109293580 C6 C 0.552535490 0.373864920 -0.093460390 C7 C 0.525633550 0.578746950 0.359577010 C8 C 0.540705250 0.433433070 -0.101199470 C9 C 0.590185680 0.575361960 0.032153260 C10 C 0.552039720 0.557580870 0.315425460 C11 C 0.541174340 0.547600230 -0.024037730 C12 C 0.551389040 0.480298230 -0.027859940 C13 C 0.619065140 0.651560280 -0.070784200 C14 C 0.573931680 0.468477620 0.053908260 C15 C 0.615755210 0.607236510 0.021935410 C16 C 0.555686260 0.548472340 0.191063310 C17 C 0.507012300 0.581189430 0.152091960 C18 C 0.570728280 0.630853330 -0.141385320 C19 C 0.567643120 0.587184800 -0.049614460 C20 C 0.596563120 0.663363270 -0.152401420 C21 C 0.625279000 0.742452750 -0.262334110 C22 C 0.649928640 0.729524660 -0.172923160 C23 C 0.495752530 0.609391130 0.537248150 C24 C 0.471101830 0.622309200 0.447834230 C25 C 0.552616050 0.264725100 -0.165023400 C26 C 0.577264150 0.251798030 -0.075601950 N1 N 0.586153980 0.302124410 -0.007158640 N2 N 0.542565090 0.324981090 -0.165270880 N3 N 0.644384420 0.684981560 -0.085131040 N4 N 0.600794150 0.707847360 -0.243232930 N5 N 0.520822060 0.588691160 0.484016620 N6 N 0.477234480 0.611549080 0.325902920 O1 O 0.672496970 0.756566660 -0.179460860 O2 O 0.627313300 0.780257100 -0.343373690 O3 O 0.493240510 0.616903200 0.646247060 O4 O 0.448051580 0.640576240 0.482341030 O5 O 0.542819720 0.224808030 -0.230189290 O6 O 0.588001100 0.201109420 -0.066258410 H1 H 0.600314920 0.516588360 0.190490490 H2 H 0.603156840 0.400198790 0.125007240 H3 H 0.523291440 0.442076490 -0.164684630 H4 H 0.569319730 0.548585920 0.379387390 H5 H 0.523676750 0.556775810 -0.087499620 H6 H 0.633307310 0.598450440 0.084642630 H7 H 0.489455560 0.590463940 0.089683640 H8 H 0.553442070 0.640341470 -0.205038290 H9 H 0.536872910 0.580374950 0.544073880 H10 H 0.460786490 0.620266410 0.268075500 H11 H 0.584736760 0.716873630 -0.302857180 H12 H 0.660824660 0.676966500 -0.026868480 H13 H 0.602407610 0.292895880 0.051361570 H14 H 0.526322810 0.332795150 -0.224645590 #END data_TH5_00172 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.8778 _cell_length_b 11.9945 _cell_length_c 27.2694 _cell_angle_alpha 90.0 _cell_angle_beta 123.58 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.188492590 0.458811280 0.334939470 C2 C 0.379539070 0.366779250 0.511088520 C3 C 0.069848120 0.576322210 0.322414230 C4 C 0.045014340 0.674972160 0.335426260 C5 C 0.310277000 0.498522540 0.431649030 C6 C 0.101962340 0.756849730 0.370614100 C7 C 0.322593680 0.284900630 0.475900780 C8 C 0.183803720 0.740161490 0.392828100 C9 C 0.234023780 0.503671290 0.308705660 C10 C 0.259138400 0.310309670 0.418216220 C11 C 0.293887980 0.610342460 0.400062750 C12 C 0.207793100 0.642552500 0.379772610 C13 C 0.270576650 0.520992160 0.238411750 C14 C 0.150741920 0.560527930 0.344520180 C15 C 0.223666670 0.471316500 0.256260280 C16 C 0.253227440 0.416496890 0.396398040 C17 C 0.373092500 0.474155460 0.488629800 C18 C 0.337627420 0.635146470 0.326674350 C19 C 0.291077090 0.585694130 0.343957990 C20 C 0.327528520 0.602863810 0.273601070 C21 C 0.367864580 0.624558570 0.202788350 C22 C 0.305478270 0.534868800 0.164241010 C23 C 0.391333150 0.145262300 0.556134590 C24 C 0.453711260 0.234961220 0.594683820 C25 C -0.004351110 0.878633590 0.362901720 C26 C -0.066734540 0.788935800 0.324358660 N1 N -0.035749710 0.695075230 0.314278070 N2 N 0.074566010 0.853682560 0.382442440 N3 N 0.262552170 0.491447050 0.185967920 N4 N 0.372878760 0.650041780 0.254136200 N5 N 0.331348890 0.179216450 0.500044720 N6 N 0.441663720 0.337823140 0.568206310 O1 O 0.295026930 0.504849660 0.118251570 O2 O 0.409377360 0.669274560 0.188908000 O3 O 0.394860190 0.051848520 0.573896980 O4 O 0.509201300 0.216282280 0.644564840 O5 O -0.023381670 0.964657740 0.375093340 O6 O -0.137738010 0.800224360 0.304443600 H1 H 0.144213020 0.395143440 0.307579160 H2 H 0.025277160 0.513468320 0.295131560 H3 H 0.227400270 0.804069370 0.420026140 H4 H 0.215373990 0.246320800 0.391343770 H5 H 0.338171010 0.674004170 0.427426450 H6 H 0.179747680 0.408018150 0.228696110 H7 H 0.417496270 0.536930520 0.516234510 H8 H 0.381883340 0.698602320 0.353591570 H9 H 0.290687280 0.119216270 0.475159290 H10 H 0.483242810 0.396081230 0.594142670 H11 H 0.414244870 0.709282340 0.279079970 H12 H 0.221671510 0.432433050 0.160092630 H13 H -0.077573130 0.636699650 0.288814800 H14 H 0.114988320 0.913566100 0.407793850 #END data_TH5_00173 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.6126 _cell_length_b 16.4732 _cell_length_c 22.1683 _cell_angle_alpha 90.0 _cell_angle_beta 86.7141 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.887859250 0.301951240 0.252733300 C2 C 1.209062730 0.310174420 0.096728340 C3 C 0.680635190 0.186780770 0.257232000 C4 C 0.650001400 0.103235790 0.257863350 C5 C 1.117373990 0.254854050 0.192680570 C6 C 0.773261510 0.047538540 0.255143580 C7 C 1.085807560 0.365873350 0.099448550 C8 C 0.927283750 0.075327980 0.251787750 C9 C 0.993645060 0.310592950 0.305422750 C10 C 0.977821510 0.365882600 0.149192890 C11 C 1.115979980 0.198871960 0.247699150 C12 C 0.956477390 0.157887220 0.251184840 C13 C 1.085116350 0.365705430 0.397397200 C14 C 0.832994430 0.213685130 0.253910760 C15 C 0.977353670 0.365766100 0.352380630 C16 C 0.993893710 0.310652260 0.195405160 C17 C 1.224468570 0.254425190 0.143749990 C18 C 1.224010410 0.254321280 0.346935610 C19 C 1.117131900 0.254797100 0.302697200 C20 C 1.208382550 0.310012500 0.394675630 C21 C 1.308426210 0.364207490 0.489355760 C22 C 1.173396570 0.425218640 0.492335950 C23 C 1.174570230 0.425515670 0.000676020 C24 C 1.309585200 0.364493900 -0.002306610 C25 C 0.590404590 -0.068916860 0.259072120 C26 C 0.455377960 -0.007902490 0.262046630 N1 N 0.498630630 0.072890490 0.261153090 N2 N 0.737401290 -0.035002910 0.255883460 N3 N 1.074065770 0.420004320 0.445696930 N4 N 1.312854440 0.312120660 0.440423460 N5 N 1.074988820 0.420229600 0.051663890 N6 N 1.313758220 0.312338310 0.046396910 O1 O 1.156034680 0.474111240 0.532725200 O2 O 1.403542090 0.362261700 0.527267710 O3 O 1.157419500 0.474471030 -0.038915970 O4 O 1.404907840 0.362603580 -0.044386780 O5 O 0.568719230 -0.141321860 0.259491440 O6 O 0.321196840 -0.029474120 0.264937880 H1 H 0.792018180 0.345261330 0.254847260 H2 H 0.584376100 0.229388160 0.259357550 H3 H 1.021856350 0.031703750 0.249699340 H4 H 0.882827950 0.409252660 0.150855550 H5 H 1.211825860 0.155564770 0.245581120 H6 H 0.882352610 0.409132550 0.354910840 H7 H 1.320309260 0.211565080 0.141203250 H8 H 1.319853920 0.211463510 0.345251600 H9 H 0.986593240 0.460819980 0.052994670 H10 H 1.403369310 0.272479760 0.043797280 H11 H 1.402470510 0.272265970 0.439069480 H12 H 0.985663330 0.460591700 0.448269370 H13 H 0.408407050 0.112379400 0.263134010 H14 H 0.825196120 -0.075956210 0.253943490 #END data_TH5_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 16.4781 _cell_length_b 22.1704 _cell_length_c 17.2084 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.300992600 0.239846170 0.192064020 C2 C 0.396533520 0.239822660 0.424917760 C3 C 0.246365150 0.138119200 0.137628360 C4 C 0.191066950 0.090468130 0.145224670 C5 C 0.286144130 0.239491360 0.333454620 C6 C 0.135371040 0.090092960 0.206798890 C7 C 0.452229470 0.240200010 0.363344660 C8 C 0.134916800 0.137367400 0.260842390 C9 C 0.244612120 0.294598040 0.191600320 C10 C 0.424471160 0.240220240 0.286377710 C11 C 0.197916030 0.239152070 0.306021270 C12 C 0.189706210 0.184219270 0.252913350 C13 C 0.188642920 0.388412010 0.146224650 C14 C 0.245501680 0.184595710 0.191226900 C15 C 0.244714910 0.341294060 0.138313320 C16 C 0.341940590 0.239867910 0.271770080 C17 C 0.313018580 0.239466490 0.409591280 C18 C 0.133271690 0.340547660 0.261529110 C19 C 0.188817220 0.294223680 0.253287490 C20 C 0.132950780 0.388039460 0.207801490 C21 C 0.072647150 0.484718230 0.163906670 C22 C 0.133657460 0.485127440 0.096453500 C23 C 0.568623940 0.240572770 0.454741840 C24 C 0.507610460 0.240153770 0.522193750 C25 C 0.076670670 -0.006958510 0.162275800 C26 C 0.137687820 -0.006549850 0.094827130 N1 N 0.189365320 0.042516520 0.092830040 N2 N 0.081475700 0.041788880 0.212108200 N3 N 0.186149490 0.436550310 0.094143900 N4 N 0.078267470 0.435829680 0.213429370 N5 N 0.534740030 0.240545590 0.381284770 N6 N 0.426849750 0.239820030 0.500560030 O1 O 0.135270540 0.525227490 0.049018970 O2 O 0.023422900 0.524471650 0.172659900 O3 O 0.641002800 0.240901390 0.465596450 O4 O 0.529157120 0.240125760 0.589244110 O5 O 0.028127630 -0.047203820 0.170787740 O6 O 0.139986000 -0.046457810 0.047149610 H1 H 0.344301580 0.240138770 0.144186850 H2 H 0.289227580 0.137977360 0.089750000 H3 H 0.091552830 0.136642630 0.308296020 H4 H 0.468094520 0.240511750 0.239134830 H5 H 0.154611980 0.238859960 0.353902530 H6 H 0.287569380 0.342014370 0.090436910 H7 H 0.270412130 0.239178660 0.457677700 H8 H 0.089903280 0.340691490 0.308988010 H9 H 0.575690140 0.240823050 0.337426140 H10 H 0.387359130 0.239547780 0.545629200 H11 H 0.037676910 0.436181110 0.257592720 H12 H 0.226000100 0.437443420 0.049379490 H13 H 0.229232780 0.042158880 0.048066900 H14 H 0.040897020 0.040892250 0.256268800 #END data_TH5_00175 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.1384 _cell_length_b 17.8118 _cell_length_c 34.6232 _cell_angle_alpha 149.896 _cell_angle_beta 117.7504 _cell_angle_gamma 36.7553 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.725269100 0.266089180 0.122730720 C2 C -0.142996970 1.343967400 0.455734450 C3 C 1.104117890 0.061408840 0.107211440 C4 C 1.206638940 0.060878490 0.148888740 C5 C 0.280101690 0.823520810 0.327863790 C6 C 1.068197930 0.238043880 0.240196620 C7 C -0.004562730 1.166804790 0.364426920 C8 C 0.827086870 0.415932900 0.289924950 C9 C 0.714722200 0.140171700 0.091274960 C10 C 0.278135860 0.815621170 0.254206150 C11 C 0.469050290 0.593976130 0.291716700 C12 C 0.727320980 0.415136170 0.248265920 C13 C 0.796910910 -0.203195950 -0.028579980 C14 C 0.866015650 0.237644780 0.156791360 C15 C 0.824701780 -0.118653550 -0.013804310 C16 C 0.418788880 0.646038450 0.236391880 C17 C 0.001113770 1.170139380 0.436920330 C18 C 0.547651850 0.235879720 0.168908310 C19 C 0.576021700 0.317664890 0.182749280 C20 C 0.658453620 -0.026017270 0.062729930 C21 C 0.736719580 -0.371681630 -0.056543620 C22 C 0.888384690 -0.565765070 -0.156568120 C23 C -0.434226560 1.694970150 0.491952690 C24 C -0.585870520 1.889052920 0.591981370 C25 C 1.412776820 0.064212740 0.236348160 C26 C 1.564420280 -0.129842680 0.136330250 N1 N 1.445702880 -0.112561010 0.102031150 N2 N 1.177522400 0.230636440 0.278908130 N3 N 0.903872920 -0.461850820 -0.132685150 N4 N 0.635650440 -0.118619620 0.044197890 N5 N -0.156079660 1.349965230 0.387062710 N6 N -0.424252750 1.693148140 0.563934280 O1 O 0.986596760 -0.792825660 -0.249281920 O2 O 0.708622550 -0.437089570 -0.065934010 O3 O -0.551209550 1.835693300 0.504736430 O4 O -0.829180720 2.191477010 0.688105880 O5 O 1.494569920 0.069861080 0.274646800 O6 O 1.772536430 -0.285840480 0.091308450 H1 H 0.832910160 0.128336450 0.051733480 H2 H 1.212859470 -0.076559210 0.036490190 H3 H 0.721485700 0.552268090 0.360571730 H4 H 0.383352580 0.680877770 0.184114580 H5 H 0.361389690 0.731751690 0.362719390 H6 H 0.932261900 -0.257390860 -0.085040420 H7 H -0.108004590 1.309680500 0.508190860 H8 H 0.440845570 0.371458160 0.239041000 H9 H -0.058915380 1.225471840 0.321971180 H10 H -0.527016360 1.824527110 0.630717820 H11 H 0.536223530 0.007038620 0.109338610 H12 H 1.004384340 -0.592057040 -0.199414640 H13 H 1.547908960 -0.241627500 0.036054290 H14 H 1.079805240 0.357408960 0.344794250 #END data_TH5_00176 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.835 _cell_length_b 13.6052 _cell_length_c 20.6995 _cell_angle_alpha 90.0 _cell_angle_beta 124.6614 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.516535200 0.333407080 0.080213330 C2 C 0.793764600 0.456207550 0.312732580 C3 C 0.608216080 0.172013570 0.052738570 C4 C 0.648151200 0.072998500 0.071802640 C5 C 0.614124440 0.338836820 0.219620490 C6 C 0.642832460 0.028660560 0.131307640 C7 C 0.799080260 0.500547900 0.253228110 C8 C 0.597577620 0.083291970 0.171812300 C9 C 0.359690900 0.335111110 0.063390890 C10 C 0.711166120 0.463578430 0.176466570 C11 C 0.506692640 0.251351150 0.190340970 C12 C 0.558359590 0.180977180 0.152624130 C13 C 0.095604860 0.370152540 -0.008434350 C14 C 0.563685060 0.225394700 0.093010460 C15 C 0.231426970 0.374652840 -0.001973830 C16 C 0.619452190 0.383255660 0.160008720 C17 C 0.700526710 0.374850820 0.295540260 C18 C 0.220784910 0.285941750 0.117100310 C19 C 0.354362710 0.290696300 0.123004710 C20 C 0.090286990 0.325821120 0.051072600 C21 C -0.182175170 0.359855440 -0.020181410 C22 C -0.176348520 0.408421770 -0.085367390 C23 C 0.984474410 0.623620840 0.346418120 C24 C 0.978661770 0.575041500 0.411605430 C25 C 0.729692970 -0.130493130 0.112248010 C26 C 0.735530900 -0.081920270 0.047066810 N1 N 0.693846410 0.015882310 0.033056090 N2 N 0.683546180 -0.070006290 0.148326120 N3 N -0.036918400 0.408860840 -0.073066950 N4 N -0.047218350 0.322987450 0.042208600 N5 N 0.893414540 0.581311800 0.272979720 N6 N 0.883107570 0.495424240 0.388246320 O1 O -0.286321240 0.443583210 -0.143114280 O2 O -0.297006840 0.354540380 -0.023627940 O3 O 1.063328370 0.693809170 0.358913510 O4 O 1.052686580 0.604749240 0.478411930 O5 O 0.763272700 -0.215562390 0.130372980 O6 O 0.773989190 -0.126518890 0.010892360 H1 H 0.520671640 0.367885420 0.033944920 H2 H 0.612717510 0.205633700 0.006575840 H3 H 0.593852540 0.048268240 0.217778580 H4 H 0.716112610 0.498441350 0.130833200 H5 H 0.502563350 0.216878530 0.236613430 H6 H 0.234327860 0.409131790 -0.048369690 H7 H 0.697234620 0.341069900 0.342032170 H8 H 0.215453430 0.251787140 0.162835060 H9 H 0.898436600 0.614110680 0.230625070 H10 H 0.880460090 0.464178180 0.431833100 H11 H -0.052810840 0.291202520 0.084702250 H12 H -0.034826010 0.441113150 -0.116512480 H13 H 0.698269130 0.046894280 -0.010047060 H14 H 0.680271050 -0.103034170 0.191157340 #END data_TH5_00177 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 7.0129 _cell_length_b 10.7594 _cell_length_c 41.0656 _cell_angle_alpha 90.0 _cell_angle_beta 23.5962 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.013199470 0.559810300 0.086734200 C2 C 1.327099090 0.737020410 -0.146601180 C3 C -0.014870910 0.318102350 0.089424790 C4 C 0.171848490 0.205371170 0.071562280 C5 C 0.834018520 0.625226520 -0.031528130 C6 C 0.544828440 0.205372110 0.035890360 C7 C 0.954119920 0.737023990 -0.110928930 C8 C 0.731488160 0.318103880 0.018041390 C9 C -0.117298200 0.625264720 0.138967340 C10 C 0.518634000 0.680652400 -0.035034510 C11 C 0.703483380 0.559813300 0.020714770 C12 C 0.545119790 0.428940720 0.035868380 C13 C -0.610319040 0.737107620 0.254025920 C14 C 0.171459110 0.428939730 0.071606300 C15 C -0.548232420 0.680708970 0.213847440 C16 C 0.460368270 0.625227280 0.004207870 C17 C 1.264996820 0.680647810 -0.106417300 C18 C 0.198120950 0.680724020 0.142464170 C19 C 0.256360930 0.625270120 0.103229890 C20 C -0.237332160 0.737116740 0.218352120 C21 C -0.728081330 0.852387740 0.335284810 C22 C -1.136666660 0.852381650 0.374362580 C23 C 1.444888400 0.852284010 -0.227866740 C24 C 1.853493330 0.852270120 -0.266948370 C25 C 0.562781560 -0.025077610 0.034152980 C26 C 0.154221610 -0.025078410 0.073224270 N1 N -0.002855870 0.091067760 0.088262720 N2 N 0.719661950 0.091068780 0.019160090 N3 N -1.037327100 0.794284280 0.329583490 N4 N -0.314788030 0.794306010 0.260476330 N5 N 1.031627370 0.794182090 -0.153064670 N6 N 1.754123170 0.794184910 -0.222163310 O1 O -1.516849100 0.899981760 0.439626140 O2 O -0.767896360 0.899973270 0.367998820 O3 O 1.484654050 0.899895550 -0.260570240 O4 O 2.233697340 0.899856330 -0.332216150 O5 O 0.733128320 -0.120233090 0.017841520 O6 O -0.015785480 -0.120234570 0.089456900 H1 H -0.276814960 0.559812580 0.114470690 H2 H -0.303606750 0.317072600 0.117040970 H3 H 1.020220740 0.317074450 -0.009574020 H4 H 0.232184850 0.681166480 -0.007951770 H5 H 0.993518590 0.559816850 -0.007026580 H6 H -0.839236730 0.681216830 0.241992730 H7 H 1.555992100 0.681165250 -0.134560520 H8 H 0.484586020 0.681247490 0.115377790 H9 H 0.765542960 0.794929330 -0.128064340 H10 H 2.026732050 0.794917910 -0.248685680 H11 H -0.048720050 0.795048760 0.235479900 H12 H -1.309931000 0.795027150 0.356104660 H13 H -0.272146860 0.089585150 0.114011030 H14 H 0.989014030 0.089585850 -0.006602460 #END data_TH5_00178 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 12.384 _cell_length_b 32.9734 _cell_length_c 12.9013 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.549780040 0.386390200 0.286747320 C2 C 0.363346360 0.294660410 0.130647750 C3 C 0.483678810 0.461087940 0.271724820 C4 C 0.401019820 0.489249780 0.289619370 C5 C 0.393854160 0.341307720 0.270974000 C6 C 0.304258670 0.476785460 0.336143020 C7 C 0.460108310 0.307123310 0.084125660 C8 C 0.290054100 0.436146150 0.364817730 C9 C 0.566353260 0.368467550 0.394855420 C10 C 0.523967610 0.336889210 0.131573720 C11 C 0.370702390 0.363321790 0.372848580 C12 C 0.372048750 0.408550770 0.346870600 C13 C 0.664745630 0.346867970 0.545838850 C14 C 0.468985670 0.421037800 0.300264760 C15 C 0.663518020 0.363993050 0.446443170 C16 C 0.490789750 0.353793930 0.224366730 C17 C 0.330339180 0.311949100 0.224669690 C18 C 0.469899280 0.339047350 0.539534720 C19 C 0.469417800 0.355979210 0.441462240 C20 C 0.567986300 0.334400970 0.592360070 C21 C 0.664875430 0.311557850 0.750170150 C22 C 0.770871580 0.325213560 0.699206600 C23 C 0.433202050 0.259616700 -0.062686340 C24 C 0.327196620 0.245966550 -0.011727410 C25 C 0.229659960 0.546511160 0.327318650 C26 C 0.335654900 0.560164640 0.276346190 N1 N 0.411650480 0.529969480 0.262345320 N2 N 0.224210170 0.505824520 0.352466110 N3 N 0.760433650 0.341672420 0.601211070 N4 N 0.572996450 0.317520570 0.691327910 N5 N 0.489804630 0.289107910 -0.009396870 N6 N 0.302368810 0.264963030 0.080727040 O1 O 0.856939680 0.321713480 0.742222450 O2 O 0.662635190 0.296687830 0.835651010 O3 O 0.464349710 0.245437530 -0.143610950 O4 O 0.270021700 0.220418810 -0.050202860 O5 O 0.156598010 0.569857560 0.343964760 O6 O 0.350897040 0.594885430 0.250515520 H1 H 0.625019150 0.396081070 0.250570760 H2 H 0.558271050 0.471050920 0.235664470 H3 H 0.214837140 0.426811630 0.400780750 H4 H 0.598729460 0.346322930 0.094912190 H5 H 0.295462360 0.353628600 0.409019280 H6 H 0.738873820 0.373544470 0.411125470 H7 H 0.255295850 0.302085030 0.260038890 H8 H 0.395450260 0.329296600 0.576241290 H9 H 0.559479990 0.297797760 -0.043917980 H10 H 0.232289510 0.255655590 0.113393260 H11 H 0.503775500 0.308376440 0.725925210 H12 H 0.830960400 0.350529350 0.568613700 H13 H 0.481068350 0.539421330 0.228663900 H14 H 0.153884030 0.497276090 0.385987950 #END data_TH5_00179 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 18.0926 _cell_length_b 16.6052 _cell_length_c 22.1373 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.195718210 0.053502900 0.817965020 C2 C 0.140552380 -0.198506070 0.825428760 C3 C 0.238581330 0.122011790 0.917741620 C4 C 0.289855620 0.124281010 0.965150150 C5 C 0.227929350 -0.089409530 0.822187440 C6 C 0.348279460 0.068874030 0.966770330 C7 C 0.082128630 -0.143100380 0.823806440 C8 C 0.355488750 0.011138500 0.920984810 C9 C 0.246044100 0.059030980 0.762655170 C10 C 0.096916690 -0.060331870 0.821361030 C11 C 0.303843590 -0.049040620 0.820963320 C12 C 0.304635630 0.009321210 0.874362140 C13 C 0.289696800 0.108589650 0.666986680 C14 C 0.246107050 0.064829400 0.872738400 C15 C 0.238470940 0.111307980 0.714417130 C16 C 0.169400120 -0.033903440 0.820563670 C17 C 0.213827870 -0.171203990 0.824606120 C18 C 0.355373920 0.000431920 0.717655010 C19 C 0.304572250 0.003521880 0.764276850 C20 C 0.348117570 0.053179370 0.668604360 C21 C 0.395852250 0.101675640 0.570072090 C22 C 0.331853240 0.162373260 0.568298970 C23 C -0.010672730 -0.252963180 0.827058010 C24 C 0.053329060 -0.313658580 0.828840880 C25 C 0.396095910 0.127546960 1.062111940 C26 C 0.332091330 0.188239040 1.060339550 N1 N 0.284815560 0.180658430 1.011640750 N2 N 0.397989740 0.073327000 1.014780170 N3 N 0.284613410 0.159916710 0.617316220 N4 N 0.397781650 0.052576380 0.620448900 N5 N 0.010106830 -0.172942940 0.824704670 N6 N 0.123281180 -0.280271420 0.827841930 O1 O 0.323751900 0.208771830 0.526840960 O2 O 0.441076230 0.097516300 0.530096680 O3 O -0.074500830 -0.274135790 0.827682330 O4 O 0.042822800 -0.385397480 0.830958070 O5 O 0.441338780 0.127568690 1.102195280 O6 O 0.324005230 0.238820350 1.098949560 H1 H 0.150288340 0.096584320 0.816704380 H2 H 0.193557610 0.165178140 0.916911740 H3 H 0.400915410 -0.031479210 0.922665480 H4 H 0.051287760 -0.017944380 0.820122230 H5 H 0.349269550 -0.092126940 0.822223630 H6 H 0.193447490 0.154430040 0.712724430 H7 H 0.258652000 -0.214597500 0.825874160 H8 H 0.400798050 -0.042234320 0.718466530 H9 H -0.032660880 -0.133654810 0.823551800 H10 H 0.164893810 -0.321003340 0.829036850 H11 H 0.440260430 0.012894280 0.620984230 H12 H 0.242711550 0.200254980 0.615511820 H13 H 0.242909070 0.221056040 1.011088210 H14 H 0.440467840 0.033708930 1.016564520 #END data_TH5_00180 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.0582 _cell_length_b 12.0769 _cell_length_c 17.6981 _cell_angle_alpha 90.0 _cell_angle_beta 90.5605 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.329370330 0.786045960 0.343939390 C2 C 0.197381840 0.483148980 0.259503860 C3 C 0.220614560 0.965749540 0.330838010 C4 C 0.129933860 1.021794810 0.348343420 C5 C 0.213495000 0.627567500 0.352460210 C6 C 0.055340910 0.969960640 0.392457710 C7 C 0.271976590 0.534979740 0.215390770 C8 C 0.071349280 0.862026080 0.419110680 C9 C 0.369112150 0.753403070 0.422354670 C10 C 0.317471270 0.633769330 0.240160730 C11 C 0.191319980 0.690114190 0.425581940 C12 C 0.161064280 0.807310000 0.401565570 C13 C 0.491033650 0.735154720 0.524360600 C14 C 0.235792960 0.859238740 0.357372820 C15 C 0.466855920 0.770278510 0.450865890 C16 C 0.288222810 0.679493610 0.308266650 C17 C 0.168201900 0.530049740 0.328435780 C18 C 0.317598350 0.666546060 0.539137450 C19 C 0.294385740 0.701471300 0.466548150 C20 C 0.416443720 0.683313710 0.568473270 C21 C 0.538621350 0.662089460 0.675684770 C22 C 0.620332470 0.718875480 0.627360230 C23 C 0.258875100 0.388527870 0.117516070 C24 C 0.177151500 0.331753830 0.165837550 C25 C -0.057280830 1.135081850 0.385195780 C26 C 0.024429460 1.191860800 0.336865170 N1 N 0.110793080 1.129211440 0.323029080 N2 N -0.033704610 1.028801550 0.408483200 N3 N 0.588352960 0.750140500 0.555822080 N4 N 0.443861890 0.649712800 0.641273840 N5 N 0.298655840 0.485404970 0.147214970 N6 N 0.154162570 0.384996680 0.232670900 O1 O 0.706290630 0.734783110 0.650630130 O2 O 0.556500070 0.630706170 0.739218640 O3 O 0.286047380 0.350677240 0.057847410 O4 O 0.136228510 0.246610850 0.146422590 O5 O -0.136364500 1.180620190 0.401442880 O6 O 0.013417130 1.284699630 0.312839740 H1 H 0.387372540 0.826348000 0.309636670 H2 H 0.277871870 1.006624390 0.296649200 H3 H 0.013118070 0.822649370 0.453216710 H4 H 0.375138920 0.673228620 0.205582860 H5 H 0.133317640 0.649805230 0.459880790 H6 H 0.525158390 0.810325350 0.417187220 H7 H 0.110385860 0.489258310 0.362157680 H8 H 0.260419360 0.626330080 0.573754390 H9 H 0.352419750 0.521875280 0.114746140 H10 H 0.100185670 0.346614640 0.263911160 H11 H 0.390805270 0.612160840 0.673806450 H12 H 0.643027510 0.787448460 0.524640550 H13 H 0.163950840 1.167714050 0.291103020 H14 H -0.088274110 0.992448070 0.440277040 #END data_TH5_00181 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.8075 _cell_length_b 10.4109 _cell_length_c 18.3809 _cell_angle_alpha 90.0 _cell_angle_beta 127.8445 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.668763930 0.829227400 0.244439550 C2 C 0.581682850 0.629003800 0.000535110 C3 C 0.673473040 0.698131430 0.367603770 C4 C 0.714113350 0.594235400 0.428969550 C5 C 0.701228700 0.683464920 0.160996930 C6 C 0.785917750 0.514431900 0.436314300 C7 C 0.509879660 0.708809780 -0.006811260 C8 C 0.817154490 0.538438580 0.382299060 C9 C 0.763710610 0.901518470 0.274485800 C10 C 0.534184290 0.776250850 0.070419050 C11 C 0.801652830 0.681533570 0.258031320 C12 C 0.776654860 0.641184610 0.321906490 C13 C 0.873900830 1.082817850 0.320475940 C14 C 0.704722190 0.721133900 0.314549840 C15 C 0.782432940 1.031305050 0.293614930 C16 C 0.629295110 0.763412800 0.153638060 C17 C 0.677869640 0.616553870 0.085119130 C18 C 0.926111400 0.871620990 0.308302480 C19 C 0.835643800 0.821572080 0.281840690 C20 C 0.945702490 1.003017300 0.327814630 C21 C 1.062647630 1.186156140 0.375573410 C22 C 0.983990460 1.273575070 0.367530960 C23 C 0.383300160 0.656429440 -0.172561860 C24 C 0.461955760 0.568994630 -0.164512120 C25 C 0.798935810 0.379869760 0.554579220 C26 C 0.720270820 0.467285520 0.546527830 N1 N 0.685228100 0.566778310 0.484016130 N2 N 0.824321510 0.412186430 0.498243120 N3 N 0.896559530 1.212938870 0.340547050 N4 N 1.035648480 1.058353730 0.354759710 N5 N 0.415147570 0.718321930 -0.092289780 N6 N 0.554242530 0.563736120 -0.078060990 O1 O 0.998098190 1.387185570 0.383753050 O2 O 1.142292140 1.226932830 0.398511430 O3 O 0.299688200 0.669662640 -0.244213480 O4 O 0.443870160 0.509371290 -0.229454130 O5 O 0.835644250 0.289443580 0.606602570 O6 O 0.691432820 0.449680840 0.591836410 H1 H 0.612929780 0.891281050 0.238726050 H2 H 0.617934220 0.759326470 0.362446930 H3 H 0.872780100 0.476076280 0.388510500 H4 H 0.478048890 0.837774970 0.063993610 H5 H 0.857481900 0.619478260 0.263737480 H6 H 0.727357490 1.093914490 0.288145640 H7 H 0.732904250 0.554528150 0.090065500 H8 H 0.982199990 0.810681590 0.314193680 H9 H 0.362506810 0.775596470 -0.098657560 H10 H 0.605303310 0.505741620 -0.073815950 H11 H 1.088231050 1.001928300 0.360368450 H12 H 0.845435830 1.271769330 0.335545530 H13 H 0.633426390 0.623554510 0.479460420 H14 H 0.876232890 0.353713520 0.504303840 #END data_TH5_00182 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 12.05 _cell_length_b 22.9669 _cell_length_c 12.053 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.913422550 0.831935570 0.261995070 C2 C 0.729709250 0.991327590 0.221936510 C3 C 0.933882210 0.764965990 0.088997910 C4 C 0.971927080 0.758652850 -0.020199360 C5 C 0.893508800 0.932656590 0.199290040 C6 C 1.025176850 0.805178820 -0.073423970 C7 C 0.676460460 0.944803090 0.275164230 C8 C 1.040434300 0.858066980 -0.017508270 C9 C 1.018633890 0.851688240 0.322026520 C10 C 0.732374880 0.891909860 0.290409390 C11 C 1.011971750 0.918042550 0.163491900 C12 C 1.002624760 0.863925560 0.090252010 C13 C 1.159793250 0.851746040 0.463141430 C14 C 0.949280750 0.817315090 0.143573570 C15 C 1.061988220 0.828450410 0.418599510 C16 C 0.840163070 0.886047430 0.252611540 C17 C 0.838931240 0.985010150 0.183898030 C18 C 1.168536740 0.921554040 0.312104100 C19 C 1.071978290 0.898299830 0.268708360 C20 C 1.213039210 0.898274450 0.409922030 C21 C 1.361039900 0.900507170 0.552879970 C22 C 1.302709020 0.849538660 0.611181700 C23 C 0.505134550 1.003107130 0.301021160 C24 C 0.563463690 1.054071900 0.242702340 C25 C 1.050982330 0.746894120 -0.244740140 C26 C 0.992641270 0.695928250 -0.186437500 N1 N 0.958518720 0.706840870 -0.078971210 N2 N 1.061668930 0.796968030 -0.182075640 N3 N 1.206988660 0.829952020 0.560250000 N4 N 1.310131660 0.920086090 0.457158080 N5 N 0.567787970 0.953021620 0.311658100 N6 N 0.670941090 1.043147410 0.208557800 O1 O 1.338472130 0.828314270 0.695549510 O2 O 1.445409100 0.921738130 0.588665190 O3 O 0.411148530 1.006870860 0.334954530 O4 O 0.518068910 1.100293240 0.228036410 O5 O 1.084863290 0.743146860 -0.338727960 O6 O 0.977905930 0.649721350 -0.231855120 H1 H 0.872015460 0.795759340 0.303382720 H2 H 0.892768490 0.728679180 0.129447020 H3 H 1.081757320 0.893812880 -0.059464930 H4 H 0.690398510 0.856164490 0.331714370 H5 H 1.053371830 0.954221550 0.122106020 H6 H 1.021419570 0.792432360 0.460447090 H7 H 0.879398850 1.021296880 0.142802360 H8 H 1.210403480 0.957572850 0.271556990 H9 H 0.528253360 0.919813940 0.350249820 H10 H 0.708310200 1.077131970 0.170266360 H11 H 1.349520860 0.953684080 0.419659440 H12 H 1.169468590 0.796355280 0.599621600 H13 H 0.920200110 0.672856820 -0.041627230 H14 H 1.100268650 0.830176990 -0.221598600 #END data_TH5_00183 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.6728 _cell_length_b 19.7036 _cell_length_c 12.1118 _cell_angle_alpha 90.0 _cell_angle_beta 79.4913 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.316184920 0.462630570 0.702172040 C2 C 0.282307010 0.539262010 1.039894930 C3 C 0.342257280 0.332537420 0.673317030 C4 C 0.304993970 0.266926400 0.697758630 C5 C 0.220617250 0.482622720 0.890533450 C6 C 0.212698310 0.257710790 0.768494940 C7 C 0.374600970 0.548480000 0.969158930 C8 C 0.157571070 0.314096310 0.814866240 C9 C 0.230583300 0.496394760 0.657474280 C10 C 0.389735190 0.524537050 0.858408090 C11 C 0.145372030 0.445575730 0.833086030 C12 C 0.194903080 0.378673870 0.790308120 C13 C 0.151191810 0.560762950 0.529898400 C14 C 0.287364660 0.387906160 0.719442100 C15 C 0.237377120 0.532912930 0.558854000 C16 C 0.313078730 0.491855810 0.819670190 C17 C 0.205045850 0.506092410 0.999956770 C18 C 0.052692460 0.514479330 0.700403720 C19 C 0.138120850 0.487164850 0.728340210 C20 C 0.058897210 0.551551740 0.600637620 C21 C -0.027257680 0.617462120 0.472441540 C22 C 0.073847640 0.627554680 0.394951770 C23 C 0.442502500 0.607307850 1.119800360 C24 C 0.341399590 0.597204240 1.197293240 C25 C 0.226564740 0.132575350 0.749481600 C26 C 0.327674830 0.142670630 0.671999840 N1 N 0.357301730 0.209395700 0.653505080 N2 N 0.178513570 0.191543350 0.790532320 N3 N 0.153891350 0.597992320 0.431494180 N4 N -0.024896650 0.580150950 0.568529120 N5 N 0.449344580 0.581752690 1.012411980 N6 N 0.270556350 0.563901620 1.149433970 O1 O 0.082207410 0.659158720 0.308346430 O2 O -0.103131550 0.640647590 0.450383810 O3 O 0.510832660 0.635633190 1.151111240 O4 O 0.325501900 0.617104410 1.293169380 O5 O 0.192003020 0.076880770 0.772538720 O6 O 0.377356430 0.095386560 0.630513180 H1 H 0.387951740 0.469797970 0.647170960 H2 H 0.413783900 0.339114550 0.618456690 H3 H 0.086207060 0.306404980 0.869525240 H4 H 0.461466090 0.531931650 0.804340080 H5 H 0.073607690 0.438411340 0.888093510 H6 H 0.308458240 0.540339810 0.503506420 H7 H 0.133882350 0.499220390 1.055401630 H8 H -0.019118540 0.507646000 0.754577150 H9 H 0.516399600 0.588786790 0.962318060 H10 H 0.204315800 0.557617430 1.201503930 H11 H -0.092072230 0.573923200 0.618763400 H12 H 0.220015840 0.605075030 0.379569290 H13 H 0.424075640 0.215248330 0.602293800 H14 H 0.111983220 0.184085610 0.841472080 #END data_TH5_00184 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 16.912 _cell_length_b 18.7255 _cell_length_c 19.7883 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.996923470 0.279769920 0.145041490 C2 C 1.014622510 0.406689390 -0.035737000 C3 C 0.920528210 0.334306940 0.246893520 C4 C 0.849216660 0.361748250 0.271903660 C5 C 0.943490530 0.329991210 0.040506330 C6 C 0.782587550 0.365472040 0.229911330 C7 C 1.081252290 0.402963990 0.006253250 C8 C 0.787201000 0.341760530 0.162864550 C9 C 0.971121560 0.206765650 0.118422280 C10 C 1.078765970 0.362425460 0.065735840 C11 C 0.873612410 0.286661990 0.067324810 C12 C 0.857815380 0.314755220 0.138589100 C13 C 0.975307990 0.079353850 0.103347000 C14 C 0.924564470 0.311023360 0.180657760 C15 C 1.006514380 0.141737850 0.131948340 C16 C 1.010240010 0.326260370 0.082573440 C17 C 0.945434330 0.369879120 -0.018291390 C18 C 0.873193500 0.149188940 0.047914660 C19 C 0.904373640 0.210496030 0.076351870 C20 C 0.908682560 0.083077580 0.061350990 C21 C 0.909874030 -0.048080290 0.043852860 C22 C 0.982861060 -0.052159160 0.089855730 C23 C 1.157698360 0.481836160 -0.070379740 C24 C 1.084704680 0.485922620 -0.116375940 C25 C 0.701809000 0.417952460 0.321994500 C26 C 0.774800510 0.413878440 0.367993830 N1 N 0.841947330 0.385942900 0.338248050 N2 N 0.712877960 0.393157740 0.256903240 N3 N 1.008698010 0.012466290 0.115337320 N4 N 0.879636260 0.019680230 0.033982580 N5 N 1.148809550 0.440434270 -0.013071910 N6 N 1.019741320 0.447645790 -0.094415660 O1 O 1.015071020 -0.108089370 0.102618200 O2 O 0.881269700 -0.100613510 0.018299810 O3 O 1.218360340 0.512767400 -0.083694010 O4 O 1.084550280 0.520265340 -0.168006410 O5 O 0.639367740 0.441264890 0.341676910 O6 O 0.773173460 0.433803420 0.425998010 H1 H 1.048733670 0.276874570 0.177692040 H2 H 0.971758930 0.331655670 0.279820800 H3 H 0.735276580 0.344878230 0.130778270 H4 H 1.130671510 0.359896980 0.097890780 H5 H 0.821805590 0.289560300 0.034670580 H6 H 1.058109400 0.138268700 0.164388660 H7 H 0.894184070 0.373113910 -0.051149780 H8 H 0.821638330 0.151485260 0.015335050 H9 H 1.197396770 0.438248890 0.016744490 H10 H 0.972094550 0.450844940 -0.125241530 H11 H 0.831549590 0.021524130 0.003558780 H12 H 1.056842220 0.008933480 0.145560270 H13 H 0.889566520 0.383600160 0.369174040 H14 H 0.664264200 0.396185760 0.227184340 #END data_TH5_00185 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.9708 _cell_length_b 14.5461 _cell_length_c 23.1513 _cell_angle_alpha 90.0 _cell_angle_beta 79.1575 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.369086540 1.161594710 0.759018120 C2 C 0.176087220 1.065244660 0.854986220 C3 C 0.403911190 1.111783930 0.649497190 C4 C 0.388500690 1.112104080 0.592898170 C5 C 0.244646870 1.165609700 0.785168680 C6 C 0.329411260 1.156103620 0.582589770 C7 C 0.235175840 1.021247170 0.865296470 C8 C 0.285669600 1.199826410 0.628869830 C9 C 0.367715590 1.264182590 0.773508530 C10 C 0.299349220 1.049810030 0.835256320 C11 C 0.259728130 1.243024890 0.739940860 C12 C 0.301263260 1.199177950 0.684595660 C13 C 0.408160460 1.407568860 0.805741380 C14 C 0.360460240 1.155100470 0.694922430 C15 C 0.417315270 1.313265680 0.794641840 C16 C 0.303842300 1.121531340 0.795496400 C17 C 0.181107470 1.137854300 0.814625610 C18 C 0.299073030 1.401308960 0.774021000 C19 C 0.308518170 1.308261590 0.763183660 C20 C 0.349069310 1.451567590 0.795437090 C21 C 0.387996430 1.601426000 0.828172680 C22 C 0.452727130 1.553226590 0.839462600 C23 C 0.167271900 0.915746560 0.937755710 C24 C 0.102541320 0.963939140 0.926457090 C25 C 0.355538750 1.113819080 0.476946580 C26 C 0.420266150 1.065612970 0.488240130 N1 N 0.430547630 1.069475670 0.545572950 N2 N 0.316082950 1.154707080 0.525604050 N3 N 0.456554380 1.460240020 0.827053840 N4 N 0.342084600 1.545471330 0.807094980 N5 N 0.227782640 0.949337430 0.905818270 N6 N 0.113320550 1.034571610 0.885849870 O1 O 0.496927910 1.594161130 0.857888220 O2 O 0.378275230 1.682518620 0.837182630 O3 O 0.165033840 0.852983530 0.972183810 O4 O 0.046374140 0.941319440 0.951466440 O5 O 0.340518190 1.115550790 0.428827150 O6 O 0.459168810 1.027174210 0.449531050 H1 H 0.415031960 1.127381470 0.767035170 H2 H 0.449783090 1.077528120 0.657007040 H3 H 0.240056870 1.233686760 0.620420220 H4 H 0.344774210 1.015286670 0.843557740 H5 H 0.213779680 1.277234120 0.731927250 H6 H 0.463244790 1.279865710 0.802766940 H7 H 0.135050100 1.171453690 0.806968030 H8 H 0.253515840 1.436028260 0.766193600 H9 H 0.269998870 0.916904170 0.913727560 H10 H 0.070196800 1.065678640 0.878864570 H11 H 0.299682880 1.578195550 0.799864930 H12 H 0.499492100 1.429415670 0.834712810 H13 H 0.473398730 1.037404920 0.552342620 H14 H 0.273597810 1.186192080 0.517483490 #END data_TH5_00186 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.6911 _cell_length_b 12.4896 _cell_length_c 16.6264 _cell_angle_alpha 90.0 _cell_angle_beta 97.7071 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.725353640 0.723507330 0.166590340 C2 C 0.744176850 0.559118480 -0.058634330 C3 C 0.892768600 0.719319990 0.275703310 C4 C 1.000676280 0.744288950 0.296164170 C5 C 0.782428080 0.708070550 0.032311310 C6 C 1.056357850 0.794586750 0.239356880 C7 C 0.688492390 0.508822090 -0.001829320 C8 C 1.004190920 0.819965060 0.162028750 C9 C 0.678421420 0.832243450 0.138967800 C10 C 0.679884620 0.558728770 0.072488860 C11 C 0.828403890 0.816593390 0.061455230 C12 C 0.897679600 0.795033960 0.142337020 C13 C 0.557904390 0.981565040 0.132906340 C14 C 0.841896880 0.744647210 0.199247580 C15 C 0.590831450 0.881120170 0.164371010 C16 C 0.726645230 0.657682280 0.089219970 C17 C 0.791312290 0.659377350 -0.041184090 C18 C 0.702243120 0.981763150 0.050691650 C19 C 0.734200920 0.882631010 0.082055400 C20 C 0.613580600 1.031859930 0.076095020 C21 C 0.491969550 1.188134390 0.067195390 C22 C 0.430976350 1.133036700 0.129427560 C23 C 0.646437170 0.352941190 -0.092923640 C24 C 0.707446510 0.408035120 -0.155149170 C25 C 1.222638230 0.796542100 0.336589600 C26 C 1.161643150 0.741435010 0.398817560 N1 N 1.055741410 0.720503940 0.372355590 N2 N 1.163605090 0.817935740 0.262312110 N3 N 0.470174430 1.034317620 0.156454020 N4 N 0.578025400 1.131744420 0.046399520 N5 N 0.642870180 0.409122670 -0.021736550 N6 N 0.750730210 0.506557510 -0.131778370 O1 O 0.354253460 1.173621740 0.152792590 O2 O 0.466072080 1.274629680 0.038725340 O3 O 0.604744020 0.266623340 -0.105740480 O4 O 0.716593210 0.367611890 -0.219803400 O5 O 1.315616530 0.819286620 0.351927800 O6 O 1.203806870 0.718257820 0.465997400 H1 H 0.682055440 0.684395940 0.210760400 H2 H 0.850394930 0.680385460 0.320125340 H3 H 1.048026260 0.858897000 0.118500150 H4 H 0.636605670 0.519105930 0.116044260 H5 H 0.871699670 0.855698500 0.017280830 H6 H 0.547176840 0.842873560 0.208321570 H7 H 0.834238220 0.697628360 -0.085578570 H8 H 0.744786810 1.021383210 0.006684800 H9 H 0.602401490 0.371818780 0.018680810 H10 H 0.790692330 0.541892430 -0.173399850 H11 H 0.617434900 1.169056100 0.005337270 H12 H 0.429164900 0.998983660 0.197434940 H13 H 1.016588270 0.684164930 0.414016420 H14 H 1.204868750 0.854251170 0.221932320 #END data_TH5_00187 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.6138 _cell_length_b 12.5177 _cell_length_c 31.4027 _cell_angle_alpha 90.0 _cell_angle_beta 48.3812 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.028155580 0.045888280 0.395320380 C2 C 0.270138900 -0.022675350 0.219118970 C3 C -0.076784250 0.211207540 0.417543140 C4 C -0.135583460 0.262209520 0.410710330 C5 C 0.100917530 -0.023289480 0.301375170 C6 C -0.154009890 0.213457040 0.378614800 C7 C 0.288566420 0.026073180 0.251214260 C8 C -0.113654100 0.113653450 0.353317130 C9 C -0.021134430 -0.062682310 0.419136450 C10 C 0.212471300 0.050189370 0.308769910 C11 C -0.005945230 -0.044339160 0.335920020 C12 C -0.055701300 0.063876590 0.360274060 C13 C -0.091974590 -0.212862000 0.483059640 C14 C -0.037243160 0.112716240 0.392428590 C15 C -0.047041650 -0.112755090 0.466877250 C16 C 0.119377890 0.025549530 0.333528230 C17 C 0.175596540 -0.047363060 0.244544500 C18 C -0.083904390 -0.210316600 0.402650430 C19 C -0.039591240 -0.111525360 0.386981840 C20 C -0.110395200 -0.261618370 0.450962300 C21 C -0.184286790 -0.418694000 0.515353460 C22 C -0.164104660 -0.365285200 0.550513550 C23 C 0.463861900 0.028966080 0.167931170 C24 C 0.443674270 -0.024427800 0.132770110 C25 C -0.256215800 0.365284790 0.395942850 C26 C -0.236024000 0.418695060 0.431098490 N1 N -0.177210340 0.361512100 0.435105700 N2 N -0.212903750 0.267073450 0.372931550 N3 N -0.119552780 -0.266774750 0.530796100 N4 N -0.155232860 -0.361224920 0.468617310 N5 N 0.383710660 0.049207180 0.224182660 N6 N 0.348015100 -0.045233710 0.162011120 O1 O -0.185842510 -0.406939080 0.592379300 O2 O -0.222853680 -0.504834000 0.527932800 O3 O 0.544290870 0.051429610 0.147558630 O4 O 0.507282830 -0.046436130 0.083102350 O5 O -0.306443990 0.406702170 0.389072140 O6 O -0.269421630 0.504615570 0.453512420 H1 H 0.042485800 0.083795440 0.420276100 H2 H -0.062975300 0.249633790 0.442474270 H3 H -0.128369560 0.076603940 0.328555200 H4 H 0.227515560 0.087932240 0.333235660 H5 H -0.020267810 -0.082247050 0.310960750 H6 H -0.033108100 -0.075703460 0.492018550 H7 H 0.162111840 -0.085101740 0.219320510 H8 H -0.098488560 -0.248751130 0.378097330 H9 H 0.398137820 0.084409590 0.246816050 H10 H 0.335826220 -0.080429920 0.138289490 H11 H -0.169008800 -0.397426540 0.445864290 H12 H -0.106713460 -0.232564810 0.554396040 H13 H -0.164543900 0.397716430 0.458396990 H14 H -0.226859750 0.232861870 0.349874190 #END data_TH5_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 12.9997 _cell_length_b 11.18 _cell_length_c 27.6485 _cell_angle_alpha 90.0 _cell_angle_beta 140.7366 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.008288460 0.751450980 0.841470760 C2 C -0.160828330 0.925786180 0.909306910 C3 C 0.316128310 0.699344390 0.948376920 C4 C 0.448285540 0.637228260 1.016262340 C5 C -0.073328950 0.752254280 0.896804510 C6 C 0.426955090 0.566594050 1.049904730 C7 C -0.139504150 0.996419880 0.875662440 C8 C 0.273446690 0.558005080 1.015698230 C9 C -0.115374800 0.651018490 0.789150660 C10 C -0.084696090 0.944307480 0.852504420 C11 C -0.031189420 0.620728200 0.903733170 C12 C 0.143671860 0.619611740 0.948702720 C13 C -0.311214010 0.530616260 0.675398520 C14 C 0.165040210 0.690371700 0.914998710 C15 C -0.201794750 0.626647630 0.715934540 C16 C -0.051962300 0.823015930 0.863100890 C17 C -0.127371310 0.802962650 0.919828590 C18 C -0.244492620 0.485314120 0.783249360 C19 C -0.136749040 0.580258740 0.822852450 C20 C -0.332553760 0.459986940 0.709038150 C21 C -0.535401870 0.332566790 0.593364600 C22 C -0.512029400 0.409940870 0.556512800 C23 C -0.228733930 1.178595150 0.886959540 C24 C -0.252079790 1.101219710 0.923822700 C25 C 0.717930820 0.508538130 1.155871960 C26 C 0.741300040 0.585922950 1.119021150 N1 N 0.603107730 0.643197930 1.052260220 N2 N 0.561789430 0.506371520 1.117431120 N3 N -0.401330060 0.502186610 0.601463080 N4 N -0.442672760 0.365369890 0.666627210 N5 N -0.174257200 1.118206080 0.866306020 N6 N -0.215578790 0.981377560 0.931473610 O1 O -0.585638950 0.390951560 0.492733600 O2 O -0.628461200 0.249104060 0.560292280 O3 O -0.256292630 1.284654420 0.876922810 O4 O -0.299069080 1.142817650 0.944506290 O5 O 0.828774090 0.453749090 1.214326780 O6 O 0.871616690 0.595615920 1.146778380 H1 H 0.024871040 0.806376100 0.815310560 H2 H 0.333942980 0.753775330 0.922798790 H3 H 0.258240650 0.503084130 1.042208290 H4 H -0.068586610 0.999785950 0.826519960 H5 H -0.047777110 0.565810650 0.929893380 H6 H -0.186176940 0.680768560 0.689369920 H7 H -0.144289090 0.749082680 0.945927840 H8 H -0.261915020 0.430086550 0.808766060 H9 H -0.159444420 1.170360030 0.842089850 H10 H -0.231551380 0.931517860 0.955854570 H11 H -0.459375250 0.313564660 0.690166610 H12 H -0.387226780 0.552398430 0.576414510 H13 H 0.620394080 0.693867780 1.028643310 H14 H 0.548267080 0.455015560 1.142398580 #END data_TH5_00189 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 14.2107 _cell_length_b 10.2427 _cell_length_c 34.2422 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.916428080 0.412687010 0.859681850 C2 C 0.840739520 0.346944270 0.979824340 C3 C 0.790822180 0.359120990 0.806733440 C4 C 0.700805470 0.383417890 0.791694910 C5 C 0.835658930 0.471239710 0.920259940 C6 C 0.642123200 0.475460970 0.809717720 C7 C 0.899423970 0.254903870 0.961802460 C8 C 0.673395100 0.543300190 0.842798520 C9 C 0.958986160 0.549728590 0.860395150 C10 C 0.926260890 0.271463480 0.922738790 C11 C 0.807824070 0.583032080 0.893037490 C12 C 0.762338220 0.518716520 0.857450030 C13 C 1.074198550 0.717177810 0.848568980 C14 C 0.821127270 0.426508980 0.839394160 C15 C 1.045447340 0.586716730 0.845519030 C16 C 0.894447580 0.379031450 0.902205110 C17 C 0.808829620 0.455646180 0.958802560 C18 C 0.928028570 0.770895470 0.881586780 C19 C 0.900199630 0.641937880 0.878451830 C20 C 1.015520010 0.809219410 0.866594090 C21 C 1.131525470 0.986130370 0.855243670 C22 C 1.195806760 0.885301750 0.835499200 C23 C 0.907424620 0.122489350 1.022359740 C24 C 0.843130150 0.223311060 1.042101240 C25 C 0.515340960 0.435322500 0.761400780 C26 C 0.579622450 0.334485240 0.741659370 N1 N 0.666808830 0.318205490 0.758857230 N2 N 0.553132350 0.496503380 0.793770080 N3 N 1.160624720 0.759617620 0.834068210 N4 N 1.046956850 0.937914940 0.868986930 N5 N 0.929491330 0.148270080 0.983819960 N6 N 0.815818660 0.326570340 1.018731790 O1 O 1.271642800 0.914536980 0.822234030 O2 O 1.153800880 1.099370600 0.858421560 O3 O 0.936363780 0.027637730 1.039497630 O4 O 0.818494390 0.212448620 1.075684730 O5 O 0.437359540 0.458913580 0.749325120 O6 O 0.555192690 0.274055290 0.713138770 H1 H 0.962058900 0.341116280 0.845668780 H2 H 0.835696020 0.287674280 0.792561520 H3 H 0.627413930 0.614350350 0.856530690 H4 H 0.971709800 0.199639150 0.909061920 H5 H 0.762194080 0.654597790 0.907053320 H6 H 1.091401680 0.516236840 0.831511100 H7 H 0.763427830 0.526326520 0.973028690 H8 H 0.883135970 0.842915690 0.895486250 H9 H 0.971906270 0.080985610 0.971200460 H10 H 0.773471290 0.392212740 1.032139560 H11 H 1.005345230 1.005492200 0.881923270 H12 H 1.203765450 0.694258520 0.820975820 H13 H 0.708382430 0.251437750 0.745529660 H14 H 0.509956700 0.562680610 0.806469090 #END data_TH5_00190 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.5178 _cell_length_b 14.3811 _cell_length_c 12.3314 _cell_angle_alpha 90.0 _cell_angle_beta 113.3953 _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 0.799406500 0.964809120 0.751211670 C2 C 0.928217050 0.716458870 0.922857770 C3 C 0.711792900 0.956722000 0.524556390 C4 C 0.645825630 0.915184390 0.431059030 C5 C 0.804764210 0.809663310 0.835099950 C6 C 0.598934780 0.844689710 0.453867480 C7 C 0.975108630 0.786953700 0.900053850 C8 C 0.617963780 0.815657050 0.570196450 C9 C 0.756616850 0.996732350 0.831325090 C10 C 0.936351890 0.869267330 0.844375540 C11 C 0.712625770 0.834342780 0.793424750 C12 C 0.683176830 0.857023160 0.661951000 C13 C 0.717491820 1.102316450 0.951690030 C14 C 0.730151330 0.927646570 0.639101480 C15 C 0.760666940 1.084328530 0.879589430 C16 C 0.851740010 0.880284770 0.812252070 C17 C 0.842517980 0.728201430 0.890010770 C18 C 0.666844520 0.943265380 0.925241420 C19 C 0.709643510 0.926109500 0.854178850 C20 C 0.670605750 1.031820800 0.974505700 C21 C 0.628074940 1.137356580 1.099629790 C22 C 0.679439070 1.214580570 1.074639640 C23 C 1.104560030 0.694187750 0.989469880 C24 C 1.053190120 0.616958760 1.014441260 C25 C 0.509835120 0.828525370 0.240485910 C26 C 0.561206580 0.905744500 0.215499470 N1 N 0.624711790 0.941869890 0.313994990 N2 N 0.533878600 0.805311060 0.358177110 N3 N 0.719479780 1.189362780 1.002526640 N4 N 0.628656990 1.052800850 1.046727620 N5 N 1.060176730 0.772299320 0.934246710 N6 N 0.969342990 0.635744920 0.978430450 O1 O 0.684199880 1.291714710 1.115451140 O2 O 0.590032190 1.150159370 1.161243300 O3 O 1.178488510 0.686669700 1.016451400 O4 O 1.084318810 0.545094640 1.062213720 O5 O 0.452584010 0.791054780 0.162333850 O6 O 0.546760400 0.932601460 0.116529170 H1 H 0.835869310 1.019623110 0.733479130 H2 H 0.747701720 1.011237310 0.505942920 H3 H 0.581278050 0.761028280 0.586893670 H4 H 0.973219380 0.923407250 0.827123460 H5 H 0.676168600 0.779524920 0.811162040 H6 H 0.796782050 1.139386330 0.862481640 H7 H 0.806788030 0.673202270 0.908073030 H8 H 0.630370690 0.889179760 0.943458620 H9 H 1.094856090 0.822590820 0.918364840 H10 H 0.936296260 0.584220240 0.995474880 H11 H 0.594536540 1.002595210 1.063996730 H12 H 0.753083870 1.240968230 0.986855500 H13 H 0.658022480 0.992684210 0.296143550 H14 H 0.499459880 0.754320090 0.373266710 #END data_TH5_00191 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.2633 _cell_length_b 12.0696 _cell_length_c 27.1746 _cell_angle_alpha 90.0 _cell_angle_beta 61.275 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.183165070 1.039291480 0.666120010 C2 C 0.373415980 1.150101090 0.504146990 C3 C 0.064421690 0.915439370 0.669120250 C4 C 0.042127640 0.816834900 0.652484280 C5 C 0.309001650 1.011558650 0.576018930 C6 C 0.103904810 0.740563550 0.618824030 C7 C 0.311641490 1.226373630 0.537807320 C8 C 0.188040570 0.762818470 0.601763180 C9 C 0.233438280 0.996033930 0.693667550 C10 C 0.248211180 1.194727540 0.590910750 C11 C 0.297497880 0.898135910 0.603823890 C12 C 0.209496530 0.860340760 0.618370340 C13 C 0.274594380 0.977391360 0.765100710 C14 C 0.147607500 0.936748920 0.652092390 C15 C 0.222948440 1.024929960 0.745913730 C16 C 0.247114230 1.087968040 0.609739670 C17 C 0.371828770 1.042100070 0.523553720 C18 C 0.346572310 0.872318580 0.678556980 C19 C 0.295329450 0.919627600 0.659945770 C20 C 0.336375300 0.901126180 0.731439330 C21 C 0.381682400 0.878330970 0.803497210 C22 C 0.314006000 0.961879260 0.840370950 C23 C 0.375158250 1.372758350 0.465303270 C24 C 0.442826410 1.289200640 0.428426990 C25 C -0.001928230 0.613404710 0.617638680 C26 C -0.069602090 0.696961310 0.654508510 N1 N -0.040775130 0.791306120 0.668467190 N2 N 0.078895280 0.643558810 0.603261930 N3 N 0.266658360 1.003631090 0.817410300 N4 N 0.386339500 0.855897090 0.752202110 N5 N 0.315657640 1.332909800 0.516817450 N6 N 0.435327200 1.185162960 0.451614950 O1 O 0.303308480 0.988775420 0.886147510 O2 O 0.427356500 0.835607830 0.818558040 O3 O 0.374420510 1.466510260 0.450066210 O4 O 0.498458770 1.313333940 0.382464640 O5 O -0.018652640 0.527609640 0.602440560 O6 O -0.142707370 0.680785640 0.670023250 H1 H 0.135130420 1.098600200 0.692292650 H2 H 0.016113660 0.973928160 0.695180290 H3 H 0.235376480 0.703225220 0.575707590 H4 H 0.200686130 1.254407980 0.616635570 H5 H 0.345535770 0.838833640 0.577648220 H6 H 0.175312380 1.083882170 0.772300350 H7 H 0.419948570 0.983696190 0.497166440 H8 H 0.394587600 0.813196720 0.652827860 H9 H 0.271476770 1.388906720 0.540650120 H10 H 0.480361500 1.130998160 0.426831520 H11 H 0.431223410 0.800696160 0.728368990 H12 H 0.222320830 1.058587960 0.842190160 H13 H -0.086084700 0.845597380 0.692769980 H14 H 0.122806420 0.587687470 0.578955960 #END data_TH5_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,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 18.0074 _cell_length_b 10.8833 _cell_length_c 21.7725 _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 0.322656480 0.130811730 0.397450700 C2 C 0.428509470 0.314402450 0.549151190 C3 C 0.178237350 0.121132850 0.397423440 C4 C 0.110881090 0.185602100 0.397421130 C5 C 0.361731560 0.314517340 0.453466790 C6 C 0.110881640 0.314405320 0.397421200 C7 C 0.428511640 0.185600520 0.549150550 C8 C 0.178238230 0.378873710 0.397425470 C9 C 0.361775850 0.185482060 0.341454270 C10 C 0.394839170 0.121128590 0.500903870 C11 C 0.322658240 0.369190170 0.397451430 C12 C 0.244462620 0.314520780 0.397430370 C13 C 0.428619650 0.185595650 0.245799720 C14 C 0.244462050 0.185484740 0.397429040 C15 C 0.394912570 0.121129360 0.294031990 C16 C 0.361732030 0.185482580 0.453466760 C17 C 0.394836380 0.378873120 0.500904580 C18 C 0.394921500 0.378867180 0.294034640 C19 C 0.361779050 0.314518380 0.341455140 C20 C 0.428625080 0.314398230 0.245801490 C21 C 0.497517730 0.320543490 0.147200920 C22 C 0.497514110 0.179445770 0.147200120 C23 C 0.497359980 0.179453810 0.647773760 C24 C 0.497351650 0.320553270 0.647777360 C25 C -0.026810780 0.320554110 0.397431800 C26 C -0.026811240 0.179455020 0.397436690 N1 N 0.042585460 0.125249530 0.397423910 N2 N 0.042586030 0.374758590 0.397425150 N3 N 0.462791770 0.125240650 0.196894180 N4 N 0.462804700 0.374750810 0.196898930 N5 N 0.462653920 0.125249240 0.598071340 N6 N 0.462655570 0.374755450 0.598069920 O1 O 0.525962710 0.120670380 0.106486630 O2 O 0.525957590 0.379317300 0.106482860 O3 O 0.525799820 0.120677500 0.688491110 O4 O 0.525776350 0.379330750 0.688501330 O5 O -0.083665660 0.379332080 0.397451780 O6 O -0.083666500 0.120677990 0.397467130 H1 H 0.322657870 0.030658020 0.397451460 H2 H 0.177622100 0.021425600 0.397421350 H3 H 0.177623120 0.478580960 0.397426760 H4 H 0.395146260 0.021421340 0.501345300 H5 H 0.322660340 0.469343880 0.397454700 H6 H 0.395216100 0.021421900 0.293590270 H7 H 0.395145440 0.478580480 0.501344680 H8 H 0.395234340 0.478574610 0.293596260 H9 H 0.463100300 0.032236690 0.598702590 H10 H 0.463093390 0.467768010 0.598703930 H11 H 0.463248600 0.467763530 0.196264530 H12 H 0.463235760 0.032227970 0.196261320 H13 H 0.041699630 0.032236800 0.397433290 H14 H 0.041699970 0.467771340 0.397427360 #END data_TH5_00193 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 14.4668 _cell_length_b 12.0427 _cell_length_c 34.5609 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.473999070 0.519394130 0.892864470 C2 C 0.735386000 0.364554360 0.867663820 C3 C 0.386606190 0.613274590 0.835740860 C4 C 0.345051800 0.601349930 0.799354170 C5 C 0.569151710 0.368608940 0.867185250 C6 C 0.343542500 0.497322880 0.781165120 C7 C 0.736896160 0.468578560 0.885853940 C8 C 0.383588420 0.405112760 0.799343140 C9 C 0.423438360 0.431060710 0.916548620 C10 C 0.653831920 0.522740670 0.894724880 C11 C 0.471207050 0.326869160 0.859201790 C12 C 0.424459330 0.417619010 0.835254200 C13 C 0.338174110 0.355489170 0.970186390 C14 C 0.425969690 0.521833650 0.853476480 C15 C 0.381920870 0.445615570 0.952235200 C16 C 0.570664380 0.472822410 0.885407400 C17 C 0.650810120 0.314577550 0.858325540 C18 C 0.378908810 0.237451590 0.915841010 C19 C 0.421928990 0.326844100 0.898327500 C20 C 0.336670020 0.251460350 0.951998920 C21 C 0.248703160 0.168698590 1.006433390 C22 C 0.250353710 0.282656750 1.026357600 C23 C 0.908318530 0.469256520 0.887206400 C24 C 0.906664400 0.355305140 0.867276320 C25 C 0.260088070 0.574425270 0.724520540 C26 C 0.261748070 0.688384760 0.744444640 N1 N 0.304398160 0.690798260 0.780212590 N2 N 0.301475630 0.489284650 0.744977450 N3 N 0.295286960 0.365645550 1.006139940 N4 N 0.292376530 0.164124980 0.970908700 N5 N 0.822594210 0.515199920 0.894613210 N6 N 0.819668860 0.313686980 0.859379670 O1 O 0.214750830 0.298000940 1.057493520 O2 O 0.211711150 0.089108730 1.020967050 O3 O 0.979759990 0.514947930 0.895712830 O4 O 0.976727520 0.306066770 0.859174130 O5 O 0.224990050 0.560846620 0.693185020 O6 O 0.228041410 0.769752470 0.729706880 H1 H 0.475174810 0.600281830 0.907008270 H2 H 0.387399490 0.694168150 0.849572620 H3 H 0.382048900 0.324952160 0.785013230 H4 H 0.655766890 0.603249780 0.908807020 H5 H 0.470038730 0.245980890 0.845058280 H6 H 0.382692710 0.525797890 0.966561320 H7 H 0.650407200 0.234029590 0.844248030 H8 H 0.377353340 0.156574000 0.902009110 H9 H 0.824784590 0.590289830 0.907753630 H10 H 0.819677300 0.238541500 0.846245850 H11 H 0.290721180 0.088503160 0.958129750 H12 H 0.295814120 0.440265970 1.019630640 H13 H 0.304964170 0.766450610 0.792986180 H14 H 0.299851680 0.414692640 0.731482910 #END data_TH5_00194 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.6217 _cell_length_b 17.5365 _cell_length_c 34.3435 _cell_angle_alpha 90.0 _cell_angle_beta 15.8796 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.413019890 0.013247250 0.139701480 C2 C 0.797825800 -0.114981440 0.054539500 C3 C 0.029722630 -0.056036190 0.274366870 C4 C -0.240168540 -0.094279810 0.397568740 C5 C 0.401924220 -0.044053140 0.209764960 C6 C -0.410352500 -0.105331250 0.510352910 C7 C 0.968014200 -0.103928180 -0.058245700 C8 C -0.310819210 -0.078152810 0.500051340 C9 C 0.323621330 0.088051600 0.200861900 C10 C 0.853648710 -0.062627940 -0.036480260 C11 C 0.098060790 -0.007206180 0.348431880 C12 C -0.044179760 -0.040471720 0.378070560 C13 C 0.294204410 0.223846910 0.223643210 C14 C 0.126308950 -0.029398940 0.265083730 C15 C 0.394134060 0.160899700 0.155759370 C16 C 0.572416980 -0.032981360 0.096777000 C17 C 0.513088990 -0.084745210 0.189212320 C18 C 0.053619680 0.138786620 0.381432640 C19 C 0.153138480 0.076980570 0.313846800 C20 C 0.124038500 0.212796050 0.336420380 C21 C 0.085723660 0.352251630 0.365191550 C22 C 0.272142070 0.364357280 0.241645600 C23 C 1.384093720 -0.176508250 -0.223536550 C24 C 1.197646520 -0.188622890 -0.099979860 C25 C -0.796032510 -0.172746530 0.652176400 C26 C -0.609590950 -0.160645380 0.528620810 N1 N -0.347699400 -0.122275110 0.412398270 N2 N -0.677367290 -0.143684690 0.630875740 N3 N 0.358978170 0.298457300 0.182394010 N4 N 0.029350510 0.277049850 0.400856930 N5 N 1.250092890 -0.135018310 -0.190403110 N6 N 0.920425760 -0.156424240 0.028073280 O1 O 0.337338250 0.427202070 0.199835960 O2 O -0.004430120 0.405011090 0.426325170 O3 O 1.630224380 -0.201640660 -0.341037850 O4 O 1.288428390 -0.223856210 -0.114537910 O5 O -1.029557590 -0.205425450 0.759967500 O6 O -0.687770360 -0.183249250 0.533467160 H1 H 0.545356840 0.021840530 0.052001180 H2 H 0.159772410 -0.047777620 0.187671220 H3 H -0.444244640 -0.087008080 0.587967000 H4 H 0.987213340 -0.054400550 -0.124502220 H5 H -0.034257620 -0.015802140 0.436124970 H6 H 0.525726660 0.170079490 0.068561740 H7 H 0.383172840 -0.093625710 0.275804280 H8 H -0.078238380 0.130857000 0.468837580 H9 H 1.375615640 -0.127502740 -0.272877430 H10 H 0.800139280 -0.164877250 0.108495200 H11 H -0.093738230 0.269970090 0.482452120 H12 H 0.481685440 0.307337380 0.101097080 H13 H -0.227211460 -0.114734760 0.331822060 H14 H -0.802688330 -0.152098160 0.713197090 #END data_TH5_00195 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 21.3312 _cell_length_b 21.3312 _cell_length_c 21.3312 _cell_angle_alpha 117.1854 _cell_angle_beta 117.1854 _cell_angle_gamma 117.1854 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.450844400 0.812743480 0.424567080 C2 C 0.136249190 0.563736780 0.299895390 C3 C 0.687034990 1.006923790 0.665511470 C4 C 0.777850600 1.048380210 0.763903900 C5 C 0.302206890 0.638292310 0.355045320 C6 C 0.741746260 0.956684190 0.737783900 C7 C 0.172349170 0.655428290 0.326010330 C8 C 0.614787780 0.823436580 0.613245680 C9 C 0.406248000 0.716088460 0.316358540 C10 C 0.274119210 0.738961770 0.366906000 C11 C 0.384023840 0.643039130 0.376225450 C12 C 0.525767690 0.783365550 0.516704260 C13 C 0.356181480 0.617358230 0.150397060 C14 C 0.561938110 0.875227190 0.542870790 C15 C 0.399484010 0.712997110 0.247145140 C16 C 0.338374490 0.730151840 0.381210610 C17 C 0.201877700 0.555476530 0.314644760 C18 C 0.327224250 0.529501680 0.194866960 C19 C 0.370073510 0.624223140 0.290187340 C20 C 0.320068380 0.525656550 0.124270090 C21 C 0.266786100 0.419606890 -0.048008870 C22 C 0.306342020 0.520059290 -0.019391090 C23 C 0.002952610 0.582849230 0.270356800 C24 C -0.036586210 0.482411430 0.241760060 C25 C 0.962603310 1.130877790 0.964408650 C26 C 1.002151050 1.231327770 0.993024770 N1 N 0.905169180 1.179916480 0.889165620 N2 N 0.835230310 1.002289800 0.838569130 N3 N 0.347522890 0.609892660 0.077801710 N4 N 0.277561600 0.432249610 0.027186570 N5 N 0.104398570 0.660231750 0.310039040 N6 N 0.034460380 0.482605370 0.259439810 O1 O 0.301523920 0.519916260 -0.078097300 O2 O 0.229035960 0.335791060 -0.130540300 O3 O -0.051245140 0.592900980 0.258758790 O4 O -0.123713680 0.408796830 0.206352990 O5 O 1.038024670 1.162769690 1.046589470 O6 O 1.110517240 1.346909140 1.099050450 H1 H 0.478914710 0.884041450 0.444874720 H2 H 0.715978710 1.078703260 0.686747400 H3 H 0.587833480 0.753252620 0.594045390 H4 H 0.301302870 0.809600540 0.386872070 H5 H 0.355945440 0.571737140 0.355914360 H6 H 0.427209180 0.783530190 0.266606360 H7 H 0.173163230 0.484148840 0.294168840 H8 H 0.299036530 0.458059180 0.173876720 H9 H 0.129365440 0.725947650 0.328526780 H10 H 0.007296700 0.415900980 0.240220520 H11 H 0.251157440 0.365378630 0.007223660 H12 H 0.373260420 0.675453670 0.095562370 H13 H 0.932666880 1.247282450 0.909498430 H14 H 0.810589910 0.937223170 0.821175300 #END data_TH5_00196 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 33.9346 _cell_length_b 11.4829 _cell_length_c 13.7324 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.350830330 0.019028420 0.862751190 C2 C 0.383058240 0.351662210 0.983496970 C3 C 0.404396440 -0.093387120 0.764950400 C4 C 0.441718190 -0.145596950 0.764715830 C5 C 0.383463590 0.142186970 0.983588780 C6 C 0.464751450 -0.145217450 0.849454970 C7 C 0.360024040 0.351283870 0.898760640 C8 C 0.450487600 -0.092624720 0.934516130 C9 C 0.330886310 -0.042569740 0.948243070 C10 C 0.348689210 0.245469920 0.856352380 C11 C 0.393458290 0.019732380 1.019579630 C12 C 0.413620770 -0.041290710 0.934109400 C13 C 0.280129930 -0.148052880 1.032929160 C14 C 0.390545560 -0.041673000 0.849217640 C15 C 0.294205800 -0.095055890 0.947851900 C16 C 0.360388540 0.141807640 0.898697940 C17 C 0.394782070 0.246227290 1.025918790 C18 C 0.340293480 -0.094286230 1.117420470 C19 C 0.353960450 -0.042186140 1.033136900 C20 C 0.303161650 -0.147666760 1.117670210 C21 C 0.251923810 -0.256388540 1.208924150 C22 C 0.226692950 -0.256807820 1.116094920 C23 C 0.358520770 0.567190220 0.894712350 C24 C 0.383757260 0.567604860 0.987533920 C25 C 0.518582010 -0.252291420 0.766309680 C26 C 0.493351180 -0.252698870 0.673479010 N1 N 0.457079540 -0.198896440 0.681764720 N2 N 0.501698520 -0.198159820 0.845914960 N3 N 0.243377370 -0.202163800 1.036479340 N4 N 0.287992750 -0.201411770 1.200636600 N5 N 0.349034650 0.458205840 0.859047990 N6 N 0.393652010 0.458938890 1.023198210 O1 O 0.194571070 -0.301879400 1.113438760 O2 O 0.240825000 -0.301128580 1.283599360 O3 O 0.347837330 0.656175240 0.856051630 O4 O 0.394103110 0.656934840 1.026198590 O5 O 0.550870450 -0.296312420 0.768970390 O6 O 0.504620560 -0.297048830 0.598796190 H1 H 0.332919850 0.018736060 0.796861240 H2 H 0.386801190 -0.094162510 0.698964980 H3 H 0.468553800 -0.092807700 0.999722850 H4 H 0.330857510 0.246142200 0.790754910 H5 H 0.411368500 0.020034080 1.085470010 H6 H 0.276142930 -0.095840350 0.882642460 H7 H 0.412609900 0.247485650 1.091516760 H8 H 0.357888630 -0.094471210 1.183409240 H9 H 0.332396740 0.459318630 0.797859210 H10 H 0.410284370 0.460596940 1.084387550 H11 H 0.304288920 -0.201837250 1.262390600 H12 H 0.226407610 -0.203134010 0.975847800 H13 H 0.440788070 -0.199843740 0.620007170 H14 H 0.518671570 -0.198571740 0.906545440 #END data_TH5_00197 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.527 _cell_length_b 11.0032 _cell_length_c 18.7551 _cell_angle_alpha 90.0 _cell_angle_beta 68.9722 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.330677020 0.972018940 0.252663390 C2 C 0.392200700 1.173087050 0.400828290 C3 C 0.316895640 1.089579290 0.140616970 C4 C 0.340142040 1.158390160 0.073952760 C5 C 0.403258590 1.069738000 0.283145640 C6 C 0.395551280 1.184463080 0.047040980 C7 C 0.336792280 1.147011210 0.427741540 C8 C 0.427771630 1.141755700 0.086766450 C9 C 0.365847840 0.857848960 0.234139520 C10 C 0.314608100 1.081838190 0.381884690 C11 C 0.433223860 1.020272970 0.202858290 C12 C 0.404499450 1.073909760 0.152514260 C13 C 0.385803020 0.643923500 0.222000730 C14 C 0.348990250 1.047787640 0.179473810 C15 C 0.348032990 0.738755650 0.241577490 C16 C 0.347749790 1.043617420 0.310106620 C17 C 0.425485660 1.134016170 0.328029620 C18 C 0.458908120 0.790925770 0.187734400 C19 C 0.421357420 0.883968200 0.207181680 C20 C 0.441212040 0.669995060 0.195094110 C21 C 0.464374380 0.450709450 0.181314160 C22 C 0.403676130 0.422149110 0.210791840 C23 C 0.322802800 1.252298080 0.550313560 C24 C 0.383500550 1.280873330 0.520828000 C25 C 0.389020790 1.299721120 -0.062974600 C26 C 0.328321240 1.271167340 -0.033490280 N1 N 0.309628550 1.202719830 0.032630530 N2 N 0.416963450 1.253228820 -0.019500810 N3 N 0.370016520 0.522322770 0.228414680 N4 N 0.477352160 0.572827560 0.176295250 N5 N 0.305201800 1.187645390 0.500507470 N6 N 0.412535980 1.238148490 0.448375770 O1 O 0.386864430 0.319190190 0.217914180 O2 O 0.498130730 0.371545320 0.163865670 O3 O 0.292835160 1.284369720 0.612680960 O4 O 0.404100700 1.336764540 0.558626130 O5 O 0.410514950 1.358722750 -0.120141440 O6 O 0.299243300 1.306390280 -0.066088290 H1 H 0.287592370 0.951745220 0.273591210 H2 H 0.273962420 1.069901740 0.160962580 H3 H 0.470623020 1.162450550 0.065448660 H4 H 0.271664690 1.062132460 0.403259650 H5 H 0.476308110 1.040550490 0.181935970 H6 H 0.305231930 0.717588420 0.262350440 H7 H 0.468327750 1.154673520 0.307739370 H8 H 0.501892430 0.810123380 0.166851060 H9 H 0.265116950 1.169494250 0.520722400 H10 H 0.452475340 1.257665550 0.429717590 H11 H 0.517496910 0.590236450 0.156781200 H12 H 0.330135680 0.502077530 0.247770050 H13 H 0.269555330 1.184640470 0.051371490 H14 H 0.456916760 1.272794370 -0.039633190 #END data_TH5_00198 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 21.9717 _cell_length_b 21.9717 _cell_length_c 21.9717 _cell_angle_alpha 117.3039 _cell_angle_beta 117.3039 _cell_angle_gamma 117.3039 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.162764480 0.542099490 0.355265560 C2 C -0.120223910 0.412172140 0.060797030 C3 C 0.157497160 0.552860240 0.475443430 C4 C 0.087544670 0.486744990 0.467261890 C5 C -0.055132520 0.374588860 0.138615810 C6 C -0.038466280 0.353918700 0.347335660 C7 C 0.005786490 0.544996880 0.180720130 C8 C -0.094657750 0.287069760 0.235465450 C9 C 0.155428390 0.463368490 0.289777570 C10 C 0.101738180 0.592591790 0.280041740 C11 C -0.070446640 0.296275690 0.133315180 C12 C -0.024936690 0.353072230 0.244409130 C13 C 0.234152240 0.425067140 0.264741490 C14 C 0.101303000 0.486138140 0.364552520 C15 C 0.257469500 0.510800800 0.337336990 C16 C 0.071105030 0.507653960 0.258756830 C17 C -0.150419670 0.326797020 0.040063520 C18 C 0.005317950 0.245013640 0.097355460 C19 C 0.029189060 0.330302110 0.169632020 C20 C 0.108141130 0.292242150 0.144811630 C21 C 0.183391040 0.246544770 0.113399350 C22 C 0.321430210 0.392049310 0.244775270 C23 C -0.055404500 0.589950920 0.106109080 C24 C -0.193448720 0.444445760 -0.025260060 C25 C -0.058559350 0.348335540 0.447588720 C26 C 0.079477210 0.493843740 0.578961930 N1 N 0.139608250 0.549357500 0.576020780 N2 N -0.104492700 0.292055620 0.343707690 N3 N 0.333504650 0.467784790 0.308193020 N4 N 0.089401230 0.210483100 0.075868410 N5 N 0.031492600 0.626387900 0.197070100 N6 N -0.212603450 0.369087900 -0.035240410 O1 O 0.412485780 0.436408180 0.288890280 O2 O 0.159448240 0.169681070 0.048074910 O3 O -0.025646690 0.666505650 0.127656070 O4 O -0.278702840 0.399777640 -0.113154950 O5 O -0.121887650 0.288040700 0.436617190 O6 O 0.131147580 0.554779790 0.677440600 H1 H 0.260746590 0.645381750 0.448515150 H2 H 0.254981590 0.655684330 0.568752740 H3 H -0.192267320 0.184252050 0.143103330 H4 H 0.198983000 0.695586200 0.372518170 H5 H -0.168431430 0.192995010 0.040061750 H6 H 0.355378960 0.613446270 0.430061190 H7 H -0.248265240 0.224147660 -0.053131670 H8 H -0.091866010 0.142016880 0.004400840 H9 H 0.122059230 0.722552800 0.283153450 H10 H -0.304032180 0.273418390 -0.122355100 H11 H -0.001072220 0.114311910 -0.010899440 H12 H 0.425022710 0.563450030 0.394628750 H13 H 0.230507050 0.645284000 0.663302070 H14 H -0.195581290 0.196143370 0.257786970 #END data_TH5_00199 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.2308 _cell_length_b 19.4822 _cell_length_c 16.7274 _cell_angle_alpha 90.0 _cell_angle_beta 133.6765 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.007596330 0.968213270 0.152391600 C2 C 0.219460080 0.779653140 0.185484850 C3 C -0.286427610 0.972920680 0.001905260 C4 C -0.423112820 0.945824130 -0.038892010 C5 C 0.086554090 0.849379460 0.213999530 C6 C -0.422278590 0.891145210 0.016001480 C7 C 0.218631390 0.834331910 0.130595220 C8 C -0.284758790 0.863504370 0.111747390 C9 C 0.089342980 0.985525300 0.271615230 C10 C 0.151196700 0.896883720 0.117470710 C11 C 0.009141750 0.867017550 0.253984110 C12 C -0.150376780 0.890554170 0.151444330 C13 C 0.228420300 1.054695000 0.435543500 C14 C -0.151212530 0.945332860 0.096452850 C15 C 0.157871760 1.047159880 0.325433430 C16 C 0.085720430 0.904156640 0.159008360 C17 C 0.152858130 0.787466840 0.227312040 C18 C 0.159556980 0.937744400 0.435281840 C19 C 0.090184110 0.930746830 0.326609950 C20 C 0.229264430 1.000015090 0.490439970 C21 C 0.372644070 1.068756110 0.661976060 C22 C 0.371724080 1.128654770 0.601840560 C23 C 0.355620000 0.765023060 0.098655360 C24 C 0.356515600 0.705121670 0.158776670 C25 C -0.702509280 0.889079070 -0.120959070 C26 C -0.703423010 0.948974170 -0.181097680 N1 N -0.562517680 0.971716380 -0.133842800 N2 N -0.560902660 0.865795190 -0.027508380 N3 N 0.299129250 1.115705810 0.493605500 N4 N 0.300769320 1.009781560 0.599949410 N5 N 0.286193770 0.824277830 0.090321740 N6 N 0.287811030 0.718359780 0.196658720 O1 O 0.430534730 1.183067040 0.646541880 O2 O 0.432197410 1.073270360 0.756769940 O3 O 0.411844130 0.760282420 0.061516610 O4 O 0.413469040 0.650472960 0.171714690 O5 O -0.817856680 0.864340290 -0.153559620 O6 O -0.819531880 0.974131640 -0.263808390 H1 H 0.006951300 1.010729450 0.109709000 H2 H -0.288324810 1.015251860 -0.041209250 H3 H -0.285365920 0.821178700 0.153615570 H4 H 0.151162910 0.938889010 0.074845420 H5 H 0.009793740 0.824498430 0.296666210 H6 H 0.157858630 1.089806820 0.283691950 H7 H 0.154118280 0.744818650 0.269676060 H8 H 0.160852530 0.895734300 0.478532510 H9 H 0.286480820 0.863302710 0.050500030 H10 H 0.289283830 0.678412260 0.236105240 H11 H 0.302294490 0.970755340 0.640676770 H12 H 0.299451340 1.155649020 0.455051630 H13 H -0.564922690 1.011198400 -0.174390070 H14 H -0.562104660 0.826311830 0.011231180 #END data_TH5_00200 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.857 _cell_length_b 18.4023 _cell_length_c 12.357 _cell_angle_alpha 90.0 _cell_angle_beta 133.5319 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.715768120 0.783630730 0.607705590 C2 C 1.048803060 0.749828980 0.818821480 C3 C 0.684095080 0.857729410 0.754599440 C4 C 0.698280320 0.923435070 0.823489740 C5 C 0.887370850 0.823498320 0.686274490 C6 C 0.752318350 0.981597860 0.824157770 C7 C 0.994765190 0.691665530 0.818149500 C8 C 0.792230500 0.974115030 0.755940460 C9 C 0.659131210 0.808917070 0.450822540 C10 C 0.886293690 0.699672830 0.750982010 C11 C 0.815778380 0.891272990 0.608942480 C12 C 0.777882020 0.909075780 0.688208320 C13 C 0.523253560 0.809981410 0.182327320 C14 C 0.723744340 0.850808370 0.687536440 C15 C 0.564745250 0.780361020 0.317379680 C16 C 0.833235910 0.765230420 0.685604280 C17 C 0.994427880 0.816062620 0.752323970 C18 C 0.672881860 0.896740660 0.318713720 C19 C 0.713268800 0.867183360 0.451490760 C20 C 0.577294900 0.868140580 0.182993960 C21 C 0.439759600 0.871965160 -0.093729190 C22 C 0.380561820 0.808252560 -0.094459450 C23 C 1.158630180 0.613000810 0.954716370 C24 C 1.217830790 0.676719590 0.955464710 C25 C 0.728628660 1.059174570 0.964366160 C26 C 0.669439760 0.995457400 0.963644610 N1 N 0.659926630 0.933283880 0.892699050 N2 N 0.764607190 1.045952790 0.893995960 N3 N 0.428436860 0.783246890 0.044742930 N4 N 0.533125680 0.895908210 0.046034620 N5 N 1.052006140 0.626774080 0.885603600 N6 N 1.156681550 0.739442160 0.886893830 O1 O 0.298048960 0.782143970 -0.209042260 O2 O 0.406554310 0.898944270 -0.207702650 O3 O 1.202691810 0.555119770 1.010791660 O4 O 1.311218060 0.671927440 1.012179330 O5 O 0.742465560 1.116596470 1.022584480 O6 O 0.633974060 0.999791660 1.021275130 H1 H 0.673751270 0.738403710 0.607185990 H2 H 0.642143420 0.813040110 0.754703860 H3 H 0.833946060 1.019473060 0.757086730 H4 H 0.845207530 0.654309370 0.751077060 H5 H 0.857802160 0.936496530 0.609466970 H6 H 0.522285530 0.735344030 0.315627560 H7 H 1.037002000 0.860747390 0.753449150 H8 H 0.714091230 0.941766200 0.317994090 H9 H 1.014050260 0.584283990 0.885989370 H10 H 1.196772940 0.780958170 0.888259530 H11 H 0.571246680 0.937915960 0.044736030 H12 H 0.388515530 0.741251320 0.042482030 H13 H 0.620749730 0.891760110 0.893137670 H14 H 0.803463870 1.088434640 0.895385210 #END data_TH5_00201 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.2114 _cell_length_b 18.4288 _cell_length_c 12.9897 _cell_angle_alpha 90.0 _cell_angle_beta 55.1187 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.713281740 0.642778160 0.783344010 C2 C 0.639962360 0.594195090 0.511778400 C3 C 0.891717020 0.723194620 0.710249330 C4 C 0.947378150 0.789868980 0.661522620 C5 C 0.639897910 0.673865260 0.658501640 C6 C 0.895902040 0.844339350 0.634232350 C7 C 0.691434220 0.539723930 0.539070880 C8 C 0.788712950 0.832191510 0.655636540 C9 C 0.596886260 0.666740840 0.898357540 C10 C 0.717192190 0.552606930 0.626724510 C11 C 0.618013610 0.743586750 0.732836630 C12 C 0.734375840 0.766227480 0.703744330 C13 C 0.435310480 0.668217190 1.114599520 C14 C 0.785943970 0.711659210 0.731086320 C15 C 0.542525810 0.640235540 1.019208610 C16 C 0.691465370 0.619296370 0.685841430 C17 C 0.614189950 0.661608080 0.572111580 C18 C 0.439513710 0.749226180 0.964599540 C19 C 0.545314450 0.721307890 0.871017720 C20 C 0.383830150 0.722683700 1.087308700 C21 C 0.214880870 0.726760590 1.308928230 C22 C 0.271273510 0.667093000 1.338823220 C23 C 0.693886300 0.455046060 0.389128640 C24 C 0.637509770 0.514720160 0.359221720 C25 C 1.059911810 0.927497540 0.561214810 C26 C 1.116305980 0.867825110 0.591100930 N1 N 1.054063560 0.804303840 0.638744030 N2 N 0.954348980 0.909820030 0.585876750 N3 N 0.376848970 0.643425320 1.237956500 N4 N 0.277121950 0.748933250 1.185088780 N5 N 0.715562040 0.473492790 0.476830240 N6 N 0.615845040 0.579008260 0.423969190 O1 O 0.226013140 0.642846150 1.443324660 O2 O 0.122649300 0.752232190 1.388527830 O3 O 0.717355650 0.396293990 0.339147440 O4 O 0.614023280 0.505687510 0.284313160 O5 O 1.105171000 0.985611380 0.519119610 O6 O 1.208554660 0.876220900 0.573892900 H1 H 0.753306610 0.600422160 0.804563560 H2 H 0.932306500 0.681389420 0.731058610 H3 H 0.749610180 0.874716920 0.634188160 H4 H 0.757040930 0.510074110 0.647172660 H5 H 0.577987920 0.785938990 0.711611260 H6 H 0.581633630 0.598078990 1.041330350 H7 H 0.574340230 0.703406850 0.550311920 H8 H 0.398918050 0.791395050 0.944468320 H9 H 0.752727070 0.433629220 0.495572400 H10 H 0.578678800 0.617818310 0.403287190 H11 H 0.238877920 0.788277340 1.166816150 H12 H 0.412950170 0.604098810 1.259095500 H13 H 1.092314410 0.765483190 0.657972240 H14 H 0.918249960 0.949672470 0.565703930 #END data_TH5_00202 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 13.4838 _cell_length_b 21.4121 _cell_length_c 12.4812 _cell_angle_alpha 90.0 _cell_angle_beta 117.806 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.177710650 1.080753390 0.821484970 C2 C 0.344665240 1.146722560 1.189733310 C3 C -0.012052490 1.022501730 0.750686140 C4 C -0.122738660 1.024466680 0.732392040 C5 C 0.202061820 1.154067310 0.982169130 C6 C -0.164165600 1.078869840 0.759852670 C7 C 0.386095060 1.092321150 1.162273200 C8 C -0.094948840 1.131364080 0.805639470 C9 C 0.181123090 1.137447660 0.748846600 C10 C 0.334944010 1.068768470 1.043855610 C11 C 0.101042390 1.181438350 0.872308330 C12 C 0.014189840 1.129022820 0.823424810 C13 C 0.216978600 1.194904360 0.604887010 C14 C 0.055690930 1.074521730 0.795912220 C15 C 0.219612370 1.138727310 0.663743590 C16 C 0.243564630 1.099566730 0.954659690 C17 C 0.252040830 1.177631450 1.098805520 C18 C 0.136728100 1.247591210 0.718701220 C19 C 0.139625160 1.191950000 0.776359680 C20 C 0.175559340 1.249308500 0.632352960 C21 C 0.210567120 1.311077220 0.485240120 C22 C 0.255943910 1.251480300 0.455155550 C23 C 0.535043220 1.082211920 1.374936450 C24 C 0.489651490 1.141804140 1.405020880 C25 C -0.350015330 1.029813810 0.695697010 C26 C -0.304630710 0.970215570 0.665624120 N1 N -0.194529310 0.973356230 0.687049090 N2 N -0.274778870 1.078741850 0.740245810 N3 N 0.254737160 1.198762310 0.518403090 N4 N 0.174505720 1.304151860 0.571612380 N5 N 0.478397270 1.063100280 1.255541230 N6 N 0.398148570 1.168486000 1.308732950 O1 O 0.290122030 1.251089250 0.381339990 O2 O 0.206923010 1.360334030 0.436472950 O3 O 0.614646340 1.054290330 1.450753570 O4 O 0.531428570 1.163526150 1.505904870 O5 O -0.444834750 1.033306550 0.681224930 O6 O -0.361634920 0.924052610 0.626108880 H1 H 0.209925930 1.038451440 0.800134720 H2 H 0.019194140 0.980158020 0.729132560 H3 H -0.127838950 1.173246550 0.826606420 H4 H 0.367669820 1.026620810 1.023555730 H5 H 0.068834020 1.223740240 0.893667660 H6 H 0.251840740 1.096876780 0.641819090 H7 H 0.220629700 1.219712280 1.121018400 H8 H 0.104831820 1.289970450 0.739301630 H9 H 0.509261730 1.023768360 1.237083620 H10 H 0.369170850 1.207721880 1.329936080 H11 H 0.144828310 1.343818870 0.590487610 H12 H 0.284893150 1.159856770 0.497621430 H13 H -0.165790830 0.933734730 0.666815150 H14 H -0.305877100 1.117694800 0.759658370 #END data_TH5_00203 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 30.7206 _cell_length_b 30.7206 _cell_length_c 13.307 _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 -0.139475460 0.446489450 0.330499590 C2 C -0.117024980 0.354201530 0.568390580 C3 C -0.181293060 0.517526070 0.375686820 C4 C -0.182954670 0.555583490 0.433602210 C5 C -0.101202510 0.420701390 0.480228940 C6 C -0.149633980 0.564788240 0.502366280 C7 C -0.150344400 0.344995710 0.499625600 C8 C -0.114617650 0.535944650 0.513289020 C9 C -0.094797810 0.450474930 0.280773740 C10 C -0.159060070 0.373915680 0.420721960 C11 C -0.077808280 0.463524300 0.457762930 C12 C -0.113235050 0.498456720 0.455833660 C13 C -0.042602850 0.450607500 0.146026990 C14 C -0.146615530 0.489235770 0.386943840 C15 C -0.085584110 0.445938680 0.179585600 C16 C -0.134582830 0.411479570 0.411340950 C17 C -0.092384210 0.392336790 0.558325830 C18 C -0.018907490 0.464352830 0.317184070 C19 C -0.061416360 0.459694760 0.349662260 C20 C -0.009281610 0.459809220 0.214790990 C21 C 0.046077620 0.460381570 0.079115950 C22 C 0.009575850 0.450299940 0.003788450 C23 C -0.168207010 0.276012930 0.587269890 C24 C -0.131709030 0.286099620 0.662605780 C25 C -0.185538900 0.633602310 0.553700700 C26 C -0.222042190 0.623517030 0.478377980 N1 N -0.217164470 0.585185110 0.425212650 N2 N -0.152618360 0.603015810 0.558419290 N3 N -0.031546390 0.446359440 0.044883110 N4 N 0.033002120 0.464182870 0.178090130 N5 N -0.174031110 0.306687010 0.512511640 N6 N -0.109484500 0.324517910 0.645713290 O1 O 0.016573690 0.446153530 -0.084967340 O2 O 0.083483940 0.464641880 0.053113870 O3 O -0.190126120 0.243506110 0.593425100 O4 O -0.123224210 0.261999140 0.731532410 O5 O -0.185821330 0.666030220 0.604939830 O6 O -0.252739160 0.647540310 0.466870360 H1 H -0.165384480 0.439330910 0.277030940 H2 H -0.207253470 0.510706640 0.322668340 H3 H -0.088991950 0.543375340 0.566735850 H4 H -0.184926810 0.366483730 0.367898600 H5 H -0.051899760 0.470679700 0.511235080 H6 H -0.111138290 0.438816100 0.125734050 H7 H -0.066662680 0.399155710 0.611961720 H8 H 0.007127010 0.471475860 0.369794800 H9 H -0.198195460 0.299598230 0.463435000 H10 H -0.085528660 0.330726880 0.695956100 H11 H 0.057410040 0.470830660 0.226852570 H12 H -0.055262570 0.439712140 -0.005666080 H13 H -0.241470800 0.578974480 0.375875920 H14 H -0.128798600 0.610102310 0.608387720 #END data_TH5_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 35.6766 _cell_length_b 16.248 _cell_length_c 19.3388 _cell_angle_alpha 90.0 _cell_angle_beta 151.0416 _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 0.234415480 0.951116730 0.218660740 C2 C 0.159327460 1.105091970 0.265759660 C3 C 0.188211540 0.798645170 0.143969680 C4 C 0.125879070 0.743467360 0.042340790 C5 C 0.138156550 1.034734790 0.123792650 C6 C 0.049730950 0.773219220 -0.082393860 C7 C 0.235475800 1.075343220 0.390494020 C8 C 0.035835720 0.858179720 -0.105627840 C9 C 0.217861610 1.003903290 0.128202990 C10 C 0.262950390 1.024960680 0.381401380 C11 C 0.093487050 1.006179820 -0.012186810 C12 C 0.097692380 0.912206970 -0.004767430 C13 C 0.244735200 1.072549450 0.064021460 C14 C 0.173978170 0.882401310 0.120191310 C15 C 0.269262380 1.023056110 0.158757410 C16 C 0.214441920 1.004930510 0.248752160 C17 C 0.110571110 1.084492260 0.131796720 C18 C 0.116891220 1.082598360 -0.090831840 C19 C 0.141576620 1.033711760 0.003245030 C20 C 0.168589170 1.102306250 -0.060707890 C21 C 0.192723030 1.174448790 -0.132709610 C22 C 0.276138560 1.141853910 0.003928640 C23 C 0.260867850 1.146489120 0.542670520 C24 C 0.177446910 1.179072010 0.406026680 C25 C -0.003412800 0.631401570 -0.168457790 C26 C 0.080004500 0.598809720 -0.031810220 N1 N 0.137003170 0.658480730 0.061050130 N2 N -0.010506120 0.716113570 -0.180576640 N3 N 0.294189880 1.093688560 0.089710270 N4 N 0.146684280 1.151334550 -0.151906590 N5 N 0.281944980 1.097389000 0.521466390 N6 N 0.134437840 1.155022260 0.279840140 O1 O 0.322352510 1.157482310 0.033575580 O2 O 0.169439040 1.217219850 -0.216909140 O3 O 0.304604830 1.162888020 0.659968990 O4 O 0.151680590 1.222608070 0.409482500 O5 O -0.058605450 0.585833700 -0.258440610 O6 O 0.094309770 0.526088420 -0.007939950 H1 H 0.293626710 0.927984440 0.315652770 H2 H 0.246937200 0.774974500 0.240167460 H3 H -0.023332290 0.880570490 -0.202542430 H4 H 0.321994200 1.002253730 0.478613290 H5 H 0.034276960 1.029315790 -0.109172470 H6 H 0.328331860 1.000336960 0.255016780 H7 H 0.051721990 1.107848640 0.035892160 H8 H 0.058070110 1.105950280 -0.187679910 H9 H 0.337075200 1.076375120 0.612480410 H10 H 0.079587090 1.176968070 0.190702550 H11 H 0.091874140 1.173274560 -0.242406160 H12 H 0.349357720 1.072660070 0.179362290 H13 H 0.191673390 0.636075000 0.150619750 H14 H -0.065813800 0.736676170 -0.271164830 #END data_TH5_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 39.6928 _cell_length_b 12.184 _cell_length_c 23.928 _cell_angle_alpha 90.0 _cell_angle_beta 36.0525 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.088869980 0.339942410 0.603831740 C2 C 0.053153480 0.378630200 0.476322710 C3 C 0.158444320 0.183113880 0.539526230 C4 C 0.213277290 0.137224260 0.461784890 C5 C 0.113304210 0.400028420 0.476514350 C6 C 0.255076740 0.188131700 0.372635560 C7 C 0.011353240 0.327726690 0.565472670 C8 C 0.242086430 0.284979810 0.361133770 C9 C 0.102422060 0.456907210 0.604603280 C10 C 0.020741990 0.313010820 0.610232250 C11 C 0.166228450 0.434157910 0.438841640 C12 C 0.187860330 0.329713570 0.438237160 C13 C 0.095292230 0.619864390 0.670490230 C14 C 0.145985670 0.278715300 0.527548060 C15 C 0.077986140 0.512237160 0.681846630 C16 C 0.071429090 0.349030510 0.565824430 C17 C 0.104387530 0.414875610 0.431835920 C18 C 0.161623060 0.614109850 0.503460030 C19 C 0.144295600 0.507908820 0.515293650 C20 C 0.137088560 0.670775120 0.581343170 C21 C 0.131700400 0.841123220 0.645082170 C22 C 0.085912820 0.785354070 0.742739740 C23 C -0.052611040 0.303309320 0.569457100 C24 C -0.006817680 0.359063800 0.471791500 C25 C 0.326390490 0.044650060 0.300669680 C26 C 0.280599310 -0.011121770 0.398327780 N1 N 0.228074090 0.041001020 0.469973740 N2 N 0.309045170 0.139613950 0.297278950 N3 N 0.072043110 0.679299360 0.745988980 N4 N 0.153007350 0.777922440 0.573298300 N5 N -0.038966840 0.292957570 0.607105710 N6 N 0.042003510 0.391573080 0.434414340 O1 O 0.063789510 0.831462410 0.811496290 O2 O 0.147730310 0.933685690 0.632475780 O3 O -0.097277660 0.271017410 0.610034470 O4 O -0.013329440 0.373210280 0.430995700 O5 O 0.374083430 0.007617080 0.232023520 O6 O 0.290140100 -0.094626480 0.411042060 H1 H 0.056366770 0.300359370 0.673152320 H2 H 0.126397220 0.143056640 0.608235580 H3 H 0.274753160 0.323734120 0.291819720 H4 H -0.011892240 0.273503940 0.679241670 H5 H 0.198728780 0.473740760 0.369521370 H6 H 0.045598160 0.473576630 0.751160020 H7 H 0.136467500 0.454186780 0.362824390 H8 H 0.193944400 0.654270740 0.434754270 H9 H -0.069551180 0.256061530 0.671484290 H10 H 0.071792350 0.428188050 0.370032760 H11 H 0.183144400 0.815764970 0.509358450 H12 H 0.041809950 0.643617650 0.810803860 H13 H 0.198332590 0.003291890 0.533912530 H14 H 0.339675530 0.175434370 0.232464860 #END data_TH5_00206 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.4949 _cell_length_b 11.2561 _cell_length_c 19.0536 _cell_angle_alpha 90.0 _cell_angle_beta 63.2016 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.141692660 0.265011290 0.030103550 C2 C 0.317798320 0.089872620 0.141066540 C3 C 0.139677370 0.496229470 0.030956740 C4 C 0.200937290 0.601995300 0.009278160 C5 C 0.311234560 0.196875860 0.033962070 C6 C 0.317072440 0.598123840 -0.031963730 C7 C 0.201664140 0.093739720 0.182307410 C8 C 0.372069080 0.488482850 -0.051567940 C9 C 0.183448490 0.200949920 -0.048859950 C10 C 0.140171350 0.149634760 0.148964440 C11 C 0.356626110 0.257845120 -0.046222860 C12 C 0.310966950 0.384523360 -0.029941110 C13 C 0.170674170 0.094291020 -0.153880880 C14 C 0.194621740 0.388401870 0.011373940 C15 C 0.119041240 0.150011030 -0.080302440 C16 C 0.194890600 0.200752650 0.075278140 C17 C 0.372566410 0.141893890 0.066437040 C18 C 0.351429910 0.142251600 -0.162825370 C19 C 0.299793780 0.197067180 -0.090175540 C20 C 0.286808690 0.090411750 -0.195120600 C21 C 0.279076670 -0.019697470 -0.305306330 C22 C 0.151856270 -0.015451630 -0.260128700 C23 C 0.202993190 -0.016399910 0.294631940 C24 C 0.330216010 -0.020626710 0.249456680 C25 C 0.329019270 0.818110230 -0.036033270 C26 C 0.201798060 0.822351040 0.009151180 N1 N 0.149696050 0.713014150 0.027557940 N2 N 0.374665510 0.705515370 -0.052331870 N3 N 0.109671810 0.041579960 -0.188231350 N4 N 0.334642050 0.034061370 -0.268117440 N5 N 0.150657330 0.040842790 0.256372260 N6 N 0.375623900 0.033342400 0.176480410 O1 O 0.093380920 -0.059077770 -0.285993840 O2 O 0.326589260 -0.066842030 -0.368815190 O3 O 0.152833780 -0.060206350 0.359013470 O4 O 0.386050120 -0.067941470 0.276205330 O5 O 0.384661690 0.907255250 -0.055703730 O6 O 0.151448350 0.915029220 0.027132640 H1 H 0.051389270 0.268018730 0.062172980 H2 H 0.049804910 0.500209510 0.062870610 H3 H 0.461998680 0.486470150 -0.083501580 H4 H 0.050301300 0.152138930 0.181384000 H5 H 0.446929750 0.254832090 -0.078287780 H6 H 0.029080990 0.152522980 -0.048861620 H7 H 0.462497920 0.138402410 0.035003880 H8 H 0.441271600 0.138756170 -0.195232070 H9 H 0.066836460 0.042922600 0.286860710 H10 H 0.459532900 0.029845730 0.147407740 H11 H 0.418421370 0.030558030 -0.298595790 H12 H 0.025721840 0.043666580 -0.159143870 H13 H 0.065873430 0.717225650 0.057336830 H14 H 0.458571690 0.704137100 -0.082125100 #END data_TH5_00207 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.0346 _cell_length_b 27.5613 _cell_length_c 40.7885 _cell_angle_alpha 90.0 _cell_angle_beta 168.6268 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.581094960 0.599893330 0.288803630 C2 C -1.130251490 0.639029200 -0.183261230 C3 C 0.745637270 0.544729320 0.285499290 C4 C 0.686314370 0.538442820 0.234424940 C5 C -0.279303600 0.647014260 0.031299420 C6 C 0.432418320 0.574750300 0.141982900 C7 C -0.876356020 0.602723250 -0.090818610 C8 C 0.237564650 0.617381450 0.100514320 C9 C 0.892810400 0.648355480 0.380764700 C10 C -0.320083280 0.588559290 0.063681660 C11 C 0.111199150 0.667088320 0.117718130 C12 C 0.297775250 0.623288840 0.151418380 C13 C 1.609135130 0.704854000 0.604800190 C14 C 0.552140610 0.586916140 0.244030420 C15 C 1.374904130 0.658209000 0.538060010 C16 C -0.024952430 0.610641870 0.123907630 C17 C -0.828148480 0.661211580 -0.121303140 C18 C 0.866824460 0.730863010 0.353076420 C19 C 0.638445550 0.684729380 0.288153700 C20 C 1.355221460 0.741162520 0.512355040 C21 C 2.081735180 0.801096750 0.738963370 C22 C 2.359875100 0.761322800 0.840230620 C23 C -1.741576190 0.592800750 -0.307641290 C24 C -2.019730630 0.632569910 -0.408917120 C25 C 0.558686040 0.526477840 0.127712560 C26 C 0.836778830 0.486702720 0.228967980 N1 N 0.873941540 0.496628440 0.272856350 N2 N 0.382102240 0.566960350 0.093781150 N3 N 2.094460900 0.716709580 0.762701520 N4 N 1.602578250 0.787045110 0.583618390 N5 N -1.192575020 0.581645550 -0.157245620 N6 N -1.684387920 0.651977940 -0.336312570 O1 O 2.780719340 0.768788140 0.977804520 O2 O 2.270914450 0.841695480 0.792182200 O3 O -1.987947720 0.572857060 -0.356794740 O4 O -2.497861310 0.645754810 -0.542455020 O5 O 0.499838130 0.522393070 0.081421680 O6 O 1.009568290 0.449477680 0.267022190 H1 H 0.778508880 0.571662050 0.360682210 H2 H 0.942814560 0.516400910 0.357019920 H3 H 0.041631220 0.645263330 0.028907630 H4 H -0.127467710 0.560416560 0.134251130 H5 H -0.086251310 0.695319510 0.045830550 H6 H 1.574760060 0.630362150 0.610654520 H7 H -1.028607090 0.689281420 -0.193850130 H8 H 0.673559920 0.759229880 0.282544050 H9 H -1.014851140 0.555376640 -0.091906200 H10 H -1.873368160 0.678142120 -0.404490160 H11 H 1.423984660 0.813638420 0.518349670 H12 H 2.282545160 0.690865200 0.830939540 H13 H 1.058100860 0.470084990 0.339526710 H14 H 0.199629800 0.592856470 0.026957640 #END data_TH5_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 22.9747 _cell_length_b 12.1824 _cell_length_c 35.7331 _cell_angle_alpha 90.0 _cell_angle_beta 146.0452 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.326894290 0.656693530 0.665861440 C2 C 0.332262090 0.359161870 0.733709130 C3 C 0.298818310 0.638169260 0.579027800 C4 C 0.234492830 0.602506220 0.515459740 C5 C 0.242775940 0.501446870 0.652136220 C6 C 0.138821600 0.552080140 0.472377820 C7 C 0.427932600 0.409588780 0.776792070 C8 C 0.107377390 0.537261360 0.492819650 C9 C 0.253051440 0.730690370 0.648624560 C10 C 0.430741910 0.506595830 0.757244060 C11 C 0.149834450 0.563368200 0.586129690 C12 C 0.171342220 0.572699490 0.555644040 C13 C 0.196198370 0.893613790 0.650390940 C14 C 0.267185430 0.623218750 0.598803310 C15 C 0.272706300 0.836677860 0.671042540 C16 C 0.338619430 0.551963690 0.695296230 C17 C 0.239296350 0.405688050 0.671031850 C18 C 0.081270050 0.735771440 0.584840700 C19 C 0.157208310 0.680172150 0.605466660 C20 C 0.100530100 0.843185990 0.607313010 C21 C 0.037446100 1.008765670 0.607111340 C22 C 0.142248040 1.064005710 0.654303310 C23 C 0.524649580 0.265296770 0.862898850 C24 C 0.419845570 0.210049700 0.815700020 C25 C 0.100659800 0.528340290 0.384460660 C26 C 0.205467890 0.583572270 0.431657450 N1 N 0.262656150 0.615557020 0.493058590 N2 N 0.077328890 0.517873090 0.409603320 N3 N 0.212003320 1.000563070 0.671499060 N4 N 0.026680940 0.902875020 0.588052590 N5 N 0.518468150 0.360446820 0.838665150 N6 N 0.333141240 0.262768420 0.755210380 O1 O 0.161741740 1.156379850 0.674729250 O2 O -0.030378080 1.055125600 0.588211890 O3 O 0.606356110 0.227744310 0.917269000 O4 O 0.414237780 0.126462390 0.830743910 O5 O 0.043141440 0.496495490 0.329354180 O6 O 0.235273980 0.597733180 0.415875050 H1 H 0.401286590 0.695902410 0.699362190 H2 H 0.372726320 0.677112440 0.611993470 H3 H 0.033168500 0.498128990 0.459086390 H4 H 0.505213870 0.544974130 0.790969830 H5 H 0.075446090 0.524153410 0.552632800 H6 H 0.346502810 0.876464800 0.704397960 H7 H 0.165648190 0.365998560 0.638057820 H8 H 0.006951610 0.697484150 0.551502740 H9 H 0.588146480 0.395922910 0.870317650 H10 H 0.264645340 0.225410490 0.724636760 H11 H -0.042782670 0.867541740 0.556953880 H12 H 0.280715360 1.038055750 0.702623090 H13 H 0.331534400 0.651819120 0.523621130 H14 H 0.008027070 0.481318170 0.377940660 #END data_TH5_00209 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 20.8697 _cell_length_b 28.5231 _cell_length_c 12.1111 _cell_angle_alpha 80.2286 _cell_angle_beta 131.4306 _cell_angle_gamma 52.8861 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.902622770 0.199432270 0.540992260 C2 C 1.142282130 0.105687650 1.188875790 C3 C 1.329026430 -0.002016600 0.955804530 C4 C 1.664302780 -0.183891810 1.368452350 C5 C 1.220332400 0.017067000 1.148511340 C6 C 1.918963680 -0.348050900 1.777648440 C7 C 0.887614670 0.269849150 0.779673960 C8 C 1.838617250 -0.330506630 1.774629390 C9 C 0.814989500 0.193738280 0.449542110 C10 C 0.799388660 0.307405820 0.554318590 C11 C 1.373926820 -0.104378890 1.298298150 C12 C 1.507066510 -0.150455500 1.365850420 C13 C 0.480813720 0.302919930 -0.003063760 C14 C 1.251943670 0.014000440 0.955911460 C15 C 0.521977290 0.329953010 0.020539850 C16 C 0.965210600 0.181522700 0.738576600 C17 C 1.308996250 -0.021094180 1.373162990 C18 C 1.031538040 0.001478730 0.839331740 C19 C 1.070104150 0.029285950 0.859472640 C20 C 0.735460550 0.138768720 0.406119590 C21 C 0.402941620 0.243615500 -0.041244430 C22 C 0.123981200 0.423439480 -0.489491610 C23 C 0.795188390 0.368903510 0.802066740 C24 C 1.074192870 0.189059330 1.250363570 C25 C 2.355957760 -0.559718550 2.222085200 C26 C 2.076992510 -0.379888740 1.773838580 N1 N 1.755693530 -0.208072580 1.387462890 N2 N 2.249008720 -0.526071520 2.180134800 N3 N 0.190523630 0.435733200 -0.426386110 N4 N 0.683807550 0.117750780 0.366260220 N5 N 0.728500880 0.392002240 0.608764790 N6 N 1.221803570 0.074008810 1.401417460 O1 O -0.134550500 0.544878250 -0.869006100 O2 O 0.376842410 0.215225210 -0.047299300 O3 O 0.645790590 0.481497650 0.632599100 O4 O 1.157271420 0.151807820 1.454418790 O5 O 2.647611580 -0.718797170 2.584305830 O6 O 2.136238380 -0.389145060 1.762624470 H1 H 0.704601210 0.327080280 0.222809530 H2 H 1.133786300 0.124149880 0.640935600 H3 H 2.037652360 -0.458494380 2.093292800 H4 H 0.601897100 0.434889560 0.237747520 H5 H 1.571943010 -0.232022180 1.616480500 H6 H 0.323312950 0.457527560 -0.298298710 H7 H 1.505768170 -0.147761570 1.690106760 H8 H 1.227121380 -0.125087880 1.153998380 H9 H 0.544070270 0.511139190 0.313521930 H10 H 1.405201490 -0.043956500 1.697195240 H11 H 0.865487540 -0.000068170 0.658748350 H12 H 0.004406350 0.555003890 -0.724882280 H13 H 1.574539600 -0.090840060 1.094726400 H14 H 2.435645050 -0.645928310 2.478368770 #END data_TH5_00210 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.8671 _cell_length_b 10.8866 _cell_length_c 33.769 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.508353490 0.797578070 0.104251810 C2 C 0.279369410 0.649312130 0.134043370 C3 C 0.584913510 0.914734090 0.159493720 C4 C 0.619493150 0.911242680 0.197205960 C5 C 0.421931270 0.645148450 0.135328460 C6 C 0.617409360 0.802688850 0.219509060 C7 C 0.281452390 0.757862510 0.111739300 C8 C 0.580741700 0.697514390 0.204123740 C9 C 0.549546430 0.690094370 0.083635420 C10 C 0.354380420 0.810148790 0.101213900 C11 C 0.504495870 0.596675340 0.145528400 C12 C 0.546755820 0.701763600 0.166878460 C13 C 0.621411940 0.585084870 0.032259030 C14 C 0.548844810 0.810512950 0.144534730 C15 C 0.586217890 0.692318840 0.047012690 C16 C 0.424018230 0.753896670 0.112984880 C17 C 0.350211980 0.592928000 0.145845660 C18 C 0.582041190 0.475095950 0.091639170 C19 C 0.547456540 0.581342540 0.105978040 C20 C 0.619323660 0.476528860 0.054560540 C21 C 0.693310210 0.363212200 0.002649540 C22 C 0.695595330 0.482129560 -0.021781410 C23 C 0.134599180 0.767219950 0.109363240 C24 C 0.132317200 0.648311730 0.133799920 C25 C 0.690113640 0.901449450 0.274850130 C26 C 0.692390720 1.020368820 0.250419180 N1 N 0.656582930 1.013661260 0.213675960 N2 N 0.652545330 0.803378980 0.256880490 N3 N 0.659133730 0.582314140 -0.004467990 N4 N 0.655085650 0.372023590 0.038732780 N5 N 0.209539380 0.810804500 0.100641920 N6 N 0.205504260 0.600522280 0.143844840 O1 O 0.727136120 0.487011730 -0.053833700 O2 O 0.722959340 0.269029630 -0.009045940 O3 O 0.074871300 0.818468750 0.098638090 O4 O 0.070688450 0.600503140 0.143437850 O5 O 0.719206950 0.894840350 0.307443450 O6 O 0.723374020 1.112839560 0.262659820 H1 H 0.509971940 0.881985550 0.086909060 H2 H 0.586854020 0.999229120 0.142470590 H3 H 0.579452740 0.613947620 0.221631630 H4 H 0.355336030 0.894200100 0.083943370 H5 H 0.502871070 0.512267540 0.162870820 H6 H 0.588165280 0.775870210 0.029512250 H7 H 0.347942440 0.508913380 0.163104190 H8 H 0.580754290 0.390578300 0.108666190 H9 H 0.210100320 0.889216530 0.084525420 H10 H 0.203057570 0.522163110 0.159944140 H11 H 0.654057460 0.292937590 0.054497570 H12 H 0.661112810 0.660008400 -0.020914590 H13 H 0.658545390 1.092725050 0.197921700 H14 H 0.651506900 0.725659300 0.273336200 #END data_TH5_00211 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 17.4788 _cell_length_b 16.2073 _cell_length_c 19.2725 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.093254110 0.494303960 0.336058060 C2 C 0.232211960 0.422318240 0.510283580 C3 C 0.037440860 0.643187010 0.336291610 C4 C 0.051831690 0.728224410 0.337633830 C5 C 0.212482890 0.493946950 0.402444200 C6 C 0.127306620 0.757350430 0.339914670 C7 C 0.156738750 0.393189700 0.508002110 C8 C 0.188469350 0.701469620 0.340857860 C9 C 0.140854930 0.466768960 0.273679210 C10 C 0.108977860 0.414715830 0.452483890 C11 C 0.232937160 0.548207200 0.340279950 C12 C 0.173753610 0.617642470 0.339524050 C13 C 0.167517820 0.398620320 0.165470350 C14 C 0.098142280 0.588463870 0.337237650 C15 C 0.116331010 0.418420480 0.218892430 C16 C 0.136872640 0.464767510 0.400159290 C17 C 0.260007280 0.473003130 0.457048700 C18 C 0.267360510 0.476693950 0.223459280 C19 C 0.216467340 0.495944880 0.275965110 C20 C 0.242994010 0.427741040 0.167753090 C21 C 0.274006980 0.358867010 0.056318340 C22 C 0.191326810 0.326964020 0.053818970 C23 C 0.173548130 0.317977480 0.619046810 C24 C 0.256225090 0.349893290 0.621549440 C25 C 0.083102100 0.902775390 0.340450980 C26 C 0.000422010 0.870868690 0.337958000 N1 N -0.007245590 0.786018120 0.336774330 N2 N 0.138959250 0.842439580 0.341193910 N3 N 0.145748470 0.350119880 0.109076390 N4 N 0.291958120 0.406528590 0.113499900 N5 N 0.131496300 0.342933210 0.562069780 N6 N 0.277699930 0.399352950 0.566486290 O1 O 0.168205690 0.284658200 0.006720360 O2 O 0.319763230 0.343152070 0.011296100 O3 O 0.147539210 0.274192190 0.663896580 O4 O 0.299093600 0.332706450 0.668488290 O5 O 0.097803330 0.975540320 0.341685880 O6 O -0.053760880 0.917050840 0.337123100 H1 H 0.034567550 0.471654490 0.334285430 H2 H -0.021198090 0.621283610 0.334525550 H3 H 0.246681150 0.724660080 0.342626740 H4 H 0.050643440 0.391839480 0.451215840 H5 H 0.291624790 0.570852940 0.342057110 H6 H 0.058026530 0.395563950 0.216627160 H7 H 0.318524460 0.495218840 0.459310280 H8 H 0.325910150 0.498921790 0.224728910 H9 H 0.077126410 0.321421580 0.561134170 H10 H 0.332332010 0.419916520 0.568847870 H11 H 0.346637320 0.427109040 0.114429260 H12 H 0.091422450 0.328633820 0.106713420 H13 H -0.062056100 0.765911390 0.335140570 H14 H 0.193154170 0.864399610 0.342846100 #END data_TH5_00212 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 27.8098 _cell_length_b 11.0502 _cell_length_c 20.7381 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.641508530 0.050052660 0.699727000 C2 C 0.584930110 0.268392870 0.854018180 C3 C 0.599367260 -0.155783510 0.676732360 C4 C 0.557072040 -0.216768530 0.659627580 C5 C 0.582572820 0.189499730 0.745959280 C6 C 0.514802000 -0.151384810 0.647695100 C7 C 0.627200680 0.203013640 0.865950390 C8 C 0.514782630 -0.024948410 0.652856890 C9 C 0.646750730 0.140396990 0.644351740 C10 C 0.647188880 0.130475290 0.817442140 C11 C 0.563278730 0.171060430 0.677644110 C12 C 0.556683950 0.034520550 0.669766500 C13 C 0.686322480 0.247403590 0.558402740 C14 C 0.599030640 -0.030981200 0.681719250 C15 C 0.687505910 0.160748970 0.607707790 C16 C 0.624919150 0.123999880 0.757913400 C17 C 0.562602160 0.261307350 0.793564350 C18 C 0.602924690 0.291593660 0.583834530 C19 C 0.604404870 0.205902630 0.632398940 C20 C 0.644053850 0.312793530 0.546472860 C21 C 0.682862950 0.426142080 0.457316650 C22 C 0.729166930 0.354513270 0.470386860 C23 C 0.631614820 0.281296880 0.977889860 C24 C 0.585305970 0.352909550 0.964820370 C25 C 0.469570140 -0.339833350 0.624384060 C26 C 0.515874440 -0.411459300 0.637460700 N1 N 0.555444630 -0.342423180 0.653936490 N2 N 0.473561540 -0.215766990 0.630822760 N3 N 0.726379540 0.271441710 0.520055630 N4 N 0.644499290 0.398115140 0.496947400 N5 N 0.648192680 0.212744720 0.926783660 N6 N 0.566311400 0.339401330 0.903667660 O1 O 0.765313760 0.370195490 0.439253550 O2 O 0.680431030 0.501483020 0.415287250 O3 O 0.651898220 0.285090180 1.029317520 O4 O 0.567004930 0.416353350 1.005361780 O5 O 0.432433950 -0.389100320 0.609564360 O6 O 0.517314910 -0.520401460 0.633542090 H1 H 0.674376920 -0.000785450 0.709006460 H2 H 0.631896170 -0.207252490 0.685865680 H3 H 0.481867760 0.024808930 0.643519430 H4 H 0.679920850 0.080224850 0.827177560 H5 H 0.530410640 0.221902830 0.668369310 H6 H 0.720408840 0.110622290 0.616547210 H7 H 0.529891810 0.312286520 0.784824520 H8 H 0.570386600 0.342706240 0.574204630 H9 H 0.678734350 0.166058740 0.936114320 H10 H 0.535800760 0.387132960 0.895765920 H11 H 0.614237570 0.446040280 0.487760620 H12 H 0.757166720 0.224936710 0.528104250 H13 H 0.585689390 -0.390872030 0.662416540 H14 H 0.442758440 -0.169785010 0.622061680 #END data_TH5_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,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 12.0885 _cell_length_b 14.6055 _cell_length_c 17.3592 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.594971180 0.524707280 0.079856030 C2 C 0.448657350 0.263612310 0.133406560 C3 C 0.516018470 0.613737720 -0.037813990 C4 C 0.424213310 0.655247940 -0.072581590 C5 C 0.448557280 0.428304550 0.133426500 C6 C 0.321561330 0.655248210 -0.035016130 C7 C 0.551310170 0.263611110 0.095843940 C8 C 0.310606450 0.613735910 0.037354910 C9 C 0.598329400 0.572900180 0.157987440 C10 C 0.602687330 0.346653850 0.077033090 C11 C 0.404991520 0.524706520 0.149379370 C12 C 0.401638500 0.572919840 0.071254780 C13 C 0.678415360 0.655212270 0.264265180 C14 C 0.504476550 0.572921220 0.033622090 C15 C 0.689364040 0.613708700 0.191889910 C16 C 0.551394390 0.428303600 0.095794300 C17 C 0.397270740 0.346656030 0.152200890 C18 C 0.483959030 0.613701140 0.267064000 C19 C 0.495492910 0.572897770 0.195622560 C20 C 0.575766120 0.655207320 0.301833380 C21 C 0.653508420 0.740060600 0.413134570 C22 C 0.765957200 0.740063110 0.371981410 C23 C 0.556229350 0.093848600 0.094080720 C24 C 0.443770820 0.093849800 0.135223330 C25 C 0.234015830 0.740084630 -0.142741060 C26 C 0.346465230 0.740077840 -0.183895270 N1 N 0.431321430 0.697329800 -0.144503050 N2 N 0.232470070 0.697329170 -0.071734720 N3 N 0.767506530 0.697297870 0.300980130 N4 N 0.568660250 0.697285090 0.373756670 N5 N 0.599413000 0.179407840 0.078250070 N6 N 0.400565680 0.179410010 0.151019910 O1 O 0.846923670 0.775098650 0.400058960 O2 O 0.640788400 0.775108060 0.475490570 O3 O 0.603089900 0.023751110 0.076963100 O4 O 0.396932690 0.023753760 0.152374200 O5 O 0.153039860 0.775094810 -0.170828700 O6 O 0.359172420 0.775074120 -0.246273570 H1 H 0.674791190 0.524704910 0.050647190 H2 H 0.595113760 0.614119030 -0.067381490 H3 H 0.230773060 0.614113820 0.065944290 H4 H 0.682150440 0.345894130 0.047953050 H5 H 0.325171920 0.524701520 0.178588760 H6 H 0.769195030 0.614091440 0.163297070 H7 H 0.317808190 0.345897860 0.181281830 H8 H 0.404866570 0.614074890 0.296635450 H9 H 0.673544770 0.178317280 0.051127990 H10 H 0.326434740 0.178322110 0.178143140 H11 H 0.495064000 0.697831150 0.401588640 H12 H 0.842166330 0.697840900 0.274557590 H13 H 0.504914190 0.697863070 -0.172339680 H14 H 0.157809000 0.697872820 -0.045313780 #END data_TH5_00214 loop_ _symmetry_equiv_pos_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 12.2091 _cell_length_b 17.8269 _cell_length_c 12.3929 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.140102320 0.717639840 0.774368890 C2 C 0.426397990 0.625839060 0.928290310 C3 C 0.170316560 0.803662010 0.607305840 C4 C 0.212125320 0.811141580 0.502558530 C5 C 0.292366940 0.628895580 0.786096810 C6 C 0.263846960 0.750188840 0.452450300 C7 C 0.374675320 0.686789470 0.978400850 C8 C 0.273816880 0.681693710 0.507038110 C9 C 0.065103010 0.649485240 0.762401260 C10 C 0.281181150 0.718868260 0.931805930 C11 C 0.235825290 0.604833300 0.681633990 C12 C 0.232326510 0.674798410 0.610403180 C13 C -0.100472650 0.577191090 0.778267910 C14 C 0.180509390 0.735860900 0.660601120 C15 C -0.042847070 0.644125220 0.795322190 C16 C 0.240552130 0.689957340 0.836296350 C17 C 0.384681720 0.596899800 0.831531540 C18 C 0.060651080 0.522154020 0.695065560 C19 C 0.116918900 0.588420970 0.712206030 C20 C -0.048749740 0.516236490 0.728166820 C21 C -0.217001900 0.438868680 0.742165320 C22 C -0.273660910 0.505640930 0.797052420 C23 C 0.510397630 0.686480840 1.127329820 C24 C 0.567064580 0.619715510 1.072429790 C25 C 0.298885890 0.824940840 0.287210700 C26 C 0.242234510 0.891714020 0.342105820 N1 N 0.204041190 0.878221170 0.445263520 N2 N 0.304234800 0.760148220 0.348197360 N3 N -0.209385360 0.568819700 0.809878970 N4 N -0.109188740 0.450740520 0.712829320 N5 N 0.418990730 0.713758170 1.074557030 N6 N 0.519178780 0.595684990 0.977491480 O1 O -0.367755440 0.502708210 0.826687660 O2 O -0.263898980 0.380312420 0.726056510 O3 O 0.543845090 0.712958110 1.210713130 O4 O 0.647730360 0.590574730 1.110067030 O5 O 0.335961450 0.829198960 0.197112600 O6 O 0.232121630 0.951605680 0.297747130 H1 H 0.099885880 0.765034240 0.813334300 H2 H 0.130420720 0.851191880 0.645366360 H3 H 0.314002360 0.634857470 0.467521870 H4 H 0.241761920 0.766038090 0.971250120 H5 H 0.276047230 0.557438390 0.642675370 H6 H -0.083648790 0.690978240 0.834179230 H7 H 0.425336040 0.549700740 0.793398010 H8 H 0.099928630 0.474635570 0.656356530 H9 H 0.382524130 0.757749900 1.111686820 H10 H 0.557418010 0.551651440 0.942242760 H11 H -0.072937510 0.406245460 0.676750340 H12 H -0.247831330 0.612356380 0.846171470 H13 H 0.166915500 0.922739790 0.480407170 H14 H 0.341797570 0.716633100 0.310965660 #END data_TH5_00215 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 26.8441 _cell_length_b 17.4306 _cell_length_c 13.3333 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.689225600 0.269788570 0.279077530 C2 C 0.703052870 0.421150550 0.532710320 C3 C 0.666690290 0.127162280 0.314873960 C4 C 0.632622050 0.074824060 0.355596860 C5 C 0.654737970 0.349497130 0.413084580 C6 C 0.588628390 0.101303080 0.400432320 C7 C 0.747046370 0.394674390 0.487873780 C8 C 0.578657730 0.180147870 0.404594480 C9 C 0.656287340 0.315230410 0.206848700 C10 C 0.744725160 0.345277990 0.405093140 C11 C 0.607806090 0.318794510 0.362056000 C12 C 0.612484770 0.231407990 0.364223060 C13 C 0.631883840 0.373699000 0.050991750 C14 C 0.656557490 0.204880990 0.319304760 C15 C 0.666187950 0.330974280 0.107160390 C16 C 0.698810910 0.322971510 0.368168310 C17 C 0.656690170 0.398260670 0.494813990 C18 C 0.578158110 0.383967120 0.196878510 C19 C 0.612214840 0.341759990 0.251765730 C20 C 0.587891920 0.400182750 0.095828100 C21 C 0.560676090 0.461681710 -0.062727970 C22 C 0.608868220 0.432672240 -0.111843270 C23 C 0.798907680 0.467308220 0.609069970 C24 C 0.750713900 0.496306620 0.658193180 C25 C 0.561904530 -0.031516380 0.439966720 C26 C 0.610099860 -0.060522660 0.390858280 N1 N 0.641021640 -0.004088570 0.353132480 N2 N 0.555800360 0.047204420 0.439986480 N3 N 0.640041010 0.391169870 -0.049722100 N4 N 0.554822890 0.442475380 0.037133970 N5 N 0.792341960 0.418914840 0.528047550 N6 N 0.707120820 0.470208110 0.614896430 O1 O 0.618572680 0.445463570 -0.198656280 O2 O 0.530227380 0.498629170 -0.108627140 O3 O 0.839530510 0.485749380 0.639526360 O4 O 0.751185050 0.538899390 0.729582840 O5 O 0.531666930 -0.074796830 0.475889840 O6 O 0.620018020 -0.127968900 0.385876490 H1 H 0.723434450 0.249201060 0.244215430 H2 H 0.700635280 0.106065880 0.280330580 H3 H 0.544492370 0.200046110 0.439470700 H4 H 0.779003520 0.325110570 0.370938080 H5 H 0.573599400 0.339385710 0.396922940 H6 H 0.700130410 0.310742000 0.071734400 H7 H 0.622856710 0.419089370 0.530071310 H8 H 0.543991720 0.404738480 0.230869750 H9 H 0.824430680 0.400272500 0.496458380 H10 H 0.675670680 0.489799410 0.648067610 H11 H 0.522892140 0.461984460 0.068476970 H12 H 0.671649360 0.372437340 -0.083131070 H13 H 0.672636010 -0.024071460 0.321009380 H14 H 0.523873450 0.065462660 0.472607310 #END data_TH5_00216 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 22.446 _cell_length_b 17.1681 _cell_length_c 14.6034 _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 0.374191270 0.868941790 0.521214460 C2 C 0.537392080 0.752626560 0.448481110 C3 C 0.275089320 0.809482920 0.460577580 C4 C 0.236684460 0.745180670 0.457797810 C5 C 0.447570750 0.764543540 0.537223390 C6 C 0.251269000 0.676905440 0.505435700 C7 C 0.522809250 0.820902560 0.400845460 C8 C 0.304274400 0.672860290 0.555900660 C9 C 0.380869440 0.881951990 0.624255820 C10 C 0.470211450 0.861116580 0.421724960 C11 C 0.401183960 0.742583670 0.609378300 C12 C 0.341925630 0.736593450 0.558272920 C13 C 0.381728780 0.953628060 0.765783380 C14 C 0.327314120 0.804992630 0.510550430 C15 C 0.374001090 0.951627220 0.670597900 C16 C 0.432960690 0.832941940 0.489500230 C17 C 0.499393830 0.724490950 0.517049560 C18 C 0.403191560 0.815009550 0.765922340 C19 C 0.395482560 0.813554040 0.671980010 C20 C 0.396317370 0.885354630 0.813420890 C21 C 0.397879050 0.956038400 0.961532910 C22 C 0.381899980 1.030829590 0.909347570 C23 C 0.614719930 0.811823730 0.307155720 C24 C 0.630692400 0.737025040 0.359333580 C25 C 0.158541110 0.612049120 0.453266230 C26 C 0.142566690 0.686839960 0.401074790 N1 N 0.183511190 0.746620970 0.408475360 N2 N 0.211763620 0.614362030 0.500754780 N3 N 0.375325450 1.022296080 0.815797500 N4 N 0.403588010 0.890040560 0.908077980 N5 N 0.561906000 0.846769600 0.333175080 N6 N 0.590157580 0.714513830 0.425457070 O1 O 0.375603780 1.092517160 0.947829260 O2 O 0.404884660 0.955414120 1.043492090 O3 O 0.646308530 0.837893000 0.247681440 O4 O 0.675584190 0.700772260 0.343322530 O5 O 0.126627740 0.555451390 0.452506010 O6 O 0.097347380 0.692550500 0.356824260 H1 H 0.362852360 0.922031110 0.484172330 H2 H 0.263381210 0.862060990 0.423460240 H3 H 0.315147290 0.619732190 0.592532600 H4 H 0.459335560 0.913913250 0.384438720 H5 H 0.412527130 0.689494150 0.646416950 H6 H 0.362711820 1.004808670 0.634372520 H7 H 0.511098010 0.671584290 0.553519010 H8 H 0.414489550 0.762488750 0.803450010 H9 H 0.551970960 0.895996880 0.298191630 H10 H 0.601281320 0.665128700 0.459268120 H11 H 0.414125680 0.841212820 0.943417230 H12 H 0.364800570 1.072075220 0.782333630 H13 H 0.172382830 0.795524390 0.373713230 H14 H 0.221695100 0.564660930 0.534802530 #END data_TH5_00217 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 20.7447 _cell_length_b 14.0064 _cell_length_c 12.1757 _cell_angle_alpha 90.0 _cell_angle_beta 128.917 _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 0.255987210 0.380777680 0.945229060 C2 C 0.000990660 0.462271760 0.716699230 C3 C 0.337654360 0.462141250 0.873846570 C4 C 0.367174310 0.547055020 0.858843420 C5 C 0.147456200 0.489792520 0.891607330 C6 C 0.351196200 0.634745620 0.893034530 C7 C 0.016967760 0.374580320 0.682511000 C8 C 0.305679370 0.637614360 0.942260210 C9 C 0.291374800 0.386431550 1.099375690 C10 C 0.098825160 0.344525000 0.753574340 C11 C 0.226415110 0.543067870 1.008506170 C12 C 0.276772420 0.553469500 0.956748860 C13 C 0.363384780 0.332574730 1.337941910 C14 C 0.292780880 0.465620230 0.922498670 C15 C 0.335065890 0.315881990 1.200550220 C16 C 0.163462430 0.401943670 0.857355180 C17 C 0.066853280 0.520002660 0.821990080 C18 C 0.303086120 0.491348200 1.268965600 C19 C 0.275365370 0.474279340 1.133628200 C20 C 0.347402070 0.420262140 1.372131500 C21 C 0.420887550 0.368856660 1.619640670 C22 C 0.438393320 0.272797580 1.582186100 C23 C -0.133259280 0.342098320 0.500639920 C24 C -0.150761830 0.438166260 0.538083160 C25 C 0.427110180 0.722793290 0.828979600 C26 C 0.444607860 0.626732130 0.791513860 N1 N 0.412695510 0.547561280 0.810247200 N2 N 0.381742750 0.717430140 0.876477310 N3 N 0.407697430 0.263911210 1.443875950 N4 N 0.376733630 0.433773760 1.510104650 N5 N -0.050437200 0.319461420 0.577080850 N6 N -0.081387150 0.489327320 0.643316460 O1 O 0.476341090 0.209827820 1.668111280 O2 O 0.444263710 0.385920620 1.736775150 O3 O -0.188313920 0.290390610 0.410631710 O4 O -0.220397850 0.466500850 0.479258270 O5 O 0.451461860 0.797439700 0.817425560 O6 O 0.483530230 0.621347250 0.748731940 H1 H 0.268409420 0.312590980 0.918642160 H2 H 0.350367860 0.394633680 0.847090250 H3 H 0.293652030 0.705871160 0.968431510 H4 H 0.110518370 0.276517000 0.726299650 H5 H 0.213986370 0.611252990 1.035086040 H6 H 0.347769830 0.247753920 1.175181830 H7 H 0.053810020 0.587757340 0.847654090 H8 H 0.291044090 0.558979180 1.296529340 H9 H -0.039868780 0.255952660 0.551239680 H10 H -0.093893140 0.552472480 0.666845810 H11 H 0.365672990 0.496739990 1.536377290 H12 H 0.419710980 0.200229050 1.420764640 H13 H 0.424716180 0.484777800 0.785114150 H14 H 0.370695700 0.781294390 0.900740310 #END data_TH5_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 88.9974 _cell_length_b 15.4086 _cell_length_c 12.3398 _cell_angle_alpha 90.0 _cell_angle_beta 19.1426 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.164167430 0.197490200 0.646419950 C2 C 0.065658910 -0.000701150 1.396340720 C3 C 0.148238470 0.292330710 0.584526620 C4 C 0.118888370 0.350539340 0.731652320 C5 C 0.090963330 0.147817270 1.219021940 C6 C 0.077965410 0.376654640 1.060226160 C7 C 0.106582020 -0.026817370 1.067769890 C8 C 0.066349140 0.344586610 1.242020430 C9 C 0.171923220 0.243077070 0.702060020 C10 C 0.139843290 0.034986630 0.813746610 C11 C 0.088430450 0.245821080 1.254518740 C12 C 0.095512350 0.287157200 1.094904650 C13 C 0.214809670 0.302024650 0.559166930 C14 C 0.136509730 0.260996090 0.765734740 C15 C 0.213648430 0.259243360 0.466912210 C16 C 0.131959970 0.121654310 0.889857730 C17 C 0.057952780 0.087247170 1.471246590 C18 C 0.131760910 0.311492590 1.124401380 C19 C 0.130926260 0.269236970 1.031230580 C20 C 0.173886960 0.328134690 0.887743250 C21 C 0.216177700 0.390126620 0.755824480 C22 C 0.261006690 0.361521400 0.395885640 C23 C 0.082418260 -0.181132590 1.235161740 C24 C 0.037586140 -0.152522060 1.595106670 C25 C 0.057879840 0.470155770 1.040503020 C26 C 0.102707650 0.441541980 0.680571040 N1 N 0.129070810 0.384063470 0.560127640 N2 N 0.049797100 0.434651390 1.196620880 N3 N 0.255930180 0.319915970 0.331996630 N4 N 0.176656510 0.370492020 0.968501760 N5 N 0.112800620 -0.114975830 1.004623550 N6 N 0.033528920 -0.064386320 1.641105350 O1 O 0.297949500 0.374685810 0.185007660 O2 O 0.215773580 0.427135750 0.844801470 O3 O 0.090312060 -0.256255820 1.160811530 O4 O 0.008126720 -0.203807480 1.820640280 O5 O 0.031712580 0.520149460 1.175849630 O6 O 0.113885860 0.467689520 0.516055390 H1 H 0.195987900 0.177181600 0.390932090 H2 H 0.179836930 0.272528930 0.330014260 H3 H 0.034588980 0.365213700 1.496214930 H4 H 0.171404970 0.014085890 0.560215210 H5 H 0.056608990 0.266122960 1.510014270 H6 H 0.245524750 0.239302550 0.211898620 H7 H 0.026157730 0.106779220 1.726414840 H8 H 0.100279700 0.331974620 1.378097900 H9 H 0.142185910 -0.134818300 0.768524180 H10 H 0.003808700 -0.046508200 1.879553630 H11 H 0.147389510 0.389741390 1.204825330 H12 H 0.285766120 0.301445700 0.093776870 H13 H 0.158502590 0.365787930 0.322642420 H14 H 0.020127910 0.454101690 1.433669750 #END data_TH5_00219 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.533 _cell_length_b 12.7445 _cell_length_c 23.0829 _cell_angle_alpha 90.0 _cell_angle_beta 79.1071 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.424722610 0.693545200 0.170724900 C2 C 0.356429310 0.627648100 0.006262160 C3 C 0.538064770 0.815497250 0.167490210 C4 C 0.569891530 0.914186890 0.153364480 C5 C 0.364159900 0.739489480 0.088810740 C6 C 0.530605890 0.992266640 0.129823580 C7 C 0.395712230 0.549567050 0.029803430 C8 C 0.459453520 0.971737380 0.120382110 C9 C 0.352812670 0.722894630 0.211776850 C10 C 0.419292880 0.566843700 0.083220520 C11 C 0.352015680 0.838047820 0.127156800 C12 C 0.428457710 0.874118500 0.134444860 C13 C 0.258408910 0.716469640 0.298951140 C14 C 0.467813830 0.795898310 0.158029440 C15 C 0.325657030 0.680666620 0.266766610 C16 C 0.403515390 0.661268430 0.112393970 C17 C 0.340682700 0.723090050 0.036112810 C18 C 0.247040820 0.836897460 0.219658820 C19 C 0.313454250 0.801112880 0.188192720 C20 C 0.219120500 0.794543740 0.275409000 C21 C 0.119978160 0.791583850 0.364166050 C22 C 0.163015680 0.706054320 0.389954520 C23 C 0.389567990 0.430619070 -0.054178050 C24 C 0.346540360 0.516158680 -0.079969770 C25 C 0.633995420 1.117839720 0.123896700 C26 C 0.677033510 1.032303430 0.149680490 N1 N 0.640509620 0.938038280 0.162014770 N2 N 0.564408960 1.089289020 0.116411860 N3 N 0.228571490 0.676565320 0.354562320 N4 N 0.152462630 0.827803860 0.308956530 N5 N 0.410148700 0.455835890 -0.001381910 N6 N 0.334046880 0.607085420 -0.046981900 O1 O 0.140777580 0.667662710 0.437809480 O2 O 0.061891930 0.824460600 0.390540740 O3 O 0.404172500 0.347405250 -0.078571420 O4 O 0.325305280 0.504215530 -0.125854370 O5 O 0.659540240 1.203773820 0.111156980 O6 O 0.738437860 1.046970480 0.158416550 H1 H 0.455268990 0.632830560 0.189028990 H2 H 0.568945090 0.755600530 0.185693760 H3 H 0.429513400 1.032723380 0.102136430 H4 H 0.449668720 0.505886580 0.101062670 H5 H 0.321468460 0.898757150 0.108849260 H6 H 0.355636150 0.620198700 0.285392250 H7 H 0.310234560 0.783016670 0.017509960 H8 H 0.216192380 0.897304390 0.201835500 H9 H 0.438462020 0.398709310 0.015073130 H10 H 0.305629940 0.662732990 -0.064528710 H11 H 0.123467240 0.884144430 0.292535270 H12 H 0.256314860 0.620136710 0.372138840 H13 H 0.669560130 0.882432890 0.178975180 H14 H 0.536718230 1.146456090 0.099379460 #END data_TH5_00220 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.2154 _cell_length_b 15.5247 _cell_length_c 23.1089 _cell_angle_alpha 90.0 _cell_angle_beta 70.3809 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.017620240 0.199151220 0.104098160 C2 C -0.100702160 0.210528660 -0.036942840 C3 C 0.143209580 0.307550670 0.096680810 C4 C 0.169657620 0.393702900 0.095065220 C5 C -0.080049550 0.263172950 0.055133180 C6 C 0.109665340 0.460164770 0.098527270 C7 C -0.040712970 0.144065340 -0.040404150 C8 C 0.023163340 0.440543940 0.103606580 C9 C -0.061293300 0.196735150 0.163340700 C10 C -0.000242700 0.137313650 0.004288550 C11 C -0.093408910 0.322152820 0.110504840 C12 C -0.002388900 0.355340440 0.105166410 C13 C -0.152667070 0.144462830 0.262034150 C14 C 0.057711380 0.288758450 0.101699370 C15 C -0.076592120 0.137587050 0.210538210 C16 C -0.019950300 0.196590800 0.051664930 C17 C -0.120288070 0.270311700 0.011215570 C18 C -0.196643490 0.270572410 0.217463700 C19 C -0.121396060 0.263315210 0.166808340 C20 C -0.212662500 0.210920530 0.265494720 C21 C -0.309649890 0.160156570 0.367389320 C22 C -0.243928990 0.087353160 0.363597400 C23 C -0.059208450 0.086678300 -0.135469200 C24 C -0.124919110 0.159491980 -0.131680640 C25 C 0.222256540 0.571449610 0.091832220 C26 C 0.287977530 0.498642990 0.088034750 N1 N 0.255032600 0.416184790 0.090042770 N2 N 0.138820370 0.544930700 0.096748060 N3 N -0.171243000 0.086566950 0.310869400 N4 N -0.287464810 0.215303700 0.317571850 N5 N -0.023190510 0.086038440 -0.089100630 N6 N -0.139403290 0.214782030 -0.082392700 O1 O -0.255420690 0.034753190 0.404023110 O2 O -0.375886080 0.168218700 0.410978740 O3 O -0.040663370 0.033954590 -0.176228400 O4 O -0.161111150 0.167437750 -0.169287470 O5 O 0.242558470 0.646419730 0.090563850 O6 O 0.363036450 0.512955180 0.083596200 H1 H 0.064267300 0.147470950 0.101405450 H2 H 0.190164680 0.256584940 0.093972280 H3 H -0.022760440 0.492475720 0.106254710 H4 H 0.046102590 0.085623000 0.001183710 H5 H -0.140057410 0.373830350 0.113193690 H6 H -0.030569440 0.085900490 0.208313680 H7 H -0.166824960 0.321517190 0.013472190 H8 H -0.243507540 0.321776380 0.220596320 H9 H 0.019989840 0.037692580 -0.092207810 H10 H -0.182858450 0.262431620 -0.080502940 H11 H -0.331392880 0.262950630 0.320726480 H12 H -0.128526750 0.038224920 0.309022370 H13 H 0.299100740 0.368885850 0.087489290 H14 H 0.096242190 0.593620860 0.099201850 #END data_TH5_00221 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 42.6243 _cell_length_b 12.251 _cell_length_c 17.1212 _cell_angle_alpha 90.0 _cell_angle_beta 41.2476 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.387695050 1.331273540 0.549807480 C2 C 0.244284000 1.390628280 0.740692780 C3 C 0.446485490 1.495423970 0.438581720 C4 C 0.457325170 1.600408870 0.445463250 C5 C 0.306891710 1.400956510 0.719018790 C6 C 0.426375100 1.653470670 0.555176930 C7 C 0.275232930 1.337563470 0.630982260 C8 C 0.384552400 1.601604540 0.658122920 C9 C 0.380645370 1.268759820 0.639399470 C10 C 0.322307660 1.316188630 0.565086890 C11 C 0.330414670 1.429475530 0.752856930 C12 C 0.374126230 1.497987290 0.650532620 C13 C 0.391008470 1.123523710 0.713005150 C14 C 0.405132740 1.444828720 0.540620940 C15 C 0.401260580 1.170224960 0.621026150 C16 C 0.337897020 1.347798180 0.609108590 C17 C 0.260375620 1.422374040 0.784628960 C18 C 0.339324840 1.276395320 0.840570360 C19 C 0.349637940 1.321915110 0.749313400 C20 C 0.360055990 1.176580750 0.822721310 C21 C 0.369293600 1.029366450 0.903721650 C22 C 0.403199370 0.971242820 0.783533640 C23 C 0.212143230 1.324411910 0.648200990 C24 C 0.178240640 1.382552160 0.768381210 C25 C 0.478718360 1.816335880 0.462219790 C26 C 0.512621060 1.758212010 0.342031310 N1 N 0.498523270 1.655068960 0.345351510 N2 N 0.438568600 1.757858100 0.557880950 N3 N 0.410824640 1.024384260 0.699176100 N4 N 0.350863530 1.127161930 0.911714350 N5 N 0.257710650 1.307443830 0.590707420 N6 N 0.197757290 1.410228670 0.803235910 O1 O 0.421745680 0.885195130 0.764755440 O2 O 0.359599450 0.991751840 0.985065710 O3 O 0.199603630 1.295796100 0.607417280 O4 O 0.137457720 1.402386670 0.827716080 O5 O 0.486812030 1.906764430 0.471736290 O6 O 0.548957910 1.800219870 0.251412550 H1 H 0.411759920 1.290012670 0.464498310 H2 H 0.470685220 1.455063010 0.353213880 H3 H 0.360833920 1.643397530 0.742613590 H4 H 0.345977510 1.275066480 0.480256960 H5 H 0.306346880 1.470735180 0.838167510 H6 H 0.425269060 1.128484100 0.536432120 H7 H 0.236128330 1.463400430 0.869660210 H8 H 0.315411440 1.316797880 0.925841680 H9 H 0.279644950 1.269051320 0.511628030 H10 H 0.174994300 1.448483860 0.882604060 H11 H 0.328582400 1.164515680 0.991429600 H12 H 0.433242500 0.985103070 0.620436410 H13 H 0.521215790 1.617789050 0.265489940 H14 H 0.416564300 1.797209330 0.636475840 #END data_TH5_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 16.2247 _cell_length_b 15.0771 _cell_length_c 12.2505 _cell_angle_alpha 90.0 _cell_angle_beta 93.9709 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.326051540 0.011343080 0.674077510 C2 C 0.254332570 -0.260182510 0.614095970 C3 C 0.380958270 0.100090480 0.511941100 C4 C 0.365666800 0.133123870 0.405552450 C5 C 0.230840170 -0.102934460 0.600225360 C6 C 0.289290960 0.117541680 0.348114930 C7 C 0.330706450 -0.244601420 0.671536420 C8 C 0.228127910 0.068907620 0.397004580 C9 C 0.253295620 0.049359930 0.731750050 C10 C 0.357125230 -0.157505510 0.693317330 C11 C 0.184701450 -0.017496370 0.567777310 C12 C 0.243737100 0.036543090 0.502034940 C13 C 0.184314690 0.125573620 0.871884840 C14 C 0.320250380 0.052155010 0.559577100 C15 C 0.257290190 0.094937190 0.829943980 C16 C 0.307352960 -0.087324920 0.657767290 C17 C 0.204293280 -0.188684960 0.578375840 C18 C 0.104459150 0.063749080 0.715017710 C19 C 0.176781050 0.033746950 0.674211110 C20 C 0.107938400 0.109986460 0.814452120 C21 C 0.033261820 0.187824140 0.956203300 C22 C 0.116928540 0.204896400 1.019120350 C23 C 0.358488320 -0.405961650 0.688543690 C24 C 0.274825990 -0.423030320 0.625610250 C25 C 0.332540010 0.200250550 0.186649170 C26 C 0.416209220 0.217314110 0.249566710 N1 N 0.424712520 0.181820640 0.353740310 N2 N 0.276763020 0.151634760 0.242474850 N3 N 0.184870550 0.171849960 0.970468540 N4 N 0.036917870 0.141652180 0.859214530 N5 N 0.378468570 -0.317704560 0.705515420 N6 N 0.230519100 -0.347887480 0.594254230 O1 O 0.122449250 0.244452690 1.104995170 O2 O -0.030919140 0.213170950 0.989651540 O3 O 0.403300550 -0.465786330 0.720661750 O4 O 0.249941390 -0.497074780 0.605284900 O5 O 0.317057850 0.227579580 0.094888620 O6 O 0.470438110 0.258851660 0.210220940 H1 H 0.385438990 0.023457260 0.718740860 H2 H 0.440289600 0.112527920 0.555696420 H3 H 0.169215160 0.057216950 0.351831560 H4 H 0.416356440 -0.146168490 0.737843100 H5 H 0.125314760 -0.029617590 0.523115330 H6 H 0.316096640 0.107354290 0.875048650 H7 H 0.145277490 -0.201471400 0.533978420 H8 H 0.045018190 0.052032510 0.671204450 H9 H 0.433774220 -0.307493500 0.747091050 H10 H 0.175522790 -0.360178740 0.552862700 H11 H -0.018692580 0.130905300 0.818667110 H12 H 0.239567170 0.183605300 1.012875830 H13 H 0.480171910 0.193598230 0.394190830 H14 H 0.221912600 0.140917080 0.199974210 #END data_TH5_00223 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 23.1921 _cell_length_b 23.1921 _cell_length_c 23.1921 _cell_angle_alpha 117.5885 _cell_angle_beta 117.5885 _cell_angle_gamma 117.5885 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.008403200 0.049595910 0.328425190 C2 C 0.287380280 0.237040430 0.415627820 C3 C -0.003937350 -0.032563490 0.377108650 C4 C 0.059318670 -0.002638050 0.468936620 C5 C 0.227366980 0.233481920 0.476783300 C6 C 0.188162540 0.124791110 0.598005800 C7 C 0.158537400 0.109614080 0.286559060 C8 C 0.253886020 0.222427100 0.635381080 C9 C 0.029332970 0.140840690 0.387323290 C10 C 0.063726830 0.043977860 0.252732610 C11 C 0.246857240 0.285431530 0.567295280 C12 C 0.190727260 0.192047000 0.544126240 C13 C -0.028218960 0.204436570 0.394458370 C14 C 0.061649720 0.064387880 0.414824230 C15 C -0.063628680 0.108646500 0.326319370 C16 C 0.098291540 0.105824200 0.347481700 C17 C 0.321552980 0.298970650 0.511010660 C18 C 0.194192170 0.363637960 0.584585290 C19 C 0.158410560 0.268501560 0.516624670 C20 C 0.100625400 0.331867010 0.523524310 C21 C 0.047330840 0.403380440 0.536923750 C22 C -0.093811900 0.263786650 0.395536200 C23 C 0.214364090 0.107327690 0.217476680 C24 C 0.355510110 0.246916330 0.358869810 C25 C 0.191801030 0.061659860 0.659817310 C26 C 0.050660460 -0.077935480 0.518425060 N1 N -0.002300510 -0.096676350 0.436062720 N2 N 0.247287960 0.150170390 0.686086730 N3 N -0.118075860 0.177181250 0.337569760 N4 N 0.131516100 0.424034190 0.587588620 N5 N 0.128909020 0.051784520 0.194874580 N6 N 0.378493010 0.298629800 0.444896260 O1 O -0.177150060 0.232657810 0.339628680 O2 O 0.081575940 0.488543600 0.598813530 O3 O 0.181156540 0.050752880 0.132594500 O4 O 0.439897180 0.306631350 0.391788130 O5 O 0.249569800 0.091226320 0.741689780 O6 O -0.009156370 -0.164673180 0.482496030 H1 H -0.091781580 -0.049488700 0.228063670 H2 H -0.103688560 -0.131515480 0.277444780 H3 H 0.353614240 0.320760920 0.735542550 H4 H -0.035734460 -0.054649090 0.152538080 H5 H 0.347044570 0.384516650 0.667653960 H6 H -0.163633940 0.010293490 0.226440360 H7 H 0.421568360 0.397632000 0.610642540 H8 H 0.293666870 0.462575730 0.684528300 H9 H 0.036263930 -0.040208440 0.101264760 H10 H 0.471933220 0.390671930 0.537698470 H11 H 0.224175700 0.516475810 0.680839910 H12 H -0.211499330 0.085581900 0.244410600 H13 H -0.095353000 -0.189144850 0.343212460 H14 H 0.340315190 0.241744640 0.779649060 #END data_TH5_00224 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.068 _cell_length_b 20.3687 _cell_length_c 13.3559 _cell_angle_alpha 90.0 _cell_angle_beta 118.0165 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.392511160 0.734650090 0.137057070 C2 C 0.092315540 0.649206280 -0.162356230 C3 C 0.621335440 0.707285780 0.180162320 C4 C 0.713140120 0.709667430 0.144086310 C5 C 0.256625360 0.728561250 -0.067885720 C6 C 0.685297700 0.737962660 0.039204770 C7 C 0.120153800 0.620912350 -0.057475930 C8 C 0.565620660 0.763903900 -0.029711730 C9 C 0.354105560 0.806765100 0.128820380 C10 C 0.216953710 0.646749310 0.042704090 C11 C 0.340981120 0.787016130 -0.057049770 C12 C 0.475566040 0.761347340 0.006543330 C13 C 0.308632170 0.909466550 0.190697700 C14 C 0.503459620 0.733002160 0.111615490 C15 C 0.345487160 0.843531380 0.211944290 C16 C 0.284516220 0.700215300 0.037184080 C17 C 0.161244720 0.703368880 -0.167170970 C18 C 0.289760000 0.900149680 0.002070240 C19 C 0.326208050 0.835111230 0.023747710 C20 C 0.280781130 0.937760870 0.085814110 C21 C 0.232619670 1.044947920 0.144690960 C22 C 0.263124910 1.013952010 0.259584970 C23 C -0.047930030 0.537799240 -0.149944020 C24 C -0.078418660 0.568790750 -0.264838840 C25 C 0.900117300 0.715216050 0.067751320 C26 C 0.930614340 0.684214980 0.182641020 N1 N 0.833397300 0.684459350 0.209874490 N2 N 0.779462840 0.739269850 0.006704130 N3 N 0.298446660 0.948702990 0.271527590 N4 N 0.244490370 1.003512570 0.068350440 N5 N 0.049178390 0.567095530 -0.056681480 N6 N -0.004755480 0.621908120 -0.259847610 O1 O 0.256488520 1.044742240 0.333821130 O2 O 0.200590920 1.101563900 0.123215510 O3 O -0.105192430 0.491133650 -0.142330170 O4 O -0.161071280 0.547940180 -0.352947930 O5 O 0.976652860 0.718163320 0.033731670 O6 O 1.032554150 0.661328030 0.244335100 H1 H 0.414157300 0.712648090 0.218608870 H2 H 0.643854860 0.685276680 0.261503210 H3 H 0.545033170 0.785698540 -0.110752070 H4 H 0.237749380 0.624479690 0.123457270 H5 H 0.319326990 0.809014930 -0.138605720 H6 H 0.366837680 0.822101130 0.293421080 H7 H 0.138933530 0.724907810 -0.248795680 H8 H 0.267989170 0.922524870 -0.078836700 H9 H 0.068190280 0.546140420 0.018431130 H10 H -0.025942270 0.641814460 -0.336210960 H11 H 0.224082810 1.024626450 -0.006976720 H12 H 0.318248430 0.928949820 0.347675150 H13 H 0.854887300 0.663862640 0.285820780 H14 H 0.760747190 0.759545570 -0.068819750 #END data_TH5_00225 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 16.55 _cell_length_b 12.5174 _cell_length_c 26.904 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.402981380 0.025411440 0.423656140 C2 C 0.363382430 0.219894460 0.293941520 C3 C 0.280462670 -0.006734530 0.482435800 C4 C 0.201971550 -0.046847000 0.488178610 C5 C 0.352484590 0.054986030 0.339351240 C6 C 0.162119340 -0.093779610 0.447717840 C7 C 0.403236860 0.266826380 0.334400960 C8 C 0.200715540 -0.100645800 0.401471730 C9 C 0.447678640 -0.071699430 0.402900240 C10 C 0.417706830 0.207187890 0.377568810 C11 C 0.329226540 -0.061446450 0.348774260 C12 C 0.278185600 -0.060850940 0.396128640 C13 C 0.552908420 -0.203594530 0.396737490 C14 C 0.318110450 -0.013835480 0.436662810 C15 C 0.519774720 -0.113619950 0.420078390 C16 C 0.392409300 0.102003320 0.379884340 C17 C 0.337956040 0.113272310 0.296605270 C18 C 0.440035250 -0.207527190 0.339112040 C19 C 0.407756230 -0.118715050 0.362365050 C20 C 0.513059830 -0.250523050 0.356274690 C21 C 0.619656800 -0.388679290 0.348032320 C22 C 0.663310710 -0.337268770 0.392356450 C23 C 0.416351510 0.439001090 0.289482670 C24 C 0.372685300 0.387591350 0.245162020 C25 C 0.040531510 -0.129974500 0.498921870 C26 C 0.084185770 -0.078553860 0.543244050 N1 N 0.161282180 -0.041701260 0.533492780 N2 N 0.084082160 -0.132614370 0.455114820 N3 N 0.625398890 -0.249016580 0.412565280 N4 N 0.548207560 -0.339921610 0.334181480 N5 N 0.427464070 0.373108830 0.330123490 N6 N 0.350267200 0.282192870 0.251746560 O1 O 0.726298300 -0.371973890 0.408212350 O2 O 0.646268510 -0.466225800 0.326967170 O3 O 0.439179900 0.530580520 0.288597960 O4 O 0.359125260 0.436343460 0.207355010 O5 O -0.027082060 -0.165387800 0.502395230 O6 O 0.052939090 -0.071116790 0.583642580 H1 H 0.433970500 0.061906590 0.455116420 H2 H 0.310779070 0.029441390 0.513994380 H3 H 0.169330130 -0.137126520 0.370388130 H4 H 0.448606210 0.244279210 0.408680240 H5 H 0.298238480 -0.097934490 0.317311810 H6 H 0.551106550 -0.077899070 0.451372860 H7 H 0.307157500 0.077700100 0.265074760 H8 H 0.409673110 -0.244460860 0.307760680 H9 H 0.456319570 0.408089470 0.359039160 H10 H 0.321556370 0.249392560 0.222229490 H11 H 0.520127380 -0.374687580 0.304922830 H12 H 0.654875660 -0.215996910 0.441741840 H13 H 0.189286400 -0.008013620 0.563050490 H14 H 0.054532110 -0.166721190 0.426238510 #END data_TH5_00226 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 67.8374 _cell_length_b 10.0886 _cell_length_c 13.1594 _cell_angle_alpha 90.0 _cell_angle_beta 17.3033 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.439852480 1.215464540 0.594182620 C2 C 0.542090610 0.845098010 0.133874020 C3 C 0.427157520 1.302086940 0.471379400 C4 C 0.402665030 1.279849840 0.493754780 C5 C 0.446380770 0.973477800 0.558126900 C6 C 0.367970920 1.162914330 0.642571240 C7 C 0.576784140 0.962031450 -0.014936020 C8 C 0.357734830 1.068092150 0.769157890 C9 C 0.377405330 1.198891590 0.966064030 C10 C 0.545906150 1.085348720 0.124426620 C11 C 0.375644110 0.999048890 0.869597410 C12 C 0.382078640 1.090830940 0.746028150 C13 C 0.295858110 1.255252080 1.493567660 C14 C 0.416834310 1.207979050 0.596948940 C15 C 0.354325880 1.285308680 1.153163980 C16 C 0.481137380 1.090622940 0.409043540 C17 C 0.476480840 0.851353850 0.422213170 C18 C 0.284905410 1.051311690 1.450942240 C19 C 0.342649450 1.081742230 1.115147860 C20 C 0.261166250 1.138312870 1.642378680 C21 C 0.175482720 1.190941770 2.193085800 C22 C 0.213487460 1.319041320 2.030065840 C23 C 0.677059410 0.835171020 -0.459169070 C24 C 0.639055550 0.707073590 -0.296170340 C25 C 0.351759260 1.231506650 0.543071980 C26 C 0.389770000 1.359600240 0.380024540 N1 N 0.411699710 1.371434560 0.371161670 N2 N 0.344493540 1.144914010 0.659433100 N3 N 0.270437680 1.338915970 1.693463260 N4 N 0.203235780 1.112384380 1.981728090 N5 N 0.641958320 0.951131210 -0.301504980 N6 N 0.574750560 0.724615240 -0.013222740 O1 O 0.194622930 1.396434870 2.186622130 O2 O 0.124950160 1.161626370 2.485471780 O3 O 0.733608790 0.833844180 -0.707539110 O4 O 0.663945320 0.599026270 -0.408765920 O5 O 0.329931250 1.208757040 0.566887290 O6 O 0.399616050 1.443564070 0.267967190 H1 H 0.466830580 1.306388520 0.478464570 H2 H 0.453947500 1.392940550 0.355714150 H3 H 0.330813960 0.977902170 0.883875030 H4 H 0.573204450 1.175276600 0.007269660 H5 H 0.348670100 0.908119140 0.985298120 H6 H 0.380805950 1.376092470 1.040395600 H7 H 0.450064100 0.760241640 0.535463520 H8 H 0.257675480 0.961046690 1.568563850 H9 H 0.667643850 1.034722730 -0.411763010 H10 H 0.550330310 0.639324110 0.091428090 H11 H 0.177641440 1.028316110 2.092690990 H12 H 0.294952300 1.423731000 1.589489040 H13 H 0.436668450 1.456345180 0.262964700 H14 H 0.319348090 1.060946770 0.766201270 #END data_TH5_00227 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 21.2973 _cell_length_b 17.3806 _cell_length_c 9.5192 _cell_angle_alpha 90.0 _cell_angle_beta 129.3002 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.810068050 0.024439720 0.855531910 C2 C 0.690118670 0.217295500 0.879014720 C3 C 0.927919170 -0.040120080 1.161219150 C4 C 0.952852560 -0.078517140 1.318574890 C5 C 0.715317620 0.081703750 0.889047020 C6 C 0.896772550 -0.094010880 1.346152860 C7 C 0.746195830 0.232789670 0.851430480 C8 C 0.815701340 -0.071121700 1.216406970 C9 C 0.739505700 -0.025907990 0.706430390 C10 C 0.786998430 0.172182510 0.842674640 C11 C 0.706279360 -0.004233780 0.906570230 C12 C 0.791608710 -0.033250650 1.061492030 C13 C 0.659565490 -0.100684220 0.431718640 C14 C 0.847789760 -0.017730320 1.033862520 C15 C 0.727918800 -0.055232580 0.556451160 C16 C 0.771497650 0.097225830 0.861417350 C17 C 0.674781490 0.141177310 0.897869220 C18 C 0.615696110 -0.086229500 0.611621970 C19 C 0.683322320 -0.041427670 0.734053710 C20 C 0.603482410 -0.116173780 0.459288400 C21 C 0.518463320 -0.193982620 0.177427660 C22 C 0.579898440 -0.177012170 0.147222750 C23 C 0.722832290 0.373279930 0.839757830 C24 C 0.661406610 0.356306930 0.869992450 C25 C 1.002449950 -0.157373120 1.640944950 C26 C 1.063884800 -0.140394800 1.610740890 N1 N 1.032872750 -0.102320830 1.451213200 N2 N 0.924238960 -0.132333240 1.504637960 N3 N 0.645000100 -0.131649510 0.278337580 N4 N 0.536357100 -0.161652580 0.331741080 N5 N 0.759562600 0.309367000 0.833390280 N6 N 0.650928440 0.279352490 0.886808480 O1 O 0.571486410 -0.201764140 0.017706480 O2 O 0.458877130 -0.232883870 0.073093020 O3 O 0.737660160 0.438054430 0.822864460 O4 O 0.625066570 0.406940980 0.878310840 O5 O 1.021603990 -0.190284150 1.774731560 O6 O 1.134224370 -0.159153540 1.719372160 H1 H 0.853673080 0.036488910 0.834085340 H2 H 0.971814240 -0.028408240 1.141178450 H3 H 0.772774220 -0.083394110 1.239068790 H4 H 0.830294230 0.184801570 0.821281500 H5 H 0.662672720 -0.016276950 0.928014940 H6 H 0.770965510 -0.043586110 0.533844280 H7 H 0.631252300 0.129807750 0.919168200 H8 H 0.571913270 -0.098563210 0.631698140 H9 H 0.799888150 0.321452770 0.813396190 H10 H 0.610268090 0.269060010 0.906667690 H11 H 0.495330000 -0.173336870 0.349833420 H12 H 0.684966920 -0.120954640 0.256600510 H13 H 1.074069280 -0.091524730 1.433198460 H14 H 0.884440020 -0.143922590 1.526445130 #END data_TH5_00228 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 23.1664 _cell_length_b 23.1664 _cell_length_c 23.1664 _cell_angle_alpha 117.5793 _cell_angle_beta 117.5793 _cell_angle_gamma 117.5793 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.529001510 0.828361760 0.527196810 C2 C 0.728305880 0.910821340 0.799946240 C3 C 0.441593390 0.870556470 0.521266350 C4 C 0.468821050 0.959329200 0.587578970 C5 C 0.716845600 0.974920450 0.743974270 C6 C 0.595782630 1.088345590 0.716548100 C7 C 0.601347170 0.781805510 0.670977980 C8 C 0.695648460 1.128723160 0.779340340 C9 C 0.618283990 0.892476700 0.547068950 C10 C 0.531960850 0.749489700 0.578142450 C11 C 0.763971830 1.067134180 0.765882640 C12 C 0.667924490 1.040472470 0.713175380 C13 C 0.678867120 0.908562430 0.487618760 C14 C 0.540733710 0.911223400 0.583972370 C15 C 0.584829920 0.835936510 0.453103650 C16 C 0.589656320 0.845671750 0.614773290 C17 C 0.786017900 1.007661960 0.836219420 C18 C 0.838886190 1.094097020 0.711174770 C19 C 0.745476570 1.021725280 0.676271890 C20 C 0.805830270 1.037575700 0.616588130 C21 C 0.874215940 1.060198550 0.561343160 C22 C 0.735134200 0.918868690 0.420063340 C23 C 0.607227860 0.709692450 0.722632490 C24 C 0.746304160 0.851027140 0.863916080 C25 C 0.527593420 1.143962000 0.726312650 C26 C 0.388510570 1.002627270 0.585034810 N1 N 0.372504030 0.923408650 0.528936680 N2 N 0.618445040 1.173330340 0.778767800 N3 N 0.650290680 0.856274640 0.396732710 N4 N 0.896238560 1.106191520 0.646566730 N5 N 0.547776480 0.688640790 0.639224700 N6 N 0.793715940 0.938560350 0.889051340 O1 O 0.702936530 0.866794860 0.335860090 O2 O 0.957882940 1.125873690 0.594837960 O3 O 0.554229600 0.623582750 0.687647030 O4 O 0.809168800 0.882668690 0.946640180 O5 O 0.554868100 1.223252420 0.786665470 O6 O 0.299908450 0.964163700 0.527687570 H1 H 0.430280550 0.728041310 0.426914540 H2 H 0.342980760 0.770905930 0.421445530 H3 H 0.793597880 1.228816030 0.879192900 H4 H 0.433732300 0.649322440 0.478565580 H5 H 0.862693630 1.167451710 0.866167260 H6 H 0.486824790 0.736139470 0.352992870 H7 H 0.884353690 1.107239510 0.936313110 H8 H 0.937448420 1.194040490 0.810737470 H9 H 0.456173510 0.595049930 0.546462230 H10 H 0.885472610 1.031304730 0.982555450 H11 H 0.988322560 1.199464070 0.739304190 H12 H 0.559009140 0.763212910 0.303206120 H13 H 0.280341330 0.830556110 0.435833000 H14 H 0.709649360 1.266814560 0.871924850 #END data_TH5_00229 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 30.343 _cell_length_b 10.5119 _cell_length_c 16.987 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.422484310 0.370747430 0.643757350 C2 C 0.325558120 0.326093620 0.460744560 C3 C 0.471467970 0.573908420 0.639890790 C4 C 0.473524120 0.707058720 0.641210560 C5 C 0.351765460 0.418794260 0.581448960 C6 C 0.434707470 0.778750920 0.647066730 C7 C 0.364373540 0.254398210 0.454889250 C8 C 0.393794160 0.717368020 0.651606770 C9 C 0.396422850 0.342466270 0.718752850 C10 C 0.397035280 0.265224270 0.512817740 C11 C 0.350645380 0.503428420 0.654594710 C12 C 0.392063840 0.585917060 0.650261830 C13 C 0.380007710 0.242210040 0.842621620 C14 C 0.430950720 0.514095230 0.644396690 C15 C 0.407695930 0.256915140 0.777234270 C16 C 0.390651560 0.346971700 0.575582260 C17 C 0.319361580 0.408691170 0.524535520 C18 C 0.330020420 0.400361450 0.788949550 C19 C 0.357535060 0.414284410 0.724618650 C20 C 0.341189600 0.313894890 0.848475700 C21 C 0.322455370 0.213920470 0.976433280 C22 C 0.364978130 0.135389450 0.970018990 C23 C 0.339171760 0.155466920 0.330203960 C24 C 0.296652130 0.234016250 0.336614450 C25 C 0.476773690 0.981009490 0.644032610 C26 C 0.519295580 0.902473370 0.637611050 N1 N 0.513496250 0.772088860 0.636826130 N2 N 0.438303330 0.910966980 0.648168860 N3 N 0.389822380 0.157330080 0.903205440 N4 N 0.314624980 0.296191100 0.914544060 N5 N 0.369144170 0.173442730 0.390435140 N6 N 0.293951890 0.312317610 0.401781180 O1 O 0.375719300 0.059978650 1.020066750 O2 O 0.297774640 0.203951010 1.031831230 O3 O 0.345710350 0.083297420 0.276170070 O4 O 0.267768910 0.227300370 0.287916520 O5 O 0.477194210 1.095828300 0.645316840 O6 O 0.555142330 0.951861000 0.633537090 H1 H 0.452666400 0.314999030 0.639202780 H2 H 0.501712350 0.519298870 0.635345370 H3 H 0.363942240 0.773754240 0.656123740 H4 H 0.426962550 0.209300420 0.507727510 H5 H 0.320461950 0.559171930 0.659144210 H6 H 0.437670030 0.200961260 0.773272770 H7 H 0.289192200 0.463760300 0.528513750 H8 H 0.299895200 0.455390310 0.794050690 H9 H 0.396999680 0.121051570 0.385410060 H10 H 0.265748980 0.363482110 0.405210280 H11 H 0.286485610 0.347296610 0.919594520 H12 H 0.417743970 0.104892170 0.899796030 H13 H 0.541808880 0.721596720 0.632563930 H14 H 0.410555270 0.964018280 0.652373770 #END data_TH5_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 22.8409 _cell_length_b 12.1714 _cell_length_c 35.9774 _cell_angle_alpha 90.0 _cell_angle_beta 139.5503 _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 0.160662730 0.406482760 0.324808840 C2 C 0.291453530 0.366231940 0.493977480 C3 C 0.218185950 0.563805880 0.309709660 C4 C 0.290400630 0.609777870 0.324841740 C5 C 0.285219480 0.345570540 0.424522180 C6 C 0.375136440 0.558593630 0.366231740 C7 C 0.206717170 0.417412240 0.452587740 C8 C 0.387746830 0.461386060 0.392534110 C9 C 0.158335620 0.289575350 0.308190290 C10 C 0.161121930 0.432638300 0.396830220 C11 C 0.317484720 0.311754990 0.401410500 C12 C 0.316110470 0.416573380 0.377347320 C13 C 0.092988500 0.126916590 0.249830250 C14 C 0.231221040 0.467848950 0.335881680 C15 C 0.083566820 0.234531770 0.258559860 C16 C 0.200330910 0.396845740 0.383057900 C17 C 0.330686330 0.330219640 0.479654630 C18 C 0.253122340 0.132105160 0.341384390 C19 C 0.243223920 0.238296430 0.349655950 C20 C 0.177722360 0.075729050 0.291221580 C21 C 0.114332770 -0.094324370 0.233000420 C22 C 0.021509830 -0.038251990 0.187658950 C23 C 0.209168230 0.441083060 0.522240700 C24 C 0.301998660 0.385025390 0.567583640 C25 C 0.440110080 0.702513590 0.356801550 C26 C 0.347287000 0.758588610 0.311463710 N1 N 0.280916080 0.706354790 0.299788850 N2 N 0.445061300 0.607205660 0.379967500 N3 N 0.019835700 0.067764040 0.200578830 N4 N 0.183977490 -0.031395320 0.280761210 N5 N 0.170239440 0.451934220 0.468723830 N6 N 0.334381310 0.352782530 0.548899870 O1 O -0.045001430 -0.084106880 0.143916410 O2 O 0.125155980 -0.186885960 0.227027620 O3 O 0.173175630 0.473187560 0.532926920 O4 O 0.343350570 0.370438870 0.616048000 O5 O 0.503942450 0.739606600 0.370990130 O6 O 0.333787300 0.842405930 0.287883870 H1 H 0.094774080 0.446281030 0.292625850 H2 H 0.152862800 0.604079410 0.277617140 H3 H 0.453614090 0.422419490 0.424524120 H4 H 0.095556880 0.472356060 0.365110600 H5 H 0.383373340 0.271956880 0.433596470 H6 H 0.017672240 0.273407960 0.226249560 H7 H 0.396309180 0.290690810 0.512014610 H8 H 0.318414370 0.091731360 0.373157520 H9 H 0.109088120 0.489025270 0.439293900 H10 H 0.395615540 0.315962810 0.579248790 H11 H 0.244733810 -0.069435720 0.310262870 H12 H -0.041788350 0.103647600 0.170303730 H13 H 0.220121070 0.744266640 0.269832780 H14 H 0.506644670 0.571188230 0.409784460 #END data_TH5_00231 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 14.629 _cell_length_b 21.769 _cell_length_c 19.1783 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.926696880 0.813836380 0.173934430 C2 C 0.996375950 0.638992570 0.264378290 C3 C 0.858452360 0.897030020 0.256339800 C4 C 0.869985640 0.933880850 0.315595090 C5 C 1.025293780 0.746016780 0.242314200 C6 C 0.950961670 0.930253090 0.354460140 C7 C 0.915402230 0.642619130 0.225511670 C8 C 1.020487690 0.889769480 0.334111840 C9 C 1.011614650 0.830042410 0.131286920 C10 C 0.889414320 0.698401670 0.194915690 C11 C 1.076560630 0.807121580 0.245862640 C12 C 1.008538670 0.853563240 0.275562190 C13 C 1.098041180 0.860341840 0.030278860 C14 C 0.927417020 0.857198460 0.236626080 C15 C 1.013968470 0.846878990 0.061776930 C16 C 0.944172610 0.749650450 0.203378700 C17 C 1.051451190 0.691144100 0.272690140 C18 C 1.176005010 0.839613470 0.139543670 C19 C 1.092737880 0.826405990 0.170221260 C20 C 1.179017880 0.856710090 0.069141920 C21 C 1.271891750 0.887778580 -0.033152260 C22 C 1.183185550 0.891754860 -0.075725740 C23 C 0.881814740 0.532466440 0.246422950 C24 C 0.970515200 0.528494940 0.289005810 C25 C 0.895540900 1.009112430 0.437690640 C26 C 0.806831760 1.013082850 0.395118550 N1 N 0.802638620 0.974782530 0.337744790 N2 N 0.959499150 0.967754570 0.413032580 N3 N 1.104246850 0.877536350 -0.039591010 N4 N 1.261111270 0.870498760 0.035692080 N5 N 0.862712960 0.589598250 0.218599300 N6 N 1.019573760 0.582571680 0.293883890 O1 O 1.182989150 0.906309070 -0.136466160 O2 O 1.345595030 0.899030630 -0.058420950 O3 O 0.832598460 0.488564080 0.238077770 O4 O 0.995191980 0.481285970 0.316144740 O5 O 0.908003890 1.040079400 0.489037250 O6 O 0.745383990 1.047353140 0.411000850 H1 H 0.863732510 0.816655600 0.143713540 H2 H 0.795504910 0.900192660 0.226616180 H3 H 1.082905930 0.887313670 0.364562000 H4 H 0.826597000 0.700716450 0.164932380 H5 H 1.139524080 0.804297470 0.276084080 H6 H 0.951681090 0.849829850 0.031227450 H7 H 1.114003220 0.687842730 0.302876550 H8 H 1.239087490 0.836940620 0.169162670 H9 H 0.804050160 0.591508270 0.190675850 H10 H 1.077855640 0.579245730 0.322098860 H11 H 1.320159350 0.868079950 0.063087460 H12 H 1.046343840 0.880355290 -0.068326370 H13 H 0.743776490 0.977903730 0.310208450 H14 H 1.017591490 0.965642160 0.441623460 #END data_TH5_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 12.1904 _cell_length_b 31.7504 _cell_length_c 41.7989 _cell_angle_alpha 90.0 _cell_angle_beta 21.5853 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.428970530 0.838594630 0.516820210 C2 C -0.246311520 0.893225260 0.760260390 C3 C 0.476675770 0.867529310 0.445847950 C4 C 0.530172040 0.902244710 0.411453220 C5 C 0.232211350 0.894424320 0.604509650 C6 C 0.588606760 0.941863790 0.409013120 C7 C -0.304743920 0.853605900 0.762701060 C8 C 0.593597170 0.946809160 0.440967560 C9 C 0.705645290 0.838810440 0.463147120 C10 C -0.092734950 0.834361710 0.685389340 C11 C 0.537113520 0.911918320 0.512305440 C12 C 0.540548630 0.912380050 0.474806020 C13 C 1.135944250 0.810483760 0.373238090 C14 C 0.482014280 0.872689180 0.477248890 C15 C 0.889752680 0.804955640 0.419792580 C16 C 0.173671040 0.854733800 0.606954690 C17 C 0.024195790 0.913643310 0.680505350 C18 C 1.006666950 0.884232850 0.414916990 C19 C 0.764180960 0.878500760 0.460704960 C20 C 1.194368830 0.850101820 0.370802590 C21 C 1.640658740 0.822759130 0.278005420 C22 C 1.576650860 0.779358890 0.280676010 C23 C -0.800705810 0.850511450 0.923359250 C24 C -0.736706230 0.893915260 0.920686370 C25 C 0.640892310 0.974185810 0.341102240 C26 C 0.576855620 0.930785250 0.343781720 N1 N 0.527353270 0.898773880 0.378967420 N2 N 0.640544000 0.975521620 0.374241830 N3 N 1.328537310 0.777419090 0.328413110 N4 N 1.441707450 0.854164930 0.323698080 N5 N -0.576753080 0.834447050 0.843474780 N6 N -0.463551330 0.911193290 0.838746330 O1 O 1.733112910 0.749208800 0.243521460 O2 O 1.850475170 0.828767840 0.238613480 O3 O -1.030987230 0.831931800 0.990761300 O4 O -0.913681940 0.911498840 0.985862120 O5 O 0.687922020 1.004833020 0.312015460 O6 O 0.570503670 0.925274740 0.316935510 H1 H 0.383528850 0.807787670 0.518719500 H2 H 0.431672070 0.836995550 0.447431440 H3 H 0.639047390 0.977614710 0.438777140 H4 H -0.140177030 0.803687130 0.687996560 H5 H 0.582534790 0.942725080 0.510413060 H6 H 0.846506260 0.774156310 0.421264030 H7 H 0.067229390 0.944306990 0.679333520 H8 H 1.053871440 0.914770930 0.412619010 H9 H -0.622109450 0.805827900 0.846267450 H10 H -0.424522240 0.939796790 0.838013710 H11 H 1.486758590 0.882586940 0.321339760 H12 H 1.289185440 0.748620850 0.329581450 H13 H 0.485429600 0.870360740 0.380305550 H14 H 0.683050180 1.004327990 0.372046010 #END data_TH5_00233 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+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 23.0381 _cell_length_c 12.0493 _cell_angle_alpha 90.0 _cell_angle_beta 119.4226 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.178511380 0.676772130 0.853663360 C2 C -0.159567830 0.596521630 0.562385090 C3 C 0.215038970 0.675794170 1.085422040 C4 C 0.230417950 0.642793440 1.189813740 C5 C 0.050927730 0.592453340 0.739923180 C6 C 0.227362700 0.582027080 1.182920120 C7 C -0.156512130 0.657287460 0.569274730 C8 C 0.208921410 0.554198090 1.071626540 C9 C 0.280778010 0.651632640 0.829440390 C10 C -0.048843670 0.685679770 0.662249440 C11 C 0.172855510 0.564310790 0.840903560 C12 C 0.193818460 0.587100530 0.969038850 C13 C 0.457680040 0.652694760 0.793022990 C14 C 0.196881810 0.647976690 0.975945910 C15 C 0.370008230 0.682545800 0.814836100 C16 C 0.053988150 0.653328950 0.746827540 C17 C -0.054957670 0.564081780 0.648460600 C18 C 0.363887520 0.560951460 0.801027400 C19 C 0.277714910 0.590756430 0.822529430 C20 C 0.454620120 0.591928930 0.786120330 C21 C 0.636829950 0.590179420 0.748274510 C22 C 0.640179080 0.656745900 0.755831520 C23 C -0.373334650 0.664325470 0.386575250 C24 C -0.376686520 0.597757760 0.379035200 C25 C 0.261750080 0.573840780 1.403034130 C26 C 0.265086910 0.640408120 1.410581950 N1 N 0.248982970 0.668644740 1.302385320 N2 N 0.243062380 0.550932210 1.289031400 N3 N 0.549558890 0.681739150 0.777641960 N4 N 0.543628060 0.564026620 0.764265590 N5 N -0.262702810 0.687812120 0.481729920 N6 N -0.268618190 0.570100920 0.468376400 O1 O 0.716869710 0.684949560 0.743482490 O2 O 0.710743970 0.562925690 0.729652390 O3 O -0.461521450 0.693763810 0.314131440 O4 O -0.467671070 0.571736460 0.300320070 O5 O 0.274583560 0.543928520 1.490900840 O6 O 0.280687540 0.665955710 1.504732320 H1 H 0.180884980 0.724022390 0.859020150 H2 H 0.217562480 0.722810080 1.091744300 H3 H 0.206708280 0.507134910 1.067274710 H4 H -0.047449650 0.732737810 0.666767610 H5 H 0.170472890 0.517060730 0.835538210 H6 H 0.373191340 0.729590420 0.820011870 H7 H -0.058291240 0.517060700 0.642305230 H8 H 0.362331710 0.513917170 0.795514420 H9 H -0.261886840 0.731719990 0.485526740 H10 H -0.272217900 0.526246170 0.462230000 H11 H 0.542595080 0.520152790 0.759045760 H12 H 0.552934990 0.725627810 0.782375690 H13 H 0.251392390 0.712492130 1.308774080 H14 H 0.241074150 0.507016970 1.285470940 #END data_TH5_00234 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 16.9197 _cell_length_b 15.4164 _cell_length_c 10.016 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.407952430 0.654307490 0.654486270 C2 C 0.327430500 0.917859430 0.695722270 C3 C 0.320360540 0.532734720 0.757528280 C4 C 0.246830810 0.490955250 0.760376080 C5 C 0.323310680 0.776672500 0.593726060 C6 C 0.185825000 0.518798880 0.675930840 C7 C 0.388437650 0.890017800 0.780163970 C8 C 0.198284380 0.588452600 0.588552770 C9 C 0.429596230 0.648167750 0.506616390 C10 C 0.416923340 0.804877200 0.771042070 C11 C 0.295048140 0.705839370 0.498202400 C12 C 0.271035460 0.629323330 0.586390860 C13 C 0.510759850 0.617532280 0.315161150 C14 C 0.332152020 0.601428210 0.670986810 C15 C 0.500339580 0.619054770 0.453928180 C16 C 0.384426780 0.748779680 0.678322470 C17 C 0.294843630 0.860591630 0.602064550 C18 C 0.378269750 0.674779200 0.284950190 C19 C 0.368481410 0.676064700 0.422017790 C20 C 0.449756800 0.645381350 0.230715680 C21 C 0.530558680 0.615097300 0.029418350 C22 C 0.597385950 0.584592800 0.121924940 C23 C 0.395551630 1.034254040 0.889232030 C24 C 0.328714780 1.064751580 0.796736620 C25 C 0.095015130 0.406245580 0.764148240 C26 C 0.161842780 0.375748500 0.856662350 N1 N 0.231819750 0.421420860 0.845695610 N2 N 0.113642620 0.475358310 0.682115930 N3 N 0.580868410 0.588807120 0.256885110 N4 N 0.462697240 0.642758190 0.093301820 N5 N 0.419101210 0.949169950 0.871839940 N6 N 0.300927190 1.003105270 0.708257330 O1 O 0.659791430 0.558835820 0.079002770 O2 O 0.537284640 0.614739370 -0.090571670 O3 O 0.425135200 1.081658740 0.971122100 O4 O 0.302608040 1.137561050 0.801577250 O5 O 0.030875360 0.371942050 0.763727190 O6 O 0.153377090 0.316042420 0.933328050 H1 H 0.455389620 0.632659290 0.720148490 H2 H 0.367193800 0.510670430 0.823306500 H3 H 0.150666050 0.609498490 0.523597470 H4 H 0.464166630 0.783974340 0.836882240 H5 H 0.247611540 0.727494080 0.432544010 H6 H 0.547936610 0.597355380 0.518417290 H7 H 0.247638350 0.882796260 0.537162700 H8 H 0.331420890 0.696197620 0.218699350 H9 H 0.463186050 0.930000020 0.933488570 H10 H 0.256896860 1.024143440 0.647955590 H11 H 0.419181870 0.662661690 0.031051870 H12 H 0.625461230 0.568499360 0.316597990 H13 H 0.275304900 0.400590190 0.907283650 H14 H 0.069021730 0.494733780 0.621732540 #END data_TH5_00235 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.1412 _cell_length_b 20.1805 _cell_length_c 14.5819 _cell_angle_alpha 90.0 _cell_angle_beta 54.9668 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.071490070 0.871109580 0.704326440 C2 C 0.266564330 0.810454100 0.860956480 C3 C -0.190263870 0.869631850 0.826432090 C4 C -0.310814740 0.893230910 0.921636400 C5 C 0.146071510 0.889538670 0.826436300 C6 C -0.307957500 0.938596860 0.993045140 C7 C 0.263712020 0.765089010 0.789545530 C8 C -0.184546820 0.960409540 0.969326130 C9 C 0.143802770 0.935589660 0.645359790 C10 C 0.201523080 0.782237460 0.736364900 C11 C 0.076779350 0.955068660 0.836483810 C12 C -0.066043160 0.936864300 0.875188100 C13 C 0.265295370 1.012883110 0.492902070 C14 C -0.068905600 0.891417360 0.803649070 C15 C 0.202602460 0.951223530 0.534069660 C16 C 0.143210980 0.844091120 0.754898330 C17 C 0.207233590 0.873017590 0.879262910 C18 C 0.208334060 1.041999560 0.676955510 C19 C 0.146669990 0.981037020 0.716896190 C20 C 0.268161430 1.058247390 0.564307790 C21 C 0.393511660 1.140044710 0.410505360 C22 C 0.390376240 1.090349120 0.332282480 C23 C 0.387807140 0.681451980 0.821766650 C24 C 0.390920980 0.731146030 0.900003780 C25 C -0.557178730 0.942573970 1.118024170 C26 C -0.560308500 0.892873200 1.039803310 N1 N -0.435834790 0.872874520 0.948473160 N2 N -0.430300810 0.960753530 1.086802940 N3 N 0.326065570 1.031122970 0.381464230 N4 N 0.331621950 1.118999360 0.519787130 N5 N 0.323980730 0.703419500 0.773767740 N6 N 0.329516600 0.791299680 0.912092370 O1 O 0.440778840 1.102529180 0.234781580 O2 O 0.446505170 1.193630830 0.378177550 O3 O 0.437821320 0.627113680 0.803876950 O4 O 0.443514480 0.718206380 0.947306330 O5 O -0.658838170 0.964011480 1.200824000 O6 O -0.664575510 0.872897920 1.057440630 H1 H 0.069271630 0.835833630 0.648800230 H2 H -0.193589120 0.834523610 0.771695010 H3 H -0.183449710 0.995534700 1.025148630 H4 H 0.199866160 0.746754740 0.681247120 H5 H 0.079004100 0.990341290 0.892010870 H6 H 0.200943130 0.916462190 0.478091560 H7 H 0.210002330 0.907772110 0.934698540 H8 H 0.211113660 1.077471660 0.731529080 H9 H 0.322723630 0.670137850 0.722424100 H10 H 0.332369180 0.823536120 0.963892280 H11 H 0.334491310 1.152271890 0.570341810 H12 H 0.324809940 0.998873920 0.328886890 H13 H -0.439501650 0.840118380 0.897697650 H14 H -0.429842860 0.993523630 1.139154080 #END data_TH5_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 35.8081 _cell_length_b 14.2423 _cell_length_c 16.9282 _cell_angle_alpha 90.0 _cell_angle_beta 37.6729 _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 0.223016600 0.939589790 0.284627170 C2 C 0.356385940 0.793978700 0.202553360 C3 C 0.202902250 0.876596480 0.176336390 C4 C 0.184160430 0.801524380 0.160014510 C5 C 0.256516880 0.809047730 0.311781860 C6 C 0.166664500 0.716219200 0.223874350 C7 C 0.373881550 0.879284610 0.138697030 C8 C 0.167893930 0.705896010 0.304119420 C9 C 0.168743580 0.949832750 0.431684070 C10 C 0.332290120 0.929619900 0.161778790 C11 C 0.190637270 0.781713980 0.402813250 C12 C 0.186454640 0.780345710 0.319683280 C13 C 0.088705980 1.029115000 0.636658880 C14 C 0.203980990 0.865805720 0.255710050 C15 C 0.137812370 1.031794780 0.501368600 C16 C 0.274044440 0.894506740 0.247807890 C17 C 0.297279480 0.758915900 0.289563210 C18 C 0.102806210 0.861099900 0.629154930 C19 C 0.151217140 0.864374060 0.495660060 C20 C 0.071212470 0.943811760 0.700519120 C21 C -0.012110450 1.021538640 0.914788480 C22 C 0.007054350 1.114985280 0.844832130 C23 C 0.477639670 0.867754600 0.023138930 C24 C 0.458475510 0.774299680 0.093082960 C25 C 0.145432710 0.645957920 0.128191150 C26 C 0.164603530 0.739404170 0.058227040 N1 N 0.182239400 0.808666850 0.081125210 N2 N 0.148348430 0.643418500 0.204828090 N3 N 0.055990730 1.109659400 0.711502190 N4 N 0.022104750 0.944414540 0.835208720 N5 N 0.433131800 0.911511820 0.052959400 N6 N 0.399238880 0.746267200 0.176666020 O1 O -0.019022050 1.187687710 0.902909780 O2 O -0.054159810 1.016387170 1.031147290 O3 O 0.528118490 0.900248100 -0.052441810 O4 O 0.492990300 0.728927630 0.075762710 O5 O 0.129041260 0.579691760 0.116539630 O6 O 0.164190000 0.750988470 -0.011724690 H1 H 0.236621960 1.005921140 0.234971540 H2 H 0.216352900 0.942337150 0.126464720 H3 H 0.154260170 0.639564340 0.353110360 H4 H 0.346294440 0.995584930 0.111840400 H5 H 0.177036220 0.715382320 0.452464770 H6 H 0.150985910 1.098194280 0.452877090 H7 H 0.284195230 0.692811720 0.338496510 H8 H 0.088896640 0.795431220 0.679532810 H9 H 0.446425820 0.973016240 0.006128530 H10 H 0.387265400 0.684563070 0.222054180 H11 H 0.008939670 0.883339480 0.882683120 H12 H 0.068095980 1.171786890 0.666744310 H13 H 0.194751380 0.869838080 0.034359800 H14 H 0.135584760 0.581389850 0.250304160 #END data_TH5_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 13.033 _cell_length_b 33.3808 _cell_length_c 13.1898 _cell_angle_alpha 90.0 _cell_angle_beta 109.3652 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.263308070 0.601715340 0.364853970 C2 C 0.604479540 0.585747660 0.415354290 C3 C 0.203929890 0.606907320 0.534349670 C4 C 0.212444580 0.627358660 0.629574010 C5 C 0.450100580 0.626122350 0.410674780 C6 C 0.280025400 0.661030690 0.659752990 C7 C 0.536899640 0.552076050 0.385171890 C8 C 0.339164560 0.674285800 0.594741080 C9 C 0.230993540 0.635442190 0.281890960 C10 C 0.425199540 0.555564550 0.367693950 C11 C 0.388382210 0.664032510 0.420706420 C12 C 0.330289140 0.653924320 0.500892640 C13 C 0.126860290 0.668669860 0.118293470 C14 C 0.262584450 0.620191910 0.470658040 C15 C 0.145572850 0.635077480 0.185695940 C16 C 0.382398710 0.592389730 0.380440360 C17 C 0.560432960 0.622944720 0.428089400 C18 C 0.280809780 0.702454500 0.246077570 C19 C 0.298698760 0.669174710 0.312122110 C20 C 0.194444910 0.702340800 0.148467980 C21 C 0.090263680 0.738168270 -0.018743900 C22 C 0.016230030 0.701282610 -0.051800580 C23 C 0.692864510 0.508884330 0.388559510 C24 C 0.766898390 0.545770000 0.421633270 C25 C 0.231530340 0.669986620 0.824989080 C26 C 0.157504850 0.633098260 0.791933330 N1 N 0.155121620 0.615226950 0.696673510 N2 N 0.286036020 0.680453780 0.755135790 N3 N 0.041921040 0.669865070 0.020499240 N4 N 0.172845410 0.735090180 0.078950150 N5 N 0.584195250 0.515671720 0.373436690 N6 N 0.715104970 0.580898770 0.431894680 O1 O -0.058956720 0.700047580 -0.135212920 O2 O 0.076743220 0.767665480 -0.074607210 O3 O 0.727754260 0.476349450 0.376762820 O4 O 0.863469550 0.543964610 0.437404150 O5 O 0.241034750 0.688380820 0.906408040 O6 O 0.105344460 0.620756920 0.845817910 H1 H 0.210760930 0.575532530 0.341386210 H2 H 0.151381470 0.580875240 0.511717530 H3 H 0.391249640 0.700383890 0.618836060 H4 H 0.373597230 0.529312750 0.344354670 H5 H 0.440936120 0.690213600 0.444173580 H6 H 0.092775230 0.609165260 0.161584230 H7 H 0.613458530 0.648824810 0.451470970 H8 H 0.332649260 0.728672070 0.268682170 H9 H 0.536414430 0.491089660 0.351667240 H10 H 0.764928400 0.604947280 0.453724950 H11 H 0.220956550 0.759625970 0.099657880 H12 H -0.007569580 0.645768990 -0.002378970 H13 H 0.105999510 0.590955000 0.675941870 H14 H 0.334508080 0.704815880 0.777985300 #END data_TH5_00238 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.0387 _cell_length_b 13.2027 _cell_length_c 28.13 _cell_angle_alpha 90.0 _cell_angle_beta 124.9394 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.162509990 0.934226590 0.332155440 C2 C 0.381864950 0.787505360 0.490821360 C3 C 0.058620690 1.070745300 0.338477600 C4 C 0.055540690 1.163312400 0.361728730 C5 C 0.319738400 0.928627950 0.424846030 C6 C 0.140257020 1.217279940 0.399622500 C7 C 0.297151190 0.733536170 0.452927370 C8 C 0.228141960 1.178735380 0.414306130 C9 C 0.214869280 0.963587450 0.304633520 C10 C 0.223382140 0.777657430 0.400676260 C11 C 0.319296640 1.034104080 0.402286540 C12 C 0.230534660 1.087316540 0.391163150 C13 C 0.242974740 0.974641630 0.230177080 C14 C 0.145664950 1.033252470 0.353199960 C15 C 0.186438700 0.942082680 0.248771620 C16 C 0.234870470 0.874562370 0.386884090 C17 C 0.392903120 0.885653690 0.476505120 C18 C 0.355963530 1.050063170 0.324599170 C19 C 0.299740860 1.017649430 0.342596300 C20 C 0.327694260 1.028602790 0.268071600 C21 C 0.360623520 1.042532800 0.193096120 C22 C 0.267818690 0.983417470 0.151584960 C23 C 0.357234090 0.585534440 0.519154280 C24 C 0.450032510 0.644659890 0.560668780 C25 C 0.051326810 1.353853680 0.410200950 C26 C -0.041475770 1.294730170 0.368693370 N1 N -0.030270030 1.204489750 0.348320910 N2 N 0.133836700 1.309031690 0.421727070 N3 N 0.217607430 0.954983640 0.174336290 N4 N 0.381723860 1.059511200 0.247744570 N5 N 0.289259800 0.636121150 0.468920690 N6 N 0.453364910 0.740662960 0.542324000 O1 O 0.241090460 0.963477620 0.102588290 O2 O 0.411202570 1.071857800 0.178679490 O3 O 0.345061060 0.500852140 0.529950280 O4 O 0.515167450 0.609241740 0.606054770 O5 O 0.051598560 1.433798230 0.431125820 O6 O -0.118520220 1.325411630 0.355041390 H1 H 0.096638340 0.892260550 0.302690780 H2 H -0.007374200 1.029568740 0.309181460 H3 H 0.293305920 1.221110020 0.443679990 H4 H 0.158089370 0.735230540 0.371647090 H5 H 0.385171360 1.076063500 0.431753920 H6 H 0.120985480 0.900361410 0.219094140 H7 H 0.458769630 0.926780000 0.506142410 H8 H 0.421675570 1.091884360 0.353591210 H9 H 0.228498240 0.596212840 0.441991600 H10 H 0.514949790 0.778704670 0.570125870 H11 H 0.443086120 1.098555680 0.274614740 H12 H 0.156618120 0.916082760 0.146479100 H13 H -0.092042490 1.166372390 0.321019930 H14 H 0.194414790 1.348864290 0.449149350 #END data_TH5_00239 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 11.5333 _cell_length_b 11.6362 _cell_length_c 21.122 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.712618100 0.069474790 0.020887220 C2 C 0.712216450 0.253140360 -0.156050350 C3 C 0.875641920 -0.081812850 0.038603690 C4 C 0.994701600 -0.104491380 0.042908790 C5 C 0.784780100 0.217743670 -0.051078940 C6 C 1.075036870 -0.015082630 0.035538620 C7 C 0.631878790 0.163735380 -0.148680000 C8 C 1.036396670 0.097097120 0.023853730 C9 C 0.697597570 0.164947590 0.069916090 C10 C 0.628220830 0.101093050 -0.092058020 C11 C 0.861295200 0.234945720 0.007246380 C12 C 0.918734710 0.118722460 0.019673630 C13 C 0.613739730 0.263308940 0.159003410 C14 C 0.838254160 0.029152480 0.027058400 C15 C 0.615853660 0.169000380 0.117768260 C16 C 0.704299220 0.128175180 -0.043695670 C17 C 0.788982090 0.280002340 -0.106806400 C18 C 0.776597110 0.347916130 0.103016910 C19 C 0.778075150 0.254520560 0.062531450 C20 C 0.694068980 0.352721580 0.151630970 C21 C 0.611399820 0.458286870 0.243118270 C22 C 0.523399890 0.360341100 0.251193050 C23 C 0.553303800 0.196054190 -0.256532820 C24 C 0.641318960 0.293988290 -0.264609120 C25 C 1.240060320 -0.148661850 0.051512910 C26 C 1.152056160 -0.246607280 0.059581600 N1 N 1.037008600 -0.214756560 0.054462430 N2 N 1.192629390 -0.041560690 0.040184340 N3 N 0.533189110 0.271659590 0.208008480 N4 N 0.688796330 0.444867450 0.193725310 N5 N 0.557173240 0.139981500 -0.198899140 N6 N 0.712790840 0.313177340 -0.213174490 O1 O 0.451021010 0.361372260 0.292477420 O2 O 0.612347540 0.540907080 0.277682240 O3 O 0.485769030 0.170374760 -0.297844560 O4 O 0.647121840 0.349891020 -0.312652130 O5 O 1.343278320 -0.164785350 0.054875100 O6 O 1.181954970 -0.344334900 0.069659660 H1 H 0.650149610 -0.000045370 0.026617020 H2 H 0.814173590 -0.151639470 0.044384000 H3 H 1.099305260 0.165692310 0.018220210 H4 H 0.565699110 0.032044340 -0.086837030 H5 H 0.923759820 0.304468050 0.001512080 H6 H 0.553283530 0.100237580 0.123885490 H7 H 0.850834930 0.349378890 -0.112994690 H8 H 0.838393430 0.417584570 0.097719230 H9 H 0.498675280 0.075657090 -0.194270250 H10 H 0.770328850 0.377972060 -0.219191650 H11 H 0.746252040 0.510084270 0.188994000 H12 H 0.474618810 0.207747220 0.213919870 H13 H 0.980033140 -0.280210870 0.059880150 H14 H 1.251679790 0.022115980 0.034965080 #END data_TH5_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 10.7776 _cell_length_b 19.6176 _cell_length_c 16.2827 _cell_angle_alpha 90.0 _cell_angle_beta 107.905 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.934490110 0.912517260 0.682299510 C2 C 1.177031420 1.044974080 0.876931100 C3 C 0.849909590 0.801304960 0.734078760 C4 C 0.777634350 0.771546360 0.782994670 C5 C 0.968851560 0.998571580 0.795768310 C6 C 0.716306850 0.812830790 0.829215610 C7 C 1.238358970 1.003692120 0.830708940 C8 C 0.727193820 0.883916640 0.826571120 C9 C 0.834928260 0.961402230 0.624461490 C10 C 1.164113280 0.959610690 0.766628340 C11 C 0.820991750 0.988923610 0.767841840 C12 C 0.798719560 0.912865140 0.778133130 C13 C 0.709277920 1.015026370 0.492181780 C14 C 0.860155700 0.871506120 0.731827240 C15 C 0.803301250 0.967341240 0.535769330 C16 C 1.030289990 0.957213700 0.749463920 C17 C 1.041391160 1.042220850 0.859121910 C18 C 0.680592950 1.049957980 0.628258180 C19 C 0.773492830 1.002763320 0.670765970 C20 C 0.647956710 1.056314180 0.538402500 C21 C 0.515560200 1.113514630 0.404215760 C22 C 0.582738380 1.068287320 0.353583280 C23 C 1.455815060 1.049602180 0.912193820 C24 C 1.388633590 1.094821010 0.962834650 C25 C 0.628408260 0.711725730 0.884141950 C26 C 0.695598980 0.666500120 0.833514130 N1 N 0.764220390 0.701076480 0.787483480 N2 N 0.645422480 0.781049510 0.877021060 N3 N 0.673799210 1.023076850 0.402872800 N4 N 0.555014530 1.103059370 0.492409950 N5 N 1.373503440 1.008091910 0.850569010 N6 N 1.254702900 1.088064930 0.940102180 O1 O 0.557264570 1.072255570 0.276172930 O2 O 0.434103530 1.155153400 0.368986210 O3 O 1.572380170 1.050542340 0.925648400 O4 O 1.449229190 1.133427940 1.018486600 O5 O 0.565363600 0.688003390 0.927020520 O6 O 0.688544560 0.605098370 0.834219860 H1 H 0.982179150 0.880417000 0.646359630 H2 H 0.897000480 0.768886300 0.698531980 H3 H 0.679342110 0.915414320 0.862587990 H4 H 1.212547130 0.927866030 0.731223370 H5 H 0.773311900 1.021026340 0.803784880 H6 H 0.850192470 0.935626640 0.499380210 H7 H 0.994875300 1.074394100 0.895274710 H8 H 0.632547010 1.082166660 0.663429330 H9 H 1.419166740 0.978590250 0.817724900 H10 H 1.211792370 1.118181560 0.974019610 H11 H 0.509895130 1.133227640 0.524909810 H12 H 0.717256060 0.993620270 0.368619040 H13 H 0.807976760 0.670600550 0.754455390 H14 H 0.600592650 0.810198590 0.910740360 #END data_TH5_00241 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.0804 _cell_length_b 15.6133 _cell_length_c 22.7253 _cell_angle_alpha 90.0 _cell_angle_beta 64.112 _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 0.197218410 0.664081060 0.326060800 C2 C -0.005315790 0.852710870 0.338922710 C3 C 0.255945590 0.560311140 0.226451500 C4 C 0.299914540 0.550601440 0.158333500 C5 C 0.150317780 0.798732020 0.294405430 C6 C 0.330895690 0.622836820 0.117890270 C7 C -0.036297000 0.780478010 0.379367450 C8 C 0.317937740 0.704857310 0.145522650 C9 C 0.268392010 0.716362040 0.338445150 C10 C 0.026656640 0.717070140 0.377181850 C11 C 0.254554620 0.797768940 0.251212320 C12 C 0.274471530 0.713861770 0.212799550 C13 C 0.367528620 0.753372230 0.388902140 C14 C 0.243436080 0.641495670 0.253315890 C15 C 0.302048990 0.698587310 0.383682590 C16 C 0.119280480 0.726367500 0.334922080 C17 C 0.088653010 0.861615770 0.296249280 C18 C 0.364036190 0.843137330 0.302760410 C19 C 0.299427020 0.788730050 0.297930620 C20 C 0.398505280 0.825610740 0.348462540 C21 C 0.502149280 0.867134780 0.398573700 C22 C 0.468213190 0.788002280 0.442875170 C23 C -0.198168840 0.832747220 0.427158680 C24 C -0.164231040 0.911872820 0.382848090 C25 C 0.390537390 0.532527150 0.018091140 C26 C 0.356592050 0.453396530 0.062395120 N1 N 0.314249840 0.470250360 0.128741110 N2 N 0.374263180 0.610179730 0.050396810 N3 N 0.403684480 0.738411620 0.433666490 N4 N 0.463688180 0.878350350 0.355330520 N5 N -0.130370760 0.774263230 0.421059900 N6 N -0.070355020 0.914191510 0.342717330 O1 O 0.496260600 0.770764140 0.482820030 O2 O 0.558480960 0.915813840 0.401602590 O3 O -0.278532600 0.822797830 0.464559170 O4 O -0.216321580 0.967839840 0.383326260 O5 O 0.428670770 0.526778370 -0.040776430 O6 O 0.366435800 0.381721630 0.040438670 H1 H 0.173126530 0.607914180 0.357509560 H2 H 0.232225410 0.503974510 0.257321860 H3 H 0.342178810 0.760356090 0.113777800 H4 H 0.001956280 0.661401290 0.408693970 H5 H 0.278639670 0.853938550 0.219765920 H6 H 0.278525870 0.642836800 0.415219790 H7 H 0.111919410 0.917783200 0.265147580 H8 H 0.388470590 0.899228680 0.271688780 H9 H -0.153772370 0.722460740 0.450563000 H10 H -0.049011490 0.966709440 0.313803260 H11 H 0.486717890 0.930758860 0.326460240 H12 H 0.381966830 0.686494180 0.463207340 H13 H 0.292238990 0.417484910 0.157316750 H14 H 0.397007250 0.661739700 0.020561380 #END data_TH5_00242 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 50.9193 _cell_length_b 10.4616 _cell_length_c 65.7381 _cell_angle_alpha 90.0 _cell_angle_beta 175.5956 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.008453280 0.350730700 0.921411090 C2 C 0.636748080 0.397972690 1.459887470 C3 C 0.217994640 0.456597070 1.049646630 C4 C 0.473974710 0.465666770 1.232491430 C5 C 0.506340960 0.300430410 1.326961040 C6 C 0.769406150 0.390379910 1.462179240 C7 C 0.341313830 0.473256070 1.230198030 C8 C 0.809170970 0.305947790 1.509266230 C9 C -0.068140700 0.207448340 0.862177930 C10 C 0.127550680 0.461791690 1.048101280 C11 C 0.555213900 0.211396340 1.346499020 C12 C 0.555280980 0.297599660 1.327775060 C13 C -0.412954860 0.017196870 0.594641310 C14 C 0.259312390 0.373020750 1.097669430 C15 C -0.386817440 0.150777260 0.614687230 C16 C 0.210376890 0.375851970 1.096859360 C17 C 0.718737990 0.311140790 1.507728310 C18 C 0.204340470 0.000125050 1.074294530 C19 C 0.227823130 0.132024580 1.092280450 C20 C -0.117528510 -0.058090460 0.824326630 C21 C -0.459119970 -0.257718060 0.559309930 C22 C -0.782747840 -0.175243910 0.307699500 C23 C 0.461868070 0.577304290 1.356437570 C24 C 0.785526110 0.494841650 1.608069030 C25 C 1.004548020 0.482382350 1.611939320 C26 C 0.680926060 0.564863680 1.360335190 N1 N 0.445175060 0.548355630 1.193705200 N2 N 1.017468810 0.402516900 1.638644040 N3 N -0.727811280 -0.044759210 0.350128930 N4 N -0.155526120 -0.190601890 0.795064620 N5 N 0.269695230 0.558367840 1.190642440 N6 N 0.841974090 0.412526020 1.635569540 O1 O -1.064430040 -0.221836250 0.088932580 O2 O -0.471180380 -0.373019730 0.550161740 O3 O 0.382622510 0.653122750 1.308253710 O4 O 0.975950980 0.501969350 1.769541990 O5 O 1.230673610 0.487522540 1.774098030 O6 O 0.637445830 0.638731730 1.312886330 H1 H -0.221266690 0.409271580 0.742812250 H2 H -0.009718570 0.515300750 0.872459480 H3 H 1.038857110 0.248096950 1.687691750 H4 H -0.100540470 0.520521830 0.870913600 H5 H 0.784938310 0.152859090 1.525102790 H6 H -0.617098760 0.208182450 0.435652780 H7 H 0.948031780 0.253308000 1.686141780 H8 H 0.431444600 -0.059030900 1.250864160 H9 H 0.057207720 0.613373470 1.025650260 H10 H 1.056187590 0.358808470 1.802320950 H11 H 0.055524920 -0.246230370 0.959153230 H12 H -0.943437600 0.008347990 0.182490990 H13 H 0.233279670 0.603351390 1.028752750 H14 H 1.232237180 0.348768540 1.805406620 #END data_TH5_00243 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.8774 _cell_length_b 12.1864 _cell_length_c 38.6287 _cell_angle_alpha 90.0 _cell_angle_beta 154.6157 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.607769590 0.687983840 0.377867610 C2 C 0.603151250 0.381175540 0.431399300 C3 C 0.580827830 0.680048390 0.300698640 C4 C 0.471151690 0.648080990 0.230977040 C5 C 0.442858590 0.527223870 0.340940470 C6 C 0.289801870 0.595333900 0.167986510 C7 C 0.784499180 0.433923230 0.494390420 C8 C 0.217941720 0.574496100 0.174652790 C9 C 0.459029390 0.757559850 0.342565670 C10 C 0.794530490 0.533990730 0.480336070 C11 C 0.272143340 0.590362930 0.261290660 C12 C 0.327140270 0.606318160 0.243677140 C13 C 0.336281520 0.914610870 0.327889000 C14 C 0.508816030 0.659162590 0.306780830 C15 C 0.488860020 0.861796780 0.366787300 C16 C 0.624534750 0.580065810 0.404044820 C17 C 0.431636190 0.428438750 0.354285590 C18 C 0.125981320 0.756245440 0.240747830 C19 C 0.277353310 0.704716230 0.279463080 C20 C 0.154936490 0.861861740 0.264902500 C21 C 0.019917980 1.021280260 0.246820180 C22 C 0.218576030 1.079063060 0.315821150 C23 C 0.958208030 0.285859550 0.590586710 C24 C 0.759548330 0.228070570 0.521579680 C25 C 0.242519050 0.581412980 0.086911980 C26 C 0.441188350 0.639187590 0.155918550 N1 N 0.536963820 0.667144450 0.221769360 N2 N 0.185666490 0.564964460 0.099748620 N3 N 0.358582330 1.019646610 0.349928230 N4 N 0.007292100 0.917461630 0.227915900 N5 N 0.951342150 0.383943590 0.570125770 N6 N 0.600045200 0.281769090 0.448105570 O1 O 0.249151800 1.169997870 0.338340690 O2 O -0.115020300 1.064083250 0.211845120 O3 O 1.109111180 0.247762200 0.657814100 O4 O 0.744945680 0.141821310 0.531312710 O5 O 0.143835990 0.552609330 0.025940320 O6 O 0.508033590 0.658508040 0.152442360 H1 H 0.748783740 0.728997350 0.426848720 H2 H 0.721036120 0.720832590 0.349110200 H3 H 0.077386950 0.533611420 0.125543150 H4 H 0.935653010 0.574148400 0.529514140 H5 H 0.131136120 0.549343320 0.212313750 H6 H 0.628676810 0.903353650 0.415478540 H7 H 0.291989090 0.386935130 0.305940880 H8 H -0.014962930 0.716134090 0.191922860 H9 H 1.083358340 0.421070460 0.616213010 H10 H 0.470146740 0.242710500 0.403214400 H11 H -0.124479170 0.880413340 0.182331620 H12 H 0.488730080 1.058776360 0.395320080 H13 H 0.667687510 0.705146570 0.266759860 H14 H 0.054462660 0.526797420 0.053759800 #END data_TH5_00244 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.1186 _cell_length_b 14.8214 _cell_length_c 15.5069 _cell_angle_alpha 90.0 _cell_angle_beta 81.7694 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.236533890 0.305700710 0.517188240 C2 C 0.071116430 0.085965780 0.406848270 C3 C 0.224676340 0.311121530 0.686028640 C4 C 0.247194280 0.268368570 0.762199820 C5 C 0.222610340 0.148487380 0.472129090 C6 C 0.299596330 0.183834050 0.757388650 C7 C 0.018715990 0.170499840 0.411656170 C8 C 0.329532000 0.141963000 0.676401770 C9 C 0.351718110 0.306967340 0.462123750 C10 C 0.068850060 0.244376350 0.446984030 C11 C 0.333514330 0.149250760 0.508283310 C12 C 0.306994750 0.184630450 0.601547040 C13 C 0.510531670 0.370348630 0.371522540 C14 C 0.254500040 0.269318600 0.606366790 C15 C 0.404248280 0.380661720 0.419614830 C16 C 0.170114100 0.233173850 0.476947730 C17 C 0.173709170 0.075216270 0.437361120 C18 C 0.509102170 0.211504840 0.409978750 C19 C 0.404213820 0.222279320 0.457300870 C20 C 0.562930970 0.285813440 0.366705910 C21 C 0.729087700 0.347190380 0.273100680 C22 C 0.671684800 0.439794340 0.278374510 C23 C -0.139882300 0.110014520 0.344572800 C24 C -0.082483920 0.017407480 0.339313200 C25 C 0.294487640 0.178886310 0.917795380 C26 C 0.237075130 0.271487430 0.923066340 N1 N 0.218869870 0.307527570 0.844129420 N2 N 0.320377790 0.143772150 0.834810250 N3 N 0.567150130 0.442403250 0.327460790 N4 N 0.668653490 0.278644890 0.318127590 N5 N -0.083267960 0.178104700 0.380531020 N6 N 0.018243190 0.014352930 0.371210340 O1 O 0.715348810 0.505377760 0.242011360 O2 O 0.820582190 0.335628390 0.232356870 O3 O -0.228240000 0.121952580 0.318959500 O4 O -0.123027760 -0.047810310 0.309328040 O5 O 0.315233120 0.139922950 0.981930930 O6 O 0.209977740 0.309669380 0.991594160 H1 H 0.195786340 0.371431830 0.520927260 H2 H 0.184081050 0.376557430 0.690470010 H3 H 0.370060740 0.076519510 0.673395670 H4 H 0.027586560 0.309526150 0.450407860 H5 H 0.374255520 0.083517010 0.504540750 H6 H 0.364416340 0.446393430 0.422926330 H7 H 0.213577470 0.009489720 0.433334740 H8 H 0.550394950 0.146356990 0.405832090 H9 H -0.122107830 0.238736600 0.383567350 H10 H 0.055080530 -0.047106680 0.367309340 H11 H 0.707547670 0.218020820 0.314052230 H12 H 0.530359520 0.503867990 0.330333180 H13 H 0.180964640 0.368560490 0.848637930 H14 H 0.358166510 0.082719930 0.832370380 #END data_TH5_00245 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.3527 _cell_length_b 18.9459 _cell_length_c 30.8342 _cell_angle_alpha 90.0 _cell_angle_beta 139.8025 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.215571940 1.111728450 0.784352760 C2 C 0.614797990 1.132875390 0.971613960 C3 C 0.083056430 1.227134510 0.724396430 C4 C 0.063351800 1.291379900 0.694934600 C5 C 0.433696310 1.137047330 0.850959960 C6 C 0.141934590 1.310826430 0.692117980 C7 C 0.536217610 1.113426580 0.974431120 C8 C 0.240306300 1.266049020 0.718762040 C9 C 0.211437950 1.059125730 0.745114510 C10 C 0.405530760 1.105788340 0.915004820 C11 C 0.361007960 1.147718190 0.779140910 C12 C 0.259093250 1.202738590 0.747752500 C13 C 0.147485880 0.955170030 0.680134580 C14 C 0.180366770 1.183256270 0.750572970 C15 C 0.140435150 0.997865190 0.714307380 C16 C 0.354973190 1.117565050 0.853782100 C17 C 0.562777960 1.144705670 0.909367520 C18 C 0.297691010 1.036773030 0.708676990 C19 C 0.290166330 1.078605710 0.742294680 C20 C 0.226074750 0.974613380 0.677321670 C21 C 0.163822180 0.868374110 0.610204530 C22 C 0.077734920 0.847073440 0.613288030 C23 C 0.719220790 1.108200590 1.098930770 C24 C 0.805302250 1.129512650 1.095844990 C25 C 0.025019630 1.423197850 0.634653500 C26 C -0.061058390 1.401897380 0.637743880 N1 N -0.033322870 1.337542400 0.667816320 N2 N 0.118903520 1.375213880 0.662361040 N3 N 0.077928340 0.892901720 0.648231990 N4 N 0.230170730 0.930565190 0.642785250 N5 N 0.592026230 1.102190030 1.037437020 N6 N 0.744248400 1.139858830 1.031979660 O1 O 0.014625010 0.793947170 0.586916160 O2 O 0.172414950 0.833000300 0.581253810 O3 O 0.760477550 1.097539640 1.151567700 O4 O 0.918273190 1.136615880 1.145911140 O5 O 0.011075190 1.478096590 0.609710930 O6 O -0.146709510 1.439053230 0.615382180 H1 H 0.154470800 1.096606360 0.786544420 H2 H 0.021683620 1.212577400 0.726318770 H3 H 0.300599790 1.281601490 0.716326550 H4 H 0.345534820 1.090716000 0.917741620 H5 H 0.422117310 1.162839580 0.776954620 H6 H 0.079303970 0.982335220 0.716185770 H7 H 0.624443940 1.159739000 0.907742690 H8 H 0.358234340 1.051345270 0.706201350 H9 H 0.536480030 1.088114700 1.040269560 H10 H 0.802191300 1.153878250 1.030742990 H11 H 0.286493240 0.943918380 0.640320370 H12 H 0.020759690 0.878169190 0.649836980 H13 H -0.090833870 1.324220990 0.669490700 H14 H 0.174876420 1.389975360 0.659960040 #END data_TH5_00246 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 22.7092 _cell_length_b 8.6289 _cell_length_c 16.4416 _cell_angle_alpha 90.0 _cell_angle_beta 107.1116 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.758190320 0.118209810 0.307267470 C2 C 0.604711450 0.085925470 0.409909690 C3 C 0.860885290 0.230574000 0.405611530 C4 C 0.908851700 0.217797370 0.481753890 C5 C 0.701652600 -0.003255400 0.396037590 C6 C 0.908992150 0.096062750 0.538269890 C7 C 0.604569370 0.207656130 0.353391980 C8 C 0.861165500 -0.013019390 0.518703870 C9 C 0.759377250 -0.041497120 0.267548260 C10 C 0.653380040 0.223677920 0.318083710 C11 C 0.758449410 -0.107086290 0.411862500 C12 C 0.814002710 0.000460240 0.443418390 C13 C 0.761289180 -0.226169710 0.158757740 C14 C 0.813862660 0.122413120 0.386799450 C15 C 0.760256210 -0.072175790 0.185353740 C16 C 0.701511140 0.118697370 0.339419310 C17 C 0.653663540 -0.019918220 0.431179410 C18 C 0.760530370 -0.315771230 0.298439400 C19 C 0.759515640 -0.163452800 0.324165150 C20 C 0.761425270 -0.347904780 0.215271060 C21 C 0.763409680 -0.543955310 0.105782010 C22 C 0.763258340 -0.410599770 0.043873130 C23 C 0.504630410 0.305259600 0.365031220 C24 C 0.504788780 0.171914980 0.426951150 C25 C 1.006901710 0.188712640 0.638803840 C26 C 1.006745180 0.322075350 0.576895780 N1 N 0.957346920 0.323671070 0.503797570 N2 N 0.957618760 0.087856780 0.613277650 N3 N 0.762202940 -0.263487830 0.076630390 N4 N 0.762464190 -0.499307000 0.186104430 N5 N 0.554939690 0.310235020 0.334028790 N6 N 0.555212140 0.074418840 0.443505150 O1 O 0.764009310 -0.433605100 -0.028240580 O2 O 0.764297790 -0.678058850 0.085249840 O3 O 0.463297470 0.398697160 0.345149330 O4 O 0.463591760 0.154270540 0.458664550 O5 O 1.047383220 0.173838640 0.705002150 O6 O 1.047092980 0.418319980 0.591520230 H1 H 0.758079410 0.212867050 0.263321480 H2 H 0.861214800 0.325246080 0.362297720 H3 H 0.861711260 -0.106812970 0.562891330 H4 H 0.652824440 0.318324740 0.274399050 H5 H 0.758555760 -0.201740250 0.455808600 H6 H 0.760159640 0.021210960 0.141105080 H7 H 0.653325350 -0.113745180 0.474991720 H8 H 0.760643570 -0.410857060 0.341685650 H9 H 0.554194280 0.398726360 0.293304390 H10 H 0.554674840 -0.012895570 0.484412820 H11 H 0.762578190 -0.588439550 0.226194340 H12 H 0.762112620 -0.176802190 0.035096910 H13 H 0.957870230 0.412225900 0.463620790 H14 H 0.958349390 0.000585350 0.654720790 #END data_TH5_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 30.3216 _cell_length_b 10.4497 _cell_length_c 25.7758 _cell_angle_alpha 90.0 _cell_angle_beta 44.3967 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.384104020 0.747032160 0.220002190 C2 C 0.212023840 0.537652110 0.339440180 C3 C 0.395521340 0.870642930 0.297564160 C4 C 0.397117330 0.865282490 0.350525670 C5 C 0.314315450 0.563842300 0.292303780 C6 C 0.390174410 0.747623430 0.381852460 C7 C 0.218967070 0.655307690 0.308111710 C8 C 0.381626310 0.635202730 0.360252230 C9 C 0.435139220 0.650331900 0.162411980 C10 C 0.274023720 0.727460930 0.268650210 C11 C 0.371253960 0.529278000 0.277979360 C12 C 0.380106580 0.641357150 0.307947820 C13 C 0.527345210 0.570335890 0.041338170 C14 C 0.387063340 0.759228580 0.276563310 C15 C 0.484323770 0.669510410 0.086723590 C16 C 0.321270750 0.681712060 0.260920150 C17 C 0.260130130 0.492019910 0.331340020 C18 C 0.470427710 0.434066730 0.149406970 C19 C 0.428182710 0.532458010 0.193794690 C20 C 0.520400230 0.452674010 0.072663590 C21 C 0.615121830 0.364715490 -0.050667520 C22 C 0.622728430 0.493607510 -0.084983460 C23 C 0.113857210 0.633804350 0.355218880 C24 C 0.106248540 0.504921010 0.389544330 C25 C 0.400193880 0.851440530 0.459573840 C26 C 0.407794530 0.980332900 0.425260820 N1 N 0.405507070 0.974691790 0.373652930 N2 N 0.392056620 0.746771140 0.434338350 N3 N 0.577744240 0.584624650 -0.035255160 N4 N 0.564289230 0.356694160 0.025426770 N5 N 0.169918070 0.696992680 0.317546800 N6 N 0.156470390 0.469073060 0.378228580 O1 O 0.665145010 0.513294570 -0.150821860 O2 O 0.651207520 0.277029830 -0.087915220 O3 O 0.073492030 0.676287000 0.360980860 O4 O 0.059541360 0.440034980 0.423911490 O5 O 0.401283750 0.842939230 0.505357940 O6 O 0.415210310 1.079218480 0.442463030 H1 H 0.389501680 0.838519290 0.195643080 H2 H 0.400944230 0.962211480 0.273652480 H3 H 0.376296830 0.544611740 0.384844260 H4 H 0.278926310 0.818420590 0.244617940 H5 H 0.365851930 0.437789240 0.302340080 H6 H 0.490124470 0.760225910 0.061916740 H7 H 0.254284990 0.400817180 0.355806340 H8 H 0.465475320 0.342615080 0.173098840 H9 H 0.174256380 0.781779320 0.295232550 H10 H 0.150779310 0.383937770 0.401165830 H11 H 0.559887140 0.271198940 0.047245490 H12 H 0.583367830 0.669059520 -0.058679530 H13 H 0.410577820 1.060363330 0.351529310 H14 H 0.387107420 0.662511030 0.457452960 #END data_TH5_00248 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 15.2032 _cell_length_b 18.6428 _cell_length_c 11.3008 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.213104240 0.252784930 0.937458730 C2 C 0.397084050 0.358915610 0.706765750 C3 C 0.089576940 0.330600600 1.032057220 C4 C 0.016963240 0.375658620 1.014555040 C5 C 0.255807440 0.306692620 0.748736650 C6 C -0.011062930 0.392006410 0.899496270 C7 C 0.425111790 0.342565980 0.821821760 C8 C 0.033496820 0.363315160 0.801819690 C9 C 0.186559360 0.186339330 0.866704030 C10 C 0.367916460 0.308044080 0.900629160 C11 C 0.161236870 0.283040250 0.724516940 C12 C 0.105103020 0.318894020 0.819891500 C13 C 0.161527500 0.060985990 0.829149720 C14 C 0.133178730 0.302515510 0.935158300 C15 C 0.188162500 0.116019630 0.905623010 C16 C 0.283884910 0.290314910 0.864001650 C17 C 0.311831200 0.340759870 0.670390560 C18 C 0.132090580 0.148729940 0.675383380 C19 C 0.158485490 0.202716000 0.751435440 C20 C 0.133507200 0.077332610 0.714088600 C21 C 0.106384140 -0.051110920 0.669998650 C22 C 0.137082200 -0.069018170 0.796041790 C23 C 0.572056120 0.395617150 0.783935210 C24 C 0.541349750 0.413533770 0.657897540 C25 C -0.132150690 0.468183260 0.975951710 C26 C -0.101444630 0.450279390 1.101994070 N1 N -0.029302700 0.405392950 1.109113730 N2 N -0.083592590 0.437062100 0.886229790 N3 N 0.161872020 -0.010769700 0.863917520 N4 N 0.107595700 0.020896090 0.641025140 N5 N 0.510462360 0.361613340 0.854221470 N6 N 0.456171720 0.393279090 0.631339500 O1 O 0.139225650 -0.129837240 0.832605400 O2 O 0.082938110 -0.097009820 0.601562200 O3 O 0.644973660 0.410373430 0.818521650 O4 O 0.588680930 0.443224700 0.587483390 O5 O -0.194372990 0.506790090 0.957283010 O6 O -0.138079010 0.473975750 1.188335860 H1 H 0.234898850 0.240073100 1.026924060 H2 H 0.110735630 0.318280420 1.121490780 H3 H 0.011267330 0.376308220 0.713118380 H4 H 0.390262870 0.295630520 0.989502980 H5 H 0.139448780 0.295753900 0.635049450 H6 H 0.209738220 0.102788380 0.994520630 H7 H 0.290786920 0.353654190 0.581128470 H8 H 0.110285980 0.160806970 0.586140360 H9 H 0.531638180 0.350149370 0.937027510 H10 H 0.436864710 0.405433150 0.547976420 H11 H 0.087191400 0.031869730 0.557689200 H12 H 0.181947000 -0.023405530 0.946755850 H13 H -0.009826070 0.394081230 1.192727920 H14 H -0.104600260 0.449354710 0.803669830 #END data_TH5_00249 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 19.0731 _cell_length_b 15.1406 _cell_length_c 12.2678 _cell_angle_alpha 90.0 _cell_angle_beta 53.2555 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.233806920 0.832747590 0.575035560 C2 C -0.020335280 0.718133000 0.757546440 C3 C 0.325555620 0.772119790 0.652020110 C4 C 0.366433120 0.699337200 0.662826320 C5 C 0.136776720 0.715641100 0.600225270 C6 C 0.362883100 0.616243040 0.615923440 C7 C -0.016786310 0.801227740 0.804446330 C8 C 0.318449710 0.605844100 0.558169380 C9 C 0.274729900 0.832277140 0.423278550 C10 C 0.064212950 0.841600640 0.748619360 C11 C 0.227235620 0.678963910 0.488232420 C12 C 0.278282600 0.678026720 0.547902180 C13 C 0.347194010 0.891656970 0.197999220 C14 C 0.281840560 0.761271440 0.594887320 C15 C 0.312431510 0.903266600 0.335047880 C16 C 0.140332430 0.798885080 0.647212020 C17 C 0.057110860 0.675321280 0.654766480 C18 C 0.305319860 0.736996420 0.241195340 C19 C 0.271170790 0.749033600 0.376291060 C20 C 0.343638880 0.808564980 0.151097510 C21 C 0.418174880 0.865880130 -0.083310180 C22 C 0.422066550 0.956904590 -0.031930260 C23 C -0.178569950 0.807694200 0.968784620 C24 C -0.182457500 0.716662240 0.917415790 C25 C 0.449890670 0.548508240 0.683796040 C26 C 0.453773540 0.639533350 0.735186230 N1 N 0.411339260 0.706643930 0.719573760 N2 N 0.404461340 0.545678900 0.628719100 N3 N 0.385909870 0.960988800 0.104820750 N4 N 0.379019910 0.800027730 0.013966420 N5 N -0.095452150 0.841398370 0.906835060 N6 N -0.102327450 0.680436460 0.815975570 O1 O 0.454531930 1.020126210 -0.106394690 O2 O 0.447411830 0.853264940 -0.200583940 O3 O -0.243823410 0.846652000 1.057104040 O4 O -0.250948860 0.679773990 0.962949800 O5 O 0.484248600 0.484253730 0.691373620 O6 O 0.491358770 0.651113410 0.785591670 H1 H 0.236565190 0.897359830 0.611506580 H2 H 0.328695480 0.836159290 0.688636770 H3 H 0.316089890 0.541235060 0.522177420 H4 H 0.066236490 0.905935120 0.785653110 H5 H 0.224470290 0.614352080 0.451767680 H6 H 0.315517170 0.967862710 0.370318100 H7 H 0.053639230 0.611009420 0.619181240 H8 H 0.302900070 0.672947990 0.203852110 H9 H -0.093929060 0.901421900 0.941739490 H10 H -0.105928830 0.620445450 0.783150250 H11 H 0.376936890 0.740417310 -0.021397570 H12 H 0.388951500 1.021387910 0.137199520 H13 H 0.414452190 0.766235900 0.753913310 H14 H 0.402456480 0.485262900 0.595304670 #END data_TH5_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 19.1092 _cell_length_b 16.9964 _cell_length_c 19.49 _cell_angle_alpha 90.0 _cell_angle_beta 121.5587 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.264243610 0.921127960 0.225848460 C2 C 0.288545040 0.844615430 0.028724560 C3 C 0.246729580 0.813091870 0.310366870 C4 C 0.279387000 0.746568050 0.359667690 C5 C 0.341827150 0.865765470 0.169689740 C6 C 0.355627440 0.716453840 0.378139040 C7 C 0.212305930 0.874731830 0.010252400 C8 C 0.399288830 0.752830390 0.347326920 C9 C 0.334136000 0.980474190 0.269674310 C10 C 0.200975990 0.900482620 0.072077370 C11 C 0.405342860 0.865395150 0.260032590 C12 C 0.366606180 0.818460450 0.298713080 C13 C 0.398318370 1.103673650 0.331150680 C14 C 0.290228700 0.848630030 0.280209700 C15 C 0.327830660 1.056609660 0.290916570 C16 C 0.265449710 0.895934560 0.151184560 C17 C 0.353537950 0.840218490 0.109041530 C18 C 0.480388410 0.996354600 0.327870760 C19 C 0.410514150 0.950306900 0.288176640 C20 C 0.474557790 1.073562040 0.349617220 C21 C 0.544284230 1.199138930 0.413857350 C22 C 0.460766700 1.232125850 0.393625450 C23 C 0.153820710 0.854356490 -0.135918390 C24 C 0.237336570 0.821357920 -0.115682130 C25 C 0.348008510 0.609827040 0.460887260 C26 C 0.264486930 0.642812380 0.440647260 N1 N 0.238080750 0.708506540 0.391621000 N2 N 0.385767970 0.650170080 0.427401550 N3 N 0.395373430 1.180784400 0.353919950 N4 N 0.543060140 1.122454470 0.389689600 N5 N 0.149376310 0.878015430 -0.070466120 N6 N 0.297063550 0.819682460 -0.034683800 O1 O 0.453265890 1.298314810 0.411357020 O2 O 0.606364540 1.237841320 0.448456730 O3 O 0.096387460 0.859104790 -0.204340410 O4 O 0.249479780 0.798605230 -0.167243690 O5 O 0.378141690 0.552638890 0.503103770 O6 O 0.225031220 0.613100780 0.465994330 H1 H 0.204960860 0.944544690 0.211483740 H2 H 0.187662460 0.835935310 0.296435870 H3 H 0.458255900 0.729047700 0.361990390 H4 H 0.141712290 0.923696010 0.057128630 H5 H 0.464623420 0.841978060 0.274390970 H6 H 0.269108070 1.080486680 0.276904350 H7 H 0.412311520 0.816810680 0.122691180 H8 H 0.539701000 0.973612410 0.342447620 H9 H 0.093970290 0.899626800 -0.084738410 H10 H 0.351766030 0.797791970 -0.022275990 H11 H 0.598540960 1.101525520 0.403435870 H12 H 0.340742250 1.203347660 0.340986550 H13 H 0.182947070 0.729569450 0.378798830 H14 H 0.440749760 0.627744890 0.441265100 #END data_TH5_00251 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.9811 _cell_length_b 12.1706 _cell_length_c 22.4623 _cell_angle_alpha 122.6822 _cell_angle_beta 32.7303 _cell_angle_gamma 119.6419 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.007735240 0.630822960 0.376984700 C2 C 0.211124820 0.246291530 0.200037470 C3 C 0.223806550 0.827618620 0.387410270 C4 C 0.415802620 0.901183440 0.328199520 C5 C 0.236122470 0.458256380 0.203983740 C6 C 0.586110890 0.867188630 0.208565220 C7 C 0.040813480 0.280283100 0.319670570 C8 C 0.564602810 0.759591350 0.148016750 C9 C -0.029376200 0.635300500 0.327801150 C10 C -0.031904220 0.404194050 0.381596660 C11 C 0.322927180 0.567906360 0.155575330 C12 C 0.374556690 0.687514560 0.207130600 C13 C -0.216134260 0.667540950 0.330420130 C14 C 0.203939520 0.721572480 0.326981200 C15 C -0.207125400 0.668286090 0.388923600 C16 C 0.065506450 0.492310890 0.323833090 C17 C 0.308901570 0.336172440 0.142199810 C18 C 0.133654570 0.600248010 0.149532790 C19 C 0.141236760 0.601239550 0.207950290 C20 C -0.045833130 0.633537560 0.210786320 C21 C -0.230356730 0.665193240 0.207887000 C22 C -0.416917080 0.702437920 0.338940680 C23 C 0.007046380 0.063372900 0.321202060 C24 C 0.193630350 0.026140230 0.190146800 C25 C 0.812481040 1.050712950 0.204221630 C26 C 0.625918670 1.087946470 0.335276350 N1 N 0.444247110 1.008948230 0.384934230 N2 N 0.774158730 0.943094950 0.153186560 N3 N -0.391494050 0.699973360 0.387871710 N4 N -0.061597600 0.634098670 0.156122770 N5 N -0.051689400 0.187823060 0.373653520 N6 N 0.278214490 0.121972490 0.141908590 O1 O -0.574182800 0.731688210 0.394691740 O2 O -0.232183950 0.663437310 0.154456930 O3 O -0.081279880 -0.011358090 0.374069430 O4 O 0.260768300 -0.079603860 0.133828410 O5 O 0.980326910 1.111629750 0.150191910 O6 O 0.638337800 1.179875780 0.390433040 H1 H -0.124693810 0.657252900 0.470008890 H2 H 0.092942750 0.854763570 0.480025990 H3 H 0.697415970 0.734101910 0.055413260 H4 H -0.163854440 0.429532290 0.474187520 H5 H 0.455354110 0.541466570 0.062550960 H6 H -0.339817810 0.694757000 0.481545960 H7 H 0.440621560 0.308879820 0.049571530 H8 H 0.264625090 0.574072150 0.056935510 H9 H -0.174847720 0.210964720 0.460018140 H10 H 0.401042400 0.096025990 0.055490350 H11 H 0.060147260 0.609763820 0.069749270 H12 H -0.515718730 0.724732610 0.474281250 H13 H 0.322673640 1.034675580 0.471334270 H14 H 0.898550350 0.919735520 0.066803680 #END data_TH5_00252 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.2216 _cell_length_b 12.1601 _cell_length_c 10.3979 _cell_angle_alpha 108.0802 _cell_angle_beta 81.206 _cell_angle_gamma 89.3939 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.637251840 0.141489950 0.032883730 C2 C 0.499774310 0.488931280 0.210919740 C3 C 0.802111980 0.109256540 -0.150049110 C4 C 0.903880580 0.135984200 -0.181443770 C5 C 0.628314630 0.339928950 0.189230680 C6 C 0.950342910 0.213931350 -0.080745940 C7 C 0.453309580 0.410984580 0.110226560 C8 C 0.895084380 0.265234900 0.051450180 C9 C 0.641023010 0.101595420 0.157844230 C10 C 0.494846790 0.296802220 0.048840000 C11 C 0.723239330 0.285749180 0.219247540 C12 C 0.794675680 0.238374950 0.081559650 C13 C 0.613795560 -0.022996980 0.298406120 C14 C 0.748130050 0.160285090 -0.019319450 C15 C 0.604292910 0.000848370 0.177173020 C16 C 0.581767570 0.261841920 0.088353050 C17 C 0.587825480 0.452780210 0.250338550 C18 C 0.697254490 0.156827240 0.378679370 C19 C 0.687565910 0.179685270 0.258727040 C20 C 0.660251060 0.054953110 0.399108320 C21 C 0.634371050 -0.069830310 0.548700120 C22 C 0.583477700 -0.155219260 0.438387280 C23 C 0.318624080 0.560918730 0.127892530 C24 C 0.369530470 0.646310590 0.238190480 C25 C 1.113051740 0.192557170 -0.243159390 C26 C 1.062151210 0.107176100 -0.353473000 N1 N 0.961714670 0.087010230 -0.311566950 N2 N 1.051718380 0.238005800 -0.116503070 N3 N 0.578086000 -0.123258020 0.323037140 N4 N 0.668073850 0.027745500 0.518114740 N5 N 0.365840540 0.450678640 0.074180120 N6 N 0.455843400 0.601668870 0.269244740 O1 O 0.550671980 -0.243847930 0.452224190 O2 O 0.643981290 -0.087330680 0.654428180 O3 O 0.242713460 0.588789480 0.091237770 O4 O 0.336039050 0.745327240 0.293415750 O5 O 1.200514990 0.217787630 -0.266264360 O6 O 1.107203910 0.061281510 -0.468488350 H1 H 0.601121510 0.080881950 -0.045414340 H2 H 0.766862970 0.048802190 -0.228745230 H3 H 0.931767920 0.325463740 0.128652650 H4 H 0.458287860 0.237150620 -0.029010970 H5 H 0.759363450 0.346363580 0.297547340 H6 H 0.568205650 -0.060067510 0.099865060 H7 H 0.623199500 0.513805450 0.328391360 H8 H 0.733089250 0.216596400 0.457281410 H9 H 0.331433730 0.395375360 0.001614510 H10 H 0.488549670 0.658943550 0.342099810 H11 H 0.701444690 0.083206700 0.591763590 H12 H 0.544351230 -0.180370330 0.251252180 H13 H 0.929189880 0.030574220 -0.385365060 H14 H 1.086302380 0.294135280 -0.044863920 #END data_TH5_00253 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.2801 _cell_length_b 15.8978 _cell_length_c 23.2819 _cell_angle_alpha 90.0 _cell_angle_beta 81.8625 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.426630360 1.319975600 0.080775070 C2 C 0.678353320 1.388900750 0.096064730 C3 C 0.395748150 1.269435170 -0.020329610 C4 C 0.411942990 1.210996960 -0.065570960 C5 C 0.570975150 1.286821480 0.089635010 C6 C 0.469055440 1.145880410 -0.061990020 C7 C 0.621241370 1.454017220 0.092485950 C8 C 0.510034540 1.139135570 -0.013164960 C9 C 0.402385290 1.262636080 0.133136200 C10 C 0.538485110 1.435168840 0.087449220 C11 C 0.532330170 1.199464010 0.087402630 C12 C 0.493685680 1.197082750 0.031288180 C13 C 0.319613630 1.211850330 0.220001200 C14 C 0.436468730 1.262315990 0.027701280 C15 C 0.332790090 1.270019550 0.174408900 C16 C 0.513760250 1.352055510 0.086048330 C17 C 0.652771130 1.304864900 0.094611970 C18 C 0.447077210 1.139725060 0.181578850 C19 C 0.459602400 1.197403350 0.136725140 C20 C 0.376728390 1.146737340 0.223584810 C21 C 0.294078610 1.091336130 0.313285830 C22 C 0.231513390 1.162666420 0.309361290 C23 C 0.729248090 1.562286770 0.098959150 C24 C 0.791814690 1.490953260 0.102874230 C25 C 0.446466260 1.089949450 -0.157973390 C26 C 0.383906670 1.161286210 -0.161898180 N1 N 0.372623170 1.215306380 -0.114940330 N2 N 0.483258660 1.089167630 -0.108004380 N3 N 0.250506540 1.216425710 0.262731180 N4 N 0.361148280 1.090293950 0.269674310 N5 N 0.649406810 1.536688790 0.094097630 N6 N 0.760038580 1.410549770 0.101035370 O1 O 0.170199980 1.170788130 0.344696930 O2 O 0.284881230 1.040023520 0.351885040 O3 O 0.748905700 1.635424110 0.100078960 O4 O 0.863600290 1.504660430 0.107248540 O5 O 0.462091240 1.038435510 -0.196049280 O6 O 0.347417230 1.169210710 -0.203246600 H1 H 0.382222490 1.370609710 0.077991560 H2 H 0.351421980 1.319604700 -0.023530100 H3 H 0.554133620 1.088493320 -0.010823260 H4 H 0.494769630 1.486046400 0.084706450 H5 H 0.576742700 1.148834460 0.090186900 H6 H 0.288195670 1.320190690 0.172034670 H7 H 0.697476580 1.254927580 0.097414650 H8 H 0.490909850 1.089087720 0.184753220 H9 H 0.608874150 1.584386810 0.091558510 H10 H 0.801992010 1.364201230 0.103660410 H11 H 0.401841630 1.042934890 0.272836450 H12 H 0.208716410 1.263113550 0.260721440 H13 H 0.331227030 1.261996820 -0.118148490 H14 H 0.524340430 1.041806580 -0.106038380 #END data_TH5_00254 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.033 _cell_length_b 22.5991 _cell_length_c 20.1267 _cell_angle_alpha 143.1792 _cell_angle_beta 32.7034 _cell_angle_gamma 142.5471 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.541800380 0.830598950 0.671957810 C2 C 0.332084200 0.562164280 0.394748770 C3 C 0.261545550 0.820713960 0.893340230 C4 C 0.152948160 0.767575710 0.953877460 C5 C 0.501548770 0.649952130 0.497841660 C6 C 0.194295950 0.676985640 0.874122930 C7 C 0.290743800 0.652754330 0.474498490 C8 C 0.344277870 0.639437300 0.733748180 C9 C 0.808616640 0.852623850 0.581853060 C10 C 0.355475510 0.742404470 0.566438830 C11 C 0.618322980 0.662941720 0.524353530 C12 C 0.450731760 0.692360100 0.674826890 C13 C 1.234493450 0.955852370 0.485660720 C14 C 0.409313120 0.783115190 0.754725680 C15 C 0.999071870 0.949101040 0.574048840 C16 C 0.460128510 0.740705140 0.577738050 C17 C 0.438206150 0.561126160 0.406850010 C18 C 1.081816860 0.767826860 0.414446620 C19 C 0.850041850 0.761869320 0.501950180 C20 C 1.275845110 0.865261600 0.405899220 C21 C 1.716754470 0.967428520 0.303026390 C22 C 1.671456430 1.066665970 0.390398180 C23 C 0.114176590 0.566512280 0.371942900 C24 C 0.159443500 0.467269420 0.284587740 C25 C -0.068083010 0.656709610 1.075671300 C26 C -0.113393140 0.755942710 1.163039010 N1 N 0.002462830 0.802113520 1.093103990 N2 N 0.082554630 0.626627250 0.938609460 N3 N 1.432833110 1.051119710 0.473892310 N4 N 1.512938080 0.875630590 0.319378530 N5 N 0.184747950 0.650275950 0.459121620 N6 N 0.264849180 0.474794450 0.304627350 O1 O 1.833835500 1.151974920 0.385882110 O2 O 1.916865290 0.970066140 0.225738180 O3 O 0.023255700 0.570462180 0.364401650 O4 O 0.106208750 0.388532840 0.204280660 O5 O -0.158417790 0.608767670 1.124069820 O6 O -0.241497320 0.790669230 1.284226630 H1 H 0.509650480 0.901038600 0.733969940 H2 H 0.228364090 0.890771070 0.955995690 H3 H 0.375099980 0.569238530 0.672927720 H4 H 0.322685080 0.812125230 0.627702130 H5 H 0.650467030 0.592498420 0.462336030 H6 H 0.969021540 1.019703910 0.635350520 H7 H 0.469437450 0.490595880 0.344634810 H8 H 1.115787830 0.698174670 0.352258520 H9 H 0.153783610 0.715114680 0.516024830 H10 H 0.293575460 0.408793950 0.246358230 H11 H 1.545621310 0.810897950 0.261147590 H12 H 1.405796020 1.117221230 0.530846310 H13 H -0.029124710 0.867419450 1.152017390 H14 H 0.110704710 0.561104570 0.882338240 #END data_TH5_00255 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.3741 _cell_length_b 14.9011 _cell_length_c 12.2845 _cell_angle_alpha 90.0 _cell_angle_beta 107.5523 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.170157850 0.012269750 0.263203400 C2 C 0.244273300 -0.261436310 0.243773250 C3 C 0.236047580 0.098969300 0.452352170 C4 C 0.306873190 0.131529670 0.530826740 C5 C 0.264901040 -0.102002460 0.239655350 C6 C 0.381734240 0.116848280 0.512615250 C7 C 0.169411580 -0.246755930 0.261980510 C8 C 0.385848200 0.069588890 0.415912280 C9 C 0.175239820 0.053020340 0.151381380 C10 C 0.142308040 -0.159009200 0.269029280 C11 C 0.308704290 -0.014902600 0.229498690 C12 C 0.315651060 0.037682580 0.338895630 C13 C 0.129699040 0.133251760 -0.026472960 C14 C 0.240654530 0.052392100 0.357138860 C15 C 0.115228360 0.100138970 0.072316530 C16 C 0.189904900 -0.087295310 0.257898290 C17 C 0.292112420 -0.188386160 0.232592370 C18 C 0.265023290 0.070753400 0.035867160 C19 C 0.250235150 0.038309780 0.133134240 C20 C 0.204557520 0.118565410 -0.044689100 C21 C 0.161122640 0.200586620 -0.228860560 C22 C 0.079117360 0.216672080 -0.208907520 C23 C 0.144636960 -0.410411000 0.267051880 C24 C 0.226649550 -0.426493110 0.247116790 C25 C 0.453496910 0.197711030 0.690814630 C26 C 0.371489990 0.213787650 0.710769180 N1 N 0.305617340 0.178867440 0.628175680 N2 N 0.450633620 0.150426490 0.592899270 N3 N 0.071304420 0.181159720 -0.108859200 N4 N 0.216315660 0.152706940 -0.144148510 N5 N 0.123822440 -0.321398270 0.272609560 N6 N 0.268836180 -0.349836190 0.237329620 O1 O 0.025546120 0.257527030 -0.276288130 O2 O 0.175875550 0.228054210 -0.312853860 O3 O 0.101714750 -0.471576220 0.277077070 O4 O 0.252058780 -0.501056410 0.240547620 O5 O 0.515817160 0.224670600 0.756458800 O6 O 0.365488020 0.254133250 0.793044290 H1 H 0.111947240 0.023683500 0.277362560 H2 H 0.178401440 0.110701050 0.467247380 H3 H 0.444103530 0.058587060 0.402616290 H4 H 0.084263120 -0.148379580 0.283146590 H5 H 0.366913710 -0.026323470 0.215338840 H6 H 0.057069630 0.111877230 0.085599120 H7 H 0.349967510 -0.200485330 0.218511620 H8 H 0.322761700 0.059752630 0.020946550 H9 H 0.069624370 -0.311852040 0.285779610 H10 H 0.322761800 -0.361491500 0.224212260 H11 H 0.270072550 0.142637200 -0.158479320 H12 H 0.016942190 0.192291190 -0.096887480 H13 H 0.251997600 0.189982100 0.642487160 H14 H 0.505132360 0.140347070 0.580903020 #END data_TH5_00256 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.2706 _cell_length_b 14.6065 _cell_length_c 17.8849 _cell_angle_alpha 90.0 _cell_angle_beta 65.9989 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.718958600 0.241897260 0.499098200 C2 C 1.054364400 0.128325600 0.477255500 C3 C 0.697313640 0.419297380 0.506934890 C4 C 0.738617350 0.504047590 0.469382350 C5 C 0.929152010 0.203353860 0.421780940 C6 C 0.834563200 0.507801840 0.392429850 C7 C 0.958419080 0.124568020 0.554206860 C8 C 0.889307840 0.426810200 0.352950690 C9 C 0.694153650 0.191185750 0.432890220 C10 C 0.847215050 0.160519620 0.564787980 C11 C 0.896528160 0.248844430 0.356681170 C12 C 0.847981160 0.343456150 0.390451470 C13 C 0.582301900 0.101816340 0.375518630 C14 C 0.751860300 0.339695050 0.467542330 C15 C 0.590722770 0.145004430 0.442928070 C16 C 0.833033830 0.199591610 0.498871790 C17 C 1.039209950 0.168036950 0.410800860 C18 C 0.782716250 0.152507280 0.288945920 C19 C 0.790274410 0.194943580 0.355798880 C20 C 0.678249880 0.105564680 0.298567450 C21 C 0.567442680 0.013630690 0.235827570 C22 C 0.462337420 0.009521750 0.320124940 C23 C 1.082988630 0.047035710 0.614986510 C24 C 1.188097500 0.051159590 0.530689930 C25 C 0.825426050 0.677390070 0.390736290 C26 C 0.720327140 0.673277640 0.475037790 N1 N 0.686853700 0.586315090 0.506420170 N2 N 0.872714980 0.593588240 0.357353540 N3 N 0.480113060 0.054367080 0.382279530 N4 N 0.665980760 0.061625310 0.233214120 N5 N 0.977524770 0.084449750 0.618590780 N6 N 1.163380730 0.091721300 0.469524280 O1 O 0.370911810 -0.030228770 0.330849690 O2 O 0.563573110 -0.022682620 0.176320830 O3 O 1.092527460 0.013367620 0.673678980 O4 O 1.285209000 0.020937610 0.519154850 O5 O 0.863565120 0.749055790 0.356446570 O6 O 0.670912230 0.741517610 0.510986600 H1 H 0.644355020 0.238975900 0.558934720 H2 H 0.622977620 0.417147500 0.566511830 H3 H 0.963520200 0.430473770 0.293390900 H4 H 0.773520920 0.157268010 0.624612970 H5 H 0.971137090 0.251761790 0.296846960 H6 H 0.515933110 0.141691330 0.502232990 H7 H 1.114058630 0.170596200 0.351486250 H8 H 0.856476130 0.154996380 0.229113750 H9 H 0.909066740 0.081236100 0.674525890 H10 H 1.233495710 0.093941420 0.414321780 H11 H 0.734523750 0.063743400 0.177264310 H12 H 0.410087370 0.051062110 0.437470110 H13 H 0.617491670 0.584694140 0.562008160 H14 H 0.941914710 0.597390090 0.301797770 #END data_TH5_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 28.3585 _cell_length_b 10.9455 _cell_length_c 23.8959 _cell_angle_alpha 90.0 _cell_angle_beta 117.0137 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.184937440 1.133679110 0.342882840 C2 C 0.325163240 0.959113990 0.354549910 C3 C 0.104080160 1.151715330 0.232313120 C4 C 0.066390840 1.091652460 0.178925440 C5 C 0.236737660 0.954159830 0.344133720 C6 C 0.066421980 0.963796950 0.175538530 C7 C 0.325133320 1.086967990 0.357939100 C8 C 0.104143380 0.895871120 0.225534780 C9 C 0.176975020 1.072013350 0.395365810 C10 C 0.280530620 1.148525080 0.354383060 C11 C 0.184995810 0.897054670 0.336614930 C12 C 0.141200530 0.955884840 0.278049630 C13 C 0.163361790 1.059262520 0.487486220 C14 C 0.141168660 1.083971330 0.281443180 C15 C 0.170209420 1.129627130 0.442728160 C16 C 0.236707070 1.082245110 0.347527470 C17 C 0.280591060 0.892677300 0.347602390 C18 C 0.170277470 0.873785500 0.435955840 C19 C 0.177008130 0.943926380 0.391974480 C20 C 0.163396570 0.931407530 0.484102360 C21 C 0.149359990 0.912280740 0.578893850 C22 C 0.149323810 1.052340380 0.582602040 C23 C 0.416284200 1.098057100 0.368848690 C24 C 0.416315220 0.957996680 0.365130090 C25 C -0.010645940 0.965732730 0.069698880 C26 C -0.010677320 1.105794080 0.073407100 N1 N 0.028148550 1.155548210 0.128097240 N2 N 0.028209190 0.907875170 0.121535500 N3 N 0.156385440 1.112712090 0.536171090 N4 N 0.156454880 0.865037550 0.529617310 N5 N 0.370328790 1.149349760 0.364850670 N6 N 0.370388610 0.901679240 0.358290950 O1 O 0.143514340 1.105304270 0.623356590 O2 O 0.143571310 0.848560470 0.616552310 O3 O 0.453911650 1.158459200 0.374843490 O4 O 0.453965800 0.901711460 0.368018980 O5 O -0.042446470 0.910708210 0.024510740 O6 O -0.042500590 1.167460530 0.031305700 H1 H 0.184914670 1.233095870 0.345517450 H2 H 0.103710810 1.250724660 0.234463960 H3 H 0.103823590 0.796933540 0.222440030 H4 H 0.280914170 1.247521050 0.357052470 H5 H 0.185022680 0.797638080 0.333981290 H6 H 0.170119850 1.228542850 0.445771760 H7 H 0.281022690 0.793725760 0.345029630 H8 H 0.170242570 0.774753430 0.433760890 H9 H 0.370893160 1.241709510 0.367369900 H10 H 0.370994160 0.809383410 0.355910320 H11 H 0.156387150 0.772625380 0.527782660 H12 H 0.156274110 1.204956660 0.539228000 H13 H 0.027635460 1.247929110 0.129859480 H14 H 0.027736630 0.815598740 0.118408480 #END data_TH5_00258 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.2468 _cell_length_b 13.8718 _cell_length_c 12.0974 _cell_angle_alpha 90.0 _cell_angle_beta 76.9548 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.724057210 0.317172070 0.091959110 C2 C 0.968109220 0.283468270 0.114744790 C3 C 0.615184670 0.306548910 0.279561280 C4 C 0.584220070 0.343719270 0.388269380 C5 C 0.847444820 0.375526830 0.136017980 C6 C 0.621199860 0.422392480 0.427860450 C7 C 0.931131340 0.204796510 0.075150140 C8 C 0.689184140 0.463975510 0.358786380 C9 C 0.726554390 0.406963820 0.017989740 C10 C 0.851761660 0.211799960 0.066042960 C11 C 0.792497400 0.462773400 0.165230490 C12 C 0.719352760 0.426836520 0.251609620 C13 C 0.704054770 0.503376080 -0.137063130 C14 C 0.682305160 0.348022340 0.211946120 C15 C 0.696906450 0.415420520 -0.078675490 C16 C 0.810399320 0.296712200 0.096354400 C17 C 0.925758490 0.369230000 0.145273090 C18 C 0.770911430 0.572844940 0.000538450 C19 C 0.763603670 0.485778690 0.057649520 C20 C 0.741039240 0.582047360 -0.097477500 C21 C 0.719570120 0.685110670 -0.255439800 C22 C 0.679057770 0.598928590 -0.298806450 C23 C 1.053785320 0.106229060 0.051344910 C24 C 1.094291520 0.192409040 0.094729830 C25 C 0.521840460 0.421620300 0.611476690 C26 C 0.481334290 0.335431890 0.568109450 N1 N 0.516733000 0.304612440 0.459852830 N2 N 0.588368300 0.457011830 0.536547470 N3 N 0.675204340 0.515768480 -0.234902920 N4 N 0.746851680 0.668165480 -0.158221820 N5 N 0.975514180 0.120902740 0.045740140 N6 N 1.047147460 0.273303050 0.122430620 O1 O 0.652591390 0.604034860 -0.382880150 O2 O 0.726842230 0.762020420 -0.303372700 O3 O 1.088289110 0.031184590 0.024209880 O4 O 1.162538770 0.189159650 0.103753290 O5 O 0.496971640 0.455637040 0.704591850 O6 O 0.422723040 0.297635520 0.625098150 H1 H 0.695304690 0.255997290 0.061172390 H2 H 0.586105300 0.245629410 0.249723610 H3 H 0.717359240 0.524855440 0.390247250 H4 H 0.823691850 0.150474170 0.035298100 H5 H 0.821255480 0.523944300 0.196015410 H6 H 0.668172660 0.354963750 -0.110033140 H7 H 0.954941000 0.429708400 0.175821100 H8 H 0.799438900 0.634188160 0.030467360 H9 H 0.949610850 0.063483840 0.017001980 H10 H 1.074647660 0.329505630 0.150886390 H11 H 0.773406580 0.725616820 -0.130660730 H12 H 0.648352660 0.459593640 -0.264521690 H13 H 0.489385470 0.247761790 0.432438060 H14 H 0.614423100 0.513792930 0.566308790 #END data_TH5_00259 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.4907 _cell_length_b 16.7716 _cell_length_c 18.2149 _cell_angle_alpha 90.0 _cell_angle_beta 145.1878 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.450841170 0.676925680 0.747329360 C2 C 0.609667250 0.837713310 1.025559930 C3 C 0.638846520 0.569210140 0.831173490 C4 C 0.730752260 0.503561450 0.911869040 C5 C 0.516563440 0.710379430 0.919933770 C6 C 0.738596530 0.474771950 0.989496240 C7 C 0.601818460 0.866504140 0.947930950 C8 C 0.654547150 0.511602440 0.986512000 C9 C 0.297533660 0.649687240 0.669842470 C10 C 0.550944290 0.816721640 0.855781090 C11 C 0.465358890 0.623645470 0.890995900 C12 C 0.564131870 0.576366230 0.906593710 C13 C 0.029943810 0.624021270 0.481249870 C14 C 0.556271070 0.605206750 0.828824270 C15 C 0.160951660 0.651357920 0.537527820 C16 C 0.508703800 0.739221500 0.842166440 C17 C 0.566647410 0.759109270 1.011122020 C18 C 0.176642690 0.593757520 0.692860420 C19 C 0.305390170 0.620848310 0.747609740 C20 C 0.037784860 0.595236980 0.558876260 C21 C -0.237666330 0.567425630 0.368114490 C22 C -0.246256790 0.598960270 0.283078380 C23 C 0.697389250 0.999111100 1.053156050 C24 C 0.706000700 0.967569240 1.138204950 C25 C 0.918850540 0.368665790 1.078758770 C26 C 0.910266620 0.400207700 0.993728630 N1 N 0.816292280 0.465102290 0.917928060 N2 N 0.831490400 0.409333700 1.068304340 N3 N -0.110542730 0.624399950 0.348419790 N4 N -0.095354070 0.568643300 0.498794460 N5 N 0.645746920 0.945083390 0.965597080 N6 N 0.660938470 0.889314120 1.115966880 O1 O -0.363731050 0.601182630 0.167356940 O2 O -0.347978390 0.543363200 0.323236270 O3 O 0.733401180 1.066440940 1.062695540 O4 O 0.749204580 1.008617310 1.218611630 O5 O 0.996734320 0.312295240 1.149534650 O6 O 0.981010820 0.370120990 0.993672500 H1 H 0.444740860 0.699313600 0.686968770 H2 H 0.633573510 0.591026930 0.771460690 H3 H 0.661425800 0.488849110 1.046987920 H4 H 0.545302400 0.839594690 0.796177510 H5 H 0.471462260 0.601263430 0.951360520 H6 H 0.153649870 0.673522120 0.476567860 H7 H 0.573145930 0.737409790 1.071698860 H8 H 0.181480600 0.571358460 0.752083680 H9 H 0.640688550 0.966717780 0.910233690 H10 H 0.667226480 0.869364040 1.172727150 H11 H -0.091464550 0.547683560 0.553600010 H12 H -0.117980480 0.645021730 0.291113390 H13 H 0.811802040 0.485226090 0.862435680 H14 H 0.838316990 0.387871340 1.124915370 #END data_TH5_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 27.8355 _cell_length_b 27.8355 _cell_length_c 15.5786 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.395513960 0.027002870 0.270888580 C2 C 0.339423190 -0.057933940 0.062813650 C3 C 0.400627840 -0.013293200 0.421372470 C4 C 0.419308660 -0.050534700 0.471853070 C5 C 0.402195620 -0.035354020 0.160964010 C6 C 0.449747430 -0.084970720 0.435067600 C7 C 0.308984950 -0.023497220 0.099596170 C8 C 0.461535980 -0.082202080 0.347762760 C9 C 0.441155080 0.048845660 0.232752370 C10 C 0.325386850 0.005140200 0.167516580 C11 C 0.451847120 -0.036728540 0.202808090 C12 C 0.442938900 -0.045329010 0.298405770 C13 C 0.497076470 0.111101450 0.194226150 C14 C 0.412445900 -0.010830190 0.335258160 C15 C 0.453657940 0.096929380 0.232049150 C16 C 0.371702060 -0.000855810 0.197814560 C17 C 0.386296870 -0.063770160 0.093909990 C18 C 0.514564570 0.028023440 0.158431870 C19 C 0.471648300 0.014347750 0.195897350 C20 C 0.527513780 0.076666310 0.157435330 C21 C 0.586582540 0.139224900 0.116011040 C22 C 0.553238950 0.176947320 0.156311070 C23 C 0.242858970 -0.045153180 0.000132990 C24 C 0.276201850 -0.082880860 -0.040156200 C25 C 0.458234300 -0.127517190 0.574139380 C26 C 0.424886680 -0.089796000 0.614434800 N1 N 0.408536410 -0.054685790 0.558940720 N2 N 0.467499710 -0.121393600 0.487682500 N3 N 0.511390850 0.159081870 0.191785470 N4 N 0.570351600 0.092375890 0.120513180 N5 N 0.262642750 -0.018922030 0.066632930 N6 N 0.321606980 -0.085627580 -0.004624740 O1 O 0.563139650 0.219171430 0.156714810 O2 O 0.624265820 0.150021120 0.082854280 O3 O 0.202267230 -0.039053810 -0.024885590 O4 O 0.263387160 -0.108217490 -0.098733520 O5 O 0.475019390 -0.160127850 0.615497640 O6 O 0.413884650 -0.090982520 0.689362690 H1 H 0.371845040 0.053779500 0.299489810 H2 H 0.377097730 0.013182190 0.450477770 H3 H 0.485129500 -0.109042550 0.319916090 H4 H 0.301534550 0.031692790 0.195540010 H5 H 0.475513360 -0.063505930 0.174202030 H6 H 0.430353400 0.123872740 0.260352090 H7 H 0.409571060 -0.090530820 0.064981030 H8 H 0.538383290 0.001653570 0.129773370 H9 H 0.240247740 0.005797880 0.092542690 H10 H 0.343172240 -0.110646120 -0.031834000 H11 H 0.592703100 0.067921760 0.093693810 H12 H 0.489779770 0.184361860 0.218092490 H13 H 0.386595070 -0.030085680 0.586407310 H14 H 0.489524480 -0.146525160 0.462024560 #END data_TH5_00261 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 13.2098 _cell_length_b 17.347 _cell_length_c 15.1956 _cell_angle_alpha 90.0 _cell_angle_beta 126.9055 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.280193340 0.832299930 0.359271510 C2 C 0.093081330 0.616478880 0.210104620 C3 C 0.215619460 0.906695740 0.467372400 C4 C 0.206499930 0.906800170 0.554606510 C5 C 0.246411850 0.694493320 0.366082290 C6 C 0.245742460 0.842217880 0.623369380 C7 C 0.053841430 0.681059490 0.141340940 C8 C 0.294141740 0.777462930 0.604967990 C9 C 0.419957700 0.812929060 0.418387670 C10 C 0.111494070 0.752752390 0.185539940 C11 C 0.352819340 0.712775670 0.486530930 C12 C 0.302808400 0.777843830 0.518680660 C13 C 0.630296700 0.826598490 0.469559980 C14 C 0.263497310 0.842543480 0.449794880 C15 C 0.504612220 0.852001650 0.409373230 C16 C 0.207099130 0.759191210 0.297194980 C17 C 0.190018440 0.623520170 0.323141820 C18 C 0.583135890 0.722766210 0.546960230 C19 C 0.459270860 0.748228220 0.487272030 C20 C 0.669537890 0.762013350 0.538316830 C21 C 0.888187400 0.773085990 0.594291110 C22 C 0.845199200 0.843834590 0.518967860 C23 C -0.106026730 0.603662150 -0.022660880 C24 C -0.063048450 0.532917090 0.052669600 C25 C 0.188791600 0.905420960 0.734604710 C26 C 0.145793500 0.976165980 0.659272080 N1 N 0.158940160 0.969940160 0.575933860 N2 N 0.234955860 0.844835340 0.709135890 N3 N 0.719429810 0.863880020 0.463473190 N4 N 0.795444450 0.738766990 0.596662330 N5 N -0.042921270 0.671403270 0.029405410 N6 N 0.033099080 0.546300630 0.162607970 O1 O 0.916803150 0.879147990 0.509346180 O2 O 0.995609970 0.749466580 0.647436470 O3 O -0.189157200 0.599898770 -0.120406030 O4 O -0.110382880 0.470216290 0.017686910 O5 O 0.182380570 0.903312510 0.810542260 O6 O 0.103547030 1.032994830 0.672440270 H1 H 0.249678700 0.882516020 0.305801160 H2 H 0.184982910 0.956986200 0.414626990 H3 H 0.324254360 0.727765180 0.658678980 H4 H 0.080408650 0.802385950 0.131591320 H5 H 0.383327810 0.662555970 0.539994170 H6 H 0.475203370 0.902060870 0.356383090 H7 H 0.219691960 0.573166830 0.375653310 H8 H 0.614480270 0.672832630 0.600419540 H9 H -0.072268180 0.717521960 -0.021283780 H10 H 0.060419470 0.499149010 0.211234540 H11 H 0.825177630 0.692221130 0.646656980 H12 H 0.692483820 0.910606600 0.414153900 H13 H 0.130205870 1.016998780 0.526962170 H14 H 0.262911410 0.798624220 0.759484390 #END data_TH5_00262 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 34.9817 _cell_length_b 14.5111 _cell_length_c 11.9677 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.891616580 0.024517390 0.756609870 C2 C 0.781889170 0.157143580 0.782665690 C3 C 0.950892760 0.114654940 0.829630050 C4 C 0.969103730 0.157543870 0.920022650 C5 C 0.835254830 0.074901880 0.860908000 C6 C 0.951492050 0.159104190 1.025219790 C7 C 0.799499750 0.155580850 0.677468330 C8 C 0.915650570 0.117779820 1.040133420 C9 C 0.884005500 -0.071840260 0.803182250 C10 C 0.835231930 0.113331260 0.664217440 C11 C 0.859021850 0.027405430 0.951299430 C12 C 0.897877100 0.075603290 0.950468860 C13 C 0.883750080 -0.237582960 0.806546630 C14 C 0.915520980 0.074038540 0.845082110 C15 C 0.892686480 -0.154788860 0.752246620 C16 C 0.852897750 0.073338180 0.755521160 C17 C 0.799991070 0.116456730 0.874726430 C18 C 0.857441300 -0.151668290 0.962742740 C19 C 0.866360650 -0.070277740 0.908567940 C20 C 0.866136060 -0.236023490 0.911739780 C21 C 0.865052500 -0.406791610 0.920136690 C22 C 0.884346660 -0.408499920 0.804900290 C23 C 0.745311500 0.240263280 0.591888560 C24 C 0.726021090 0.241982720 0.707131860 C25 C 1.005894610 0.245277070 1.107382010 C26 C 1.025186100 0.243574150 0.992140290 N1 N 1.004757260 0.199514350 0.908993650 N2 N 0.970640960 0.202538640 1.112774370 N3 N 0.891881190 -0.323052530 0.758927410 N4 N 0.857758790 -0.320031420 0.962700600 N5 N 0.780459010 0.196897900 0.588222150 N6 N 0.746343400 0.199918020 0.792001080 O1 O 0.892281870 -0.479756400 0.758290370 O2 O 0.856919810 -0.476624350 0.969539580 O3 O 0.730622910 0.274534150 0.510615980 O4 O 0.695263460 0.277695890 0.721874690 O5 O 1.020664100 0.281560510 1.187233290 O6 O 1.056026310 0.278447090 0.975976650 H1 H 0.905309980 0.023304050 0.674810210 H2 H 0.964773310 0.113828840 0.748541730 H3 H 0.902263880 0.119374090 1.121911420 H4 H 0.848619160 0.112503260 0.582423530 H5 H 0.845325940 0.028621810 1.033095410 H6 H 0.906320570 -0.156759080 0.670830520 H7 H 0.786111640 0.118041870 0.955799910 H8 H 0.843804450 -0.151223890 1.044188140 H9 H 0.792822250 0.196309870 0.511737160 H10 H 0.733273820 0.201592800 0.867452030 H11 H 0.845039210 -0.320004090 1.038688270 H12 H 0.904596660 -0.325277150 0.682981810 H13 H 1.017827850 0.198953390 0.833519660 H14 H 0.958278090 0.204222400 1.189236180 #END data_TH5_00263 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 27.9076 _cell_length_b 10.8232 _cell_length_c 17.1086 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.843266580 0.560214010 0.853517170 C2 C 0.821968280 0.736963310 0.630777360 C3 C 0.840280110 0.319932720 0.857261380 C4 C 0.859471140 0.207875550 0.830752960 C5 C 0.869998290 0.625474630 0.723809740 C6 C 0.897914330 0.207892520 0.778015790 C7 C 0.783525770 0.736950830 0.683514580 C8 C 0.917205650 0.319966340 0.751730110 C9 C 0.887732090 0.625080640 0.885737750 C10 C 0.788483920 0.680725120 0.756845120 C11 C 0.914413770 0.560246670 0.755914930 C12 C 0.898047170 0.430140390 0.778186440 C13 C 0.935849740 0.735907650 0.978968520 C14 C 0.859535120 0.430123340 0.831020170 C15 C 0.892363360 0.680013270 0.958329990 C16 C 0.831485970 0.625459310 0.776641690 C17 C 0.865411220 0.680752630 0.651313640 C18 C 0.969287690 0.680060310 0.852799390 C19 C 0.926244450 0.625102080 0.832904350 C20 C 0.974291890 0.735932770 0.926229960 C21 C 1.025690670 0.850157440 1.019863930 C22 C 0.983578370 0.850133820 1.077635660 C23 C 0.732221380 0.851895340 0.590093100 C24 C 0.774332780 0.851899110 0.532317870 C25 C 0.899638040 -0.021194940 0.775254050 C26 C 0.857522480 -0.021213290 0.833020810 N1 N 0.841403970 0.094239900 0.855345000 N2 N 0.915873020 0.094272010 0.753184940 N3 N 0.942419790 0.792557440 1.051370360 N4 N 1.016887400 0.792610130 0.949206450 N5 N 0.740974160 0.793945370 0.660635830 N6 N 0.815443680 0.793979240 0.558479550 O1 O 0.986501890 0.897294240 1.141402290 O2 O 1.063700770 0.897317980 1.035505700 O3 O 0.694254730 0.899369460 0.574549650 O4 O 0.771448470 0.899362710 0.468636810 O5 O 0.917127330 -0.115780880 0.751072010 O6 O 0.839920500 -0.115814500 0.856960250 H1 H 0.813373840 0.560203810 0.894523330 H2 H 0.810521600 0.318896630 0.898086440 H3 H 0.946963640 0.318955410 0.710903730 H4 H 0.758503390 0.681225380 0.797239780 H5 H 0.944304470 0.560262690 0.714904860 H6 H 0.862826240 0.680504070 0.999584890 H7 H 0.894949600 0.681281070 0.610061390 H8 H 0.999267210 0.680591480 0.812402720 H9 H 0.712896560 0.794678960 0.698104810 H10 H 0.842886640 0.794721850 0.519779770 H11 H 1.044967320 0.793357700 0.911742000 H12 H 0.914976910 0.793281990 1.090070550 H13 H 0.813637560 0.092754520 0.893417440 H14 H 0.943632250 0.092809420 0.715098180 #END data_TH5_00264 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.4893 _cell_length_b 19.4415 _cell_length_c 12.1099 _cell_angle_alpha 90.0 _cell_angle_beta 53.4576 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.298549540 0.563302320 0.497046030 C2 C 0.027163440 0.638637050 0.870760870 C3 C 0.341118490 0.433505790 0.487105140 C4 C 0.311617710 0.365032520 0.494803940 C5 C 0.115423560 0.577772920 0.655729580 C6 C 0.219478950 0.350213470 0.517792890 C7 C 0.119301040 0.653458410 0.847771020 C8 C 0.156743420 0.403852020 0.533111290 C9 C 0.291851300 0.592285330 0.385365700 C10 C 0.209965550 0.630192480 0.727829020 C11 C 0.128026010 0.535877100 0.539593520 C12 C 0.186438230 0.471285920 0.525375090 C13 C 0.347128650 0.652544080 0.177943720 C14 C 0.278744480 0.486131740 0.502341800 C15 C 0.365331050 0.629568230 0.271037100 C16 C 0.207727680 0.592619540 0.632699440 C17 C 0.025589760 0.600534960 0.773832650 C18 C 0.180955710 0.599922120 0.317044480 C19 C 0.199544530 0.577441870 0.408398200 C20 C 0.254987860 0.637729540 0.200936600 C21 C 0.307657900 0.699141660 -0.011798320 C22 C 0.408592770 0.715372480 -0.036983390 C23 C 0.032637650 0.716903110 1.068331840 C24 C -0.068297640 0.700661280 1.093522770 C25 C 0.249037910 0.224693500 0.511140320 C26 C 0.349968700 0.240927360 0.485967750 N1 N 0.371635360 0.310069230 0.480182710 N2 N 0.193149530 0.281362300 0.524717850 N3 N 0.418607380 0.690300620 0.061111860 N4 N 0.240115080 0.661604780 0.105655640 N5 N 0.117305830 0.691514090 0.946949610 N6 N -0.061176220 0.662808460 0.991478400 O1 O 0.474200210 0.747786490 -0.135767470 O2 O 0.289182860 0.718023030 -0.089612810 O3 O 0.037084160 0.749581160 1.149355470 O4 O -0.147943720 0.719800380 1.195541120 O5 O 0.221001190 0.166394170 0.518465390 O6 O 0.406016450 0.196153100 0.472334660 H1 H 0.370192960 0.574826830 0.479172360 H2 H 0.412596780 0.444419970 0.469270060 H3 H 0.085569210 0.391822570 0.550875170 H4 H 0.280883180 0.641944210 0.711025350 H5 H 0.056378700 0.524355760 0.557476310 H6 H 0.436913070 0.641313830 0.252283090 H7 H -0.046142090 0.589344690 0.792617670 H8 H 0.109882720 0.588732330 0.333889950 H9 H 0.183257550 0.702622440 0.931767750 H10 H -0.128296390 0.652505810 1.009503950 H11 H 0.173946010 0.651303390 0.120880780 H12 H 0.485509250 0.701402600 0.043138600 H13 H 0.438382910 0.319967950 0.463552510 H14 H 0.126830340 0.269857500 0.541273620 #END data_TH5_00265 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 12.4276 _cell_length_b 20.4097 _cell_length_c 24.4211 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.757678350 0.996598810 0.819845590 C2 C 0.648645090 1.129497130 0.944999800 C3 C 0.963246660 0.973105180 0.814389300 C4 C 1.055650920 0.949395980 0.840626850 C5 C 0.711594580 1.024225730 0.914417110 C6 C 1.049161630 0.925567220 0.894362020 C7 C 0.655130290 1.153325570 0.891265020 C8 C 0.950262240 0.925424630 0.921916320 C9 C 0.680716310 0.938566470 0.825491110 C10 C 0.690123600 1.112182820 0.848923300 C11 C 0.745667650 0.952499210 0.919294420 C12 C 0.859460330 0.948916910 0.895717070 C13 C 0.553919450 0.856693680 0.796221640 C14 C 0.865960970 0.972787500 0.841884380 C15 C 0.621102460 0.909892170 0.784109620 C16 C 0.718094110 1.048097530 0.860585370 C17 C 0.677143750 1.064499650 0.956451390 C18 C 0.608106940 0.862214170 0.891635630 C19 C 0.674211760 0.914695830 0.879323800 C20 C 0.547423810 0.832867560 0.849957120 C21 C 0.416432110 0.747356270 0.822300970 C22 C 0.423544860 0.773458290 0.763436430 C23 C 0.590523430 1.262948880 0.920272270 C24 C 0.583428490 1.236847210 0.979138310 C25 C 1.244392610 0.900358920 0.895586380 C26 C 1.251502850 0.926467310 0.836723080 N1 N 1.155678890 0.948619790 0.814782650 N2 N 1.143109310 0.902461310 0.918875200 N3 N 0.492139710 0.826010380 0.756053330 N4 N 0.479553690 0.779857270 0.860147550 N5 N 0.625982370 1.218302310 0.881747800 N6 N 0.613410540 1.172141920 0.985838320 O1 O 0.372542610 0.749492910 0.726437890 O2 O 0.359519120 0.701637990 0.834341000 O3 O 0.566661360 1.318614670 0.908786240 O4 O 0.553668290 1.270769060 1.016696200 O5 O 1.322177990 0.879560990 0.919559080 O6 O 1.335214150 0.927427500 0.811656540 H1 H 0.762721940 1.015128480 0.778062920 H2 H 0.969142500 0.991441630 0.772786000 H3 H 0.946113370 0.906872230 0.963507370 H4 H 0.694857380 1.131114310 0.807467960 H5 H 0.740620440 0.933974100 0.961078380 H6 H 0.625547070 0.927959420 0.742377440 H7 H 0.671828650 1.046537970 0.998188990 H8 H 0.602493820 0.843394080 0.933098060 H9 H 0.630244340 1.236205230 0.843146220 H10 H 0.608314420 1.155630950 1.024844960 H11 H 0.474026400 0.762106940 0.898756900 H12 H 0.495983930 0.842676710 0.717055620 H13 H 1.161625560 0.965681630 0.775973160 H14 H 1.139682750 0.885100920 0.957671040 #END data_TH5_00266 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.136 _cell_length_b 15.5706 _cell_length_c 14.3265 _cell_angle_alpha 66.1789 _cell_angle_beta 76.7715 _cell_angle_gamma 124.8685 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.074929990 0.285485640 0.081073080 C2 C 0.003605810 -0.049945510 0.172297050 C3 C -0.139316530 0.273312010 0.058412940 C4 C -0.308394750 0.198594890 0.116471230 C5 C -0.067620840 0.045635820 0.230083270 C6 C -0.437510650 0.069708700 0.244621580 C7 C 0.132724810 0.078940420 0.044148600 C8 C -0.397684070 0.015402960 0.314846110 C9 C 0.099778170 0.298635770 0.176282450 C10 C 0.161495430 0.191706390 0.009083100 C11 C -0.164026190 0.046953080 0.318242920 C12 C -0.230478580 0.089829250 0.256799590 C13 C 0.235756820 0.414437800 0.246120390 C14 C -0.101128900 0.218949800 0.128418410 C15 C 0.231754200 0.420496670 0.146823000 C16 C 0.061728740 0.174753820 0.101702610 C17 C -0.096881030 -0.066205400 0.265520470 C18 C -0.026598010 0.162591220 0.403253460 C19 C -0.029567540 0.169515830 0.304664440 C20 C 0.106648560 0.285551130 0.374269430 C21 C 0.240757030 0.398886150 0.452255000 C22 C 0.382192840 0.540075100 0.311872670 C23 C 0.212212200 -0.013541430 -0.021408410 C24 C 0.070755160 -0.154737060 0.118972690 C25 C -0.657204770 0.042674850 0.238291460 C26 C -0.515764600 0.183859350 0.097904250 N1 N -0.353805810 0.248632040 0.050252110 N2 N -0.603921700 -0.001039060 0.298495720 N3 N 0.365834000 0.534095710 0.221719460 N4 N 0.115734980 0.284421510 0.469962930 N5 N 0.229581230 0.090403790 -0.045382780 N6 N -0.020529250 -0.159261330 0.202859860 O1 O 0.499033050 0.648225280 0.283072060 O2 O 0.239749930 0.389415120 0.540410020 O3 O 0.301428350 0.004553860 -0.104426290 O4 O 0.042105650 -0.254280890 0.152907000 O5 O -0.804300390 -0.024780310 0.291621280 O6 O -0.545023240 0.234023310 0.034267950 H1 H 0.175329370 0.385703260 -0.018573350 H2 H -0.040319980 0.372992550 -0.040843110 H3 H -0.498588330 -0.084463190 0.413991550 H4 H 0.261771910 0.291036240 -0.090384910 H5 H -0.264421530 -0.053268450 0.417886990 H6 H 0.332324830 0.520802870 0.047942450 H7 H -0.196501010 -0.166416850 0.364457350 H8 H -0.125914340 0.063351760 0.502775620 H9 H 0.323298360 0.182845840 -0.138303810 H10 H -0.113304230 -0.252968620 0.295018420 H11 H 0.023399330 0.192117710 0.562966680 H12 H 0.459976180 0.627935480 0.129639700 H13 H -0.261943570 0.341560060 -0.042375440 H14 H -0.698535650 -0.094248490 0.390955480 #END data_TH5_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 10.0988 _cell_length_b 14.1651 _cell_length_c 26.0333 _cell_angle_alpha 90.0 _cell_angle_beta 134.3689 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.606918240 0.258877440 0.298079980 C2 C 0.754519500 0.154529050 0.487949440 C3 C 0.699830610 0.431605130 0.300950800 C4 C 0.842119680 0.497959160 0.333487560 C5 C 0.827709660 0.196484090 0.420599980 C6 C 1.026889590 0.471427630 0.391724600 C7 C 0.569749580 0.181056900 0.429712420 C8 C 1.069562930 0.378515390 0.417487070 C9 C 0.670255570 0.179729560 0.279418930 C10 C 0.514085830 0.215505080 0.366576550 C11 C 0.948874520 0.209774430 0.405860730 C12 C 0.928277050 0.313476600 0.385061770 C13 C 0.644630440 0.063717440 0.205367100 C14 C 0.743173470 0.340055630 0.326718550 C15 C 0.565157320 0.135484240 0.213584810 C16 C 0.642606850 0.223062130 0.362258220 C17 C 0.883826450 0.162418410 0.483113690 C18 C 0.934879170 0.082385810 0.330119750 C19 C 0.855357710 0.153147170 0.337761830 C20 C 0.829395390 0.037180930 0.263604850 C21 C 0.811635840 -0.083634220 0.189998390 C22 C 0.609231710 -0.054566920 0.126202130 C23 C 0.485649440 0.139031990 0.496403830 C24 C 0.688064180 0.109979530 0.560203550 C25 C 1.137523620 0.632956880 0.401441240 C26 C 0.935113790 0.662022930 0.337648430 N1 N 0.806043200 0.591136570 0.309638480 N2 N 1.163967280 0.539742460 0.422452250 N3 N 0.544867890 0.016851410 0.140191450 N4 N 0.902783550 -0.034556180 0.253007700 N5 N 0.445838410 0.172024820 0.436885700 N6 N 0.803758280 0.120628990 0.549696150 O1 O 0.513942870 -0.091826130 0.068087000 O2 O 0.884980810 -0.145097670 0.185028930 O3 O 0.370241570 0.133247660 0.498509440 O4 O 0.741298730 0.080001910 0.615465520 O5 O 1.263877760 0.688076200 0.430892810 O6 O 0.892831080 0.741360710 0.313956480 H1 H 0.463244900 0.279505760 0.252797030 H2 H 0.557254400 0.452869450 0.255898640 H3 H 1.213049130 0.358705410 0.462600560 H4 H 0.370717970 0.235850290 0.321805980 H5 H 1.092544290 0.189143520 0.451146490 H6 H 0.422010060 0.155492440 0.168161190 H7 H 1.026520970 0.141685310 0.528505230 H8 H 1.077788100 0.061308810 0.374861480 H9 H 0.311924320 0.190899720 0.395275410 H10 H 0.936705900 0.101197580 0.592197640 H11 H 1.036040370 -0.054484890 0.294570920 H12 H 0.411267790 0.035240730 0.097646400 H13 H 0.673267620 0.611346280 0.267635270 H14 H 1.298050240 0.521632100 0.464553210 #END data_TH5_00268 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.7529 _cell_length_b 19.6312 _cell_length_c 23.1886 _cell_angle_alpha 90.0 _cell_angle_beta 118.1327 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.203718180 0.212095580 0.139414040 C2 C -0.087508890 0.201012930 0.108917580 C3 C 0.341139190 0.216527990 0.259633730 C4 C 0.387627280 0.184794980 0.320937630 C5 C 0.066628180 0.151199060 0.136952670 C6 C 0.354775350 0.121674370 0.330704450 C7 C -0.054659260 0.264132630 0.099148420 C8 C 0.275399380 0.090221880 0.279178310 C9 C 0.206936750 0.156345600 0.094463840 C10 C 0.039520390 0.270638280 0.108392130 C11 C 0.142917230 0.095277440 0.157489240 C12 C 0.229936580 0.121896910 0.218832030 C13 C 0.236206980 0.106822300 0.010589550 C14 C 0.262849140 0.185130970 0.209047200 C15 C 0.237877540 0.163357580 0.047999440 C16 C 0.099538190 0.214433160 0.127167450 C17 C -0.026215640 0.144329670 0.127939680 C18 C 0.172130390 0.037053300 0.067537220 C19 C 0.174022100 0.093111180 0.104246340 C20 C 0.203349000 0.043702890 0.020352740 C21 C 0.231992420 -0.010299810 -0.065639370 C22 C 0.267983660 0.058845400 -0.076336140 C23 C -0.212011070 0.318430690 0.069778850 C24 C -0.247994300 0.249286070 0.080486580 C25 C 0.481838600 0.118383810 0.446501310 C26 C 0.517821780 0.187532650 0.435803450 N1 N 0.466824050 0.214232220 0.373564450 N2 N 0.403184840 0.091959730 0.392484830 N3 N 0.266583510 0.111108110 -0.036871480 N4 N 0.202929090 -0.011163070 -0.017960350 N5 N -0.118088170 0.319147740 0.080242320 N6 N -0.181725110 0.196875260 0.099160810 O1 O 0.295447010 0.066593630 -0.116494430 O2 O 0.229487300 -0.060159530 -0.096877820 O3 O -0.262645550 0.368408090 0.053375980 O4 O -0.328603150 0.241659050 0.073012530 O5 O 0.519945790 0.089472970 0.498584450 O6 O 0.585901790 0.216235620 0.478975660 H1 H 0.229260450 0.261176790 0.131818350 H2 H 0.367146420 0.265387670 0.252587560 H3 H 0.250542390 0.041359260 0.287254780 H4 H 0.064240500 0.319729860 0.100702770 H5 H 0.117367830 0.046198330 0.165083170 H6 H 0.263448100 0.211991260 0.040055480 H7 H -0.052356970 0.095696460 0.135370070 H8 H 0.146828120 -0.012035510 0.074708240 H9 H -0.095387740 0.365057270 0.072999310 H10 H -0.206465220 0.151623680 0.106032220 H11 H 0.179399890 -0.057072490 -0.011463920 H12 H 0.290498680 0.156362150 -0.044481160 H13 H 0.491365630 0.259816610 0.367255890 H14 H 0.380287530 0.046377700 0.400280850 #END data_TH5_00269 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x,1/2+z 3 -x,-y,+z 4 +y,-x,1/2+z _cell_length_a 19.9813 _cell_length_b 19.9813 _cell_length_c 10.8437 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.617923330 0.206771090 0.436894130 C2 C 0.781718520 0.304727830 0.621156120 C3 C 0.619919130 0.076634070 0.427179260 C4 C 0.620861400 0.015939000 0.491883980 C5 C 0.678405760 0.242931440 0.621271470 C6 C 0.620861610 0.015939310 0.621158190 C7 C 0.781717640 0.304729940 0.491883210 C8 C 0.619921670 0.076634550 0.685862580 C9 C 0.556365950 0.241072030 0.491764690 C10 C 0.729624450 0.273569500 0.427175550 C11 C 0.617924410 0.206772370 0.676144230 C12 C 0.618998110 0.136309750 0.621274630 C13 C 0.451211620 0.299683140 0.491879260 C14 C 0.618996520 0.136309390 0.491766740 C15 C 0.504233960 0.270127550 0.427176960 C16 C 0.678405570 0.242932040 0.491764870 C17 C 0.729625590 0.273566660 0.685862550 C18 C 0.504237030 0.270135310 0.685857240 C19 C 0.556367010 0.241074770 0.621272860 C20 C 0.451213630 0.299687880 0.621152820 C21 C 0.342820870 0.360095240 0.627321150 C22 C 0.342819870 0.360092140 0.485707480 C23 C 0.888203210 0.368441850 0.485713990 C24 C 0.888207440 0.368434230 0.627329410 C25 C 0.622804350 -0.108135620 0.627328910 C26 C 0.622809520 -0.108135770 0.485713860 N1 N 0.621822210 -0.045602310 0.431310450 N2 N 0.621823860 -0.045602090 0.681731860 N3 N 0.397449090 0.329646490 0.431303850 N4 N 0.397454390 0.329657900 0.681726380 N5 N 0.834538510 0.336325340 0.431311240 N6 N 0.834537240 0.336326470 0.681729800 O1 O 0.298062960 0.385036940 0.426717420 O2 O 0.298059230 0.385031930 0.686310110 O3 O 0.932166320 0.394759640 0.426722750 O4 O 0.932178090 0.394738310 0.686321810 O5 O 0.623623600 -0.159367500 0.686321580 O6 O 0.623640010 -0.159367640 0.426721680 H1 H 0.617924020 0.206772480 0.336374190 H2 H 0.619925370 0.076079760 0.327107410 H3 H 0.619931820 0.076080180 0.785934440 H4 H 0.730100980 0.273853830 0.327103700 H5 H 0.617928070 0.206774200 0.776664160 H6 H 0.503748310 0.270393720 0.327104910 H7 H 0.730100880 0.273852500 0.785934500 H8 H 0.503755170 0.270409660 0.785929260 H9 H 0.835219880 0.336738390 0.337958570 H10 H 0.835221970 0.336731630 0.775082480 H11 H 0.396757100 0.330047020 0.775079220 H12 H 0.396753240 0.330035960 0.337951070 H13 H 0.621844730 -0.046400260 0.337957600 H14 H 0.621838810 -0.046400620 0.775084730 #END data_TH5_00270 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 14.1149 _cell_length_b 11.4175 _cell_length_c 12.4039 _cell_angle_alpha 97.4327 _cell_angle_beta 48.4946 _cell_angle_gamma 115.1026 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.861835860 0.950776380 0.979638410 C2 C 0.803756570 0.711510360 0.711783980 C3 C 0.914993590 1.196817090 0.940210060 C4 C 0.869862000 1.286089430 0.942616230 C5 C 0.722880430 0.819631280 0.915712090 C6 C 0.739281900 1.238513130 0.981489320 C7 C 0.934333950 0.759081640 0.672913270 C8 C 0.653699200 1.101615260 1.017992340 C9 C 0.735663320 0.862593100 1.135262340 C10 C 0.958974370 0.837436270 0.756263840 C11 C 0.620169350 0.862724820 1.051580310 C12 C 0.699055520 1.014200340 1.015328680 C13 C 0.614688730 0.746376830 1.372957200 C14 C 0.829870350 1.061862640 0.976388240 C15 C 0.740986400 0.828771090 1.233664040 C16 C 0.853694990 0.867291410 0.876769280 C17 C 0.697675960 0.742239180 0.834049370 C18 C 0.479693300 0.733556860 1.311446040 C19 C 0.604846950 0.814926250 1.174204600 C20 C 0.484109620 0.698792620 1.411827400 C21 C 0.353300830 0.576787010 1.658659710 C22 C 0.496345180 0.628909600 1.616077030 C23 C 1.023799680 0.649833930 0.460907410 C24 C 0.880760120 0.597730850 0.503481090 C25 C 0.774413250 1.467415660 0.948453760 C26 C 0.917464040 1.519533700 0.905858320 N1 N 0.951561570 1.423043950 0.907101290 N2 N 0.698611780 1.330883120 0.982400970 N3 N 0.614085200 0.709278640 1.476250390 N4 N 0.361134280 0.617096790 1.551545420 N5 N 1.036807750 0.726071370 0.550454200 N6 N 0.783857720 0.633909690 0.625759450 O1 O 0.504490540 0.601175480 1.699493490 O2 O 0.242273270 0.505648800 1.777561140 O3 O 1.117746090 0.625477100 0.356410080 O4 O 0.855542640 0.529979490 0.434442690 O5 O 0.731921000 1.541160230 0.951750040 O6 O 0.994159520 1.636700030 0.873652040 H1 H 0.963371540 0.987767350 0.949410410 H2 H 1.016258830 1.234678310 0.909967210 H3 H 0.552802630 1.065819650 1.047925480 H4 H 1.060429910 0.873767290 0.725231060 H5 H 0.518636880 0.825728150 1.081799910 H6 H 0.841512690 0.865071680 1.204668280 H7 H 0.596964070 0.704910060 0.863203950 H8 H 0.378054620 0.696185100 1.342628770 H9 H 1.131634390 0.759703580 0.521039190 H10 H 0.690098600 0.598845210 0.652478670 H11 H 0.266036760 0.581969710 1.581193230 H12 H 0.707580790 0.742862700 1.449751790 H13 H 1.046133290 1.458887220 0.878783880 H14 H 0.604584410 1.298015170 1.010242950 #END data_TH5_00271 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 21.3913 _cell_length_b 12.3648 _cell_length_c 15.1879 _cell_angle_alpha 90.0 _cell_angle_beta 44.7625 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.327407710 0.568459680 0.650729420 C2 C 0.208153620 0.497725570 0.518897530 C3 C 0.268237700 0.735945030 0.795526410 C4 C 0.195825940 0.787485610 0.907860990 C5 C 0.208069200 0.497688040 0.677359890 C6 C 0.112155090 0.737852380 0.991531120 C7 C 0.291825040 0.547354790 0.435225950 C8 C 0.100807960 0.636628540 0.962952430 C9 C 0.327336080 0.458716050 0.697140490 C10 C 0.333700780 0.572202990 0.473209570 C11 C 0.172556690 0.476602220 0.805577890 C12 C 0.172630240 0.586328760 0.851874930 C13 C 0.387814610 0.307170070 0.715809070 C14 C 0.256452740 0.636050750 0.768054740 C15 C 0.399158650 0.408406350 0.664557810 C16 C 0.291890920 0.547409360 0.593538260 C17 C 0.166267410 0.472888180 0.640643050 C18 C 0.231734360 0.309082350 0.831972870 C19 C 0.243514750 0.408990620 0.780958510 C20 C 0.304145850 0.257532880 0.799472070 C21 C 0.362566650 0.099007800 0.822641830 C22 C 0.454222890 0.153381460 0.730989060 C23 C 0.295836870 0.549694340 0.267960320 C24 C 0.204173180 0.495335780 0.359624090 C25 C 0.045740620 0.891640340 1.139538760 C26 C 0.137397400 0.946015450 1.047876530 N1 N 0.204071500 0.888193990 0.940089020 N2 N 0.041989290 0.792049220 1.102168710 N3 N 0.457978720 0.252971900 0.686112800 N4 N 0.295900290 0.156815450 0.848177020 N5 N 0.331034740 0.570606270 0.315041780 N6 N 0.168955710 0.474459260 0.477120970 O1 O 0.518175550 0.111548290 0.700725260 O2 O 0.350156360 0.011884850 0.868751510 O3 O 0.334032920 0.572313750 0.162354770 O4 O 0.165996870 0.472679760 0.330391400 O5 O -0.018220760 0.933482620 1.237171460 O6 O 0.149796730 1.033164730 1.069136070 H1 H 0.392468350 0.607051650 0.585667280 H2 H 0.332729690 0.775062010 0.731401910 H3 H 0.035758490 0.598906200 1.028364610 H4 H 0.398470600 0.610624990 0.407709920 H5 H 0.107496370 0.438009470 0.870632650 H6 H 0.464206310 0.446133530 0.599878950 H7 H 0.101498050 0.434465030 0.704682580 H8 H 0.167244470 0.269959700 0.896821350 H9 H 0.391458780 0.606440800 0.253569700 H10 H 0.108532340 0.438623290 0.536497440 H11 H 0.235880700 0.119968760 0.908720950 H12 H 0.518801530 0.287808800 0.625812830 H13 H 0.264088420 0.925047250 0.880585700 H14 H -0.018834520 0.757214520 1.163514680 #END data_TH5_00272 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.3147 _cell_length_b 19.6567 _cell_length_c 18.9319 _cell_angle_alpha 90.0 _cell_angle_beta 118.3117 _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 0.153255030 0.686104850 0.049440520 C2 C 0.144615310 0.564200210 0.235635940 C3 C 0.124900350 0.816875580 0.054892580 C4 C 0.168188790 0.877720300 0.097788100 C5 C 0.245042700 0.640859160 0.185990130 C6 C 0.273729840 0.877450490 0.173121940 C7 C 0.039076350 0.564467680 0.160302310 C8 C 0.336090360 0.816335540 0.205640020 C9 C 0.267844680 0.660057610 0.046296940 C10 C 0.036838810 0.603257240 0.097527680 C11 C 0.348581150 0.685604710 0.188862540 C12 C 0.292733950 0.756514830 0.162901260 C13 C 0.387162540 0.615740760 -0.013629120 C14 C 0.187003560 0.756785380 0.087430520 C15 C 0.274221520 0.638223450 -0.021083450 C16 C 0.139312020 0.641128540 0.110520800 C17 C 0.248032850 0.602720730 0.248276790 C18 C 0.485409510 0.637676010 0.129661940 C19 C 0.373576190 0.659784750 0.121767390 C20 C 0.492701800 0.615466230 0.061704960 C21 C 0.620632550 0.569780810 0.003459740 C22 C 0.505017820 0.570079240 -0.079065050 C23 C -0.069372320 0.485449260 0.207945600 C24 C 0.046238900 0.485161160 0.290473950 C25 C 0.259253630 1.002091870 0.187334590 C26 C 0.143631680 1.002386480 0.104812030 N1 N 0.109059670 0.939675600 0.067753660 N2 N 0.313505440 0.939153170 0.213686080 N3 N 0.398663680 0.593212070 -0.079601550 N4 N 0.603108090 0.592677850 0.066332570 N5 N -0.061672880 0.525399610 0.150421160 N6 N 0.142773780 0.524876670 0.296350300 O1 O 0.507602800 0.551341590 -0.138975810 O2 O 0.719541070 0.550806060 0.012298690 O3 O -0.160225800 0.452929660 0.194721760 O4 O 0.051699000 0.452408370 0.346009400 O5 O 0.299340480 1.053437600 0.226104970 O6 O 0.087382210 1.053976570 0.074833380 H1 H 0.071188640 0.686312890 -0.009136620 H2 H 0.043115730 0.817641420 -0.003377540 H3 H 0.417701660 0.816683700 0.264004510 H4 H -0.045324100 0.603112950 0.039440780 H5 H 0.430643410 0.685392840 0.247441720 H6 H 0.193071320 0.638231930 -0.079676550 H7 H 0.329271590 0.602157920 0.306821700 H8 H 0.567656840 0.637258540 0.187702950 H9 H -0.138548220 0.525083090 0.096347890 H10 H 0.218322590 0.524178450 0.351080850 H11 H 0.680113290 0.592188940 0.120335530 H12 H 0.323238370 0.593111770 -0.134399450 H13 H 0.032709030 0.940670460 0.013426420 H14 H 0.389591840 0.939760480 0.268156520 #END data_TH5_00273 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.1307 _cell_length_b 10.9162 _cell_length_c 30.0653 _cell_angle_alpha 90.0 _cell_angle_beta 53.8683 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.155259330 0.819364950 0.317056910 C2 C -0.192118600 1.002472940 0.342513300 C3 C 0.377345080 0.809607740 0.216849230 C4 C 0.480939450 0.873833130 0.170096250 C5 C 0.027052580 1.002543920 0.326426210 C6 C 0.480989950 1.002249240 0.170071580 C7 C -0.192172550 0.874058120 0.342540010 C8 C 0.377444120 1.066573970 0.216799120 C9 C 0.163306840 0.873903610 0.361897310 C10 C -0.081684340 0.809758000 0.334440170 C11 C 0.155350880 1.057026940 0.317011590 C12 C 0.275586960 1.002463720 0.262765810 C13 C 0.176987190 0.874072670 0.438526220 C14 C 0.275537940 0.873815490 0.262790910 C15 C 0.170066710 0.809771990 0.399898330 C16 C 0.027000380 0.873896970 0.326451620 C17 C -0.081578040 1.066727880 0.334387930 C18 C 0.170152610 1.066735190 0.399853630 C19 C 0.163352350 1.002552120 0.361874190 C20 C 0.177028080 1.002488140 0.438504420 C21 C 0.191147320 1.008672450 0.517485370 C22 C 0.191097540 0.867998800 0.517510530 C23 C -0.418107540 0.867974800 0.359135850 C24 C -0.418042840 1.008650190 0.359101510 C25 C 0.692693030 1.008277150 0.074516790 C26 C 0.692631450 0.867602120 0.074542340 N1 N 0.585922200 0.813611160 0.122714030 N2 N 0.586019400 1.062370320 0.122665560 N3 N 0.183962500 0.813927590 0.477713930 N4 N 0.184036420 1.062687870 0.477672950 N5 N -0.304253680 0.813910510 0.350777010 N6 N -0.304154900 1.062666820 0.350730140 O1 O 0.196900150 0.809423800 0.550136050 O2 O 0.197015850 1.067293360 0.550083450 O3 O -0.511432500 0.809393700 0.366009100 O4 O -0.511305600 1.067269560 0.365939320 O5 O 0.780111280 1.066836180 0.035045180 O6 O 0.779990630 0.808959470 0.035090000 H1 H 0.155216310 0.719512230 0.317077090 H2 H 0.378253820 0.710199700 0.216442310 H3 H 0.378428110 1.165981100 0.216352500 H4 H -0.082733760 0.710350610 0.334533060 H5 H 0.155383630 1.156879650 0.316992560 H6 H 0.170097980 0.710364460 0.400267990 H7 H -0.082549290 1.166135770 0.334443890 H8 H 0.170245090 1.166143210 0.400189950 H9 H -0.305745670 0.721177780 0.350905250 H10 H -0.305562860 1.155400140 0.350815440 H11 H 0.184163390 1.155421410 0.478163500 H12 H 0.184013200 0.721194830 0.478240210 H13 H 0.587235710 0.720877320 0.122114410 H14 H 0.587416200 1.155102890 0.122031930 #END data_TH5_00274 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 32.4501 _cell_length_b 10.3603 _cell_length_c 16.4958 _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 0.628102020 0.016460880 0.765989510 C2 C 0.693514410 -0.173717150 0.959096600 C3 C 0.632665980 -0.085425940 0.622045900 C4 C 0.625380540 -0.192911840 0.572518630 C5 C 0.636426860 -0.154521820 0.866864520 C6 C 0.607791150 -0.304864270 0.605389200 C7 C 0.711103230 -0.061763340 0.926228860 C8 C 0.597470010 -0.309449240 0.687821680 C9 C 0.585472020 0.039969710 0.802547980 C10 C 0.691130370 0.004002430 0.863253990 C11 C 0.595549380 -0.190731410 0.826824580 C12 C 0.604766680 -0.202930970 0.736270670 C13 C 0.525387670 0.161215800 0.841213260 C14 C 0.622387090 -0.090775250 0.703340290 C15 C 0.564480010 0.156060590 0.805277880 C16 C 0.654047870 -0.042367370 0.833935880 C17 C 0.655933160 -0.220025880 0.929026730 C18 C 0.529284640 -0.067954350 0.871060950 C19 C 0.567851230 -0.072183890 0.835480860 C20 C 0.507799290 0.049266400 0.874088930 C21 C 0.445041460 0.168999600 0.915473770 C22 C 0.464309410 0.291636330 0.879462470 C23 C 0.770766920 -0.076293730 1.019774360 C24 C 0.751500720 -0.198943180 1.055775190 C25 C 0.610065060 -0.415397550 0.472084540 C26 C 0.629336610 -0.292761390 0.436077590 N1 N 0.635165140 -0.192626780 0.490218620 N2 N 0.601092820 -0.409494820 0.553893150 N3 N 0.502918310 0.275712730 0.845561380 N4 N 0.468847710 0.058850600 0.909249290 N5 N 0.748524070 -0.019172050 0.957998740 N6 N 0.714450490 -0.236034830 1.021672860 O1 O 0.446768730 0.394368940 0.880905920 O2 O 0.411445600 0.169557820 0.946905410 O3 O 0.803079160 -0.033399750 1.044058470 O4 O 0.767764160 -0.258240680 1.110045530 O5 O 0.603333510 -0.509931260 0.431397740 O6 O 0.638664820 -0.285126960 0.365393840 H1 H 0.641779490 0.103512690 0.740432300 H2 H 0.646294630 0.000768870 0.595997790 H3 H 0.583868620 -0.396583320 0.712664380 H4 H 0.705009750 0.090575910 0.838233810 H5 H 0.581874300 -0.277783520 0.852386350 H6 H 0.577818820 0.243280450 0.780006370 H7 H 0.642579550 -0.306776520 0.954897860 H8 H 0.515393130 -0.154056690 0.896689290 H9 H 0.761602270 0.061549510 0.934876720 H10 H 0.702126920 -0.317010630 1.046016040 H11 H 0.455747460 -0.021188710 0.933242540 H12 H 0.515222690 0.357361400 0.822082280 H13 H 0.647892730 -0.112465810 0.465617070 H14 H 0.588412320 -0.491017850 0.576762280 #END data_TH5_00275 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.928 _cell_length_b 12.141 _cell_length_c 22.0085 _cell_angle_alpha 90.0 _cell_angle_beta 93.0142 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.421904240 0.785929760 0.679074390 C2 C 0.458136570 1.113044660 0.614622650 C3 C 0.351807890 0.767260580 0.770351180 C4 C 0.294494130 0.786527330 0.793592530 C5 C 0.393900340 0.953694360 0.622796560 C6 C 0.248516500 0.838728320 0.757494040 C7 C 0.504114950 1.060843550 0.650718930 C8 C 0.259805130 0.871720100 0.698117290 C9 C 0.404642100 0.722765400 0.620594740 C10 C 0.494759410 0.954342250 0.672926220 C11 C 0.336813180 0.882540150 0.612266000 C12 C 0.316501790 0.852389410 0.675538410 C13 C 0.408460110 0.577065970 0.546827850 C14 C 0.362562130 0.800092040 0.711701750 C15 C 0.429525450 0.624428930 0.602076130 C16 C 0.439961160 0.901399680 0.658959350 C17 C 0.402753050 1.058800750 0.600693100 C18 C 0.337528070 0.728889000 0.529838350 C19 C 0.358582860 0.775062430 0.584429560 C20 C 0.362485740 0.629269940 0.510727120 C21 C 0.364264500 0.481525250 0.433004930 C22 C 0.414629020 0.424340110 0.472550700 C23 C 0.572485870 1.222646920 0.643971510 C24 C 0.522115530 1.279836040 0.604433530 C25 C 0.176207660 0.827218950 0.840222390 C26 C 0.226576080 0.770042660 0.879768560 N1 N 0.281260340 0.755119240 0.852394120 N2 N 0.192195620 0.856241290 0.782467180 N3 N 0.431975720 0.478089580 0.526046180 N4 N 0.342918000 0.579218920 0.456112540 N5 N 0.558479640 1.117879920 0.663436960 N6 N 0.469415630 1.218996650 0.593509240 O1 O 0.437250860 0.338485930 0.457640450 O2 O 0.344919790 0.443302760 0.385154320 O3 O 0.620796180 1.266658090 0.656937750 O4 O 0.528457900 1.371497940 0.584465890 O5 O 0.126280140 0.845283800 0.858625820 O6 O 0.218614390 0.740481930 0.931121570 H1 H 0.457656310 0.745341230 0.707142720 H2 H 0.387085690 0.726785680 0.798671620 H3 H 0.223900540 0.912068480 0.670551180 H4 H 0.530646840 0.914668570 0.700832770 H5 H 0.301064150 0.923135470 0.584196900 H6 H 0.465132490 0.583346350 0.629682640 H7 H 0.367457500 1.099943080 0.572710350 H8 H 0.301957240 0.768630760 0.501552600 H9 H 0.592108110 1.081236300 0.689446800 H10 H 0.436636610 1.257748100 0.567390150 H11 H 0.309741810 0.615948180 0.429555570 H12 H 0.465204170 0.439429680 0.551624850 H13 H 0.314014280 0.717348190 0.879008240 H14 H 0.158543030 0.893850450 0.756943750 #END data_TH5_00276 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 16.3684 _cell_length_b 39.9022 _cell_length_c 18.9609 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.083342350 0.232324920 0.262465950 C2 C 0.023791940 0.280309710 0.065705310 C3 C 0.057231650 0.266017090 0.377823240 C4 C 0.000835650 0.282522090 0.421236140 C5 C -0.012953870 0.251367500 0.172373300 C6 C -0.081731010 0.283990160 0.401848560 C7 C 0.106358240 0.278840750 0.085090880 C8 C -0.107987440 0.268955720 0.339026940 C9 C 0.044330190 0.197699740 0.255005740 C10 C 0.129195340 0.263512030 0.148589610 C11 C -0.069464950 0.235042030 0.226584070 C12 C -0.051918650 0.252718270 0.296487610 C13 C 0.037485420 0.137484400 0.256286560 C14 C 0.030796960 0.251246970 0.315910960 C15 C 0.082224450 0.167113360 0.265337100 C16 C 0.069761450 0.249896560 0.191794890 C17 C -0.036027230 0.266450930 0.109796400 C18 C -0.082990770 0.170050340 0.226534560 C19 C -0.038385120 0.199170220 0.235580520 C20 C -0.045079330 0.138952110 0.236894270 C21 C -0.056001350 0.076953260 0.237314960 C22 C 0.034445600 0.075345430 0.258555910 C23 C 0.148101280 0.308598600 -0.023961240 C24 C 0.057651180 0.310210560 -0.045194620 C25 C -0.116474270 0.316305350 0.509497630 C26 C -0.026024430 0.314699400 0.530733080 N1 N 0.024245240 0.297826610 0.484174790 N2 N -0.135697270 0.300671100 0.446618210 N3 N 0.072711770 0.106010100 0.266037220 N4 N -0.087227860 0.108853340 0.228468740 N5 N 0.163794830 0.292950720 0.039629090 N6 N 0.003853780 0.295793680 0.002073610 O1 O 0.069239590 0.049045940 0.267956760 O2 O -0.096562980 0.051993580 0.229032090 O3 O 0.201389300 0.320239750 -0.060531410 O4 O 0.035581740 0.323198290 -0.099450440 O5 O -0.166867590 0.330297000 0.545473490 O6 O -0.001059130 0.327356050 0.584397380 H1 H 0.147544410 0.231183350 0.277539280 H2 H 0.121008910 0.265023660 0.393317240 H3 H -0.172040160 0.270236860 0.324503600 H4 H 0.193279680 0.262509270 0.163105870 H5 H -0.133665310 0.236184670 0.211505690 H6 H 0.146107540 0.165699960 0.280354850 H7 H -0.099773580 0.267720140 0.094296510 H8 H -0.146935830 0.170909370 0.211527680 H9 H 0.223661940 0.292080080 0.052920680 H10 H -0.055528160 0.297046750 -0.012629630 H11 H -0.146896650 0.109514060 0.214476880 H12 H 0.132291320 0.104551080 0.280044440 H13 H 0.083673190 0.296978190 0.498868050 H14 H -0.195519010 0.301939810 0.433315640 #END data_TH5_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 10.8942 _cell_length_b 18.0919 _cell_length_c 16.636 _cell_angle_alpha 90.0 _cell_angle_beta 53.7413 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.069090620 0.783956770 0.925898930 C2 C 0.328741320 0.585267240 0.863841850 C3 C -0.181498400 0.772708720 0.940380670 C4 C -0.326324000 0.740916840 0.989351620 C5 C 0.117961630 0.665999190 0.973941560 C6 C -0.378533390 0.691369260 1.068197420 C7 C 0.380954390 0.634815120 0.784997050 C8 C -0.285970170 0.673560070 1.098152560 C9 C 0.061402070 0.818318300 1.012722260 C10 C 0.300828570 0.700345380 0.801011020 C11 C -0.027532320 0.692257680 1.071819530 C12 C -0.143183690 0.705187290 1.049409820 C13 C 0.086111270 0.912898500 1.103935400 C14 C -0.090881210 0.754825590 0.970422820 C15 C 0.099756440 0.889984360 1.018515430 C16 C 0.170266700 0.715635910 0.894953830 C17 C 0.196347540 0.601196170 0.958787100 C18 C -0.004699310 0.790837160 1.176283710 C19 C 0.009103670 0.768680590 1.091709530 C20 C 0.033912420 0.863350120 1.182778330 C21 C 0.056921750 0.958523320 1.280492190 C22 C 0.114108590 1.012800670 1.194121610 C23 C 0.600685720 0.553924560 0.667822880 C24 C 0.543479870 0.499642740 0.754193260 C25 C -0.623647970 0.674696430 1.091378980 C26 C -0.566449460 0.728969420 1.005001120 N1 N -0.422203440 0.757038770 0.962041020 N2 N -0.523339760 0.661057420 1.114774770 N3 N 0.123227080 0.984493890 1.113589210 N4 N 0.022115500 0.888510200 1.266318210 N5 N 0.513160850 0.616732290 0.691798400 N6 N 0.412024980 0.520754590 0.844533060 O1 O 0.148465980 1.075684760 1.196936480 O2 O 0.043610720 0.976192290 1.355269980 O3 O 0.714226720 0.542163540 0.585018430 O4 O 0.609350130 0.442653890 0.743343690 O5 O -0.747640110 0.646163880 1.135360850 O6 O -0.642781170 0.745647880 0.977011620 H1 H 0.109691120 0.822483000 0.864589570 H2 H -0.142168240 0.811001770 0.879434610 H3 H -0.327469170 0.635139980 1.159273070 H4 H 0.342215390 0.738327660 0.739468490 H5 H -0.068122760 0.653728120 1.133124150 H6 H 0.140278150 0.928775910 0.957901860 H7 H 0.156903800 0.562469750 1.019315870 H8 H -0.044990800 0.752916380 1.237735650 H9 H 0.552264020 0.651979760 0.634134760 H10 H 0.375710460 0.484439120 0.900741630 H11 H -0.015422040 0.853358010 1.323859670 H12 H 0.161096640 1.020899920 1.057254960 H13 H -0.386052550 0.792718000 0.905219070 H14 H -0.562601700 0.625183550 1.171834540 #END data_TH5_00278 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 32.9238 _cell_length_b 12.0547 _cell_length_c 16.3532 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.068168310 0.212277840 0.378332650 C2 C 0.187691880 0.128234630 0.291359030 C3 C 0.063160090 0.322528300 0.514805210 C4 C 0.073040920 0.418922040 0.558362790 C5 C 0.132820710 0.256837280 0.312458920 C6 C 0.095840560 0.502909620 0.520838200 C7 C 0.164892200 0.044246150 0.328880490 C8 C 0.108784230 0.490589790 0.439717900 C9 C 0.047497850 0.260039890 0.302397530 C10 C 0.125802130 0.067014440 0.358320170 C11 C 0.110364380 0.367714080 0.308884800 C12 C 0.098899740 0.395183260 0.397175110 C13 C -0.004322360 0.280791030 0.199839430 C14 C 0.076058180 0.311044850 0.434767000 C15 C 0.010406000 0.228330470 0.270318920 C16 C 0.109980130 0.172697870 0.350050040 C17 C 0.171426090 0.235082320 0.283234620 C18 C 0.056030120 0.396383020 0.195225290 C19 C 0.070339260 0.344176690 0.264802930 C20 C 0.018478230 0.364772920 0.162311230 C21 C -0.033871140 0.390101870 0.054847420 C22 C -0.058847520 0.298100530 0.095956280 C23 C 0.220382010 -0.092252870 0.308870770 C24 C 0.245360010 -0.000242950 0.267773640 C25 C 0.093807920 0.618023030 0.646490020 C26 C 0.068834530 0.526013790 0.687598770 N1 N 0.060808410 0.434677920 0.639156160 N2 N 0.104974990 0.597372600 0.566466940 N3 N -0.041510470 0.252009910 0.165007400 N4 N 0.002658540 0.414692600 0.092307930 N5 N 0.182273870 -0.060819950 0.335657110 N6 N 0.226438480 0.101874100 0.262966610 O1 O -0.091316280 0.268577690 0.069443490 O2 O -0.045535130 0.437239370 -0.005904720 O3 O 0.233336900 -0.185291090 0.316979380 O4 O 0.279126570 -0.016621360 0.241652280 O5 O 0.102932240 0.702214110 0.681995770 O6 O 0.057156140 0.533543540 0.757356480 H1 H 0.050440450 0.146969390 0.407509360 H2 H 0.045495670 0.258010800 0.544421360 H3 H 0.126420270 0.556100760 0.411240140 H4 H 0.108406060 0.001406670 0.387271190 H5 H 0.128094570 0.433016560 0.279706570 H6 H -0.007482840 0.163414370 0.298897900 H7 H 0.189327930 0.299505280 0.254088010 H8 H 0.073442010 0.461488240 0.165701760 H9 H 0.166171880 -0.122322800 0.362609540 H10 H 0.243266340 0.161676460 0.235733630 H11 H 0.018779020 0.475479620 0.064530130 H12 H -0.058317690 0.191495000 0.191424760 H13 H 0.044329240 0.374735080 0.667077320 H14 H 0.121420380 0.658736250 0.540190660 #END data_TH5_00279 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 13.1173 _cell_length_b 23.3422 _cell_length_c 10.9054 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.918303630 0.882876290 0.631051890 C2 C 0.636353430 0.922698760 0.814270940 C3 C 1.056300000 0.962870090 0.621391420 C4 C 1.120648320 1.000185700 0.685729730 C5 C 0.814203350 0.897587710 0.814385800 C6 C 1.120647750 1.000185850 0.814272410 C7 C 0.636352100 0.922696760 0.685729550 C8 C 1.056296770 0.962871720 0.878610940 C9 C 0.947681190 0.824856840 0.685612360 C10 C 0.726030050 0.910035560 0.621388130 C11 C 0.918301120 0.882876530 0.868948140 C12 C 0.993026630 0.926184860 0.814388720 C13 C 0.997846440 0.725735670 0.685726970 C14 C 0.993028740 0.926183920 0.685613680 C15 C 0.972553480 0.775716940 0.621390450 C16 C 0.814202910 0.897587040 0.685612040 C17 C 0.726031910 0.910038340 0.878611300 C18 C 0.972541820 0.775714490 0.878606920 C19 C 0.947677110 0.824856030 0.814387670 C20 C 0.997839160 0.725734200 0.814269000 C21 C 1.049558850 0.623565700 0.820403130 C22 C 1.049563230 0.623566760 0.679590810 C23 C 0.453021210 0.948568260 0.679595070 C24 C 0.453024860 0.948575640 0.820409130 C25 C 1.252172950 1.076477520 0.820407670 C26 C 1.252167530 1.076480520 0.679593980 N1 N 1.185887970 1.038024690 0.625498690 N2 N 1.185885970 1.038025930 0.874503050 N3 N 1.023497690 0.675059370 0.625494680 N4 N 1.023479700 0.675056040 0.874500140 N5 N 0.545421780 0.935534830 0.625500260 N6 N 0.545421940 0.935533760 0.874501760 O1 O 1.070917140 0.581378790 0.620934850 O2 O 1.070926570 0.581379960 0.879058580 O3 O 0.377317030 0.959240870 0.620937580 O4 O 0.377327320 0.959261300 0.879067630 O5 O 1.306462730 1.107989590 0.879066290 O6 O 1.306445190 1.107999220 0.620935400 H1 H 0.918301380 0.882875710 0.531100760 H2 H 1.056890230 0.963209290 0.521885850 H3 H 1.056882860 0.963213650 0.978116500 H4 H 0.725210470 0.910151650 0.521882560 H5 H 0.918295210 0.882877790 0.968899270 H6 H 0.972790020 0.775261750 0.521884690 H7 H 0.725212060 0.910153090 0.978116970 H8 H 0.972765510 0.775256940 0.978112670 H9 H 0.544242910 0.935696970 0.532675830 H10 H 0.544247960 0.935703000 0.967326200 H11 H 1.023811870 0.674398630 0.967324730 H12 H 1.023827900 0.674402320 0.532670160 H13 H 1.186723010 1.038521260 0.532674100 H14 H 1.186729790 1.038518550 0.967327660 #END data_TH5_00280 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 26.5124 _cell_length_b 26.5124 _cell_length_c 16.6942 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.334522050 -0.122788790 0.450350560 C2 C 0.248079770 -0.240841630 0.562198010 C3 C 0.381971520 -0.144796100 0.318415510 C4 C 0.378947310 -0.161477270 0.238915800 C5 C 0.260337650 -0.177151340 0.461444410 C6 C 0.331978250 -0.173443880 0.205363170 C7 C 0.295047490 -0.228874270 0.595752590 C8 C 0.287984620 -0.168743320 0.251275790 C9 C 0.298001500 -0.078174190 0.449962090 C10 C 0.324759830 -0.190764840 0.561758750 C11 C 0.247595410 -0.144935970 0.388255030 C12 C 0.291310850 -0.152254670 0.329692550 C13 C 0.269623910 0.006706600 0.473614540 C14 C 0.338364710 -0.140265460 0.363305300 C15 C 0.307420670 -0.030109520 0.478464670 C16 C 0.307390830 -0.165163080 0.495058330 C17 C 0.230772590 -0.214711950 0.494614130 C18 C 0.213432470 -0.054055650 0.411333500 C19 C 0.250946710 -0.090162640 0.416351540 C20 C 0.222653750 -0.005260500 0.440067310 C21 C 0.191206960 0.081672860 0.462868720 C22 C 0.242660140 0.094781790 0.499620910 C23 C 0.284605450 -0.293957570 0.701189160 C24 C 0.233155490 -0.307070750 0.664426530 C25 C 0.371613430 -0.195883170 0.075582430 C26 C 0.423066640 -0.182778030 0.112340210 N1 N 0.421726280 -0.166714770 0.191059650 N2 N 0.330741170 -0.189896640 0.126063710 N3 N 0.277146240 0.055716040 0.501441900 N4 N 0.186157260 0.032533310 0.436458610 N5 N 0.310766230 -0.255835710 0.662971840 N6 N 0.219781630 -0.279015060 0.597976570 O1 O 0.252032880 0.136374380 0.525009660 O2 O 0.157716910 0.112346550 0.457625990 O3 O 0.300797490 -0.315600370 0.759383800 O4 O 0.206485970 -0.339642580 0.691987030 O5 O 0.367472660 -0.210385710 0.007350410 O6 O 0.461794010 -0.186367150 0.074735060 H1 H 0.371043360 -0.113484240 0.476442130 H2 H 0.418517320 -0.135628720 0.343815580 H3 H 0.251812930 -0.178105430 0.224730000 H4 H 0.361062260 -0.181795440 0.588196190 H5 H 0.211073360 -0.154243110 0.362168340 H6 H 0.343650320 -0.020454850 0.504542980 H7 H 0.194356520 -0.224268090 0.469105490 H8 H 0.176941700 -0.062929020 0.385474350 H9 H 0.344600930 -0.247613560 0.687871470 H10 H 0.185783930 -0.288079350 0.574409930 H11 H 0.152051490 0.024454940 0.412386450 H12 H 0.310875880 0.064919450 0.525829970 H13 H 0.455914150 -0.158221220 0.214468530 H14 H 0.297093150 -0.198680510 0.101009970 #END data_TH5_00281 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.7515 _cell_length_b 11.5079 _cell_length_c 17.6674 _cell_angle_alpha 90.0 _cell_angle_beta 81.0258 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.695405660 0.748961470 0.946955630 C2 C 0.785013660 0.412603870 1.017523140 C3 C 0.584779150 0.874355270 1.048693010 C4 C 0.573958210 0.930631340 1.119845730 C5 C 0.797010670 0.621089280 1.012840210 C6 C 0.650103680 0.926540800 1.164091870 C7 C 0.708871280 0.416692910 0.973275170 C8 C 0.737148190 0.866167090 1.137232670 C9 C 0.791518870 0.801529730 0.906075680 C10 C 0.676771240 0.523867070 0.948747490 C11 C 0.836329600 0.741389430 1.028842550 C12 C 0.747213960 0.810863240 1.066944880 C13 C 0.900573660 0.894273470 0.804187520 C14 C 0.670931620 0.814963180 1.022618080 C15 C 0.807506020 0.849556010 0.833438790 C16 C 0.720729030 0.625186220 0.968513820 C17 C 0.829140620 0.515684060 1.037290330 C18 C 0.959878750 0.841360010 0.921971870 C19 C 0.867803570 0.797428210 0.950400400 C20 C 0.976721220 0.890176050 0.848430820 C21 C 1.092691280 0.985593260 0.745482640 C22 C 1.009275850 0.990078010 0.697014930 C23 C 0.692956170 0.201978780 0.976016930 C24 C 0.776362160 0.197499880 1.024495510 C25 C 0.553697170 1.045548130 1.266393200 C26 C 0.470279620 1.050021210 1.217925890 N1 N 0.488660160 0.991676310 1.148805980 N2 N 0.636163060 0.983751050 1.234517620 N3 N 0.920613340 0.943611970 0.731344200 N4 N 1.068123660 0.935670440 0.817049190 N5 N 0.667094590 0.312014090 0.954957300 N6 N 0.814598250 0.304092200 1.040665700 O1 O 1.020916260 1.031422300 0.633442670 O2 O 1.173820250 1.023219720 0.722294680 O3 O 0.653149790 0.115104930 0.957818700 O4 O 0.806035350 0.106896010 1.046694060 O5 O 0.547126950 1.092877360 1.327962610 O6 O 0.394207090 1.101067110 1.239118910 H1 H 0.636197920 0.752139320 0.912550240 H2 H 0.525389160 0.878057320 1.014888060 H3 H 0.795644830 0.863531580 1.171932380 H4 H 0.617771160 0.526072120 0.914518560 H5 H 0.895537330 0.738202210 1.063247640 H6 H 0.749061120 0.853154830 0.798720330 H7 H 0.888031540 0.511557380 1.071562130 H8 H 1.019327370 0.838613350 0.955751520 H9 H 0.612033530 0.313587100 0.923032530 H10 H 0.869502460 0.299761280 1.072652060 H11 H 1.123833610 0.933331580 0.848324510 H12 H 0.866349020 0.947177570 0.698716850 H13 H 0.433023970 0.995382010 1.117503990 H14 H 0.690504670 0.981561260 1.267115280 #END data_TH5_00282 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.0628 _cell_length_b 23.7967 _cell_length_c 12.583 _cell_angle_alpha 141.4525 _cell_angle_beta 60.5372 _cell_angle_gamma 108.275 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.343510000 0.287638430 0.755484970 C2 C 0.708215410 0.294775440 0.804383070 C3 C 0.372455420 0.308443710 0.569900300 C4 C 0.439541270 0.276547460 0.399603080 C5 C 0.568194500 0.220359510 0.632798030 C6 C 0.539562800 0.198857520 0.243228510 C7 C 0.608193260 0.372463820 0.960759290 C8 C 0.572606070 0.152984440 0.256989270 C9 C 0.284201550 0.203037000 0.695617870 C10 C 0.487480820 0.373863720 0.952583150 C11 C 0.528622460 0.143856740 0.466081280 C12 C 0.505900940 0.184930200 0.425601010 C13 C 0.110451690 0.114777520 0.706620070 C14 C 0.405696540 0.262759500 0.582257160 C15 C 0.148046300 0.198130620 0.779266110 C16 C 0.467992970 0.298189010 0.789455130 C17 C 0.687633040 0.218401460 0.639661540 C18 C 0.348193540 0.042672830 0.466370300 C19 C 0.384404750 0.125206880 0.538964610 C20 C 0.210474290 0.037088930 0.550254400 C21 C 0.036056830 -0.057523790 0.554263430 C22 C -0.073512370 0.027581470 0.725559490 C23 C 0.747828560 0.452799370 1.144959610 C24 C 0.857406750 0.367696680 0.973647470 C25 C 0.579160890 0.209450010 0.047650120 C26 C 0.469599180 0.294560610 0.218956960 N1 N 0.409943080 0.320041480 0.379568390 N2 N 0.603700100 0.169546710 0.076650210 N3 N -0.025294490 0.106092440 0.785586080 N4 N 0.168466020 -0.044401310 0.482686410 N5 N 0.632962060 0.446877060 1.121685780 N6 N 0.826712220 0.296381630 0.818770300 O1 O -0.193144350 0.025496360 0.801655200 O2 O 0.007701850 -0.130513750 0.487631100 O3 O 0.761802390 0.519886230 1.289306260 O4 O 0.962681120 0.363886090 0.975261100 O5 O 0.639209230 0.179915450 -0.101371330 O6 O 0.438377960 0.335940330 0.212663040 H1 H 0.265736990 0.348048410 0.877080540 H2 H 0.295180310 0.368645980 0.690108940 H3 H 0.650190890 0.092909190 0.135098960 H4 H 0.410700250 0.434346990 1.074423760 H5 H 0.606401220 0.083449830 0.344493870 H6 H 0.069817460 0.257864190 0.900361780 H7 H 0.765704300 0.158602980 0.519401610 H8 H 0.424822570 -0.017872280 0.345379030 H9 H 0.561656410 0.503469080 1.235748020 H10 H 0.899870250 0.240772570 0.706976730 H11 H 0.239541560 -0.101088530 0.369837650 H12 H -0.098673660 0.161611000 0.898585520 H13 H 0.337953770 0.376243670 0.491289420 H14 H 0.676156360 0.113538280 -0.037481950 #END data_TH5_00283 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 10.934 _cell_length_b 8.0012 _cell_length_c 36.1097 _cell_angle_alpha 90.0 _cell_angle_beta 68.8842 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.778481690 0.917557950 0.109391290 C2 C 0.630631170 1.225482670 0.037115260 C3 C 0.984322480 1.023659110 0.122461900 C4 C 1.041291740 1.149169720 0.138005880 C5 C 0.658302540 1.158994950 0.098589730 C6 C 0.968395600 1.291097040 0.155657760 C7 C 0.703522450 1.083553870 0.019463620 C8 C 0.838455710 1.307664440 0.157782980 C9 C 0.655271920 0.875570430 0.145063360 C10 C 0.753997100 0.978924760 0.041617300 C11 C 0.643570870 1.180225570 0.142059500 C12 C 0.782992820 1.183200700 0.142366170 C13 C 0.497564100 0.701050780 0.193214330 C14 C 0.856019920 1.041015250 0.124683100 C15 C 0.613540660 0.718079270 0.160108180 C16 C 0.731328330 1.016811710 0.080906000 C17 C 0.608132420 1.262935440 0.076940020 C18 C 0.467664810 1.002075510 0.195427710 C19 C 0.582240680 1.017753470 0.162746440 C20 C 0.424662690 0.842975590 0.210864640 C21 C 0.258699770 0.669731370 0.261325720 C22 C 0.338557680 0.514258360 0.241989670 C23 C 0.678385890 1.145425380 -0.044727030 C24 C 0.598545460 1.300913530 -0.025391170 C25 C 1.155971190 1.409246090 0.170205930 C26 C 1.235829350 1.253776180 0.150866100 N1 N 1.170210040 1.137905900 0.136534180 N2 N 1.029001870 1.412839890 0.170727620 N3 N 0.451127430 0.545257460 0.209553560 N4 N 0.309903870 0.820187080 0.243743910 N5 N 0.723496240 1.051110660 -0.020229490 N6 N 0.582286400 1.326037270 0.013964990 O1 O 0.304726390 0.375161640 0.254422850 O2 O 0.158351200 0.660162870 0.289872040 O3 O 0.699814780 1.108988120 -0.078937440 O4 O 0.553470970 1.394028830 -0.043493560 O5 O 1.201605860 1.520020490 0.183911450 O6 O 1.348001210 1.235030770 0.148455240 H1 H 0.835161700 0.807198870 0.095665050 H2 H 1.041603470 0.914287110 0.108859880 H3 H 0.782881290 1.418030530 0.171507970 H4 H 0.810299240 0.869365930 0.027669380 H5 H 0.586888740 1.290586900 0.155783070 H6 H 0.669248660 0.607409760 0.146666490 H7 H 0.551573380 1.373107350 0.090321630 H8 H 0.410504500 1.111137040 0.209312150 H9 H 0.775945090 0.949055290 -0.033382510 H10 H 0.529469130 1.428972540 0.026305220 H11 H 0.256217540 0.921518640 0.256810120 H12 H 0.502722000 0.441610330 0.197124850 H13 H 1.224085520 1.036143860 0.123870000 H14 H 0.977592740 1.516049630 0.183561610 #END data_TH5_00284 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 18.351 _cell_length_b 22.2489 _cell_length_c 14.1796 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.782558310 0.014265500 0.237923330 C2 C 0.679900230 0.113075390 0.462636250 C3 C 0.772372920 0.058102610 0.068254720 C4 C 0.786684010 0.106128510 0.007068050 C5 C 0.776698370 0.097092370 0.351034470 C6 C 0.822295220 0.157617940 0.040569420 C7 C 0.644290120 0.061585370 0.429138150 C8 C 0.843630490 0.161136020 0.135292860 C9 C 0.858384670 0.000902150 0.277316210 C10 C 0.675257240 0.027730620 0.356080350 C11 C 0.848464010 0.109557910 0.299926000 C12 C 0.829289770 0.113531640 0.195200780 C13 C 0.962125570 -0.059219080 0.320369970 C14 C 0.793615520 0.061948650 0.161638370 C15 C 0.892008090 -0.054650950 0.281906010 C16 C 0.741023160 0.045510060 0.317474060 C17 C 0.746517040 0.130766190 0.423114730 C18 C 0.963264620 0.048378830 0.348952910 C19 C 0.894059630 0.052484200 0.310881570 C20 C 0.997735070 -0.007730860 0.353877450 C21 C 1.106337160 -0.067290710 0.399813670 C22 C 1.067327400 -0.123694180 0.363110780 C23 C 0.542853290 0.075643010 0.542622230 C24 C 0.581859960 0.132052250 0.579312760 C25 C 0.816797260 0.205574750 -0.117183880 C26 C 0.777781320 0.149171930 -0.153881440 N1 N 0.766430260 0.104568830 -0.087669180 N2 N 0.835412730 0.204311330 -0.022772710 N3 N 0.998462370 -0.114106710 0.326665400 N4 N 1.067442120 -0.014366450 0.391577730 N5 N 0.578130370 0.045654660 0.470516130 N6 N 0.647114920 0.145394620 0.535412140 O1 O 1.095219110 -0.172797910 0.366133680 O2 O 1.166732960 -0.069402630 0.433398450 O3 O 0.485426380 0.058960190 0.574865460 O4 O 0.556926360 0.162369640 0.642115670 O5 O 0.830059600 0.247864680 -0.167689200 O6 O 0.758531330 0.144473100 -0.234958580 H1 H 0.754867290 -0.025771480 0.211876010 H2 H 0.744776150 0.018446710 0.041608840 H3 H 0.871163890 0.201198130 0.160514530 H4 H 0.647243910 -0.012053450 0.330661140 H5 H 0.876150980 0.149595350 0.325978810 H6 H 0.864919840 -0.094785530 0.256165610 H7 H 0.773638930 0.170697670 0.449563510 H8 H 0.991307140 0.087959370 0.375090740 H9 H 0.551776380 0.008576350 0.447067480 H10 H 0.672189420 0.182684480 0.560338290 H11 H 1.093845950 0.022416520 0.416055620 H12 H 0.973432670 -0.151687530 0.302760200 H13 H 0.740658220 0.067683050 -0.112882910 H14 H 0.861080140 0.241787170 0.000394520 #END data_TH5_00285 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 11.9459 _cell_length_b 14.0019 _cell_length_c 23.8366 _cell_angle_alpha 90.0 _cell_angle_beta 136.2031 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.437952940 0.816434130 0.596615570 C2 C 0.290544060 0.554763370 0.623172840 C3 C 0.656190720 0.919077830 0.726130550 C4 C 0.813750390 0.924801500 0.804520740 C5 C 0.477274030 0.649004630 0.636644610 C6 C 0.917906790 0.846112610 0.838091780 C7 C 0.186384950 0.633449960 0.589599380 C8 C 0.864610910 0.761617080 0.793308820 C9 C 0.468990750 0.785858440 0.547229100 C10 C 0.228358840 0.720392390 0.579574140 C11 C 0.630715380 0.670802350 0.658745730 C12 C 0.708914640 0.756578990 0.715985170 C13 C 0.446552650 0.790599440 0.438536840 C14 C 0.604571080 0.835410810 0.682352840 C15 C 0.405785450 0.827559100 0.476557480 C16 C 0.372928760 0.727834290 0.603012290 C17 C 0.436788900 0.562932540 0.646756050 C18 C 0.614190060 0.670094470 0.543727880 C19 C 0.573330800 0.707024930 0.580858880 C20 C 0.550699420 0.711906790 0.472104100 C21 C 0.532460390 0.713117690 0.361644490 C22 C 0.418367410 0.799319980 0.324871420 C23 C -0.010985400 0.539983990 0.574124840 C24 C 0.103125250 0.453787160 0.610910680 C25 C 1.138382720 0.934562400 0.965600320 C26 C 1.024278800 1.020760470 0.928826840 N1 N 0.871838270 1.007407810 0.851238610 N2 N 1.073602950 0.854976640 0.916271210 N3 N 0.386232500 0.829933170 0.367222320 N4 N 0.587975690 0.677491230 0.432245640 N5 N 0.042158320 0.622100540 0.566996340 N6 N 0.243921300 0.469671770 0.632025890 O1 O 0.361252380 0.837275950 0.263278750 O2 O 0.570419640 0.679268690 0.330695760 O3 O -0.137972770 0.535742900 0.553063960 O4 O 0.071216340 0.377736820 0.620506380 O5 O 1.274884510 0.936718740 1.032916170 O6 O 1.065710840 1.094728370 0.965508500 H1 H 0.356960360 0.877618750 0.570510430 H2 H 0.576526770 0.980404140 0.700704190 H3 H 0.946201280 0.701115150 0.819859780 H4 H 0.146870620 0.780871150 0.553525140 H5 H 0.711699030 0.609613310 0.684849680 H6 H 0.325060560 0.888498050 0.450072160 H7 H 0.516556260 0.501584220 0.672680390 H8 H 0.694705470 0.609198870 0.569211600 H9 H -0.034297090 0.678297710 0.542659360 H10 H 0.317906950 0.412226720 0.656184040 H11 H 0.663040540 0.620699390 0.455767070 H12 H 0.310865580 0.886787160 0.342258410 H13 H 0.798001540 1.064819560 0.827810240 H14 H 1.150203070 0.798745490 0.941325500 #END data_TH5_00286 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 18.2109 _cell_length_b 7.4883 _cell_length_c 39.5168 _cell_angle_alpha 90.0 _cell_angle_beta 149.3775 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.274728180 0.467562430 0.755646000 C2 C 0.126853870 0.737195260 0.607261120 C3 C 0.509949600 0.584909420 0.877119440 C4 C 0.582302670 0.727824040 0.921157000 C5 C 0.157364970 0.715299050 0.679666460 C6 C 0.512542610 0.892461960 0.897602070 C7 C 0.196608480 0.572556070 0.630813680 C8 C 0.370358550 0.914358910 0.829984850 C9 C 0.138471650 0.454290980 0.723220090 C10 C 0.246944010 0.479033380 0.679124120 C11 C 0.145621280 0.772260670 0.712051740 C12 C 0.299747120 0.772612060 0.786863680 C13 C -0.043798000 0.312376700 0.684870960 C14 C 0.369632320 0.607675470 0.810461440 C15 C 0.082995650 0.301608000 0.715988280 C16 C 0.227248850 0.550364280 0.703262890 C17 C 0.107355750 0.808489720 0.631992130 C18 C -0.056606140 0.631046890 0.668847440 C19 C 0.068581750 0.619225160 0.699620180 C20 C -0.113564130 0.477010870 0.661311790 C21 C -0.304696550 0.338440000 0.620687330 C22 C -0.228273530 0.158089180 0.646493270 C23 C 0.168394180 0.587401870 0.557270790 C24 C 0.091991470 0.767768060 0.531473950 C25 C 0.728508920 1.024029530 1.010599040 C26 C 0.804932160 0.843678990 1.036401570 N1 N 0.723758750 0.712037670 0.988798610 N2 N 0.588625840 1.030964730 0.943169760 N3 N -0.104262760 0.162601810 0.676314660 N4 N -0.239413180 0.481522180 0.630674750 N5 N 0.213662220 0.506683590 0.604820140 N6 N 0.078527020 0.825603760 0.559191390 O1 O -0.273990930 0.022498640 0.640929700 O2 O -0.414067780 0.353106670 0.593635410 O3 O 0.187179930 0.521632270 0.537179830 O4 O 0.047139980 0.852276900 0.489897110 O5 O 0.787237580 1.150254430 1.046969560 O6 O 0.927336970 0.819652510 1.094268020 H1 H 0.328969370 0.339543750 0.773960010 H2 H 0.564928800 0.458012940 0.895863410 H3 H 0.317338170 1.042360040 0.812260800 H4 H 0.300805540 0.351688540 0.697024450 H5 H 0.091377710 0.900279670 0.693734130 H6 H 0.136163520 0.173508930 0.734049210 H7 H 0.053211010 0.936036930 0.613423760 H8 H -0.111452620 0.757837650 0.650432710 H9 H 0.263826400 0.387933600 0.621346860 H10 H 0.027956660 0.944644160 0.541705980 H11 H -0.290997810 0.599469860 0.613410670 H12 H -0.055095810 0.042770050 0.693069030 H13 H 0.775552230 0.593951150 1.006540530 H14 H 0.539663430 1.150653050 0.926894340 #END data_TH5_00287 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.4728 _cell_length_b 15.2761 _cell_length_c 18.4905 _cell_angle_alpha 90.0 _cell_angle_beta 43.862 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.766206790 0.788983460 0.481443330 C2 C 0.547416050 0.801695960 0.378946340 C3 C 0.773645060 0.637529210 0.542209660 C4 C 0.821690270 0.549951750 0.516954840 C5 C 0.760357990 0.765206920 0.353533020 C6 C 0.904962730 0.518329500 0.416872340 C7 C 0.464145400 0.833320980 0.479026550 C8 C 0.940272770 0.574250800 0.341941270 C9 C 0.918742130 0.837524120 0.395304560 C10 C 0.529797430 0.830763810 0.516353730 C11 C 0.920319240 0.730460190 0.296218860 C12 C 0.892404060 0.660593070 0.367524470 C13 C 1.119001440 0.943363210 0.320629880 C14 C 0.808983790 0.692272910 0.467787250 C15 C 0.976382980 0.905806460 0.408331120 C16 C 0.676935650 0.796887090 0.453795080 C17 C 0.696430740 0.767481070 0.316083140 C18 C 1.143006670 0.842537170 0.208062430 C19 C 1.002163310 0.805847190 0.295040370 C20 C 1.202269350 0.911745710 0.220546950 C21 C 1.412594530 1.019354010 0.138892040 C22 C 1.321375420 1.053991700 0.248528350 C23 C 0.240764090 0.872431480 0.509897330 C24 C 0.331979380 0.837779610 0.400265540 C25 C 0.921916830 0.370141170 0.462879320 C26 C 0.830684230 0.404780500 0.572518510 N1 N 0.789114570 0.492017100 0.589037840 N2 N 0.950422110 0.430759660 0.395165390 N3 N 1.182331100 1.012304500 0.329394000 N4 N 1.343630610 0.951058700 0.135517980 N5 N 0.316294250 0.866780020 0.538867830 N6 N 0.477605610 0.805525390 0.344995800 O1 O 1.368581890 1.113479700 0.262452390 O2 O 1.535808520 1.049974560 0.061479150 O3 O 0.112179110 0.902402080 0.566335290 O4 O 0.279381350 0.838870770 0.365371210 O5 O 0.965242860 0.295139350 0.438185600 O6 O 0.797987190 0.358635710 0.639172650 H1 H 0.701454580 0.813573660 0.559264390 H2 H 0.709245860 0.661353960 0.619909730 H3 H 1.004789880 0.549115720 0.264694520 H4 H 0.464353660 0.855410340 0.593945200 H5 H 0.985062410 0.705872250 0.218398620 H6 H 0.912845970 0.930769300 0.485463020 H7 H 0.759913330 0.743171410 0.238724560 H8 H 1.208385380 0.818549840 0.130243810 H9 H 0.254755810 0.889862520 0.611305100 H10 H 0.536329200 0.782926290 0.272892930 H11 H 1.405091940 0.928925640 0.062750580 H12 H 1.123521720 1.035842560 0.401172340 H13 H 0.729044240 0.513905870 0.661641930 H14 H 1.010634730 0.406979220 0.323220790 #END data_TH5_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,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 32.8475 _cell_length_b 12.9459 _cell_length_c 12.3683 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.636655540 0.374414450 0.620867350 C2 C 0.653615760 0.546516590 0.915287030 C3 C 0.687903620 0.226063610 0.580271760 C4 C 0.705076750 0.132125080 0.613244770 C5 C 0.631607670 0.396351760 0.816784630 C6 C 0.692503880 0.085899930 0.710145960 C7 C 0.666187310 0.592743650 0.818386930 C8 C 0.662745730 0.133566440 0.774176900 C9 C 0.591201180 0.349135240 0.622326470 C10 C 0.661389520 0.540184080 0.720172050 C11 C 0.613386730 0.288866030 0.800204840 C12 C 0.645956800 0.226275660 0.741032770 C13 C 0.522652980 0.339448130 0.554650380 C14 C 0.658551820 0.272583290 0.643955310 C15 C 0.563505150 0.367445970 0.540318380 C16 C 0.644202800 0.442661120 0.719709510 C17 C 0.636231910 0.447680620 0.914077940 C18 C 0.538345020 0.274958870 0.734223620 C19 C 0.578604990 0.302829900 0.719404340 C20 C 0.510079280 0.293229770 0.651553690 C21 C 0.438834920 0.281070530 0.586326110 C22 C 0.452608610 0.331704180 0.480174200 C23 C 0.689453010 0.749704480 0.915383980 C24 C 0.675684630 0.699060020 1.021536910 C25 C 0.739881270 -0.061029050 0.683041340 C26 C 0.753656690 -0.010386840 0.576894070 N1 N 0.734763660 0.082000300 0.552099910 N2 N 0.710409010 -0.007543580 0.739811330 N3 N 0.493504370 0.356173390 0.474598840 N4 N 0.469146960 0.266645040 0.662316990 N5 N 0.683324500 0.691157600 0.823389450 N6 N 0.658968490 0.601613630 1.011096670 O1 O 0.429175070 0.348689840 0.407114530 O2 O 0.403928060 0.255856330 0.601694860 O3 O 0.704542650 0.834706330 0.913124170 O4 O 0.679308060 0.741862930 1.107717210 O5 O 0.753961760 -0.141868260 0.714172750 O6 O 0.779217020 -0.049028770 0.519595710 H1 H 0.646431610 0.410360390 0.545520860 H2 H 0.697849600 0.261198780 0.505116540 H3 H 0.653228020 0.097137340 0.849047830 H4 H 0.671223960 0.576659260 0.645615070 H5 H 0.603611350 0.252927120 0.875555650 H6 H 0.572923080 0.403179720 0.464992550 H7 H 0.626599810 0.412589480 0.989543520 H8 H 0.528296040 0.239137810 0.808926300 H9 H 0.692546720 0.725535080 0.754066140 H10 H 0.650036730 0.569222490 1.081723900 H11 H 0.459613060 0.233200620 0.731842900 H12 H 0.502129450 0.389492420 0.404175780 H13 H 0.744155870 0.114458060 0.481928700 H14 H 0.701639610 -0.041854130 0.809584230 #END data_TH5_00289 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 12.7942 _cell_length_b 13.7631 _cell_length_c 33.1898 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.909572140 0.197481190 0.143269770 C2 C 1.063407720 -0.080220850 0.150208230 C3 C 0.930654610 0.296201860 0.076878690 C4 C 0.915677110 0.300263120 0.035090480 C5 C 0.924662120 0.024415090 0.127640620 C6 C 0.869322510 0.221889050 0.014882770 C7 C 1.109760630 -0.001848940 0.170417050 C8 C 0.837900020 0.139370840 0.036441900 C9 C 0.799172330 0.175235420 0.158268690 C10 C 1.063024940 0.090177010 0.169161380 C11 C 0.823783720 0.052432020 0.105871300 C12 C 0.852977900 0.135964520 0.077679360 C13 C 0.644150930 0.193978360 0.198533240 C14 C 0.899414360 0.214481090 0.097923710 C15 C 0.745498230 0.223720260 0.188334600 C16 C 0.971099980 0.102929360 0.147885130 C17 C 0.970267410 -0.066653010 0.128722410 C18 C 0.652744670 0.066885530 0.147902030 C19 C 0.752734760 0.096717290 0.138025580 C20 C 0.597798570 0.115600450 0.178327770 C21 C 0.435834480 0.131258970 0.218882020 C22 C 0.486612950 0.217116390 0.241017230 C23 C 1.254934720 -0.106043040 0.194632730 C24 C 1.204161400 -0.191895660 0.172491360 C25 C 0.883945260 0.306631440 -0.050831850 C26 C 0.934732580 0.392483980 -0.028695440 N1 N 0.945743900 0.380875890 0.012443380 N2 N 0.855950630 0.229054440 -0.026701990 N3 N 0.586635040 0.240323130 0.228596070 N4 N 0.496845240 0.088490790 0.189456020 N5 N 1.202395870 -0.018660220 0.191414830 N6 N 1.112599400 -0.170478890 0.152270660 O1 O 0.441801290 0.260888170 0.267382900 O2 O 0.348712420 0.103513450 0.226801680 O3 O 1.335108660 -0.114850360 0.213460820 O4 O 1.242041220 -0.272226180 0.172868670 O5 O 0.869767400 0.307392430 -0.086791010 O6 O 0.962877340 0.464767860 -0.046212530 H1 H 0.945617170 0.258420940 0.158983480 H2 H 0.966609920 0.357268070 0.092232650 H3 H 0.802093780 0.079095830 0.020509440 H4 H 1.099548320 0.150364060 0.184908030 H5 H 0.787744450 -0.008512570 0.090158840 H6 H 0.780666610 0.284480030 0.204161340 H7 H 0.935021760 -0.127805390 0.113183920 H8 H 0.616150210 0.006297980 0.132446580 H9 H 1.236784210 0.037241200 0.206159100 H10 H 1.080044990 -0.227765610 0.137825130 H11 H 0.462343230 0.032019180 0.175130670 H12 H 0.619083510 0.297042450 0.243456180 H13 H 0.979340600 0.438035150 0.026618740 H14 H 0.822588160 0.173026420 -0.041711650 #END data_TH5_00290 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.3599 _cell_length_b 8.3321 _cell_length_c 44.1717 _cell_angle_alpha 90.0 _cell_angle_beta 136.4425 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.210500430 1.122790630 0.857968210 C2 C 0.131588160 1.590007760 0.797636740 C3 C 0.362959930 1.038634250 0.904856820 C4 C 0.447800030 1.070759110 0.941075780 C5 C 0.204451620 1.415213350 0.859814880 C6 C 0.473443080 1.203999410 0.967878110 C7 C 0.105942480 1.456769350 0.770834000 C8 C 0.414273000 1.305256610 0.958488720 C9 C 0.180416650 1.117106710 0.879245030 C10 C 0.129836170 1.301879980 0.788758370 C11 C 0.257957700 1.369382130 0.907571250 C12 C 0.330666000 1.272675120 0.922676070 C13 C 0.110435930 1.010918470 0.896174500 C14 C 0.304976640 1.139192120 0.895825830 C15 C 0.132901610 0.997833460 0.874236000 C16 C 0.178761380 1.281734110 0.832964010 C17 C 0.181153920 1.568502280 0.842392840 C18 C 0.184205440 1.264457680 0.927864290 C19 C 0.206103260 1.250590680 0.906094620 C20 C 0.136073610 1.144163110 0.922974330 C21 C 0.065148260 1.040935200 0.941682930 C22 C 0.037060770 0.894974260 0.912323610 C23 C 0.029620140 1.630706370 0.705485130 C24 C 0.057720700 1.776667140 0.734847710 C25 C 0.621862210 1.139723180 1.015767370 C26 C 0.593770980 0.993770800 0.986404340 N1 N 0.508793300 0.973288040 0.951636620 N2 N 0.558467810 1.231393710 1.003556000 N3 N 0.062632480 0.894131630 0.892259880 N4 N 0.112293960 1.152249920 0.944173860 N5 N 0.056685030 1.483767880 0.726497610 N6 N 0.106357870 1.741867210 0.778417160 O1 O -0.004434150 0.788926270 0.907289470 O2 O 0.047065800 1.056474250 0.961114350 O3 O -0.013103070 1.644349680 0.666797550 O4 O 0.038417550 1.911915380 0.720624170 O5 O 0.694342770 1.171381900 1.047237730 O6 O 0.642847580 0.903840460 0.993408590 H1 H 0.190559180 1.019188890 0.837126550 H2 H 0.343766800 0.935173770 0.884317990 H3 H 0.434781420 1.408084610 0.979444410 H4 H 0.109650310 1.199544700 0.767723980 H5 H 0.277895160 1.472991590 0.928410080 H6 H 0.112732910 0.894197980 0.853567790 H7 H 0.200667730 1.672449610 0.862854320 H8 H 0.203728590 1.367115750 0.948687580 H9 H 0.037680240 1.388708340 0.706730710 H10 H 0.124398230 1.839240240 0.797361780 H11 H 0.130347110 1.247761780 0.963640710 H12 H 0.043649420 0.797212630 0.873016230 H13 H 0.491222060 0.876630690 0.932577700 H14 H 0.577933040 1.327158960 1.023209980 #END data_TH5_00291 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.3113 _cell_length_b 11.3829 _cell_length_c 13.5131 _cell_angle_alpha 90.0 _cell_angle_beta 97.6975 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.790451850 0.512325760 0.705059040 C2 C 0.730383380 0.846548240 0.566587060 C3 C 0.680754160 0.397586710 0.777679950 C4 C 0.607402600 0.343792990 0.759854970 C5 C 0.730987050 0.635230100 0.567063650 C6 C 0.565982930 0.343238380 0.663325860 C7 C 0.771805070 0.847104060 0.663113810 C8 C 0.597870350 0.396479930 0.584521690 C9 C 0.834337940 0.450549100 0.629017580 C10 C 0.792859790 0.740828830 0.711715210 C11 C 0.713795950 0.511300940 0.526410750 C12 C 0.670298820 0.449378210 0.602772670 C13 C 0.939315470 0.345437840 0.569016450 C14 C 0.711794050 0.449931720 0.699475880 C15 C 0.907092960 0.398714400 0.647542050 C16 C 0.772481960 0.635786590 0.663765820 C17 C 0.709972670 0.739716900 0.518555440 C18 C 0.824216090 0.397615020 0.454382590 C19 C 0.792844930 0.449996940 0.532312840 C20 C 0.897898880 0.344889930 0.472486150 C21 C 1.004163340 0.236507600 0.406123860 C22 C 1.049534640 0.237111540 0.511867990 C23 C 0.773136630 1.064953950 0.667131560 C24 C 0.727753880 1.064345170 0.561392410 C25 C 0.456429670 0.233837900 0.721051720 C26 C 0.501800740 0.234453780 0.826797220 N1 N 0.573454100 0.289799360 0.836001900 N2 N 0.493217660 0.288726470 0.649012680 N3 N 1.012412430 0.291955120 0.583616340 N4 N 0.932183360 0.290897860 0.396621790 N5 N 0.790885550 0.955405520 0.708054860 N6 N 0.710652330 0.954329070 0.521066450 O1 O 1.113130910 0.192624800 0.530414860 O2 O 1.029954270 0.191499720 0.336578490 O3 O 0.791783290 1.155149490 0.710930240 O4 O 0.708582550 1.154032930 0.517101760 O5 O 0.393100020 0.188448510 0.702745090 O6 O 0.476267930 0.189588040 0.896593120 H1 H 0.822659570 0.512759780 0.780116760 H2 H 0.712338140 0.397524210 0.852681320 H3 H 0.565325620 0.395563640 0.510077020 H4 H 0.824919540 0.742232700 0.786436580 H5 H 0.681588730 0.510876360 0.451352700 H6 H 0.939637430 0.398654680 0.721991350 H7 H 0.677907700 0.740260640 0.443828400 H8 H 0.792638890 0.396708740 0.379381420 H9 H 0.820796520 0.957205120 0.777754820 H10 H 0.680733820 0.955324700 0.451358500 H11 H 0.902969590 0.289800310 0.326517710 H12 H 1.043019260 0.291661970 0.652925550 H13 H 0.602667580 0.289512000 0.906112250 H14 H 0.462613510 0.287625300 0.579707990 #END data_TH5_00292 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 19.8931 _cell_length_b 19.8931 _cell_length_c 19.8931 _cell_angle_alpha 116.0253 _cell_angle_beta 116.0253 _cell_angle_gamma 116.0253 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.069681760 0.687707510 0.888464160 C2 C -0.078046040 0.518980290 0.555456620 C3 C -0.027166930 0.722252500 0.927131800 C4 C -0.130326710 0.671689000 0.889509710 C5 C -0.082309380 0.513367960 0.672000450 C6 C -0.238594200 0.547192280 0.785610750 C7 C 0.030222600 0.643475180 0.659354580 C8 C -0.243815970 0.473129500 0.719223430 C9 C 0.078142330 0.618003450 0.895928350 C10 C 0.082313780 0.703017800 0.770172270 C11 C -0.130690600 0.457299170 0.696175660 C12 C -0.141578090 0.523778470 0.756990530 C13 C 0.171013310 0.589086810 0.983915350 C14 C -0.033114320 0.648500020 0.861078660 C15 C 0.178323190 0.665923430 0.991505130 C16 C 0.026153490 0.638088320 0.776085920 C17 C -0.134340400 0.453891650 0.562263150 C18 C -0.038317720 0.416802060 0.783596860 C19 C -0.030319550 0.493281100 0.791839920 C20 C 0.062749120 0.464590170 0.880014040 C21 C 0.153406130 0.428958020 0.965850400 C22 C 0.272006110 0.565338580 1.079668140 C23 C 0.039698190 0.655083230 0.544089830 C24 C -0.078913230 0.518703570 0.430270230 C25 C -0.343874190 0.565272060 0.810034460 C26 C -0.225273410 0.701654410 0.923846530 N1 N -0.129250560 0.741938650 0.952769930 N2 N -0.338980060 0.500772130 0.751502650 N3 N 0.269274600 0.632696240 1.077633420 N4 N 0.059551550 0.391527130 0.876358870 N5 N 0.083082730 0.704621150 0.648403620 N6 N -0.126642360 0.463456710 0.447141280 O1 O 0.360978610 0.609888100 1.164568550 O2 O 0.143566300 0.359889340 0.955936840 O3 O 0.090893740 0.714231260 0.541863330 O4 O -0.126543730 0.464232100 0.333215450 O5 O -0.434625580 0.518381530 0.774737540 O6 O -0.217216950 0.768390330 0.983363920 H1 H 0.153868430 0.784512440 0.969251780 H2 H 0.056197440 0.818732960 1.007693950 H3 H -0.328074500 0.376863530 0.638924770 H4 H 0.166143000 0.799416850 0.850062960 H5 H -0.214876600 0.360494340 0.615382990 H6 H 0.262559650 0.762164990 1.072341710 H7 H -0.218130650 0.357543010 0.481297590 H8 H -0.121697810 0.320295240 0.703570380 H9 H 0.161297850 0.794559070 0.722661250 H10 H -0.204801520 0.373591320 0.371341090 H11 H -0.018015000 0.301433170 0.801914440 H12 H 0.348074440 0.722408120 1.153244220 H13 H -0.051715420 0.831997700 1.027977470 H14 H -0.417808830 0.411024260 0.676660950 #END data_TH5_00293 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 13.0482 _cell_length_b 20.7065 _cell_length_c 21.8164 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.013361510 0.405854210 0.697263320 C2 C -0.042213990 0.261759830 0.835586360 C3 C -0.085029970 0.394596740 0.594036470 C4 C -0.179777540 0.391751320 0.563923980 C5 C -0.089265570 0.356705270 0.778629020 C6 C -0.271003220 0.396262130 0.597590760 C7 C 0.049012760 0.257249860 0.801921740 C8 C -0.267576730 0.403621050 0.661405220 C9 C 0.004141370 0.469257960 0.732725950 C10 C 0.070991070 0.302863950 0.756334730 C11 C -0.155470970 0.414201870 0.759571600 C12 C -0.173736480 0.406382040 0.690759220 C13 C 0.054468560 0.574300710 0.768937210 C14 C -0.082345880 0.401864400 0.657031430 C15 C 0.074708580 0.519078740 0.733841620 C16 C 0.002124840 0.352186380 0.744902440 C17 C -0.111560950 0.311889510 0.823701730 C18 C -0.107830160 0.528102920 0.801215270 C19 C -0.087247490 0.473776280 0.766455600 C20 C -0.036753130 0.578810090 0.802607410 C21 C 0.010847400 0.687298360 0.841502700 C22 C 0.110778550 0.682357520 0.804620170 C23 C 0.101793230 0.159178690 0.859066330 C24 C 0.001852090 0.164115750 0.895941290 C25 C -0.375703320 0.386029260 0.503195160 C26 C -0.275769000 0.381082660 0.466315100 N1 N -0.186803580 0.384457970 0.500531340 N2 N -0.363520280 0.393194810 0.565748160 N3 N 0.122985210 0.625890190 0.771658060 N4 N -0.053723340 0.634624350 0.836884190 N5 N 0.115772110 0.206595420 0.815283690 N6 N -0.060941760 0.215335040 0.880500240 O1 O 0.173860230 0.725006660 0.804656020 O2 O -0.009332530 0.734068340 0.872256780 O3 O 0.163426690 0.116720870 0.867970010 O4 O -0.019784180 0.125766740 0.935561150 O5 O -0.458767380 0.383757240 0.478919430 O6 O -0.275574100 0.374682780 0.411313910 H1 H 0.084297310 0.402346030 0.671086320 H2 H -0.014859730 0.391060420 0.567545930 H3 H -0.338643620 0.407064950 0.687037820 H4 H 0.141825630 0.298934000 0.730535620 H5 H -0.226404300 0.417706100 0.785751460 H6 H 0.145556360 0.516071530 0.707943730 H7 H -0.181962170 0.314944830 0.850026550 H8 H -0.178213110 0.532076670 0.827446990 H9 H 0.181963250 0.202712130 0.791352220 H10 H -0.126510940 0.217963000 0.905186080 H11 H -0.119265730 0.638578430 0.861436070 H12 H 0.189197090 0.623327860 0.747587140 H13 H -0.121572160 0.381123600 0.475603190 H14 H -0.430043210 0.396382750 0.589442160 #END data_TH5_00294 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.8338 _cell_length_b 12.0613 _cell_length_c 21.4781 _cell_angle_alpha 90.0 _cell_angle_beta 77.0064 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.081211450 0.642047200 0.680138020 C2 C 0.262947440 0.495957590 0.606304860 C3 C 0.076312450 0.816386570 0.752507010 C4 C 0.095454500 0.925980590 0.758577120 C5 C 0.184307890 0.635652350 0.606359430 C6 C 0.135446240 0.978800710 0.706883010 C7 C 0.222955660 0.443135000 0.657996990 C8 C 0.156339250 0.922081040 0.649065570 C9 C 0.053156990 0.649650980 0.621168160 C10 C 0.163267750 0.487111410 0.683923500 C11 C 0.155225420 0.739801050 0.584466640 C12 C 0.137220770 0.813930510 0.643486430 C13 C -0.023727000 0.624365010 0.557860510 C14 C 0.097155700 0.761015700 0.695273590 C15 C -0.004957660 0.610704270 0.615633320 C16 C 0.144244280 0.582736000 0.658146000 C17 C 0.243294570 0.592812710 0.580481860 C18 C 0.075068790 0.716387190 0.512189460 C19 C 0.093221790 0.702562920 0.569379500 C20 C 0.016266010 0.677177810 0.506164890 C21 C -0.061114350 0.653597310 0.438492790 C22 C -0.104924020 0.595739590 0.495122390 C23 C 0.302139090 0.296653570 0.660350940 C24 C 0.345951420 0.354525070 0.603727220 C25 C 0.135579510 1.151303750 0.769721930 C26 C 0.091774080 1.093438160 0.826352480 N1 N 0.075832980 0.985543200 0.815190410 N2 N 0.153303250 1.087862750 0.715052590 N3 N -0.081793160 0.586666280 0.549740790 N4 N -0.004319540 0.688968920 0.449597820 N5 N 0.244441880 0.346986880 0.682166630 N6 N 0.321909120 0.449305530 0.582028560 O1 O -0.155912200 0.560856790 0.491786070 O2 O -0.075608880 0.666933690 0.387981900 O3 O 0.317369420 0.213095880 0.683886330 O4 O 0.397685850 0.319189700 0.580092930 O5 O 0.153108710 1.245586080 0.773103080 O6 O 0.072812510 1.139506660 0.876916750 H1 H 0.050115690 0.600973060 0.720333310 H2 H 0.045345000 0.776258490 0.792814620 H3 H 0.187290110 0.963728520 0.609341200 H4 H 0.132672930 0.445579490 0.723940000 H5 H 0.186324520 0.780868460 0.544271030 H6 H -0.036270770 0.569704670 0.655360200 H7 H 0.274614280 0.633056950 0.540463950 H8 H 0.105674210 0.757152010 0.471879890 H9 H 0.216081810 0.307914940 0.719492850 H10 H 0.351309530 0.486529420 0.544700430 H11 H 0.024049550 0.726943740 0.411848260 H12 H -0.111181260 0.548353010 0.586651110 H13 H 0.046949900 0.948487670 0.852943360 H14 H 0.182172810 1.127098850 0.678143820 #END data_TH5_00295 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.1585 _cell_length_b 12.4052 _cell_length_c 18.4168 _cell_angle_alpha 90.0 _cell_angle_beta 59.529 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.200459270 0.952960300 0.141132670 C2 C -0.165212180 0.967423790 0.211612880 C3 C 0.344262310 1.088687800 0.027609800 C4 C 0.374491640 1.196519630 0.003744740 C5 C 0.003561620 1.033135650 0.216024930 C6 C 0.305726870 1.279662460 0.058055920 C7 C -0.096450060 0.884279130 0.157304630 C8 C 0.206659120 1.255060450 0.136287550 C9 C 0.195026710 0.949786990 0.226006740 C10 C 0.023102020 0.875759570 0.132318910 C11 C 0.073193690 1.106833490 0.241647550 C12 C 0.177451140 1.148416440 0.159342320 C13 C 0.235525400 0.884137410 0.331674960 C14 C 0.246341610 1.065123350 0.104933670 C15 C 0.249492710 0.875665830 0.251233280 C16 C 0.072448980 0.949842360 0.161616870 C17 C -0.114498150 1.042138180 0.240996210 C18 C 0.111882730 1.042028580 0.359915540 C19 C 0.126134050 1.033077670 0.280417770 C20 C 0.166754420 0.967275020 0.385988590 C21 C 0.205291600 0.903504430 0.497445570 C22 C 0.280623800 0.812428430 0.437948420 C23 C -0.267207830 0.812638600 0.150229930 C24 C -0.342532580 0.903727470 0.209717140 C25 C 0.434582570 1.418993980 -0.043716590 C26 C 0.509906230 1.327913990 -0.103215200 N1 N 0.472255610 1.224701600 -0.073467210 N2 N 0.339048280 1.385760840 0.031739790 N3 N 0.288487150 0.811578750 0.360224100 N4 N 0.155263550 0.972626560 0.465438920 N5 N -0.150551630 0.811762650 0.129626530 N6 N -0.283755530 0.972819000 0.234834680 O1 O 0.329267570 0.746516980 0.458118940 O2 O 0.191192780 0.913480370 0.567177550 O3 O -0.307697060 0.746743840 0.123607260 O4 O -0.445772930 0.913729390 0.232646600 O5 O 0.457747240 1.512828370 -0.062035070 O6 O 0.595818920 1.345866190 -0.171107870 H1 H 0.253926180 0.888309010 0.098902770 H2 H 0.398085790 1.024930930 -0.014897580 H3 H 0.154017330 1.320026870 0.177862910 H4 H 0.075554770 0.811096000 0.090255750 H5 H 0.019719010 1.171481340 0.283877800 H6 H 0.302915750 0.811005520 0.209674770 H7 H -0.168507330 1.106196180 0.283019910 H8 H 0.058831560 1.106082820 0.402446860 H9 H -0.102014440 0.751283650 0.090382750 H10 H -0.334526410 1.032428910 0.274021670 H11 H 0.105875280 1.032230470 0.505359330 H12 H 0.338410510 0.751101870 0.321704760 H13 H 0.522752220 1.165532080 -0.113363470 H14 H 0.290239520 1.446672290 0.070286470 #END data_TH5_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 13.4164 _cell_length_b 11.7637 _cell_length_c 28.242 _cell_angle_alpha 90.0 _cell_angle_beta 142.9964 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.083827080 0.244439140 0.956468550 C2 C 0.479516370 0.386072770 1.189998730 C3 C -0.038596830 0.370181270 0.842757590 C4 C -0.010704060 0.430073220 0.811200060 C5 C 0.372729040 0.298816100 1.078768210 C6 C 0.147976210 0.432370760 0.851288610 C7 C 0.320839410 0.383772020 1.149912310 C8 C 0.278930270 0.374781860 0.922977560 C9 C 0.148425730 0.126146940 0.968299670 C10 C 0.187495470 0.338624630 1.073741940 C11 C 0.377500460 0.248691520 1.030662100 C12 C 0.250316440 0.315883090 0.953705490 C13 C 0.143877970 -0.077603560 0.959493870 C14 C 0.091348560 0.313579490 0.913543660 C15 C 0.066820410 0.023987170 0.943886040 C16 C 0.213764290 0.296513590 1.038608400 C17 C 0.505023530 0.343226440 1.153959400 C18 C 0.384350320 0.028581580 1.024111630 C19 C 0.307395700 0.128447560 1.008463320 C20 C 0.302562190 -0.075307720 0.999587020 C21 C 0.305293270 -0.285217300 0.992378650 C22 C 0.131463930 -0.287732620 0.948460820 C23 C 0.423494860 0.473584130 1.262697800 C24 C 0.597318860 0.476114170 1.306608810 C25 C 0.050219490 0.552586100 0.747682850 C26 C -0.123605810 0.550076670 0.703770580 N1 N -0.137301910 0.488565290 0.740076840 N2 N 0.170083310 0.493018060 0.817734060 N3 N 0.067124090 -0.182850530 0.936186520 N4 N 0.374522160 -0.178403200 1.013855760 N5 N 0.301159560 0.427307790 1.188016690 N6 N 0.608540520 0.431755500 1.265672160 O1 O 0.057058390 -0.375502610 0.926403130 O2 O 0.375693760 -0.370889490 1.006896850 O3 O 0.396605210 0.509647100 1.291770440 O4 O 0.715242500 0.514297640 1.372260850 O5 O 0.079147670 0.603251540 0.722416140 O6 O -0.239494330 0.598661080 0.641922880 H1 H -0.039556330 0.242652290 0.925298730 H2 H -0.161903630 0.368935860 0.811252360 H3 H 0.401295370 0.377099110 0.953539370 H4 H 0.065153130 0.337249230 1.043222110 H5 H 0.500888900 0.250481460 1.061837130 H6 H -0.056040310 0.021271900 0.912808810 H7 H 0.628351840 0.345404960 1.185505090 H8 H 0.507168910 0.029420970 1.055108550 H9 H 0.187282120 0.426218940 1.159806420 H10 H 0.723832830 0.433997120 1.295354640 H11 H 0.489079040 -0.178095630 1.042746380 H12 H -0.047493060 -0.185859520 0.907180540 H13 H -0.252561650 0.487692750 0.710455010 H14 H 0.283994330 0.495453610 0.846005230 #END data_TH5_00297 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 11.904 _cell_length_b 17.9405 _cell_length_c 25.9304 _cell_angle_alpha 90.0 _cell_angle_beta 91.3191 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.006398600 0.757785330 0.082483780 C2 C -0.182920250 0.810063420 0.217259670 C3 C 0.223818330 0.771998410 0.089360610 C4 C 0.324719180 0.750355920 0.113908460 C5 C -0.064331770 0.729569660 0.168100160 C6 C 0.323783830 0.697551400 0.153743750 C7 C -0.181988860 0.862866710 0.177424290 C8 C 0.221946610 0.666335960 0.169073850 C9 C -0.042283410 0.682732940 0.065249090 C10 C -0.121723290 0.848734510 0.132679480 C11 C 0.004666280 0.660059520 0.156207960 C12 C 0.122747840 0.688013540 0.144640920 C13 C -0.124795290 0.592764720 0.006959450 C14 C 0.123685160 0.740912410 0.104732910 C15 C -0.082719420 0.664535220 0.016431290 C16 C -0.063396270 0.782469080 0.128193210 C17 C -0.123589280 0.743069610 0.212393350 C18 C -0.084603390 0.558873980 0.096143370 C19 C -0.043224630 0.629833380 0.105156740 C20 C -0.125738310 0.539961620 0.046795180 C21 C -0.210820350 0.444751900 -0.011424660 C22 C -0.209791030 0.502596280 -0.055062520 C23 C -0.304205150 0.948302680 0.226227940 C24 C -0.305217050 0.890460940 0.269868710 C25 C 0.530958170 0.704831110 0.165076490 C26 C 0.531981660 0.762680910 0.121441200 N1 N 0.427938440 0.779957080 0.099919500 N2 N 0.426127040 0.677668690 0.177086460 N3 N -0.166538070 0.571533820 -0.041526300 N4 N -0.168368750 0.469247200 0.035642100 N5 N -0.242183320 0.928738610 0.183911320 N6 N -0.243995810 0.826448910 0.261075800 O1 O -0.244480550 0.488418780 -0.098064770 O2 O -0.246348740 0.382380120 -0.018074170 O3 O -0.354278040 1.006630240 0.228982810 O4 O -0.356121290 0.900602750 0.308984490 O5 O 0.616092000 0.684794950 0.187157880 O6 O 0.617967020 0.790847270 0.107171970 H1 H 0.007123040 0.798845230 0.051509320 H2 H 0.225468080 0.812916580 0.058564840 H3 H 0.222148640 0.625504560 0.199953400 H4 H -0.121545490 0.889981990 0.102069800 H5 H 0.003935830 0.619002980 0.187184440 H6 H -0.082369290 0.704996710 -0.014674470 H7 H -0.124861050 0.702563190 0.243456250 H8 H -0.085714730 0.517585080 0.126712400 H9 H -0.242299590 0.967400600 0.155469230 H10 H -0.245449440 0.788850570 0.290168320 H11 H -0.169591700 0.430519010 0.064021520 H12 H -0.166411750 0.609070500 -0.070678570 H13 H 0.429944670 0.818160210 0.071219140 H14 H 0.426785240 0.639601880 0.205914630 #END data_TH5_00298 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.3908 _cell_length_b 18.129 _cell_length_c 19.4401 _cell_angle_alpha 90.0 _cell_angle_beta 134.7916 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.306785490 0.733579430 0.603099640 C2 C -0.051684380 0.644809400 0.568221670 C3 C 0.384941630 0.658899450 0.529451700 C4 C 0.341122980 0.628463950 0.446552660 C5 C 0.039556010 0.708197280 0.508630820 C6 C 0.191257450 0.636689860 0.355897610 C7 C 0.098178740 0.636585560 0.658877200 C8 C 0.085053080 0.675357760 0.348047330 C9 C 0.260437090 0.814279980 0.573358290 C10 C 0.219267050 0.664425800 0.674247120 C11 C 0.029425950 0.748803000 0.435323270 C12 C 0.129258880 0.705217380 0.430234550 C13 C 0.289782850 0.946187720 0.588214080 C14 C 0.279396110 0.696977880 0.521053170 C15 C 0.349927960 0.875560930 0.626054980 C16 C 0.189690440 0.699957070 0.599449410 C17 C -0.080623250 0.680883840 0.492837810 C18 C 0.050038810 0.892022570 0.444657360 C19 C 0.110298590 0.822521310 0.482540860 C20 C 0.139914740 0.954414350 0.497562600 C21 C 0.163154970 1.090764580 0.508627650 C22 C 0.327327300 1.081752700 0.607934030 C23 C 0.011141080 0.570875820 0.724552010 C24 C -0.153029520 0.579878810 0.625238400 C25 C 0.247858840 0.566432950 0.274865880 C26 C 0.412027690 0.557416790 0.374176330 N1 N 0.442968900 0.589569930 0.450984610 N2 N 0.152658870 0.605503210 0.275373670 N3 N 0.375079950 1.009768710 0.638328050 N4 N 0.084760680 1.025704820 0.462724030 N5 N 0.121681400 0.600326970 0.731780280 N6 N -0.168624130 0.616263340 0.556171300 O1 O 0.408261400 1.134138910 0.655657710 O2 O 0.107325070 1.150657950 0.473610940 O3 O 0.040634610 0.540163350 0.791257190 O4 O -0.260309430 0.556659100 0.609198990 O5 O 0.205785070 0.540998650 0.201827890 O6 O 0.506725170 0.524464290 0.383879100 H1 H 0.423315320 0.727183320 0.673591620 H2 H 0.501239330 0.652218400 0.599285250 H3 H -0.030674370 0.681408440 0.277528160 H4 H 0.334857410 0.657765350 0.744697920 H5 H -0.087108030 0.755196800 0.364834180 H6 H 0.466078170 0.869799830 0.696298020 H7 H -0.197056000 0.686960840 0.422935720 H8 H -0.065840780 0.898997950 0.374552530 H9 H 0.229297960 0.593971830 0.797640990 H10 H -0.277449490 0.621781000 0.491098130 H11 H -0.023266330 1.032519920 0.397358400 H12 H 0.483496350 1.004702270 0.703892810 H13 H 0.551595440 0.583165900 0.515958330 H14 H 0.044845490 0.610986410 0.209415550 #END data_TH5_00299 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.8726 _cell_length_b 9.8353 _cell_length_c 21.1155 _cell_angle_alpha 90.0 _cell_angle_beta 105.1022 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.141291840 0.325817620 0.277451750 C2 C 0.080175770 0.083496760 0.107064150 C3 C 0.086651740 0.486526420 0.320718100 C4 C 0.047710350 0.499506480 0.345583490 C5 C 0.096114650 0.132212660 0.222430600 C6 C 0.022591640 0.383786820 0.354352510 C7 C 0.105295530 0.199212280 0.098294940 C8 C 0.036387180 0.254966990 0.338263460 C9 C 0.170585750 0.222956380 0.324914310 C10 C 0.125916340 0.281752220 0.152072880 C11 C 0.094804220 0.111652520 0.293679900 C12 C 0.074861630 0.243074420 0.313747450 C13 C 0.238824250 0.131026560 0.399634830 C14 C 0.100026280 0.359003000 0.304963830 C15 C 0.216976130 0.235249190 0.357573720 C16 C 0.121278900 0.248139270 0.213645460 C17 C 0.075650220 0.050193060 0.169620940 C18 C 0.166715050 0.003684130 0.375115830 C19 C 0.145422270 0.107024690 0.333697590 C20 C 0.213706840 0.015302730 0.408400640 C21 C 0.282867520 -0.084863840 0.485835840 C22 C 0.310382990 0.041904490 0.476231430 C23 C 0.090050350 0.154395590 -0.021031140 C24 C 0.062528630 0.027638890 -0.011425780 C25 C -0.032518300 0.523203540 0.396614150 C26 C -0.005003840 0.649971060 0.387003030 N1 N 0.032741400 0.625618640 0.362231190 N2 N -0.015917570 0.401454950 0.379217000 N3 N 0.285493050 0.138305030 0.433725290 N4 N 0.236837160 -0.085871880 0.450703930 N5 N 0.108904760 0.228472450 0.035206220 N6 N 0.060247940 0.004309590 0.052194170 O1 O 0.350898190 0.055626920 0.504030540 O2 O 0.300457160 -0.176741520 0.521645190 O3 O 0.094729750 0.186402350 -0.074129350 O4 O 0.044274140 -0.045949330 -0.056522590 O5 O -0.066248350 0.530247750 0.417877900 O6 O -0.015813350 0.762631490 0.400253070 H1 H 0.160823780 0.415796210 0.270631850 H2 H 0.105856450 0.576752340 0.314118850 H3 H 0.016701150 0.166035980 0.345237470 H4 H 0.145286980 0.371106810 0.144752650 H5 H 0.075271870 0.021671160 0.300494740 H6 H 0.236734040 0.324409480 0.351131960 H7 H 0.056132870 -0.039612360 0.175878100 H8 H 0.147585730 -0.086322470 0.382244590 H9 H 0.126940830 0.311708370 0.028110890 H10 H 0.042001270 -0.079573140 0.057763740 H11 H 0.219150980 -0.170045800 0.457531810 H12 H 0.304084460 0.221259890 0.427886520 H13 H 0.050529590 0.710117490 0.356158590 H14 H -0.034404550 0.318823820 0.385816680 #END data_TH5_00300 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.2456 _cell_length_b 14.2706 _cell_length_c 17.0301 _cell_angle_alpha 90.0 _cell_angle_beta 62.3542 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.694359790 0.703822750 0.888145150 C2 C 0.667327440 0.785285120 1.139963700 C3 C 0.497636550 0.635569080 0.887562210 C4 C 0.374356820 0.649276000 0.906970520 C5 C 0.631393360 0.810429570 1.014176180 C6 C 0.315499170 0.734317740 0.943690880 C7 C 0.726188610 0.700245710 1.103242900 C8 C 0.379858370 0.805740140 0.961043820 C9 C 0.757302940 0.788094730 0.828900420 C10 C 0.737555770 0.670318270 1.021420690 C11 C 0.585431540 0.861211000 0.956105000 C12 C 0.501506810 0.791623610 0.941689460 C13 C 0.907474250 0.870473810 0.701104950 C14 C 0.560471560 0.706428840 0.904901040 C15 C 0.861182320 0.786408900 0.747181530 C16 C 0.690358220 0.725235380 0.977389820 C17 C 0.619771610 0.840490930 1.094901640 C18 C 0.743416410 0.956581070 0.820662960 C19 C 0.698341990 0.873291070 0.865688270 C20 C 0.848622680 0.955516270 0.737827310 C21 C 1.000650670 1.044408330 0.607814650 C22 C 1.065122620 0.951248320 0.567588320 C23 C 0.766008160 0.670357190 1.231174910 C24 C 0.701517110 0.763511660 1.271405650 C25 C 0.120890320 0.679375110 0.947567380 C26 C 0.185363900 0.586212350 0.907348180 N1 N 0.306804610 0.580164740 0.890814690 N2 N 0.192788130 0.744901120 0.961948450 N3 N 1.011854710 0.872703190 0.618543630 N4 N 0.897852850 1.037443620 0.689682160 N5 N 0.772113030 0.647582530 1.150365890 N6 N 0.658100940 0.812318980 1.221495270 O1 O 1.155917390 0.947472410 0.496424770 O2 O 1.037720310 1.118242390 0.570157060 O3 O 0.808168230 0.620892840 1.267959440 O4 O 0.689934330 0.791651280 1.341712370 O5 O 0.014825430 0.693811360 0.965221820 O6 O 0.133010590 0.523027610 0.891502920 H1 H 0.740127860 0.637697050 0.859593470 H2 H 0.542343380 0.569475530 0.859143500 H3 H 0.333438230 0.871306970 0.989480330 H4 H 0.783282510 0.604371090 0.993575810 H5 H 0.539665920 0.927335950 0.984661960 H6 H 0.907431550 0.720955530 0.718165880 H7 H 0.574376690 0.906207620 1.123905730 H8 H 0.698551270 1.022792260 0.848502480 H9 H 0.814861220 0.586008680 1.124679040 H10 H 0.615828870 0.873561870 1.248845840 H11 H 0.856346530 1.099400810 0.715351210 H12 H 1.055354440 0.811837420 0.591181040 H13 H 0.348068550 0.518368820 0.864323860 H14 H 0.149049170 0.805931340 0.988481810 #END data_TH5_00301 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 37.3827 _cell_length_b 12.2524 _cell_length_c 20.112 _cell_angle_alpha 90.0 _cell_angle_beta 43.4899 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.070272510 0.322215900 0.597157510 C2 C 0.201363900 0.367549500 0.550527780 C3 C 0.012553530 0.491788280 0.650008240 C4 C 0.009397030 0.597819780 0.628470720 C5 C 0.158600860 0.384232140 0.502321940 C6 C 0.053763610 0.648114910 0.542218270 C7 C 0.156998670 0.317251250 0.636778080 C8 C 0.101333270 0.592432550 0.477414780 C9 C 0.093500140 0.259425390 0.507263360 C10 C 0.113208570 0.300466600 0.655683810 C11 C 0.152382940 0.415297520 0.437528770 C12 C 0.104104110 0.487806960 0.499239840 C13 C 0.101056530 0.115719310 0.416159230 C14 C 0.059657080 0.437420120 0.585647280 C15 C 0.075059800 0.163032640 0.505228840 C16 C 0.114154920 0.333845400 0.588729140 C17 C 0.201987940 0.401115830 0.483088110 C18 C 0.163841650 0.263666450 0.332635280 C19 C 0.137948180 0.309808880 0.420854550 C20 C 0.145425050 0.166009450 0.329906880 C21 C 0.155286860 0.020243180 0.231963300 C22 C 0.106684130 -0.034849580 0.326449140 C23 C 0.199005990 0.297678920 0.690495050 C24 C 0.247605340 0.352788550 0.596013930 C25 C 0.004036370 0.815817720 0.582336920 C26 C -0.044564580 0.760724440 0.676826810 N1 N -0.037107210 0.656241290 0.690824850 N2 N 0.048836810 0.753670990 0.523743300 N3 N 0.084109330 0.018659870 0.410036510 N4 N 0.170059050 0.116077510 0.242952800 N5 N 0.158094640 0.285177840 0.701798750 N6 N 0.244037600 0.382603370 0.534716810 O1 O 0.089637660 -0.118982450 0.327064110 O2 O 0.178726160 -0.017981050 0.153861630 O3 O 0.196983360 0.267619660 0.750327450 O4 O 0.286069720 0.368654870 0.577136780 O5 O 0.002877840 0.907035140 0.561253580 O6 O -0.086213230 0.806045770 0.734471210 H1 H 0.035775160 0.283106220 0.664224960 H2 H -0.022022770 0.453591290 0.716972710 H3 H 0.135446120 0.632106010 0.410844920 H4 H 0.079061420 0.261456830 0.722674550 H5 H 0.186882370 0.454405700 0.370463120 H6 H 0.040748270 0.123440710 0.571578640 H7 H 0.236529810 0.439971240 0.416540420 H8 H 0.198222850 0.301934110 0.265447530 H9 H 0.126340970 0.248741040 0.764399690 H10 H 0.276357720 0.418818720 0.472751890 H11 H 0.202147430 0.151443530 0.180063470 H12 H 0.052121440 -0.018613350 0.471719080 H13 H -0.069477340 0.620990840 0.753401650 H14 H 0.080541910 0.791056240 0.461744070 #END data_TH5_00302 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 18.3277 _cell_length_b 18.3277 _cell_length_c 18.3277 _cell_angle_alpha 108.7329 _cell_angle_beta 108.7329 _cell_angle_gamma 108.7329 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.712093930 0.444125240 0.911335130 C2 C 0.963699570 0.641771010 0.980996050 C3 C 0.708997450 0.350955880 0.992749940 C4 C 0.729500830 0.349332410 1.072553770 C5 C 0.841856990 0.587385130 1.007353850 C6 C 0.770455790 0.427433600 1.150658490 C7 C 0.922744290 0.563672150 0.902890380 C8 C 0.790952550 0.507239930 1.149041320 C9 C 0.658142490 0.492675260 0.912606890 C10 C 0.840789710 0.497120380 0.877051150 C11 C 0.787890800 0.588669060 1.055884590 C12 C 0.770489590 0.508250150 1.069992520 C13 C 0.536322890 0.519062770 0.858206330 C14 C 0.729458990 0.430007570 0.991746440 C15 C 0.577268680 0.466701060 0.846581230 C16 C 0.800828460 0.509144160 0.929108110 C17 C 0.922744290 0.653404250 1.033346770 C18 C 0.659223580 0.622988240 1.002865980 C19 C 0.699172600 0.570919520 0.990851490 C20 C 0.577279820 0.597166800 0.936307970 C21 C 0.453625110 0.628016290 0.883893320 C22 C 0.408759980 0.542458250 0.798335090 C23 C 1.046412310 0.616084870 0.872055780 C24 C 1.091281570 0.701637160 0.957622720 C25 C 0.772439470 0.347933130 1.237610960 C26 C 0.727581180 0.262377010 1.152050800 N1 N 0.710321860 0.271455150 1.077235340 N2 N 0.789658520 0.422747490 1.228535100 N3 N 0.454830660 0.495920060 0.793760890 N4 N 0.534172140 0.647221040 0.945054340 N5 N 0.965868150 0.554919650 0.852853180 N6 N 1.045200510 0.706210510 1.004150170 O1 O 0.338205980 0.518020040 0.739511700 O2 O 0.420441780 0.674849000 0.896355270 O3 O 1.079587710 0.603632380 0.825213700 O4 O 1.161843350 0.760456160 0.982074270 O5 O 0.791160470 0.349209710 1.307619820 O6 O 0.708937140 0.192374500 1.150777200 H1 H 0.680249530 0.383397170 0.850602140 H2 H 0.677291480 0.290125390 0.932659960 H3 H 0.822657670 0.567326600 1.209874810 H4 H 0.809648610 0.436912720 0.816468940 H5 H 0.819740320 0.649399820 1.116616070 H6 H 0.545002510 0.406361090 0.785871160 H7 H 0.955008300 0.714114220 1.093686290 H8 H 0.690368590 0.683571180 1.063074070 H9 H 0.937097470 0.498883520 0.796274310 H10 H 1.075582790 0.762967440 1.060380730 H11 H 0.562938730 0.703794950 1.001094790 H12 H 0.424449690 0.439696260 0.736997450 H13 H 0.680759140 0.214522060 1.021370090 H14 H 0.819236220 0.478611250 1.285473020 #END data_TH5_00303 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 18.8737 _cell_length_b 43.225 _cell_length_c 16.6973 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.412627100 0.859184280 0.542922340 C2 C 0.444037350 0.764614200 0.615617250 C3 C 0.482935380 0.901686060 0.619579610 C4 C 0.549093930 0.913591970 0.641945420 C5 C 0.480299140 0.810969650 0.547258570 C6 C 0.611395850 0.898815630 0.616929130 C7 C 0.381734660 0.779389780 0.640631260 C8 C 0.607604320 0.872117480 0.569523100 C9 C 0.419654910 0.857640260 0.451806590 C10 C 0.368806340 0.810166620 0.618696520 C11 C 0.527929990 0.831837040 0.496624520 C12 C 0.542089730 0.860521810 0.547723780 C13 C 0.386532610 0.865697740 0.314266370 C14 C 0.479675210 0.875325220 0.572783940 C15 C 0.372080450 0.869024440 0.396129420 C16 C 0.417884690 0.825772250 0.572319330 C17 C 0.493478980 0.780599030 0.568639760 C18 C 0.496743730 0.839453730 0.346069970 C19 C 0.482068200 0.842836190 0.426744520 C20 C 0.448831660 0.850919600 0.289249500 C21 C 0.417610190 0.858536510 0.146307560 C22 C 0.349363010 0.874724340 0.173712480 C23 C 0.341433150 0.732296560 0.712250220 C24 C 0.409687320 0.716111130 0.684854190 C25 C 0.685866560 0.937563330 0.687068790 C26 C 0.617616990 0.953748800 0.714478460 N1 N 0.555363770 0.940085040 0.689046080 N2 N 0.676051150 0.911461110 0.640587650 N3 N 0.340377940 0.876748780 0.255680920 N4 N 0.461059370 0.848120180 0.207219630 N5 N 0.334031160 0.762606040 0.687290840 N6 N 0.454716650 0.733982890 0.638829540 O1 O 0.306813190 0.884902660 0.126597000 O2 O 0.431923600 0.855233510 0.076361370 O3 O 0.297583790 0.719301020 0.752733380 O4 O 0.422706570 0.689632410 0.702521070 O5 O 0.743819040 0.947106610 0.705124370 O6 O 0.618708070 0.976775000 0.755376940 H1 H 0.364181940 0.870673190 0.562374210 H2 H 0.435026420 0.913301260 0.639261130 H3 H 0.656152170 0.860855060 0.550478030 H4 H 0.320411350 0.821391280 0.638377380 H5 H 0.576373260 0.820346000 0.477175150 H6 H 0.323701340 0.880501500 0.414862160 H7 H 0.541539970 0.768946880 0.549588000 H8 H 0.544816850 0.828050520 0.326071270 H9 H 0.288799040 0.772968770 0.705803470 H10 H 0.499469400 0.723006680 0.621219900 H11 H 0.505829370 0.837503220 0.188242420 H12 H 0.295167240 0.887471980 0.272835040 H13 H 0.510833270 0.951006530 0.707579910 H14 H 0.721501530 0.901044080 0.622984110 #END data_TH5_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 19.9345 _cell_length_b 43.8172 _cell_length_c 12.4757 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.679698330 0.575699410 0.648958810 C2 C 0.603300530 0.603083540 0.957070880 C3 C 0.769615240 0.532643120 0.645288850 C4 C 0.786184660 0.502371320 0.669987300 C5 C 0.608863670 0.568681610 0.807080410 C6 C 0.738812500 0.483341210 0.719268790 C7 C 0.650670400 0.622114200 0.907789000 C8 C 0.674822300 0.494563250 0.743906280 C9 C 0.616106390 0.571585290 0.582031860 C10 C 0.677209310 0.614301540 0.807469920 C11 C 0.592025590 0.540480350 0.740165910 C12 C 0.658887910 0.524469600 0.719257010 C13 C 0.541770950 0.578344550 0.432017310 C14 C 0.706345260 0.543533940 0.669884470 C15 C 0.602943350 0.584451870 0.483016230 C16 C 0.656320390 0.587746250 0.757710390 C17 C 0.582416720 0.576219800 0.906086640 C18 C 0.508146910 0.546375020 0.581633410 C19 C 0.568647200 0.552521680 0.631403800 C20 C 0.494396710 0.559316280 0.481301220 C21 C 0.415560680 0.565390020 0.328972900 C22 C 0.467456140 0.586235560 0.274986270 C23 C 0.647141870 0.658469390 1.060079710 C24 C 0.595253920 0.637620320 1.114071450 C25 C 0.818899050 0.440023780 0.721710530 C26 C 0.870795170 0.460871330 0.667732310 N1 N 0.849225240 0.490252970 0.646936140 N2 N 0.757459720 0.453389110 0.742402720 N3 N 0.525986260 0.590725190 0.332204370 N4 N 0.434214190 0.553865490 0.427676870 N5 N 0.670000440 0.648611190 0.961406460 N6 N 0.578234370 0.611747690 1.056867770 O1 O 0.457452480 0.597802880 0.188628970 O2 O 0.362327790 0.559586430 0.287583930 O3 O 0.666359650 0.681792700 1.101436650 O4 O 0.571248640 0.643571690 1.200416000 O5 O 0.831289490 0.413830600 0.744260840 O6 O 0.926424530 0.452047920 0.645321310 H1 H 0.716532780 0.590497360 0.610640190 H2 H 0.806653230 0.547184760 0.607136940 H3 H 0.638519800 0.479642520 0.782057600 H4 H 0.713854840 0.629191320 0.770013130 H5 H 0.555190490 0.525684060 0.778490840 H6 H 0.639274230 0.599213060 0.444174230 H7 H 0.545718960 0.561647080 0.944925760 H8 H 0.471131690 0.531676600 0.619094770 H9 H 0.704168570 0.662582150 0.926808720 H10 H 0.543991390 0.598231760 1.093449430 H11 H 0.399512460 0.540168260 0.462269260 H12 H 0.559702320 0.604512920 0.295624000 H13 H 0.883967030 0.503723850 0.611363730 H14 H 0.723781730 0.439374160 0.777994260 #END data_TH5_00305 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 15.4264 _cell_length_b 12.1856 _cell_length_c 32.5082 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.009654580 0.443581900 0.912030040 C2 C -0.252869740 0.394982060 0.870953390 C3 C 0.091517620 0.274134770 0.941471460 C4 C 0.123045240 0.167797140 0.934742510 C5 C -0.098434650 0.379747330 0.862480940 C6 C 0.110646740 0.116821660 0.896535590 C7 C -0.240472160 0.445960640 0.909159310 C8 C 0.066705440 0.172129060 0.865018190 C9 C 0.050973070 0.506891440 0.876484540 C10 C -0.156389690 0.463816230 0.924028960 C11 C -0.013292720 0.349241150 0.841319780 C12 C 0.035797480 0.277060690 0.871921480 C13 C 0.130522040 0.651976820 0.843429610 C14 C 0.048219940 0.328129140 0.910197210 C15 C 0.096611730 0.604308210 0.879203050 C16 C -0.086014480 0.430815640 0.900756380 C17 C -0.181198520 0.361805580 0.847574980 C18 C 0.071794590 0.502312990 0.802749320 C19 C 0.038549640 0.455826370 0.838208150 C20 C 0.118118770 0.601006310 0.805222350 C21 C 0.199543000 0.748162520 0.769363060 C22 C 0.213127540 0.804000570 0.811217300 C23 C -0.399081130 0.464072420 0.919676570 C24 C -0.412662600 0.408217450 0.877824600 C25 C 0.187171890 -0.050843520 0.920052400 C26 C 0.200747830 0.004995010 0.961907710 N1 N 0.167107750 0.109729230 0.965213360 N2 N 0.143089080 0.010981600 0.891201780 N3 N 0.177010210 0.750060540 0.844450450 N4 N 0.152980230 0.651324920 0.770437020 N5 N -0.313627350 0.477612260 0.931375470 N6 N -0.337643070 0.378868840 0.857363950 O1 O 0.252649370 0.889031210 0.814597380 O2 O 0.227760460 0.786663690 0.737875190 O3 O -0.459159310 0.493825730 0.940697900 O4 O -0.484055650 0.391424150 0.863980250 O5 O 0.213337620 -0.142342680 0.913083990 O6 O 0.238216390 -0.039987310 0.989811920 H1 H 0.019293300 0.483220590 0.941738490 H2 H 0.101462260 0.312858760 0.971160340 H3 H 0.057450980 0.131929230 0.835555540 H4 H -0.147504230 0.503345970 0.953644190 H5 H -0.022938320 0.309603910 0.811611550 H6 H 0.106579460 0.644433180 0.908627680 H7 H -0.191507450 0.322416850 0.818037300 H8 H 0.062558090 0.463524980 0.773020630 H9 H -0.305696470 0.514530780 0.959020350 H10 H -0.347616880 0.342152600 0.829830430 H11 H 0.144554510 0.615476760 0.742627590 H12 H 0.186488660 0.787834200 0.871821960 H13 H 0.176545530 0.145471280 0.992968740 H14 H 0.134629640 -0.026894530 0.863774980 #END data_TH5_00306 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.0087 _cell_length_b 18.831 _cell_length_c 19.376 _cell_angle_alpha 90.0 _cell_angle_beta 138.8795 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.915243920 0.566786870 0.641477910 C2 C 1.296736300 0.740767270 0.783293210 C3 C 1.000623640 0.447499140 0.618138070 C4 C 1.126213920 0.391236800 0.665733500 C5 C 1.200213670 0.629956210 0.792111970 C6 C 1.286330650 0.390054870 0.774930180 C7 C 1.136618510 0.741951100 0.674097990 C8 C 1.321027190 0.445134960 0.836645070 C9 C 0.873867030 0.566067420 0.701127390 C10 C 1.007732050 0.686668520 0.623837480 C11 C 1.211575230 0.564600410 0.843570140 C12 C 1.196349150 0.500462270 0.789029200 C13 C 0.687220850 0.565710530 0.723947060 C14 C 1.035941130 0.501645600 0.679635340 C15 C 0.701267950 0.566479970 0.657835780 C16 C 1.039808480 0.631141130 0.682719100 C17 C 1.328140650 0.684300510 0.842347430 C18 C 1.021663170 0.564122840 0.876340940 C19 C 1.034272930 0.564886010 0.810521840 C20 C 0.847336000 0.564533620 0.833143430 C21 C 0.662441750 0.564102250 0.861775430 C22 C 0.487042560 0.565394080 0.742155520 C23 C 1.228598730 0.856236960 0.659899750 C24 C 1.404012320 0.854936880 0.779519410 C25 C 1.386902990 0.276203410 0.765707630 C26 C 1.211508380 0.277501180 0.646085960 N1 N 1.097277930 0.335346910 0.607408320 N2 N 1.407447410 0.333057590 0.818936660 N3 N 0.516695710 0.566079930 0.684396850 N4 N 0.826863420 0.563802850 0.895926840 N5 N 1.111017020 0.799159700 0.618474520 N6 N 1.421178300 0.796869740 0.830001000 O1 O 0.334477140 0.565780390 0.701998530 O2 O 0.656002440 0.563399560 0.921273980 O3 O 1.196652210 0.903949650 0.606361610 O4 O 1.518218510 0.901561740 0.825638220 O5 O 1.498365160 0.228685520 0.809575250 O6 O 1.176852120 0.231068230 0.590291190 H1 H 0.790741690 0.567707870 0.556569720 H2 H 0.877088320 0.447904740 0.533544240 H3 H 1.445391590 0.443712020 0.921110080 H4 H 0.884231270 0.688094250 0.539267450 H5 H 1.336081070 0.563684630 0.928478030 H6 H 0.576461200 0.567389400 0.573410310 H7 H 1.452531510 0.683896450 0.926837290 H8 H 1.144750400 0.563211270 0.960975610 H9 H 0.996025630 0.800749400 0.539563530 H10 H 1.537447100 0.796746260 0.908796810 H11 H 0.941249600 0.562947100 0.974931830 H12 H 0.399833430 0.566932880 0.605693200 H13 H 0.982264190 0.335474100 0.528459690 H14 H 1.523673990 0.331472700 0.897697660 #END data_TH5_00307 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.775 _cell_length_b 19.0112 _cell_length_c 34.1176 _cell_angle_alpha 90.0 _cell_angle_beta 28.0984 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.413195400 0.798099630 0.854068140 C2 C 0.167070960 0.888264390 1.032449750 C3 C 0.821994550 0.853366850 0.705917500 C4 C 1.090732330 0.869905970 0.633037850 C5 C 0.453556070 0.815858510 0.913558580 C6 C 1.236530300 0.852638710 0.625964750 C7 C 0.021267150 0.905529890 1.039525260 C8 C 1.113741440 0.818816330 0.691764690 C9 C 0.415388440 0.719168080 0.861991660 C10 C 0.092679300 0.877672070 0.983119730 C11 C 0.683023580 0.766143130 0.840978910 C12 C 0.848422420 0.802687440 0.763474130 C13 C 0.313495150 0.596832390 0.880669030 C14 C 0.702362180 0.819984650 0.770559330 C15 C 0.291971330 0.667153570 0.874786280 C16 C 0.307492990 0.833156480 0.920645460 C17 C 0.384442290 0.843121070 0.968962250 C18 C 0.583690750 0.632601050 0.860642260 C19 C 0.561441760 0.701869380 0.854908920 C20 C 0.459276540 0.579565110 0.873601890 C21 C 0.361097350 0.452657240 0.892513310 C22 C 0.201392170 0.471573090 0.900258060 C23 C -0.280897230 0.980960470 1.162419100 C24 C -0.121158100 0.962051730 1.154663440 C25 C 1.643659190 0.903307560 0.483889310 C26 C 1.483937770 0.922228200 0.491640380 N1 N 1.220902520 0.903534870 0.566048900 N2 N 1.503333000 0.870087190 0.552347450 N3 N 0.193024500 0.542385620 0.893532680 N4 N 0.475416910 0.508936730 0.879845740 N5 N -0.193455010 0.950631510 1.103622840 N6 N 0.088971700 0.917181100 1.089921250 O1 O 0.091443670 0.427389910 0.911436000 O2 O 0.384239200 0.392714220 0.897224230 O3 O -0.469352140 1.019636110 1.216261040 O4 O -0.176509580 0.984980700 1.202037350 O5 O 1.875412790 0.916705910 0.422144230 O6 O 1.582615300 0.951396550 0.436356340 H1 H 0.299821000 0.811526300 0.859570280 H2 H 0.710920440 0.866961350 0.710758840 H3 H 1.228392150 0.805681040 0.685656380 H4 H -0.021503170 0.891373000 0.989142970 H5 H 0.796383920 0.752719240 0.835482500 H6 H 0.178650640 0.679957240 0.880343070 H7 H 0.495983970 0.830086720 0.964035250 H8 H 0.696068730 0.618671450 0.855258800 H9 H -0.300647230 0.963575980 1.109521260 H10 H 0.192373970 0.905193380 1.085596080 H11 H 0.580024980 0.495656150 0.874862100 H12 H 0.087058140 0.554044800 0.898766220 H13 H 1.118181640 0.916344760 0.570250050 H14 H 1.611192420 0.857951610 0.546328350 #END data_TH5_00308 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 24.879 _cell_length_b 24.879 _cell_length_c 19.9506 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.128687700 0.081480330 -0.063731490 C2 C 0.187019620 0.227434330 0.026536690 C3 C 0.039789610 0.087001280 -0.132161400 C4 C 0.012072890 0.109586600 -0.186430170 C5 C 0.173320530 0.168987540 -0.067977390 C6 C 0.037742410 0.146936560 -0.228179840 C7 C 0.161352150 0.190084220 0.068286930 C8 C 0.091154780 0.161741440 -0.215703210 C9 C 0.178648180 0.058590920 -0.097999680 C10 C 0.141583800 0.141901640 0.041546310 C11 C 0.176195020 0.150604940 -0.140997610 C12 C 0.118212320 0.139256950 -0.162031230 C13 C 0.245414530 -0.007558250 -0.126293850 C14 C 0.092496720 0.101838650 -0.120206910 C15 C 0.198911270 0.007119410 -0.091150640 C16 C 0.147605480 0.131570390 -0.026152130 C17 C 0.192947860 0.216642210 -0.041999360 C18 C 0.250280530 0.081858620 -0.174687090 C19 C 0.204365530 0.096008850 -0.139823090 C20 C 0.271086390 0.029792350 -0.168039810 C21 C 0.341104460 -0.036645510 -0.199164240 C22 C 0.312983130 -0.077560900 -0.153431440 C23 C 0.174282320 0.248576940 0.167667500 C24 C 0.202396040 0.289495350 0.121930030 C25 C -0.043960700 0.156683150 -0.298383190 C26 C -0.072081980 0.115770890 -0.252644720 N1 N -0.041086750 0.096034080 -0.200701610 N2 N 0.008637950 0.168386710 -0.281575850 N3 N 0.267508620 -0.058896700 -0.121179350 N4 N 0.317240000 0.013457810 -0.202045560 N5 N 0.156340760 0.202482980 0.136152750 N6 N 0.206066260 0.274832980 0.055278250 O1 O 0.329676630 -0.122773390 -0.146408370 O2 O 0.381220360 -0.047773930 -0.230250580 O3 O 0.168422050 0.256417340 0.226934150 O4 O 0.219952110 0.331428810 0.143089780 O5 O -0.066493340 0.177025810 -0.345590200 O6 O -0.118045290 0.102032160 -0.261741210 H1 H 0.108728680 0.052438490 -0.031266710 H2 H 0.019548990 0.058122670 -0.100148660 H3 H 0.110654650 0.190690620 -0.248326020 H4 H 0.121775840 0.113258700 0.074300570 H5 H 0.196155020 0.179649200 -0.173458080 H6 H 0.179345690 -0.022098760 -0.058964720 H7 H 0.212882820 0.245823910 -0.073882780 H8 H 0.270461030 0.110467790 -0.207132310 H9 H 0.137898320 0.175896950 0.166927790 H10 H 0.224690880 0.302192230 0.025753070 H11 H 0.336219520 0.039990380 -0.232381630 H12 H 0.249414740 -0.086306200 -0.091216510 H13 H -0.060159360 0.069119840 -0.170985520 H14 H 0.026640230 0.195410900 -0.312162360 #END data_TH5_00309 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 26.6977 _cell_length_b 10.8023 _cell_length_c 18.0695 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.587425470 0.543572020 0.255832050 C2 C 0.732894620 0.694485460 0.206513130 C3 C 0.576147290 0.305139870 0.243493030 C4 C 0.591027790 0.186806700 0.266419990 C5 C 0.674972590 0.587298620 0.285829810 C6 C 0.628622620 0.173495890 0.319990440 C7 C 0.695300010 0.707800640 0.152943870 C8 C 0.651377240 0.278503920 0.350688140 C9 C 0.574034550 0.604847820 0.329474070 C10 C 0.647259250 0.660421200 0.166098870 C11 C 0.657003280 0.518938670 0.354975340 C12 C 0.636466010 0.394948440 0.327741970 C13 C 0.523935880 0.719192380 0.416478130 C14 C 0.598802530 0.408283320 0.274075790 C15 C 0.530397680 0.668188990 0.345819280 C16 C 0.637310260 0.600635050 0.232163100 C17 C 0.722489310 0.633778860 0.273296460 C18 C 0.605627550 0.641566720 0.453013080 C19 C 0.611698010 0.591517300 0.383140900 C20 C 0.561531770 0.705889670 0.470047100 C21 C 0.511649060 0.823116520 0.562237370 C22 C 0.470465160 0.837692890 0.503553990 C23 C 0.753242640 0.818934840 0.068684970 C24 C 0.794427950 0.804338390 0.127365950 C25 C 0.622378590 -0.055421190 0.314589720 C26 C 0.581197680 -0.040839650 0.255901000 N1 N 0.569423610 0.079816170 0.237373740 N2 N 0.642250430 0.054030520 0.341145850 N3 N 0.480688410 0.783891790 0.435834350 N4 N 0.553518240 0.758126380 0.539604580 N5 N 0.707315940 0.768834480 0.087315240 N6 N 0.780140470 0.743050990 0.191088540 O1 O 0.431972200 0.892437220 0.516120100 O2 O 0.507462970 0.865697930 0.623696750 O3 O 0.760750820 0.870654980 0.010508770 O4 O 0.836250270 0.843884070 0.118074850 O5 O 0.636224070 -0.155756690 0.335736490 O6 O 0.560737400 -0.129026960 0.228146450 H1 H 0.558193360 0.553925090 0.214176600 H2 H 0.547007860 0.314424580 0.201990150 H3 H 0.680444330 0.267179420 0.392120690 H4 H 0.618424270 0.671218680 0.124263930 H5 H 0.686237850 0.508591240 0.396627480 H6 H 0.501063520 0.679013250 0.304751280 H7 H 0.751858320 0.623970310 0.314401190 H8 H 0.634500530 0.631796900 0.494881200 H9 H 0.680550340 0.779163970 0.048107840 H10 H 0.807672480 0.734140650 0.229247840 H11 H 0.580334120 0.749272980 0.578866200 H12 H 0.453208530 0.794264070 0.397724930 H13 H 0.542228830 0.087959990 0.198629580 H14 H 0.669348230 0.042948640 0.379777650 #END data_TH5_00310 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.3799 _cell_length_b 10.9166 _cell_length_c 28.0914 _cell_angle_alpha 90.0 _cell_angle_beta 34.6538 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.457027180 1.208508380 0.952176160 C2 C 0.688254420 1.036302850 0.743225740 C3 C 0.452995320 1.446760240 0.958162140 C4 C 0.471349050 1.557565580 0.919682320 C5 C 0.576388220 1.144411960 0.805682310 C6 C 0.509106980 1.556978060 0.842634110 C7 C 0.650496230 1.036885900 0.820273550 C8 C 0.528552800 1.445584980 0.803984070 C9 C 0.408197010 1.142543790 0.955967630 C10 C 0.575173700 1.091693350 0.890366660 C11 C 0.526907180 1.207419840 0.809581250 C12 C 0.510227070 1.336646070 0.842394000 C13 C 0.297441050 1.030254700 1.018240430 C14 C 0.472399430 1.337234670 0.919582320 C15 C 0.334406870 1.087171600 1.025368890 C16 C 0.538562470 1.144998850 0.882869000 C17 C 0.650730680 1.090524100 0.736187260 C18 C 0.409964230 1.085983070 0.871192220 C19 C 0.446024230 1.141950850 0.878779470 C20 C 0.335200810 1.029659150 0.941191480 C21 C 0.222800780 0.913900520 1.001776230 C22 C 0.181437910 0.914549080 1.086179320 C23 C 0.764031240 0.925451760 0.759504720 C24 C 0.805397790 0.924822940 0.675098780 C25 C 0.509813150 1.784063440 0.839119170 C26 C 0.468456530 1.784706920 0.923519370 N1 N 0.453110420 1.670488970 0.955866890 N2 N 0.526253850 1.669351680 0.806613480 N3 N 0.223104850 0.973124940 1.086217000 N4 N 0.296252800 0.971967320 0.936960630 N5 N 0.690015960 0.981886330 0.824407320 N6 N 0.763155470 0.980747230 0.675157360 O1 O 0.117052990 0.867026900 1.147871990 O2 O 0.192869260 0.865857280 0.993155730 O3 O 0.794419180 0.879676260 0.768056910 O4 O 0.870253440 0.878537190 0.613327750 O5 O 0.526609000 1.877573970 0.804016280 O6 O 0.450804060 1.878753700 0.958729280 H1 H 0.427668650 1.208962250 1.012086130 H2 H 0.423759380 1.448229110 1.017807660 H3 H 0.557777900 1.446145470 0.744340580 H4 H 0.546461390 1.091650330 0.949721600 H5 H 0.556270420 1.206960290 0.749668650 H6 H 0.304666620 1.087115640 1.085300290 H7 H 0.680473970 1.089569570 0.676256210 H8 H 0.438685150 1.085003620 0.811834410 H9 H 0.663488170 0.981587110 0.879633570 H10 H 0.791162930 0.979614930 0.619104330 H11 H 0.322784120 0.970798040 0.881735240 H12 H 0.195105780 0.972802760 1.142268250 H13 H 0.425848110 1.672373910 1.011500700 H14 H 0.553515400 1.670389590 0.750974270 #END data_TH5_00311 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 15.4719 _cell_length_b 12.1644 _cell_length_c 21.9014 _cell_angle_alpha 90.0 _cell_angle_beta 47.7284 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.721086530 0.775692870 0.037674220 C2 C 0.839818690 0.446190430 0.017241550 C3 C 0.871107200 0.934507100 -0.019757720 C4 C 0.977955640 0.981109060 -0.087957320 C5 C 0.826895370 0.607896500 -0.039468760 C6 C 1.046798190 0.929839380 -0.165288670 C7 C 0.770973440 0.497457250 0.094573140 C8 C 1.008866050 0.831912640 -0.174500650 C9 C 0.658661480 0.764698510 0.005943520 C10 C 0.729968350 0.604680740 0.104720530 C11 C 0.848494400 0.680805760 -0.105443780 C12 C 0.903298590 0.786476230 -0.106865740 C13 C 0.502150670 0.783024740 0.007750000 C14 C 0.834330510 0.837839790 -0.029394990 C15 C 0.546645580 0.799423830 0.045508410 C16 C 0.757928010 0.659257220 0.038002060 C17 C 0.867731930 0.502090020 -0.050026610 C18 C 0.684394680 0.696821350 -0.109229010 C19 C 0.727626470 0.713332420 -0.071526400 C20 C 0.570989110 0.731748460 -0.069578330 C21 C 0.412890530 0.748250230 -0.071339750 C22 C 0.337479460 0.804417610 0.013371480 C23 C 0.781050770 0.333163260 0.156653030 C24 C 0.856478110 0.277005310 0.071936330 C25 C 1.198082320 1.075101300 -0.229267130 C26 C 1.122672150 1.131260500 -0.144552060 N1 N 1.019103130 1.078398310 -0.081625570 N2 N 1.152461840 0.979081530 -0.231426620 N3 N 0.389844790 0.816444880 0.044943310 N4 N 0.523193910 0.717111090 -0.104851980 N5 N 0.745354840 0.438779700 0.159766590 N6 N 0.878708510 0.339465430 0.009966950 O1 O 0.239425760 0.835634430 0.049456360 O2 O 0.377670170 0.732691240 -0.105834860 O3 O 0.755136320 0.287702130 0.216054720 O4 O 0.893416230 0.184762940 0.060755670 O5 O 1.290622000 1.112681550 -0.289445290 O6 O 1.152390410 1.215623090 -0.134149050 H1 H 0.667555300 0.815556010 0.097805900 H2 H 0.818474830 0.974856760 0.039835100 H3 H 1.062820080 0.792883690 -0.234632420 H4 H 0.676737540 0.643623200 0.164844200 H5 H 0.902025450 0.640935070 -0.165572760 H6 H 0.492636180 0.839201880 0.105377740 H7 H 0.921081430 0.461656290 -0.109628100 H8 H 0.736962010 0.657210860 -0.169080480 H9 H 0.695720630 0.474729220 0.215986210 H10 H 0.928513130 0.301375760 -0.045503190 H11 H 0.571868560 0.680209390 -0.160682800 H12 H 0.339093360 0.853587470 0.100799950 H13 H 0.970349830 1.116362750 -0.026167250 H14 H 1.203129810 0.943007080 -0.287657470 #END data_TH5_00312 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 52.652 _cell_length_b 11.3033 _cell_length_c 17.6499 _cell_angle_alpha 90.0 _cell_angle_beta 150.5344 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.335564280 1.001558530 0.217951520 C2 C 0.302213300 1.160346320 0.347576180 C3 C 0.386348690 1.128250450 0.251823700 C4 C 0.431560810 1.190737800 0.351936570 C5 C 0.359430940 1.065885150 0.407502620 C6 C 0.471760740 1.197052660 0.509374080 C7 C 0.262012940 1.154028230 0.190139610 C8 C 0.466789940 1.140890030 0.566862330 C9 C 0.356962000 0.880074220 0.295022780 C10 C 0.270723990 1.103235470 0.141480930 C11 C 0.409962540 1.013245900 0.509323460 C12 C 0.422034860 1.079409530 0.467248720 C13 C 0.364395160 0.667961440 0.312659900 C14 C 0.381762690 1.073081250 0.309527130 C15 C 0.340545510 0.771759840 0.225039430 C16 C 0.319158350 1.059558100 0.249781760 C17 C 0.351168220 1.115876330 0.456525740 C18 C 0.420982610 0.784393130 0.540071550 C19 C 0.397233410 0.886399460 0.452744040 C20 C 0.404592490 0.674274690 0.470094380 C21 C 0.414139690 0.455933400 0.495646120 C22 C 0.370103970 0.449017270 0.323182160 C23 C 0.201149240 1.251077920 0.120998000 C24 C 0.245189000 1.258009180 0.293466730 C25 C 0.524966560 1.318656130 0.560449110 C26 C 0.480927310 1.311746250 0.387980170 N1 N 0.438163600 1.247940690 0.299773380 N2 N 0.516036040 1.260175630 0.604750590 N3 N 0.349341520 0.556554850 0.247834670 N4 N 0.427208520 0.568784580 0.552807910 N5 N 0.213941300 1.199366940 0.085804400 N6 N 0.291813370 1.211596530 0.390778870 O1 O 0.354909360 0.355853380 0.258788790 O2 O 0.435637600 0.368533340 0.574939140 O3 O 0.158463140 1.288374790 0.023706420 O4 O 0.239195470 1.301093660 0.339864680 O5 O 0.564483140 1.371650090 0.650273990 O6 O 0.483750960 1.358993570 0.334112090 H1 H 0.304305010 0.996647980 0.095531680 H2 H 0.355459420 1.123900390 0.130145850 H3 H 0.498137780 1.146322560 0.688929780 H4 H 0.239341390 1.098783510 0.019332070 H5 H 0.441219150 1.018159840 0.631740550 H6 H 0.309462380 0.765896160 0.103248260 H7 H 0.382023670 1.121197810 0.578123630 H8 H 0.452133300 0.788303970 0.662023250 H9 H 0.184532190 1.195424580 -0.028282210 H10 H 0.320465920 1.216786980 0.504074570 H11 H 0.456287130 0.571937700 0.666614340 H12 H 0.320360070 0.550589490 0.134259400 H13 H 0.409460640 1.244175560 0.186359270 H14 H 0.545395120 1.265520080 0.718720630 #END data_TH5_00313 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 20.4514 _cell_length_b 11.1256 _cell_length_c 17.2096 _cell_angle_alpha 90.0 _cell_angle_beta 130.6231 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.139684940 0.118601120 0.953843320 C2 C 0.080376470 -0.259141280 0.898768500 C3 C 0.223831000 0.196417650 1.139703730 C4 C 0.298702330 0.190363620 1.242949340 C5 C 0.177665490 -0.092008350 0.961345700 C6 C 0.365233020 0.111321410 1.273866460 C7 C 0.013845110 -0.180100400 0.867848030 C8 C 0.356960810 0.038248160 1.201571000 C9 C 0.176563410 0.144003960 0.901671360 C10 C 0.029569870 -0.056227170 0.883913050 C11 C 0.262813650 -0.027684960 1.011061380 C12 C 0.282846590 0.044790170 1.099828890 C13 C 0.191368450 0.244628120 0.790135160 C14 C 0.216196390 0.123977050 1.068855590 C15 C 0.150635220 0.233416550 0.830917650 C16 C 0.111014550 -0.012824610 0.930371690 C17 C 0.162704630 -0.214395230 0.945785630 C18 C 0.283758150 0.075244060 0.892773830 C19 C 0.243212380 0.064816240 0.932641180 C20 C 0.257894790 0.165581490 0.821046190 C21 C 0.276275630 0.265610350 0.707534680 C22 C 0.203396760 0.352199810 0.673670220 C23 C -0.089557810 -0.348676910 0.801876490 C24 C -0.016672330 -0.435265450 0.835757650 C25 C 0.453380960 0.176025950 1.454770330 C26 C 0.380496110 0.262606700 1.420902870 N1 N 0.309675900 0.261368380 1.317458250 N2 N 0.438554380 0.108251720 1.377349740 N3 N 0.167734570 0.333149420 0.718612560 N4 N 0.296603920 0.180021030 0.778489100 N5 N -0.067039500 -0.228551810 0.821380700 N6 N 0.061838410 -0.381663520 0.881269450 O1 O 0.179315200 0.431127580 0.612079840 O2 O 0.312920110 0.272413190 0.674170920 O3 O -0.161307000 -0.383771040 0.761120270 O4 O -0.027695650 -0.542499770 0.823240370 O5 O 0.518818500 0.168209520 1.542971300 O6 O 0.385206770 0.326915060 1.480889230 H1 H 0.087950980 0.180060060 0.929800900 H2 H 0.172709880 0.257913340 1.116571290 H3 H 0.408841720 -0.022634410 1.226306500 H4 H -0.022380130 0.004188640 0.859692130 H5 H 0.314543090 -0.089151290 1.035100280 H6 H 0.099204340 0.295070930 0.806475470 H7 H 0.213758330 -0.276352030 0.969429110 H8 H 0.335323840 0.014515450 0.916187760 H9 H -0.115728540 -0.172579330 0.798633800 H10 H 0.109241050 -0.439847540 0.903187680 H11 H 0.344745470 0.123610020 0.800075150 H12 H 0.119786970 0.390893270 0.695545490 H13 H 0.262173000 0.318874420 1.296288260 H14 H 0.487144030 0.051610810 1.400831610 #END data_TH5_00314 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.8165 _cell_length_b 12.1793 _cell_length_c 14.2241 _cell_angle_alpha 90.0 _cell_angle_beta 82.5164 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.799019320 0.195739720 0.474156380 C2 C 0.608430060 0.380316590 0.374191950 C3 C 0.758943470 0.044165860 0.600458990 C4 C 0.717139100 -0.053617520 0.624016400 C5 C 0.689820920 0.218346530 0.377846100 C6 C 0.674003690 -0.104216950 0.558002270 C7 C 0.651566460 0.430917890 0.440202830 C8 C 0.672625530 -0.057084240 0.468363070 C9 C 0.851835410 0.163619060 0.382598340 C10 C 0.714216300 0.374597270 0.475118960 C11 C 0.719187400 0.102095820 0.351982560 C12 C 0.714048470 0.039438340 0.445698580 C13 C 0.973300490 0.145413440 0.273985750 C14 C 0.757263180 0.090128020 0.511831360 C15 C 0.933623250 0.179893960 0.361764380 C16 C 0.733034160 0.269038060 0.443978060 C17 C 0.627897450 0.273340530 0.343023500 C18 C 0.847308110 0.078654290 0.229663570 C19 C 0.808621870 0.112931680 0.316462950 C20 C 0.930164950 0.094821130 0.207968770 C21 C 1.053349200 0.073676060 0.092929810 C22 C 1.100601840 0.129101360 0.165247250 C23 C 0.569700460 0.600251740 0.439509690 C24 C 0.522440670 0.544815570 0.367202930 C25 C 0.630606050 -0.254737160 0.670561150 C26 C 0.677854050 -0.199302550 0.742879740 N1 N 0.716849560 -0.103370610 0.712339130 N2 N 0.633289170 -0.201387930 0.584461960 N3 N 1.055633260 0.159835030 0.249420550 N4 N 0.972072490 0.061833890 0.121534340 N5 N 0.630145360 0.537415140 0.469234950 N6 N 0.546589090 0.439397570 0.341356870 O1 O 1.172000170 0.144458950 0.149168340 O2 O 1.085383160 0.042840990 0.016609910 O3 O 0.554740040 0.692272170 0.468033870 O4 O 0.468100560 0.590645150 0.335495260 O5 O 0.593835930 -0.338967500 0.688223210 O6 O 0.680441270 -0.237342230 0.820796660 H1 H 0.832559870 0.235087100 0.525486010 H2 H 0.792152450 0.082671850 0.652076400 H3 H 0.639048110 -0.096914480 0.417779100 H4 H 0.747231760 0.414513020 0.526204210 H5 H 0.685643620 0.062755990 0.300652210 H6 H 0.967574280 0.218974440 0.412369060 H7 H 0.594132030 0.234917550 0.291903200 H8 H 0.814475400 0.039408220 0.178058970 H9 H 0.660759350 0.575029430 0.516875970 H10 H 0.514898730 0.403925690 0.293665750 H11 H 0.941729030 0.025174200 0.073143390 H12 H 1.087587130 0.196256590 0.296371340 H13 H 0.747723200 -0.067774810 0.760759160 H14 H 0.601871400 -0.238878840 0.537537210 #END data_TH5_00315 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 15.4814 _cell_length_b 27.8126 _cell_length_c 17.7219 _cell_angle_alpha 129.1854 _cell_angle_beta 88.5013 _cell_angle_gamma 42.3397 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.897503750 0.116891920 0.880140950 C2 C 0.395455620 0.430473610 0.984604140 C3 C 1.421504860 -0.162670050 0.599058210 C4 C 1.513243180 -0.164167170 0.584754580 C5 C 0.455624380 0.449261990 1.114986310 C6 C 1.228178990 0.076518680 0.802875840 C7 C 0.680506530 0.189795900 0.766491510 C8 C 0.851083190 0.318949630 1.035522910 C9 C 0.539709860 0.371523680 1.192273000 C10 C 0.853664510 0.078685200 0.722954140 C11 C 0.369928860 0.562333980 1.283821630 C12 C 0.763031320 0.318610760 1.047941650 C13 C 0.134884780 0.632229560 1.567543340 C14 C 1.048608620 0.077491640 0.829429400 C15 C 0.481566500 0.380412540 1.269242530 C16 C 0.741197520 0.208145270 0.896474720 C17 C 0.283245060 0.560307060 1.159421890 C18 C -0.088875460 0.862040290 1.705715310 C19 C 0.254121970 0.612648750 1.410791760 C20 C -0.150191930 0.872920560 1.785667980 C21 C -0.580792040 1.152902350 2.182686380 C22 C -0.268508770 0.889238190 1.943741430 C23 C 0.631763660 0.159201080 0.621931960 C24 C 0.319523130 0.422842770 0.860850530 C25 C 1.693807630 -0.161341710 0.560828440 C26 C 2.006093210 -0.425011020 0.321871910 N1 N 1.884510960 -0.400617940 0.357337180 N2 N 1.332307190 0.065620220 0.779863410 N3 N 0.061624250 0.652625930 1.657096820 N4 N -0.490618690 1.118883430 2.079638330 N5 N 0.783179010 0.067526840 0.597730030 N6 N 0.230973030 0.533765500 1.020260450 O1 O -0.310620660 0.890279120 2.003849520 O2 O -0.883037200 1.373589530 2.441852980 O3 O 0.736051750 0.041508580 0.467040790 O4 O 0.163710230 0.524777180 0.904984370 O5 O 1.761633300 -0.154490210 0.556080340 O6 O 2.334107220 -0.637841650 0.118023290 H1 H 1.119156710 -0.070256440 0.710537260 H2 H 1.644310710 -0.350096600 0.429087600 H3 H 0.632557940 0.504149430 1.203240040 H4 H 1.074057510 -0.107717780 0.553503540 H5 H 0.148270990 0.749482790 1.453421100 H6 H 0.700384850 0.195290310 1.102116660 H7 H 0.062291940 0.746540780 1.327674940 H8 H -0.311420900 1.049561700 1.876294630 H9 H 0.988611940 -0.106390740 0.439370760 H10 H 0.024736920 0.707439660 1.176900450 H11 H -0.699156130 1.294418040 2.239638370 H12 H 0.264793580 0.480546720 1.502070290 H13 H 2.093463110 -0.576041650 0.198176980 H14 H 1.129542630 0.237818510 0.935744620 #END data_TH5_00316 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 16.6784 _cell_length_b 10.6317 _cell_length_c 18.9444 _cell_angle_alpha 90.0 _cell_angle_beta 81.7567 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.737124450 0.092071650 0.259793420 C2 C 0.902459390 0.301872750 0.108422230 C3 C 0.705806420 0.180696220 0.388876350 C4 C 0.675429790 0.280236190 0.433329210 C5 C 0.771652630 0.267339280 0.177444910 C6 C 0.645961270 0.388899680 0.403921750 C7 C 0.931927540 0.193208070 0.137827090 C8 C 0.646840880 0.398138340 0.330030740 C9 C 0.666220300 0.065505870 0.219023640 C10 C 0.880734630 0.121356060 0.187364030 C11 C 0.682587440 0.293177130 0.205367800 C12 C 0.676931480 0.299457440 0.286545370 C13 C 0.566444830 -0.058578520 0.170658570 C14 C 0.706451740 0.190596500 0.316006140 C15 C 0.631490570 -0.050347630 0.209752970 C16 C 0.801174410 0.158479800 0.206904340 C17 C 0.821765790 0.338802620 0.128520950 C18 C 0.572528320 0.167087010 0.150900890 C19 C 0.636700030 0.174364910 0.189560550 C20 C 0.536979640 0.050082570 0.141246800 C21 C 0.432749790 -0.072731220 0.090024510 C22 C 0.465029550 -0.191765410 0.122241700 C23 C 1.068135530 0.223703430 0.068043700 C24 C 1.035856000 0.342749450 0.035836310 C25 C 0.612628000 0.486399270 0.523477640 C26 C 0.644915680 0.367366520 0.555691750 N1 N 0.673399200 0.275105160 0.507104730 N2 N 0.616315970 0.485602110 0.450138850 N3 N 0.529253450 -0.172984250 0.159726590 N4 N 0.472177070 0.037508250 0.102749240 N5 N 1.012599820 0.159998380 0.116302520 N6 N 0.955514270 0.370490000 0.059336650 O1 O 0.436019790 -0.294204220 0.115087950 O2 O 0.376838550 -0.075998530 0.056041360 O3 O 1.137240370 0.188838210 0.052059470 O4 O 1.078070280 0.407073170 -0.006973950 O5 O 0.586016230 0.574116630 0.560002150 O6 O 0.645211680 0.355918480 0.619054330 H1 H 0.760039740 0.007577460 0.282658150 H2 H 0.728473080 0.096989730 0.412181160 H3 H 0.623887860 0.482668980 0.307806870 H4 H 0.904149660 0.037399270 0.209810440 H5 H 0.659677830 0.377672310 0.182499580 H6 H 0.653840690 -0.135035030 0.232298390 H7 H 0.799555850 0.423077930 0.105437550 H8 H 0.549260770 0.250630920 0.127909510 H9 H 1.034744160 0.081753620 0.137077500 H10 H 0.935099520 0.449191880 0.037647590 H11 H 0.450235380 0.115153730 0.081192480 H12 H 0.549874150 -0.252276420 0.180640900 H13 H 0.694485290 0.197237330 0.529117560 H14 H 0.594832830 0.564667390 0.429681330 #END data_TH5_00317 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.8598 _cell_length_b 16.3242 _cell_length_c 21.9707 _cell_angle_alpha 90.0 _cell_angle_beta 127.346 _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 0.399228660 0.000259220 0.807119910 C2 C 0.167771920 0.233201520 0.750755430 C3 C 0.361226530 -0.083474500 0.696024540 C4 C 0.378204740 -0.086994060 0.637741760 C5 C 0.372110330 0.145965790 0.775442880 C6 C 0.443043970 -0.020657590 0.625679890 C7 C 0.102935280 0.166866880 0.762819730 C8 C 0.490968200 0.049268590 0.671886510 C9 C 0.564271460 0.019961330 0.877111820 C10 C 0.173483820 0.089645460 0.781310020 C11 C 0.519226530 0.123030050 0.784796880 C12 C 0.473782440 0.052232410 0.729278350 C13 C 0.799251470 0.005588640 1.005423740 C14 C 0.408828900 -0.014224660 0.741363010 C15 C 0.648342700 -0.020337230 0.946754640 C16 C 0.307154690 0.079510640 0.787527200 C17 C 0.303229570 0.222387720 0.757169870 C18 C 0.778083330 0.112409010 0.922622670 C19 C 0.629226790 0.086419740 0.865029530 C20 C 0.864087590 0.071928350 0.993364360 C21 C 1.109336930 0.060212260 1.125055920 C22 C 1.038309660 -0.012458170 1.138267370 C23 C -0.110709230 0.253687870 0.737953670 C24 C -0.039690290 0.326354190 0.724730550 C25 C 0.414468560 -0.092552330 0.518289800 C26 C 0.343428240 -0.165218740 0.531499250 N1 N 0.332120370 -0.155308740 0.590415640 N2 N 0.457719960 -0.026805780 0.567048930 N3 N 0.888977710 -0.032875400 1.076681150 N4 N 1.014572640 0.095636720 1.053321110 N5 N -0.031888300 0.180416610 0.755844480 N6 N 0.093716220 0.308917270 0.732481000 O1 O 1.108712070 -0.048872180 1.198387920 O2 O 1.238921830 0.084331200 1.174165040 O3 O -0.227220870 0.260576940 0.732966030 O4 O -0.097044260 0.393780990 0.708717140 O5 O 0.430944210 -0.093266040 0.468667930 O6 O 0.300702910 -0.226470180 0.492877600 H1 H 0.348810080 -0.051320730 0.816499630 H2 H 0.310897500 -0.135162170 0.704886400 H3 H 0.541016270 0.100285110 0.662070900 H4 H 0.122348750 0.038696480 0.790532750 H5 H 0.569636660 0.174614040 0.775416640 H6 H 0.599233870 -0.071757930 0.956680690 H7 H 0.352482860 0.274141500 0.747720290 H8 H 0.829353920 0.163697670 0.913878340 H9 H -0.080056910 0.133092420 0.764396580 H10 H 0.139183900 0.357396420 0.723603240 H11 H 1.062953220 0.143444680 1.045462100 H12 H 0.843710030 -0.080873260 1.086242010 H13 H 0.285072840 -0.203690040 0.598431530 H14 H 0.504333640 0.020615710 0.557649330 #END data_TH5_00318 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 14.9136 _cell_length_b 12.299 _cell_length_c 33.2225 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.514719010 0.902240210 0.346063040 C2 C 0.746263530 0.810060360 0.415523180 C3 C 0.430137280 0.749060030 0.307589730 C4 C 0.382811900 0.650792940 0.309635120 C5 C 0.586953340 0.823131420 0.405297800 C6 C 0.368080440 0.600724780 0.346959450 C7 C 0.760995720 0.860131460 0.378199930 C8 C 0.400661270 0.648869510 0.382277150 C9 C 0.461621990 0.973657690 0.375216200 C10 C 0.688047050 0.891805130 0.354344460 C11 C 0.487456450 0.809578430 0.415139970 C12 C 0.447305280 0.745858840 0.379985730 C13 C 0.381600010 1.131933970 0.397992000 C14 C 0.462061780 0.796018620 0.342594020 C15 C 0.429315300 1.077160560 0.367842890 C16 C 0.601711940 0.873290650 0.367906640 C17 C 0.658566770 0.791610400 0.429032130 C18 C 0.399845170 0.976979450 0.442531380 C19 C 0.446866470 0.923501090 0.412608670 C20 C 0.366873670 1.081869860 0.435317220 C21 C 0.283691820 1.242666820 0.460538860 C22 C 0.299826710 1.297511450 0.419651180 C23 C 0.925899900 0.849023410 0.386997310 C24 C 0.909761240 0.794162610 0.427882380 C25 C 0.285725390 0.448669270 0.314731620 C26 C 0.301869440 0.503512760 0.273843930 N1 N 0.349212210 0.600021320 0.275277690 N2 N 0.320676530 0.503031100 0.347579690 N3 N 0.347594780 1.236336620 0.392129500 N4 N 0.319070690 1.139356260 0.464434660 N5 N 0.849342930 0.876886270 0.365956650 N6 N 0.820804860 0.779900700 0.438258270 O1 O 0.272493610 1.387742410 0.412298950 O2 O 0.242903130 1.287198380 0.487247820 O3 O 1.000423210 0.866315160 0.374336510 O4 O 0.970838620 0.765736190 0.449281770 O5 O 0.245307160 0.364008340 0.317720110 O6 O 0.274909400 0.464538310 0.242766940 H1 H 0.526175850 0.941173010 0.317041100 H2 H 0.441173770 0.787151620 0.278545060 H3 H 0.388894050 0.609441370 0.411017990 H4 H 0.700185380 0.930501980 0.325498700 H5 H 0.476006730 0.770645790 0.444162500 H6 H 0.440346820 1.116644590 0.339053740 H7 H 0.647896580 0.752793680 0.457972660 H8 H 0.388078340 0.938953570 0.471530120 H9 H 0.861035570 0.912962160 0.339072890 H10 H 0.811219310 0.743652690 0.465277990 H11 H 0.307902070 1.104250770 0.491538560 H12 H 0.357704770 1.273542100 0.365327490 H13 H 0.359336880 0.635206250 0.248105350 H14 H 0.309515460 0.465909930 0.374313650 #END data_TH5_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 19.8752 _cell_length_b 14.8514 _cell_length_c 19.5273 _cell_angle_alpha 90.0 _cell_angle_beta 118.9065 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.228703990 1.017703390 0.237736330 C2 C 0.195089020 1.229370390 0.073566680 C3 C 0.366743000 0.952226290 0.318226960 C4 C 0.444209290 0.968196310 0.371749810 C5 C 0.238286870 1.174000870 0.203995070 C6 C 0.468637460 1.055029100 0.401610060 C7 C 0.170658350 1.142539420 0.043705730 C8 C 0.415625490 1.125982960 0.377976890 C9 C 0.188598430 1.054027280 0.281940030 C10 C 0.180202380 1.071117360 0.094511950 C11 C 0.273913070 1.178406860 0.292998220 C12 C 0.339278160 1.109630160 0.325126720 C13 C 0.102380030 1.053202820 0.335814780 C14 C 0.314805560 1.022640040 0.295213720 C15 C 0.133640630 1.010196400 0.293718510 C16 C 0.213813800 1.087012430 0.174080520 C17 C 0.229088820 1.244874600 0.154266130 C18 C 0.182514860 1.183954480 0.353462550 C19 C 0.213068430 1.141018540 0.311852010 C20 C 0.126803740 1.140037660 0.365670430 C21 C 0.039082770 1.143247670 0.422607590 C22 C 0.012325640 1.048125100 0.389899560 C23 C 0.124971560 1.195553490 -0.092137250 C24 C 0.151741220 1.290673190 -0.059424690 C25 C 0.603171530 1.002978850 0.481881200 C26 C 0.576412360 0.907858310 0.449165550 N1 N 0.498912990 0.899635950 0.396868140 N2 N 0.546234360 1.067842790 0.454710640 N3 N 0.046844220 1.012052540 0.349355690 N4 N 0.094154600 1.180266210 0.407187960 N5 N 0.137136870 1.130202420 -0.036956730 N6 N 0.184456060 1.298406990 0.020887060 O1 O -0.035525900 1.008117340 0.399194330 O2 O 0.013532930 1.182480660 0.459163360 O3 O 0.095428480 1.179533820 -0.161267690 O4 O 0.144509440 1.353898040 -0.101300160 O5 O 0.669392040 1.019404760 0.528049090 O6 O 0.620340220 0.845037590 0.468070660 H1 H 0.209707770 0.950185670 0.214516040 H2 H 0.348428080 0.884757030 0.295466060 H3 H 0.435131930 1.192949820 0.401443170 H4 H 0.161093760 1.004155240 0.070795640 H5 H 0.292906820 1.245927210 0.316212620 H6 H 0.114336940 0.942972490 0.270854800 H7 H 0.247798770 1.312348020 0.176780510 H8 H 0.201023750 1.251170660 0.376820910 H9 H 0.119205710 1.067866270 -0.059383570 H10 H 0.201815150 1.361476790 0.041588900 H11 H 0.111222800 1.242964890 0.429108040 H12 H 0.028631270 0.949342900 0.328147700 H13 H 0.482132380 0.836572740 0.375803150 H14 H 0.564733770 1.130186250 0.476779210 #END data_TH5_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 19.7568 _cell_length_b 14.751 _cell_length_c 24.9701 _cell_angle_alpha 90.0 _cell_angle_beta 128.1761 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.318637820 1.249636240 0.281728240 C2 C 0.370736770 1.414953030 0.445551080 C3 C 0.199755980 1.305120150 0.157841440 C4 C 0.170573450 1.373182030 0.108886410 C5 C 0.382008700 1.381557090 0.357033780 C6 C 0.219624720 1.451934530 0.125358260 C7 C 0.321688510 1.336199800 0.429081530 C8 C 0.297908270 1.462708680 0.190802770 C9 C 0.408413840 1.230220640 0.303315060 C10 C 0.302796880 1.279906400 0.376195570 C11 C 0.409418100 1.395385010 0.312213800 C12 C 0.326230390 1.395200990 0.238812360 C13 C 0.526265520 1.140015800 0.328278390 C14 C 0.277091260 1.316305320 0.222310300 C15 C 0.442310700 1.146120190 0.307452570 C16 C 0.332870020 1.302662610 0.340533200 C17 C 0.400948550 1.437497870 0.409153800 C18 C 0.540467870 1.303703820 0.340420560 C19 C 0.457555480 1.309115050 0.319819250 C20 C 0.575319320 1.218766920 0.344754860 C21 C 0.699088440 1.129473830 0.371249530 C22 C 0.645353200 1.043205070 0.353202630 C23 C 0.307790200 1.366927360 0.519563130 C24 C 0.361514680 1.453204090 0.537601080 C25 C 0.112111290 1.514259490 0.009220400 C26 C 0.058374190 1.427992230 -0.008822120 N1 N 0.093103370 1.365328300 0.043173150 N2 N 0.188121130 1.517883350 0.075081260 N3 N 0.563510680 1.056960260 0.333313030 N4 N 0.658536370 1.209512990 0.365232970 N5 N 0.292965320 1.316409990 0.466628270 N6 N 0.387984660 1.468961120 0.498536050 O1 O 0.673111470 0.968846130 0.356303550 O2 O 0.771607950 1.126987420 0.389373720 O3 O 0.280647560 1.345221660 0.549740340 O4 O 0.379122390 1.503383680 0.582800390 O5 O 0.089124140 1.574389930 -0.031537300 O6 O -0.009387640 1.416254270 -0.064609600 H1 H 0.280497830 1.188400290 0.268922010 H2 H 0.161295990 1.244417600 0.144567720 H3 H 0.335387260 1.523934000 0.203031420 H4 H 0.264773720 1.219098340 0.363852600 H5 H 0.447558150 1.456622080 0.325024330 H6 H 0.404879980 1.084742500 0.294812830 H7 H 0.438869040 1.498613920 0.422313220 H8 H 0.578983580 1.364250330 0.353291010 H9 H 0.257474820 1.259758660 0.455322830 H10 H 0.423327640 1.526054470 0.511013180 H11 H 0.694739300 1.265783750 0.377293390 H12 H 0.528870380 0.999492550 0.321585120 H13 H 0.056969200 1.308841380 0.030529560 H14 H 0.222833930 1.575131340 0.086224060 #END data_TH5_00321 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 12.1224 _cell_length_b 13.5533 _cell_length_c 17.8625 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.862134530 0.466935190 0.091242200 C2 C 1.163028190 0.609832740 0.159327400 C3 C 0.878628410 0.294592590 0.027948040 C4 C 0.913576200 0.196331200 0.033646630 C5 C 1.019011680 0.489632470 0.175564550 C6 C 0.964434790 0.162935730 0.099414460 C7 C 1.112168830 0.643230910 0.093561580 C8 C 0.980401760 0.227767310 0.159551380 C9 C 0.788389390 0.477105810 0.160227900 C10 C 1.014072000 0.599352520 0.068799010 C11 C 0.956260310 0.405130740 0.212959910 C12 C 0.945663640 0.324629300 0.153453600 C13 C 0.625583010 0.518687210 0.230451690 C14 C 0.894711090 0.358084590 0.087567440 C15 C 0.682243620 0.514417840 0.162153990 C16 C 0.968061580 0.523089240 0.109678890 C17 C 1.115845180 0.532521310 0.200403340 C18 C 0.784015600 0.447603350 0.293758750 C19 C 0.839340930 0.443653440 0.226115460 C20 C 0.676443380 0.485298520 0.296220380 C21 C 0.511004450 0.526585660 0.371681000 C22 C 0.455290570 0.563164840 0.299634630 C23 C 1.258225570 0.768709500 0.073755520 C24 C 1.313946320 0.732116580 0.145796700 C25 C 0.986290760 -0.005351440 0.046903400 C26 C 0.930585030 0.031234260 -0.025144970 N1 N 0.899378090 0.129298510 -0.024771410 N2 N 0.997899830 0.064606880 0.102628970 N3 N 0.518490660 0.555606600 0.235506600 N4 N 0.617016720 0.490931100 0.362910940 N5 N 1.161993630 0.720319380 0.054474510 N6 N 1.260509810 0.655628680 0.181875070 O1 O 0.362768700 0.596112390 0.299487420 O2 O 0.464891320 0.529042530 0.431553600 O3 O 1.296317990 0.835114380 0.036868870 O4 O 1.398468150 0.768026410 0.168924550 O5 O 1.017546640 -0.089414540 0.053929880 O6 O 0.915440590 -0.022345290 -0.078147580 H1 H 0.822589380 0.492905080 0.040103380 H2 H 0.839341920 0.319699010 -0.023210720 H3 H 1.019860420 0.201171020 0.210213280 H4 H 0.975366900 0.625757870 0.017812890 H5 H 0.995811430 0.379166730 0.264098320 H6 H 0.642122360 0.540455960 0.111564760 H7 H 1.155877450 0.507224190 0.251240830 H8 H 0.822638320 0.421949730 0.344994110 H9 H 1.126216740 0.745235550 0.006877430 H10 H 1.298191470 0.632302970 0.229258730 H11 H 0.652663090 0.467091380 0.410869340 H12 H 0.480686470 0.580000380 0.188478750 H13 H 0.862791500 0.152346300 -0.072626450 H14 H 1.034754820 0.039418700 0.149762700 #END data_TH5_00322 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 21.6276 _cell_length_b 11.9464 _cell_length_c 16.99 _cell_angle_alpha 90.0 _cell_angle_beta 139.9659 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.151582440 0.600870080 0.639669600 C2 C 0.408499680 0.742220990 0.789697330 C3 C 0.081181990 0.422570440 0.504517070 C4 C 0.095214000 0.310835370 0.495893090 C5 C 0.325185590 0.605021620 0.786494550 C6 C 0.182710430 0.257467210 0.597497850 C7 C 0.321005000 0.795591720 0.688096300 C8 C 0.256267150 0.315779210 0.707831310 C9 C 0.174468820 0.596661670 0.749923960 C10 C 0.235160030 0.753148090 0.635576990 C11 C 0.313514330 0.502101950 0.827711650 C12 C 0.241815520 0.426038810 0.715546020 C13 C 0.150210130 0.628145110 0.864701170 C14 C 0.154160220 0.479502700 0.613758320 C15 C 0.118688120 0.638954860 0.756016680 C16 C 0.237532350 0.658487020 0.684708010 C17 C 0.410245310 0.646349990 0.838891660 C18 C 0.293775110 0.532175410 0.959335310 C19 C 0.262125230 0.543200730 0.851714470 C20 C 0.237709240 0.574784330 0.966308750 C21 C 0.216794010 0.604727240 1.089367460 C22 C 0.120944140 0.663185270 0.978062110 C23 C 0.402791540 0.939527310 0.686659320 C24 C 0.498638900 0.881055050 0.797953880 C25 C 0.126055200 0.081121250 0.480748900 C26 C 0.030209020 0.139586980 0.369441930 N1 N 0.024042240 0.249636550 0.387972960 N2 N 0.193534930 0.146255310 0.584793880 N3 N 0.096767210 0.669269390 0.875724840 N4 N 0.266268100 0.565905240 1.072555500 N5 N 0.322644680 0.890720580 0.642173550 N6 N 0.492134420 0.787340400 0.838994720 O1 O 0.070658920 0.700956130 0.980510740 O2 O 0.246353640 0.593778720 1.184537800 O3 O 0.398361560 1.022273660 0.641716640 O4 O 0.574060350 0.915078160 0.845724360 O5 O 0.140873620 -0.014987850 0.476896010 O6 O -0.034822090 0.092191410 0.272851290 H1 H 0.083548970 0.642370360 0.560665760 H2 H 0.013177750 0.463105800 0.425322530 H3 H 0.323727340 0.273690370 0.785939810 H4 H 0.167813090 0.795092720 0.556938870 H5 H 0.381551620 0.460608300 0.906716220 H6 H 0.050842110 0.680407210 0.677889160 H7 H 0.478361020 0.605670060 0.917561020 H8 H 0.361397820 0.491014920 1.038519220 H9 H 0.260013880 0.930171970 0.568829000 H10 H 0.555868450 0.749704080 0.912383880 H11 H 0.329290590 0.527575790 1.146688200 H12 H 0.033423370 0.708019470 0.803113650 H13 H -0.039527520 0.287062880 0.313813660 H14 H 0.256328340 0.106598800 0.657381730 #END data_TH5_00323 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.1269 _cell_length_b 18.2316 _cell_length_c 24.784 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.868469660 0.966518820 0.556463210 C2 C 0.537733830 0.886052090 0.534497000 C3 C 0.892468360 1.090715200 0.606900300 C4 C 0.875767830 1.131232110 0.654244000 C5 C 0.699503790 0.907559340 0.588387070 C6 C 0.823717210 1.098721880 0.698725740 C7 C 0.589784470 0.918559520 0.490014870 C8 C 0.788309740 1.025661660 0.695909690 C9 C 0.930221880 0.899391900 0.577742050 C10 C 0.697430540 0.945692360 0.494902910 C11 C 0.772137520 0.906351110 0.638785890 C12 C 0.805116220 0.986070620 0.649026780 C13 C 1.073399440 0.808250540 0.581871410 C14 C 0.857262950 1.018639200 0.604465040 C15 C 1.027232960 0.870465720 0.557546520 C16 C 0.751647790 0.940127180 0.543824990 C17 C 0.593273080 0.880640510 0.583915330 C18 C 0.923073500 0.805406360 0.646551670 C19 C 0.878075390 0.866820870 0.622303050 C20 C 1.021345660 0.775736970 0.626350580 C21 C 1.166498210 0.680275400 0.632692610 C22 C 1.223518760 0.715891090 0.583966360 C23 C 0.425479370 0.897896820 0.432380550 C24 C 0.368455300 0.862291780 0.481111000 C25 C 0.840325840 1.213265670 0.752112850 C26 C 0.897337420 1.248881120 0.703383230 N1 N 0.909631140 1.204047810 0.658828950 N2 N 0.808800380 1.141071930 0.744995860 N3 N 1.171016060 0.776903460 0.563120310 N4 N 1.070177550 0.713918160 0.649281930 N5 N 0.531440590 0.922780730 0.441640230 N6 N 0.430615090 0.859803700 0.527806570 O1 O 1.308230930 0.691947440 0.565410070 O2 O 1.203716280 0.626668150 0.654736350 O3 O 0.380369110 0.903547760 0.389158190 O4 O 0.275832130 0.838287440 0.478489270 O5 O 0.824432190 1.246373190 0.793574390 O6 O 0.928932130 1.311663520 0.704244330 H1 H 0.908941220 0.991796610 0.521874570 H2 H 0.932849620 1.116399190 0.572696290 H3 H 0.748100520 1.001014730 0.730572030 H4 H 0.736976670 0.970759850 0.460221130 H5 H 0.731659060 0.881071830 0.673372020 H6 H 1.068187690 0.895215360 0.523133520 H7 H 0.552235940 0.855373800 0.618100680 H8 H 0.883436350 0.779817270 0.681001770 H9 H 0.567959430 0.946110010 0.409161100 H10 H 0.391956380 0.836188630 0.559573200 H11 H 1.033540140 0.689837080 0.681430620 H12 H 1.209550610 0.799775480 0.531024960 H13 H 0.947326350 1.228274410 0.627034150 H14 H 0.771332600 1.118343460 0.777446880 #END data_TH5_00324 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 19.7408 _cell_length_b 11.3957 _cell_length_c 13.5502 _cell_angle_alpha 90.0 _cell_angle_beta 119.0439 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.423203260 1.250138610 0.745236520 C2 C 0.479451100 1.584784410 0.913892660 C3 C 0.534294710 1.136027960 0.736256600 C4 C 0.607250620 1.082827120 0.795444710 C5 C 0.479500280 1.373703090 0.914005750 C6 C 0.646717810 1.082832310 0.913778560 C7 C 0.439981840 1.584780420 0.795560000 C8 C 0.613271530 1.136041330 0.973047760 C9 C 0.378196300 1.188374810 0.795515070 C10 C 0.420234510 1.478344160 0.736332280 C11 C 0.496245670 1.250149800 0.964239090 C12 C 0.541246720 1.188352480 0.913965830 C13 C 0.272717820 1.082880040 0.795708160 C14 C 0.501707500 1.188345180 0.795418080 C15 C 0.306169290 1.136070060 0.736437080 C16 C 0.439961350 1.373698760 0.795459190 C17 C 0.499214610 1.478352420 0.973126830 C18 C 0.385139140 1.136090790 0.973225470 C19 C 0.417733260 1.188383430 0.914063070 C20 C 0.312181900 1.082891900 0.914041410 C21 C 0.205309760 0.974140480 0.919778630 C22 C 0.162077340 0.974131220 0.790149610 C23 C 0.438068600 1.802359920 0.789905140 C24 C 0.481312550 1.802364420 0.919535760 C25 C 0.757366790 0.974097800 0.919343880 C26 C 0.714134590 0.974100450 0.789713580 N1 N 0.642703680 1.028888250 0.739956210 N2 N 0.719157920 1.028899750 0.969184680 N3 N 0.200280520 1.028938690 0.740304300 N4 N 0.276727270 1.028965760 0.969533780 N5 N 0.421481540 1.692698750 0.740110340 N6 N 0.497932580 1.692706690 0.969336200 O1 O 0.099159550 0.929225610 0.736189370 O2 O 0.178415520 0.929224650 0.973812960 O3 O 0.420034140 1.892199340 0.735903110 O4 O 0.499314270 1.892207030 0.973532490 O5 O 0.820296350 0.929227820 0.973309690 O6 O 0.741049260 0.929243240 0.735679520 H1 H 0.392513700 1.250137330 0.653223500 H2 H 0.504227460 1.135534960 0.644653360 H3 H 0.644310160 1.135561230 1.064650250 H4 H 0.389683150 1.479313600 0.644729390 H5 H 0.526934690 1.250160490 1.056252120 H6 H 0.275133970 1.135575250 0.644834440 H7 H 0.529765140 1.479328410 1.064729740 H8 H 0.415202580 1.135616070 1.064828890 H9 H 0.392976130 1.694092530 0.654657980 H10 H 0.526436860 1.694105000 1.054788470 H11 H 0.304527790 1.028269920 1.054986840 H12 H 0.171080320 1.028238760 0.654852460 H13 H 0.614907790 1.028200780 0.654503190 H14 H 0.748359780 1.028206960 1.054636650 #END data_TH5_00325 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 20.8847 _cell_length_b 16.63 _cell_length_c 16.5311 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.797442890 0.222597750 0.745474300 C2 C 0.778410820 0.379350350 0.539610860 C3 C 0.842663220 0.078968050 0.720014600 C4 C 0.893568110 0.031574050 0.692161520 C5 C 0.840523930 0.313392090 0.642627790 C6 C 0.949244150 0.068159700 0.662350060 C7 C 0.722734640 0.342767700 0.569423240 C8 C 0.954072700 0.152177340 0.660358200 C9 C 0.830650400 0.275789980 0.808140620 C10 C 0.726160630 0.291179570 0.636302380 C11 C 0.900483050 0.290308200 0.690301080 C12 C 0.903604140 0.198500280 0.687963860 C13 C 0.847050610 0.340179050 0.936781180 C14 C 0.847827990 0.161848460 0.717830730 C15 C 0.810940480 0.289415110 0.886823280 C16 C 0.784747430 0.276741660 0.672492990 C17 C 0.837573490 0.364386310 0.576646050 C18 C 0.922345640 0.362631420 0.827168410 C19 C 0.886425970 0.312444450 0.778274740 C20 C 0.902724010 0.376769300 0.906968760 C21 C 0.922238420 0.444844080 1.038174120 C22 C 0.861249330 0.404763300 1.070831440 C23 C 0.656101390 0.409058490 0.464641270 C24 C 0.717094180 0.449128130 0.431977840 C25 C 0.998990000 -0.064412110 0.634472920 C26 C 0.937996890 -0.104490140 0.667124280 N1 N 0.890836940 -0.052190520 0.693011900 N2 N 0.998688590 0.018680320 0.635261660 N3 N 0.829322650 0.355936530 1.016533520 N4 N 0.937169120 0.426819790 0.958781160 N5 N 0.664915780 0.359365490 0.530708330 N6 N 0.772766930 0.430236550 0.472962200 O1 O 0.842803450 0.415458910 1.139199100 O2 O 0.954609020 0.488919660 1.079338900 O3 O 0.604276510 0.420468110 0.434400570 O4 O 0.716085380 0.493912870 0.374518430 O5 O 1.043834060 -0.103178420 0.609926700 O6 O 0.932022690 -0.176646900 0.669773410 H1 H 0.754149830 0.194151560 0.768654200 H2 H 0.799775220 0.050047120 0.742976210 H3 H 0.997381830 0.179898060 0.637161290 H4 H 0.682775350 0.263162320 0.658904040 H5 H 0.943773250 0.318757840 0.667116970 H6 H 0.767918380 0.261386510 0.910493730 H7 H 0.880386700 0.393012470 0.553095220 H8 H 0.965517710 0.391253490 0.804682040 H9 H 0.624298900 0.333387340 0.551557410 H10 H 0.812562730 0.457088460 0.450750790 H11 H 0.977482890 0.453666400 0.938106830 H12 H 0.789224740 0.329944820 1.038912910 H13 H 0.850930530 -0.079473790 0.714358220 H14 H 1.039196250 0.044235240 0.613561050 #END data_TH5_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 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.9235 _cell_length_b 37.3305 _cell_length_c 12.8275 _cell_angle_alpha 90.0 _cell_angle_beta 146.0787 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.382318080 0.834368870 0.944393290 C2 C 0.381565160 0.947331510 1.010686600 C3 C 0.231155990 0.804862840 0.631642350 C4 C 0.158428010 0.803829900 0.436658790 C5 C 0.378298270 0.897459710 0.886316750 C6 C 0.154284230 0.827588640 0.344952940 C7 C 0.385712140 0.923573310 1.102397650 C8 C 0.222862520 0.852405830 0.448133990 C9 C 0.460678530 0.830259090 1.005813950 C10 C 0.386139900 0.886523380 1.085629120 C11 C 0.374649430 0.878339990 0.774673120 C12 C 0.294397660 0.853244060 0.640528890 C13 C 0.597557120 0.806036990 1.177188260 C14 C 0.298549780 0.829441890 0.732400750 C15 C 0.530608410 0.806369500 1.136629510 C16 C 0.382450550 0.873658460 0.978189700 C17 C 0.377843400 0.934065820 0.902110380 C18 C 0.522323080 0.853913710 0.953141030 C19 C 0.456529460 0.854061660 0.913947830 C20 C 0.593417300 0.829797210 1.085493290 C21 C 0.734307250 0.805939160 1.257831850 C22 C 0.738843910 0.779911740 1.358284690 C23 C 0.389293740 0.973868630 1.234922500 C24 C 0.384742530 0.999895190 1.134441300 C25 C 0.009642630 0.802307490 0.035812000 C26 C 0.014178670 0.776282620 0.136271390 N1 N 0.088727320 0.779594440 0.328467100 N2 N 0.080698960 0.825618650 0.150819290 N3 N 0.669479760 0.782508670 1.307813680 N4 N 0.661461890 0.828536810 1.130191580 N5 N 0.389322970 0.937950140 1.208913710 N6 N 0.381297690 0.983972990 1.031270950 O1 O 0.798994030 0.758751220 1.473104130 O2 O 0.790669180 0.806457950 1.288938860 O3 O 0.392597960 0.984262790 1.329711700 O4 O 0.384243880 1.031972570 1.145497830 O5 O -0.051902080 0.802248310 -0.131881750 O6 O -0.043591320 0.754543610 0.052272610 H1 H 0.385541500 0.815895410 1.015704950 H2 H 0.233720200 0.786352310 0.701271990 H3 H 0.219008250 0.870679980 0.375781350 H4 H 0.389362060 0.868361700 1.157191230 H5 H 0.371426850 0.896815690 0.703368190 H6 H 0.534443270 0.787864860 1.208400940 H7 H 0.374652280 0.952687370 0.831695320 H8 H 0.519749060 0.872195570 0.882950170 H9 H 0.392343350 0.921123610 1.275970890 H10 H 0.378321710 1.001459480 0.965859870 H11 H 0.659377580 0.845532960 1.065105530 H12 H 0.673379960 0.765191800 1.375176320 H13 H 0.090784270 0.762271300 0.392728590 H14 H 0.076775210 0.842606340 0.082633140 #END data_TH5_00327 loop_ _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 14.7903 _cell_length_b 16.9153 _cell_length_c 12.1307 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.480006610 0.710509410 0.035883500 C2 C 0.737842270 0.771338800 -0.105311770 C3 C 0.392086070 0.821431860 0.138940260 C4 C 0.351093640 0.896028960 0.133958060 C5 C 0.575206400 0.771388350 -0.105390030 C6 C 0.351093910 0.938707700 0.034900900 C7 C 0.737842910 0.728658050 -0.006257640 C8 C 0.392088940 0.906835090 -0.059276410 C9 C 0.432416590 0.666824930 -0.057933920 C10 C 0.655836800 0.707301920 0.043330740 C11 C 0.480008340 0.789495450 -0.147443580 C12 C 0.432395880 0.833172560 -0.053633040 C13 C 0.351133820 0.561279850 -0.146473730 C14 C 0.432393980 0.790416000 0.045602620 C15 C 0.392118100 0.593158960 -0.052293410 C16 C 0.575206790 0.728632110 -0.006155460 C17 C 0.655835710 0.792708530 -0.154886950 C18 C 0.392126640 0.678555150 -0.250512810 C19 C 0.432419510 0.709579230 -0.157171740 C20 C 0.351139240 0.603955450 -0.245532860 C21 C 0.267347090 0.497164970 -0.341429050 C22 C 0.267344020 0.450414460 -0.232915030 C23 C 0.905485740 0.726594120 -0.001553770 C24 C 0.905485130 0.773356190 -0.110059920 C25 C 0.267315160 1.049578970 0.121348760 C26 C 0.267321280 1.002828650 0.229864370 N1 N 0.309536160 0.930011440 0.225595130 N2 N 0.309537820 1.012686840 0.033709000 N3 N 0.309574250 0.487302190 -0.145278520 N4 N 0.309587910 0.569970130 -0.337172060 N5 N 0.820994570 0.708654220 0.040150280 N6 N 0.820993470 0.791326370 -0.151735600 O1 O 0.232746350 0.386001650 -0.225360120 O2 O 0.232738160 0.471706630 -0.424272320 O3 O 0.974707730 0.707095200 0.043628750 O4 O 0.974706200 0.792824510 -0.155269710 O5 O 0.232741710 1.114002560 0.113800400 O6 O 0.232761060 1.028306300 0.312727390 H1 H 0.480008520 0.677322650 0.112906710 H2 H 0.391709110 0.788878850 0.216027090 H3 H 0.391716140 0.940360110 -0.135548960 H4 H 0.656586620 0.674264520 0.120011760 H5 H 0.480013690 0.822681670 -0.224467230 H6 H 0.391739730 0.559637240 0.023982110 H7 H 0.656584830 0.825745150 -0.231568750 H8 H 0.391757990 0.711104340 -0.327603030 H9 H 0.822071130 0.677829700 0.111678180 H10 H 0.822068180 0.822149820 -0.223264420 H11 H 0.309049070 0.600089340 -0.409291030 H12 H 0.309037630 0.455782390 -0.074332970 H13 H 0.309009150 0.899896850 0.297717970 H14 H 0.309001340 1.044208290 -0.037235270 #END data_TH5_00328 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.1947 _cell_length_b 11.625 _cell_length_c 16.6845 _cell_angle_alpha 90.0 _cell_angle_beta 61.3597 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.072286470 0.240690530 0.242978580 C2 C 0.027959680 -0.109126350 0.308788890 C3 C 0.134167400 0.306480990 0.275856780 C4 C 0.176832550 0.290825280 0.259089110 C5 C 0.079123150 0.033679150 0.213320510 C6 C 0.202611420 0.204324200 0.199127630 C7 C 0.002180000 -0.022626540 0.368748600 C8 C 0.185751720 0.133386290 0.155873450 C9 C 0.078604350 0.255506850 0.146309660 C10 C 0.015063320 0.092716910 0.350651490 C11 C 0.119995430 0.080600350 0.132007340 C12 C 0.143609390 0.149425160 0.172812520 C13 C 0.070719750 0.343450100 0.024595950 C14 C 0.117784210 0.236084150 0.232880960 C15 C 0.061805340 0.342362390 0.115952750 C16 C 0.053297490 0.120335280 0.273389630 C17 C 0.066650310 -0.080377110 0.230665670 C18 C 0.113385360 0.169265700 -0.004030080 C19 C 0.104428530 0.168847150 0.086240050 C20 C 0.096495950 0.256945370 -0.035364250 C21 C 0.089579370 0.343552810 -0.163630900 C22 C 0.061341360 0.438312690 -0.097946220 C23 C -0.051770000 -0.165777640 0.469951670 C24 C -0.023527000 -0.260537220 0.404271710 C25 C 0.264679370 0.256679420 0.223357610 C26 C 0.236438400 0.351432070 0.289048760 N1 N 0.194929330 0.359375890 0.300619960 N2 N 0.244866410 0.191810560 0.184467910 N3 N 0.054598740 0.428986200 -0.009508290 N4 N 0.104529790 0.261410830 -0.125659320 N5 N -0.036045890 -0.055148440 0.445626680 N6 N 0.013890770 -0.222709080 0.329472710 O1 O 0.046213190 0.515249350 -0.122366770 O2 O 0.097982810 0.341555670 -0.242777320 O3 O -0.085306210 -0.187116620 0.537911750 O4 O -0.033530370 -0.360823920 0.417517740 O5 O 0.301560350 0.240510050 0.207199320 O6 O 0.249789300 0.414197030 0.327627510 H1 H 0.052240580 0.307949590 0.289603490 H2 H 0.114483960 0.373696670 0.322391890 H3 H 0.205978980 0.066676390 0.109579410 H4 H -0.005127940 0.159018850 0.397508360 H5 H 0.140038890 0.013334980 0.085386320 H6 H 0.041815300 0.409731800 0.161808510 H7 H 0.086370010 -0.147995900 0.184687630 H8 H 0.133302030 0.102705570 -0.051005460 H9 H -0.055001710 0.006371300 0.489554900 H10 H 0.032169820 -0.286118670 0.286805930 H11 H 0.123092990 0.199529490 -0.169766300 H12 H 0.035929770 0.492032650 0.032986400 H13 H 0.176702710 0.422192900 0.344104810 H14 H 0.263873320 0.129706560 0.141344680 #END data_TH5_00329 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 23.666 _cell_length_b 12.2452 _cell_length_c 23.942 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.916983910 0.322316110 0.832998000 C2 C 0.763259130 0.422541720 0.751649670 C3 C 0.990835930 0.473185400 0.856124270 C4 C 1.003014490 0.570454220 0.884505470 C5 C 0.822817720 0.404528530 0.832540000 C6 C 0.961446200 0.620670050 0.917372520 C7 C 0.804825850 0.372322970 0.718782890 C8 C 0.907655540 0.573671490 0.921891320 C9 C 0.895923620 0.249313670 0.880420970 C10 C 0.855682890 0.338083340 0.743103900 C11 C 0.840052190 0.415251240 0.893825070 C12 C 0.895992960 0.477662670 0.893738390 C13 C 0.890040910 0.088223290 0.937625230 C14 C 0.937636760 0.427354900 0.860812840 C15 C 0.913794620 0.144341800 0.892345800 C16 C 0.864460230 0.354221380 0.799613660 C17 C 0.772503480 0.438573550 0.808873490 C18 C 0.830611090 0.244818640 0.958110220 C19 C 0.854278570 0.299618290 0.913346450 C20 C 0.848469960 0.138435240 0.970490030 C21 C 0.840465450 -0.025255750 1.030996080 C22 C 0.886003190 -0.080262210 0.994992870 C23 C 0.745373940 0.388518340 0.633866440 C24 C 0.699840700 0.443540900 0.669870170 C25 C 1.026885580 0.770541410 0.943318990 C26 C 1.072420610 0.715536350 0.907310760 N1 N 1.055934740 0.620069690 0.881198120 N2 N 0.975411330 0.717346020 0.944865270 N3 N 0.906531660 -0.017687440 0.951456950 N4 N 0.826000850 0.079579370 1.015119660 N5 N 0.793832800 0.358025820 0.662040720 N6 N 0.713310530 0.455297390 0.725708890 O1 O 0.902484270 -0.171758400 1.004330860 O2 O 0.819016030 -0.070918100 1.070334370 O3 O 0.738970890 0.373262700 0.584454710 O4 O 0.655505660 0.474138230 0.650453000 O5 O 1.035752170 0.854365590 0.968372070 O6 O 1.119222370 0.753539700 0.902359430 H1 H 0.949305120 0.283268530 0.807440620 H2 H 1.023315810 0.434969620 0.830792080 H3 H 0.875778370 0.613204200 0.947441990 H4 H 0.887586460 0.299294970 0.717288340 H5 H 0.807728140 0.454298840 0.919378920 H6 H 0.945948230 0.104730380 0.867168010 H7 H 0.740050390 0.477527330 0.833943930 H8 H 0.798403040 0.282946020 0.983813800 H9 H 0.823454240 0.321876010 0.637771890 H10 H 0.682900440 0.491684720 0.748908280 H11 H 0.795944260 0.114772840 1.039233160 H12 H 0.936509630 -0.055018130 0.928100530 H13 H 1.086383410 0.584764420 0.857613840 H14 H 0.945827060 0.754559820 0.968755010 #END data_TH5_00330 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 15.1448 _cell_length_b 12.1934 _cell_length_c 21.7943 _cell_angle_alpha 90.0 _cell_angle_beta 50.0603 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.247815640 0.293202170 0.982645740 C2 C -0.100824290 0.197684760 1.097419500 C3 C 0.277561840 0.469184850 1.035075840 C4 C 0.257567240 0.523668160 1.099592220 C5 C 0.062199480 0.211567150 1.092344270 C6 C 0.194360710 0.472131730 1.174390170 C7 C -0.037617960 0.249217030 1.022621030 C8 C 0.151079820 0.366059800 1.184750530 C9 C 0.302914010 0.186275870 0.979946610 C10 C 0.076249400 0.282037590 0.982588870 C11 C 0.130837080 0.197822320 1.121075570 C12 C 0.171208780 0.312880750 1.120757610 C13 C 0.442803390 0.040919630 0.921161510 C14 C 0.234531560 0.364509500 1.045824030 C15 C 0.403873580 0.139986660 0.913400460 C16 C 0.125519400 0.263195010 1.017411460 C17 C -0.050231670 0.178914520 1.132266740 C18 C 0.277390710 0.036853600 1.063070340 C19 C 0.239591340 0.134643570 1.054879140 C20 C 0.379593650 -0.010621180 0.995957690 C21 C 0.520834980 -0.162854380 0.938866700 C22 C 0.590076350 -0.106395620 0.856930120 C23 C -0.202693930 0.237297090 1.024343610 C24 C -0.271938570 0.180853790 1.106286950 C25 C 0.215117690 0.633790190 1.233320040 C26 C 0.284350180 0.690249640 1.151383280 N1 N 0.298979490 0.629217400 1.092001880 N2 N 0.176538310 0.529385780 1.236896090 N3 N 0.543971470 -0.009221050 0.856024740 N4 N 0.421522050 -0.109065410 1.000915790 N5 N -0.091380860 0.266242470 0.990202760 N6 N -0.213816610 0.166408900 1.135093990 O1 O 0.678483900 -0.144724950 0.797750350 O2 O 0.551567510 -0.248209390 0.947951670 O3 O -0.243252050 0.254859420 0.992389970 O4 O -0.370190540 0.151403940 1.142607040 O5 O 0.196066160 0.678049680 1.290317050 O6 O 0.322968760 0.781552020 1.140117830 H1 H 0.296961650 0.333273820 0.924484510 H2 H 0.326599800 0.509810860 0.977420830 H3 H 0.102255700 0.326899650 1.242899900 H4 H 0.124425550 0.321868660 0.924711360 H5 H 0.081684090 0.157749270 1.179236730 H6 H 0.453449170 0.179215970 0.855228990 H7 H -0.099910510 0.138953980 1.190191320 H8 H 0.229102490 -0.003714290 1.120699770 H9 H -0.046814580 0.303359140 0.936220410 H10 H -0.260539510 0.129106630 1.189143860 H11 H 0.376806880 -0.147245410 1.054539280 H12 H 0.590540250 0.027031040 0.801620680 H13 H 0.344760900 0.667495210 1.038347110 H14 H 0.131044660 0.493227770 1.291267080 #END data_TH5_00331 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 17.961 _cell_length_b 12.4047 _cell_length_c 26.7819 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.497108240 0.148890890 0.561628680 C2 C 0.684760750 0.199364600 0.658874890 C3 C 0.408755010 -0.011466070 0.582050540 C4 C 0.360391750 -0.060056490 0.616385660 C5 C 0.554352270 0.211554250 0.639223010 C6 C 0.347012970 -0.011120700 0.662704510 C7 C 0.698140530 0.150432730 0.612555860 C8 C 0.381985130 0.086454660 0.674737260 C9 C 0.463490360 0.261620450 0.556816520 C10 C 0.639087170 0.132061420 0.579441460 C11 C 0.472348920 0.239457510 0.647351910 C12 C 0.429638590 0.133858830 0.640632200 C13 C 0.415764090 0.418771190 0.515050240 C14 C 0.443040370 0.084835680 0.594229220 C15 C 0.446518320 0.315057650 0.512948450 C16 C 0.567755760 0.162531560 0.592820730 C17 C 0.612313400 0.229980750 0.672129670 C18 C 0.419754310 0.412985440 0.605632920 C19 C 0.450089760 0.310646980 0.603219020 C20 C 0.402389980 0.467710540 0.561368610 C21 C 0.352561540 0.631980820 0.520485400 C22 C 0.367214800 0.578371380 0.469745590 C23 C 0.833192520 0.135599520 0.630640250 C24 C 0.818534320 0.189194170 0.681383570 C25 C 0.261211860 -0.158198950 0.687716620 C26 C 0.275872530 -0.211810510 0.636977610 N1 N 0.324417760 -0.157093310 0.605990760 N2 N 0.298502010 -0.062299650 0.695717020 N3 N 0.397636200 0.476162160 0.471971680 N4 N 0.371731260 0.570966570 0.561697410 N5 N 0.771077920 0.121294650 0.600921410 N6 N 0.745160650 0.216090750 0.690645610 O1 O 0.353009900 0.622908710 0.430815340 O2 O 0.326136800 0.721172310 0.523827000 O3 O 0.894800890 0.108125770 0.617880040 O4 O 0.867928800 0.206359490 0.710901520 O5 O 0.219956340 -0.197576660 0.718273550 O6 O 0.246837290 -0.295859680 0.625264020 H1 H 0.507513070 0.110841070 0.525612420 H2 H 0.418729370 -0.050012860 0.546296010 H3 H 0.371248960 0.123667130 0.710695230 H4 H 0.650045030 0.094123270 0.543676760 H5 H 0.461950010 0.277507560 0.683368880 H6 H 0.456651710 0.277896460 0.476900440 H7 H 0.602557470 0.267808040 0.708075690 H8 H 0.409182750 0.451593610 0.641296050 H9 H 0.781603250 0.085883280 0.567602120 H10 H 0.736360290 0.251342800 0.724225130 H11 H 0.361753650 0.607346800 0.594868360 H12 H 0.406983090 0.441865880 0.438246510 H13 H 0.333540050 -0.193400440 0.572692140 H14 H 0.288294480 -0.027925380 0.729312760 #END data_TH5_00332 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.6812 _cell_length_b 11.1556 _cell_length_c 17.3305 _cell_angle_alpha 90.0 _cell_angle_beta 104.5048 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.619866150 0.254785180 0.852824720 C2 C 0.831757300 0.427541690 0.931228970 C3 C 0.594648440 0.132719240 0.720763170 C4 C 0.615485690 0.037413180 0.678421740 C5 C 0.752869580 0.254062690 0.914121520 C6 C 0.676338670 -0.034262230 0.714376200 C7 C 0.770904900 0.499218090 0.895277550 C8 C 0.716419250 -0.010704280 0.792708570 C9 C 0.610664570 0.191870680 0.928106420 C10 C 0.700640370 0.447653510 0.868637610 C11 C 0.732488400 0.122135620 0.919366680 C12 C 0.695477200 0.083541510 0.834067380 C13 C 0.550881020 0.136321090 1.030684820 C14 C 0.634513310 0.155344950 0.798048470 C15 C 0.550595680 0.200171280 0.960980300 C16 C 0.691907380 0.325867890 0.878103330 C17 C 0.822411430 0.304223120 0.940581360 C18 C 0.672366660 0.056757290 1.032931810 C19 C 0.671628640 0.120068870 0.964127980 C20 C 0.611735610 0.064652380 1.066642720 C21 C 0.552957410 0.004028730 1.174054260 C22 C 0.486294940 0.082542150 1.134665500 C23 C 0.849370280 0.681396990 0.911245110 C24 C 0.916033890 0.602875430 0.950622410 C25 C 0.659586860 -0.159155700 0.592741750 C26 C 0.592928340 -0.080631900 0.553352880 N1 N 0.577220630 0.010744800 0.600393910 N2 N 0.695101730 -0.128099140 0.670041580 N3 N 0.491772810 0.141535680 1.066263740 N4 N 0.609658720 0.002706240 1.135921230 N5 N 0.782753010 0.621465000 0.887194640 N6 N 0.900630960 0.482620400 0.956843670 O1 O 0.433057770 0.091630660 1.161904050 O2 O 0.555251570 -0.052309290 1.234099590 O3 O 0.855197660 0.787919880 0.902152760 O4 O 0.977401990 0.643976940 0.974327380 O5 O 0.679251200 -0.242002790 0.558208940 O6 O 0.557061550 -0.098050240 0.486000900 H1 H 0.572549460 0.310520510 0.824868800 H2 H 0.547452550 0.187658640 0.692380780 H3 H 0.763438850 -0.066730190 0.819989170 H4 H 0.653897910 0.503937420 0.840883630 H5 H 0.779808520 0.066408190 0.947323910 H6 H 0.503212020 0.255395370 0.933617000 H7 H 0.869881350 0.249537640 0.968494120 H8 H 0.719199950 0.001023910 1.061239820 H9 H 0.739331010 0.674373480 0.861349500 H10 H 0.945096980 0.432006050 0.982916510 H11 H 0.653205650 -0.049420660 1.162565340 H12 H 0.447433490 0.192929480 1.040980300 H13 H 0.533157230 0.061733860 0.573632690 H14 H 0.738920500 -0.180637660 0.695210340 #END data_TH5_00333 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 29.0889 _cell_length_b 29.0889 _cell_length_c 13.9579 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.107898020 0.015187430 0.868785660 C2 C 0.089589990 0.102238130 1.115299030 C3 C 0.048462460 0.022796490 0.730304270 C4 C 0.027833150 0.051072370 0.661331200 C5 C 0.113057510 0.088878020 0.952412560 C6 C 0.041083830 0.097237970 0.653122160 C7 C 0.076340830 0.056072670 1.123510010 C8 C 0.074976550 0.115176260 0.713879370 C9 C 0.158900340 0.020938240 0.845283780 C10 C 0.081534880 0.026207450 1.045490020 C11 C 0.132421280 0.100626970 0.853594380 C12 C 0.095158330 0.087029440 0.781757740 C13 C 0.236435940 -0.002671370 0.811100860 C14 C 0.081884350 0.040780160 0.789980310 C15 C 0.190712980 -0.013851900 0.832440260 C16 C 0.099783410 0.042629370 0.960637380 C17 C 0.108048560 0.118588550 1.029059980 C18 C 0.217229700 0.078526260 0.816023940 C19 C 0.172175660 0.067187340 0.837063270 C20 C 0.249687630 0.043493950 0.802898300 C21 C 0.330227350 0.021318560 0.767268890 C22 C 0.315711030 -0.029253530 0.776257850 C23 C 0.051540260 0.067680970 1.291802250 C24 C 0.066050440 0.118255140 1.282804600 C25 C -0.014020780 0.110011100 0.520148520 C26 C -0.028538980 0.059439370 0.529146480 N1 N -0.006019960 0.034682720 0.599414650 N2 N 0.019647590 0.124111890 0.583513330 N3 N 0.269861490 -0.036395300 0.797471500 N4 N 0.295532310 0.053033990 0.781585620 N5 N 0.058140240 0.041293240 1.210632840 N6 N 0.083809350 0.130720810 1.194729970 O1 O 0.342660230 -0.060385920 0.765455770 O2 O 0.369268190 0.032317910 0.748961360 O3 O 0.035521850 0.052315340 1.364882240 O4 O 0.062115640 0.145025570 1.348384160 O5 O -0.030996870 0.135445480 0.461673600 O6 O -0.057614070 0.042741780 0.478174660 H1 H 0.097594970 -0.020709610 0.875171360 H2 H 0.037957250 -0.012893740 0.736064770 H3 H 0.084984180 0.150960770 0.706933260 H4 H 0.071168980 -0.009467690 1.052595630 H5 H 0.142723600 0.136524510 0.847216200 H6 H 0.180811580 -0.049697840 0.838632630 H7 H 0.118198750 0.154387140 1.023455880 H8 H 0.227844910 0.114154490 0.809518460 H9 H 0.048419310 0.008043670 1.217641400 H10 H 0.093220620 0.164147500 1.189876320 H11 H 0.305615280 0.086214700 0.775431080 H12 H 0.260806510 -0.069889500 0.803175490 H13 H -0.015952050 0.001414910 0.604499740 H14 H 0.028856380 0.157517940 0.576733950 #END data_TH5_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 15.7091 _cell_length_b 12.1569 _cell_length_c 22.0388 _cell_angle_alpha 90.0 _cell_angle_beta 132.5129 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.137613780 0.806168310 0.887043340 C2 C -0.004144800 0.757904570 0.997379100 C3 C 0.283914330 0.966610840 0.943170000 C4 C 0.389672900 1.013893140 1.010678280 C5 C 0.148349560 0.742055260 0.997234360 C6 C 0.459753930 0.962439670 1.087844100 C7 C -0.074227470 0.809354090 0.920212720 C8 C 0.424148110 0.863652200 1.097582850 C9 C 0.174509290 0.690285290 0.886136000 C10 C -0.032444970 0.827141420 0.881480400 C11 C 0.267312680 0.710942200 1.029855390 C12 C 0.319638300 0.817553150 1.030630450 C13 C 0.186763950 0.529570970 0.828696400 C14 C 0.249431700 0.869098490 0.953324760 C15 C 0.145542150 0.636340370 0.819072870 C16 C 0.078141460 0.793600150 0.919929390 C17 C 0.107795790 0.724184070 1.035896610 C18 C 0.285765280 0.533374750 0.973480620 C19 C 0.244713670 0.638736550 0.963440570 C20 C 0.256838040 0.478114020 0.905860250 C21 C 0.272760380 0.310052550 0.850267290 C22 C 0.195993780 0.366419950 0.765736920 C23 C -0.234705860 0.828077220 0.916742020 C24 C -0.157928210 0.771724670 1.001279390 C25 C 0.607575170 1.109300310 1.150579830 C26 C 0.530799600 1.165670080 1.066049000 N1 N 0.428497440 1.112061250 1.003810160 N2 N 0.564253300 1.012390540 1.153291220 N3 N 0.160162200 0.471538900 0.763137030 N4 N 0.295902670 0.371857580 0.912614500 N5 N -0.184999320 0.841541780 0.884165200 N6 N -0.049243840 0.741868600 1.033643280 O1 O 0.169206090 0.321515670 0.706048490 O2 O 0.309944140 0.218196220 0.861004970 O3 O -0.331575970 0.858256240 0.881610010 O4 O -0.190827250 0.754967060 1.036582390 O5 O 0.699198530 1.147489470 1.210181710 O6 O 0.558452860 1.250828900 1.055226970 H1 H 0.083118170 0.846175860 0.827040860 H2 H 0.230311150 1.007106050 0.883698580 H3 H 0.479043030 0.824490370 1.157581660 H4 H -0.087397760 0.867045410 0.821747160 H5 H 0.321801160 0.670934600 1.089857580 H6 H 0.091353150 0.675434070 0.759074760 H7 H 0.161343300 0.684424650 1.095631480 H8 H 0.340065010 0.492801320 1.032949020 H9 H -0.236619060 0.878795380 0.828440260 H10 H 0.000359030 0.704822680 1.089370550 H11 H 0.346591030 0.333635630 0.967956790 H12 H 0.109632960 0.507629710 0.707031880 H13 H 0.378810790 1.150186200 0.948468920 H14 H 0.615789270 0.976197630 1.209395830 #END data_TH5_00335 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.7709 _cell_length_b 11.9715 _cell_length_c 20.6351 _cell_angle_alpha 90.0 _cell_angle_beta 63.2789 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.399352890 0.635713940 0.160593560 C2 C 0.382078580 0.683150090 -0.035170340 C3 C 0.489162890 0.713968550 0.163132280 C4 C 0.522452070 0.807281900 0.157583880 C5 C 0.378526420 0.748710130 0.077014750 C6 C 0.506389420 0.913371160 0.145035920 C7 C 0.398139140 0.577060430 -0.022621870 C8 C 0.457021870 0.926257390 0.138021030 C9 C 0.342481790 0.672369660 0.220080270 C10 C 0.404395950 0.556967870 0.040231380 C11 C 0.369625300 0.832054630 0.137370100 C12 C 0.424413900 0.833714890 0.143567320 C13 C 0.256953290 0.658147390 0.330783630 C14 C 0.440505010 0.727434220 0.156139430 C15 C 0.308113090 0.612269130 0.281237920 C16 C 0.394617330 0.642429530 0.089585230 C17 C 0.372256100 0.769262300 0.015121360 C18 C 0.275967770 0.824550510 0.256126190 C19 C 0.326388810 0.778649100 0.207508630 C20 C 0.240888520 0.764232750 0.318233690 C21 C 0.151980160 0.754543470 0.431759390 C22 C 0.169577530 0.638329800 0.445505960 C23 C 0.402540220 0.504509960 -0.137665520 C24 C 0.384951280 0.620731460 -0.151415410 C25 C 0.590115750 1.000636310 0.145915740 C26 C 0.607714000 0.884418090 0.159655780 N1 N 0.571885850 0.798344430 0.164199760 N2 N 0.540771180 1.003853490 0.139891400 N3 N 0.220760710 0.601118260 0.393268630 N4 N 0.189639940 0.806619920 0.368955920 N5 N 0.407473660 0.493880720 -0.074105380 N6 N 0.376357440 0.699387510 -0.098410390 O1 O 0.140510910 0.583827110 0.498355250 O2 O 0.108257860 0.796867370 0.473162590 O3 O 0.411361080 0.428226560 -0.179683630 O4 O 0.379125020 0.641279260 -0.204893030 O5 O 0.617681370 1.082986640 0.140782110 O6 O 0.649944340 0.869940920 0.165962050 H1 H 0.411842010 0.553220650 0.170349530 H2 H 0.501973380 0.632211900 0.172854750 H3 H 0.444965950 1.008748790 0.128312810 H4 H 0.416846830 0.474541940 0.049427140 H5 H 0.357135910 0.914544750 0.127609390 H6 H 0.320155320 0.530081400 0.291462650 H7 H 0.359837240 0.851084650 0.004891900 H8 H 0.263137920 0.906605680 0.246920090 H9 H 0.419092490 0.416834960 -0.065784420 H10 H 0.364784640 0.775566910 -0.108214940 H11 H 0.177473350 0.883135160 0.360628990 H12 H 0.231792970 0.524412020 0.403062310 H13 H 0.584032870 0.722260240 0.173259640 H14 H 0.529716790 1.080992440 0.130837200 #END data_TH5_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 7.6271 _cell_length_b 21.5401 _cell_length_c 23.9907 _cell_angle_alpha 90.0 _cell_angle_beta 51.8997 _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 0.377084180 0.191267500 0.743693510 C2 C 0.619424990 0.066086410 0.822229480 C3 C 0.372508950 0.309178380 0.768277110 C4 C 0.494146580 0.362073680 0.759575470 C5 C 0.674554730 0.141532410 0.738790500 C6 C 0.725257840 0.358160840 0.721900840 C7 C 0.388316090 0.069997140 0.859902760 C8 C 0.834971700 0.301348370 0.692890440 C9 C 0.500402670 0.170078290 0.667099220 C10 C 0.300328320 0.110000140 0.836705540 C11 C 0.804805570 0.184025210 0.673968880 C12 C 0.713641640 0.249370710 0.701731280 C13 C 0.543692460 0.136699990 0.563538900 C14 C 0.482113250 0.253290930 0.739472790 C15 C 0.406295500 0.155488640 0.634597330 C16 C 0.443027900 0.145451440 0.776532740 C17 C 0.762798680 0.102173300 0.761317040 C18 C 0.868751790 0.147652030 0.559210920 C19 C 0.731931540 0.166156020 0.629356790 C20 C 0.774801260 0.132782820 0.525865380 C21 C 0.830241530 0.098201430 0.417353830 C22 C 0.577070910 0.102490370 0.458624310 C23 C 0.320674860 -0.007598810 0.947664750 C24 C 0.573848220 -0.011878700 0.906398310 C25 C 0.748467640 0.470104570 0.740877470 C26 C 0.495291360 0.474389730 0.782153450 N1 N 0.391897200 0.419524310 0.787530510 N2 N 0.839590080 0.411944780 0.714550880 N3 N 0.457426570 0.121472290 0.528262520 N4 N 0.905118540 0.113881870 0.455284140 N5 N 0.251946960 0.033254590 0.920198120 N6 N 0.699636010 0.025674840 0.847216550 O1 O 0.489949260 0.090072090 0.431752000 O2 O 0.954041260 0.082220710 0.356095520 O3 O 0.191838530 -0.037939090 1.000345310 O4 O 0.655936360 -0.045778780 0.924703420 O5 O 0.858952890 0.514615810 0.732278620 O6 O 0.394842620 0.522469700 0.807949390 H1 H 0.197378060 0.194308370 0.772988740 H2 H 0.193659940 0.312708480 0.797531970 H3 H 1.013930000 0.298820420 0.663820350 H4 H 0.121170510 0.112681460 0.866254590 H5 H 0.984509320 0.180980610 0.644677050 H6 H 0.227590050 0.158367300 0.663284200 H7 H 0.941450580 0.098796110 0.732536240 H8 H 1.047853500 0.144465170 0.529571330 H9 H 0.084691870 0.035577330 0.947953390 H10 H 0.866164750 0.022353440 0.820563960 H11 H 1.072296790 0.110834810 0.427391460 H12 H 0.290819030 0.124075310 0.554783270 H13 H 0.225078200 0.423068900 0.814879250 H14 H 1.006559940 0.409840610 0.687480680 #END data_TH5_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 17.5548 _cell_length_b 13.6959 _cell_length_c 10.9698 _cell_angle_alpha 90.0 _cell_angle_beta 73.2393 _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 0.310421140 0.943204420 0.359328950 C2 C 0.096401550 0.872253570 0.261544420 C3 C 0.420181540 1.039600420 0.192383880 C4 C 0.441374250 1.124493480 0.119135740 C5 C 0.181000860 0.984128110 0.330988070 C6 C 0.385368300 1.199070400 0.127781260 C7 C 0.152405160 0.797675860 0.252902970 C8 C 0.308110630 1.188830940 0.209680760 C9 C 0.279040140 0.985070580 0.493700770 C10 C 0.223121870 0.816723990 0.283585870 C11 C 0.206769150 1.081224330 0.375329290 C12 C 0.287693530 1.104802750 0.281629100 C13 C 0.265977940 1.002567130 0.716999720 C14 C 0.343801200 1.030091900 0.272969850 C15 C 0.300571910 0.956453340 0.600079310 C16 C 0.237106720 0.909416380 0.322328130 C17 C 0.111052540 0.965960130 0.300880820 C18 C 0.188496190 1.105676020 0.617384370 C19 C 0.222930580 1.059780050 0.502363770 C20 C 0.209968070 1.077139080 0.725648230 C21 C 0.193889630 1.098671760 0.956217710 C22 C 0.255243940 1.016978970 0.946744590 C23 C 0.067814480 0.678861130 0.180944260 C24 C 0.006467090 0.760561470 0.190399450 C25 C 0.483316510 1.299855010 -0.030411810 C26 C 0.544666970 1.218155330 -0.039890100 N1 N 0.517525910 1.137774350 0.036420120 N2 N 0.409034830 1.282239400 0.053165390 N3 N 0.285570500 0.976535640 0.827107750 N4 N 0.177068580 1.120990230 0.843861970 N5 N 0.135367520 0.705567580 0.213352320 N6 N 0.026877890 0.850032020 0.230102730 O1 O 0.275263260 0.990368490 1.037836820 O2 O 0.162804950 1.140131780 1.055196520 O3 O 0.057332770 0.597234500 0.147478530 O4 O -0.055120130 0.747004980 0.164796110 O5 O 0.499301110 1.374022200 -0.091980880 O6 O 0.611762560 1.224251130 -0.109365630 H1 H 0.353968150 0.885213710 0.352607290 H2 H 0.463986120 0.982305570 0.184986310 H3 H 0.265205480 1.246995150 0.215662470 H4 H 0.266086240 0.758478140 0.276572250 H5 H 0.163218070 1.139209840 0.382048820 H6 H 0.343869840 0.898806630 0.594412370 H7 H 0.067307580 1.023175290 0.307255800 H8 H 0.145077560 1.163482120 0.625107310 H9 H 0.175248050 0.650971380 0.206658180 H10 H -0.014122830 0.903148950 0.235880100 H11 H 0.136538570 1.174960010 0.851586350 H12 H 0.325926400 0.922795190 0.822344290 H13 H 0.558613070 1.084538960 0.029142670 H14 H 0.369238230 1.336718180 0.058384290 #END data_TH5_00338 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 42.4968 _cell_length_b 42.4905 _cell_length_c 10.838 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.355127730 0.144880340 0.380316210 C2 C 0.331896130 0.058191210 0.564670620 C3 C 0.311861260 0.188163750 0.370598840 C4 C 0.291678240 0.208346880 0.435338590 C5 C 0.346545860 0.112873100 0.564788530 C6 C 0.291678360 0.208346290 0.564680420 C7 C 0.331897030 0.058191190 0.435330110 C8 C 0.311860740 0.188161930 0.629417450 C9 C 0.387134040 0.153449670 0.435215540 C10 C 0.339283470 0.085763860 0.370589850 C11 C 0.355127960 0.144878810 0.619691450 C12 C 0.331703650 0.168317000 0.564794530 C13 C 0.441813780 0.168082590 0.435330280 C14 C 0.331703980 0.168318050 0.435218910 C15 C 0.414241760 0.160705030 0.370594090 C16 C 0.346546030 0.112873380 0.435214190 C17 C 0.339282340 0.085763640 0.629412160 C18 C 0.414243440 0.160700580 0.629409660 C19 C 0.387134670 0.153447990 0.564791440 C20 C 0.441814740 0.168079920 0.564671470 C21 C 0.498175570 0.183166440 0.570843130 C22 C 0.498174800 0.183168250 0.429155390 C23 C 0.316803190 0.001824010 0.429155090 C24 C 0.316799370 0.001824750 0.570844580 C25 C 0.250413880 0.249600340 0.570856810 C26 C 0.250411990 0.249599140 0.429167700 N1 N 0.271211910 0.228810050 0.374734600 N2 N 0.271211600 0.228808640 0.625287000 N3 N 0.469769040 0.175565170 0.374723250 N4 N 0.469771160 0.175558790 0.625276770 N5 N 0.324407210 0.030233860 0.374725170 N6 N 0.324408190 0.030233100 0.625274710 O1 O 0.521447520 0.189397300 0.370134530 O2 O 0.521447320 0.189399390 0.629863000 O3 O 0.310576170 -0.021452020 0.370131930 O4 O 0.310565400 -0.021449500 0.629866760 O5 O 0.233369610 0.266628800 0.629881340 O6 O 0.233363840 0.266624310 0.370145670 H1 H 0.355127890 0.144879960 0.279743700 H2 H 0.311677660 0.188349160 0.270474660 H3 H 0.311675940 0.188345460 0.729541650 H4 H 0.339215610 0.085512200 0.270465670 H5 H 0.355127390 0.144876680 0.720263960 H6 H 0.414492720 0.160774450 0.270469700 H7 H 0.339215520 0.085511230 0.729536430 H8 H 0.414495950 0.160765380 0.729534010 H9 H 0.324312340 0.029871660 0.281323660 H10 H 0.324309720 0.029871880 0.718676200 H11 H 0.470133970 0.175655380 0.718678430 H12 H 0.470131350 0.175661740 0.281321660 H13 H 0.270943070 0.229072370 0.281332940 H14 H 0.270945260 0.229073040 0.718688700 #END data_TH5_00339 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.8263 _cell_length_b 13.2365 _cell_length_c 20.456 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.285226190 0.286235330 0.310725530 C2 C 0.122254980 0.389540480 0.432693770 C3 C 0.254408750 0.215643370 0.195789120 C4 C 0.224889970 0.233372690 0.134616580 C5 C 0.199613070 0.409498130 0.343032240 C6 C 0.196629380 0.327960240 0.120481190 C7 C 0.150516460 0.294955350 0.446830970 C8 C 0.197856170 0.404916100 0.167504130 C9 C 0.336368280 0.372395630 0.315065880 C10 C 0.203680710 0.257630160 0.408702210 C11 C 0.232923380 0.461290220 0.284565740 C12 C 0.227088540 0.386773240 0.227755840 C13 C 0.444200450 0.451087790 0.332732310 C14 C 0.255401430 0.292015340 0.241916290 C15 C 0.403959260 0.364108460 0.330891290 C16 C 0.227924650 0.314740970 0.357193870 C17 C 0.147127780 0.446904680 0.380413380 C18 C 0.347408600 0.553382200 0.302613360 C19 C 0.308056380 0.467155120 0.300907350 C20 C 0.415939460 0.545676130 0.318601560 C21 C 0.525767810 0.631214370 0.336142620 C22 C 0.556725940 0.527597310 0.351624540 C23 C 0.072109540 0.269966410 0.539923530 C24 C 0.041145580 0.373578040 0.524432870 C25 C 0.163838070 0.271929550 0.009224450 C26 C 0.194791710 0.168309940 0.024711220 N1 N 0.222538920 0.159022780 0.086390400 N2 N 0.167793190 0.342250730 0.059008300 N3 N 0.512586520 0.446954790 0.348392240 N4 N 0.457839960 0.630187190 0.321021260 N5 N 0.124194300 0.240475680 0.499289870 N6 N 0.069452010 0.423703380 0.471907950 O1 O 0.615528580 0.517892620 0.365597950 O2 O 0.558781480 0.707831070 0.337206530 O3 O 0.052081410 0.218357110 0.584541830 O4 O -0.004684830 0.408284960 0.556140240 O5 O 0.137943650 0.290085220 -0.042881050 O6 O 0.194679770 0.100132910 -0.014489280 H1 H 0.307200450 0.212687120 0.321718550 H2 H 0.276147040 0.142153370 0.206236830 H3 H 0.175837780 0.477865560 0.156067980 H4 H 0.225200190 0.184317490 0.420057640 H5 H 0.210946010 0.534837890 0.273577040 H6 H 0.426332920 0.291248500 0.341911470 H7 H 0.124895540 0.520034730 0.369884620 H8 H 0.326027620 0.626966010 0.291756950 H9 H 0.144092970 0.172042860 0.510093880 H10 H 0.048530360 0.491873940 0.462290320 H11 H 0.438147550 0.699013170 0.310931040 H12 H 0.533708380 0.379171290 0.358718510 H13 H 0.242735500 0.090324070 0.095890400 H14 H 0.147180890 0.410164420 0.048089570 #END data_TH5_00340 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.791 _cell_length_b 11.9729 _cell_length_c 23.3828 _cell_angle_alpha 90.0 _cell_angle_beta 66.6024 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.845259940 0.463150360 0.724671630 C2 C 0.915009460 0.456601340 0.891940690 C3 C 0.698386010 0.617916530 0.715485940 C4 C 0.674326300 0.732289540 0.714185300 C5 C 0.945697100 0.531639280 0.791431360 C6 C 0.757325590 0.811066420 0.719736450 C7 C 0.832014200 0.377822260 0.886389170 C8 C 0.864469080 0.775552720 0.726595990 C9 C 0.974570330 0.453452870 0.672937850 C10 C 0.805904510 0.376192590 0.832928480 C11 C 0.998868330 0.608943320 0.734945940 C12 C 0.887498730 0.662510190 0.727835760 C13 C 1.135374870 0.379817670 0.580546100 C14 C 0.804350640 0.583590960 0.722273290 C15 C 1.012785450 0.377556170 0.624357180 C16 C 0.862549560 0.452719650 0.785870320 C17 C 0.971987730 0.533835120 0.844037120 C18 C 1.178873830 0.535181540 0.635468180 C19 C 1.057721620 0.532369340 0.678500030 C20 C 1.218376800 0.458588700 0.586099240 C21 C 1.388008740 0.386383500 0.491121160 C22 C 1.297084800 0.300090600 0.485039220 C23 C 0.796518460 0.296771050 0.989726870 C24 C 0.887429070 0.383078300 0.995811020 C25 C 0.627164740 0.968028340 0.711678220 C26 C 0.536237290 0.881731030 0.705602150 N1 N 0.568913280 0.771365300 0.707453430 N2 N 0.729692430 0.923967170 0.718207870 N3 N 1.178657330 0.305224370 0.530704900 N4 N 1.339445720 0.457813120 0.541463680 N5 N 0.777473450 0.302581200 0.935178410 N6 N 0.938254470 0.455180160 0.945930100 O1 O 1.327620880 0.232774370 0.443179200 O2 O 1.494287800 0.390971420 0.454322060 O3 O 0.745639350 0.228895290 1.029967820 O4 O 0.912278470 0.387116550 1.041123960 O5 O 0.609643720 1.067236160 0.710790360 O6 O 0.442954820 0.909041270 0.699658500 H1 H 0.780723010 0.401893690 0.720356130 H2 H 0.633539010 0.557619040 0.711149500 H3 H 0.928118520 0.837219160 0.730857170 H4 H 0.741512490 0.314865770 0.829095030 H5 H 1.063404640 0.670196070 0.739265710 H6 H 0.949272730 0.316239350 0.619633080 H7 H 1.036098690 0.594470300 0.848796660 H8 H 1.243866720 0.595818700 0.639342260 H9 H 0.717341300 0.245192630 0.931833270 H10 H 0.997982980 0.511576110 0.950604410 H11 H 1.400448250 0.514211290 0.544859500 H12 H 1.119786500 0.247847200 0.526085100 H13 H 0.508105110 0.715463210 0.703400680 H14 H 0.788763200 0.981840650 0.722165070 #END data_TH5_00341 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 12.436 _cell_length_b 34.8506 _cell_length_c 12.863 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.986833420 0.889212530 0.305404600 C2 C 1.044319890 0.833094270 0.598345900 C3 C 0.971649400 0.846077920 0.140878000 C4 C 0.917856930 0.816173010 0.089913720 C5 C 0.929550900 0.852048720 0.456850990 C6 C 0.830619300 0.797906980 0.138017450 C7 C 1.131556430 0.851361190 0.550245250 C8 C 0.797085170 0.809525910 0.237136790 C9 C 0.894441100 0.916667120 0.330110300 C10 C 1.117392340 0.870069460 0.454798850 C11 C 0.825381960 0.855407210 0.394432340 C12 C 0.850631550 0.839064330 0.286885370 C13 C 0.799792190 0.976799520 0.337499570 C14 C 0.938025490 0.857363910 0.238693760 C15 C 0.891140970 0.955612200 0.309716920 C16 C 1.016945540 0.870347900 0.408661940 C17 C 0.942823610 0.833516350 0.551054000 C18 C 0.716580670 0.919062860 0.405983990 C19 C 0.807046880 0.898368520 0.378304620 C20 C 0.712557600 0.958534370 0.385609710 C21 C 0.610909320 1.019660840 0.395466890 C22 C 0.706472680 1.039669790 0.342767680 C23 C 1.253936220 0.832685460 0.693856290 C24 C 1.158372970 0.812671430 0.746544830 C25 C 0.805767880 0.754585680 -0.013077540 C26 C 0.901338880 0.774593430 -0.065769750 N1 N 0.948469980 0.803678000 -0.008709740 N2 N 0.779480190 0.768293620 0.084473890 N3 N 0.792317800 1.016110000 0.318711870 N4 N 0.623332950 0.980727840 0.411912140 N5 N 1.231070560 0.850220840 0.600071380 N6 N 1.062079940 0.814838300 0.693253270 O1 O 0.706027920 1.073605370 0.323941950 O2 O 0.530842750 1.036925420 0.420528350 O3 O 1.342554080 0.832955200 0.732161270 O4 O 1.167377170 0.796262930 0.828739410 O5 O 0.757433060 0.728715810 -0.054452410 O6 O 0.932634840 0.765390140 -0.151040020 H1 H 1.054668060 0.903415910 0.268003090 H2 H 1.039085850 0.860029060 0.102954230 H3 H 0.729462890 0.795195810 0.273689290 H4 H 1.185452530 0.884121580 0.418213870 H5 H 0.757552250 0.841203240 0.431840570 H6 H 0.958234840 0.970028350 0.272508190 H7 H 0.875820140 0.819289720 0.588944030 H8 H 0.648616900 0.905200530 0.443261830 H9 H 1.294824990 0.863288030 0.566274970 H10 H 0.999842240 0.801520620 0.728922570 H11 H 0.559708760 0.967936370 0.446698210 H12 H 0.854689380 1.029699070 0.284025730 H13 H 1.011344140 0.816591630 -0.044426750 H14 H 0.716352340 0.754829010 0.118225040 #END data_TH5_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 16.4354 _cell_length_b 18.873 _cell_length_c 16.2238 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.261171580 0.910815570 0.402411840 C2 C 0.317381190 0.846684710 0.650626380 C3 C 0.352078860 0.860764490 0.284658100 C4 C 0.381541980 0.801008130 0.242986080 C5 C 0.260180670 0.825946410 0.516302320 C6 C 0.357369010 0.733020710 0.267705670 C7 C 0.341551670 0.914672510 0.625908730 C8 C 0.303709810 0.724718510 0.334124500 C9 C 0.169193720 0.899725770 0.397024030 C10 C 0.324820760 0.938276740 0.545793740 C11 C 0.216434410 0.784990270 0.448161920 C12 C 0.274925970 0.783981000 0.374912900 C13 C 0.029568170 0.930023930 0.369934910 C14 C 0.299141350 0.852091380 0.350147550 C15 C 0.112061200 0.948743460 0.371231470 C16 C 0.284396500 0.894056430 0.491539150 C17 C 0.276451910 0.802227490 0.595256780 C18 C 0.063688360 0.812702140 0.420704270 C19 C 0.144976200 0.831616290 0.421791170 C20 C 0.005394070 0.862038620 0.394659730 C21 C -0.139656980 0.890084230 0.367885300 C22 C -0.113175540 0.964560060 0.340803160 C23 C 0.401628370 0.939237170 0.763217060 C24 C 0.375156870 0.864755720 0.790292340 C25 C 0.441193890 0.677182500 0.158418550 C26 C 0.467679490 0.751659980 0.131343480 N1 N 0.435015510 0.806778810 0.176609640 N2 N 0.388190700 0.675077830 0.224495330 N3 N -0.030478680 0.977401780 0.344488270 N4 N -0.077307730 0.845704780 0.392387050 N5 N 0.382111550 0.957100540 0.683014440 N6 N 0.335283850 0.825401620 0.730898180 O1 O -0.161563550 1.008504630 0.317982380 O2 O -0.210104930 0.871978400 0.367612960 O3 O 0.436976440 0.979069750 0.809125180 O4 O 0.388459590 0.842532450 0.858754030 O5 O 0.465267780 0.624440150 0.124098770 O6 O 0.513826080 0.760967300 0.074471830 H1 H 0.279967500 0.963681310 0.383192730 H2 H 0.371168590 0.913159170 0.265027530 H3 H 0.285378500 0.671853910 0.352767250 H4 H 0.343797370 0.991001340 0.527277570 H5 H 0.197640470 0.732125670 0.467387230 H6 H 0.130131940 1.001511390 0.351966930 H7 H 0.258001490 0.749693700 0.615011440 H8 H 0.044332320 0.760214080 0.439720460 H9 H 0.399940960 1.006335020 0.666055030 H10 H 0.318209780 0.776440990 0.749635010 H11 H -0.095689790 0.796810390 0.410058120 H12 H -0.013947580 1.026699220 0.326459910 H13 H 0.453027630 0.855535930 0.158056420 H14 H 0.371283890 0.625643330 0.241636700 #END data_TH5_00343 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 12.6712 _cell_length_b 14.0082 _cell_length_c 15.6249 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.375516330 0.932946590 0.443390340 C2 C 0.212491710 1.142058920 0.290768750 C3 C 0.366736760 0.755911610 0.393333810 C4 C 0.388224270 0.689005840 0.328985480 C5 C 0.358331680 1.036461310 0.318142660 C6 C 0.436020510 0.718245570 0.252438640 C7 C 0.164696950 1.112822620 0.367316190 C8 C 0.462376130 0.814421810 0.240159100 C9 C 0.483958900 0.978210160 0.457186910 C10 C 0.214287640 1.044927300 0.419468130 C11 C 0.463972750 0.987062130 0.301723670 C12 C 0.440886790 0.879984470 0.303999330 C13 C 0.634591280 1.034379600 0.536195150 C14 C 0.393006110 0.850691530 0.380685230 C15 C 0.534736330 0.991433230 0.534633580 C16 C 0.310449490 1.007170260 0.394827480 C17 C 0.309930310 1.103433560 0.266290540 C18 C 0.630373940 1.049952670 0.381463440 C19 C 0.531840490 1.007506240 0.380502110 C20 C 0.682384820 1.063625550 0.459649630 C21 C 0.839893000 1.122881440 0.537504890 C22 C 0.787535560 1.090846870 0.621357510 C23 C 0.012141460 1.220318580 0.342691640 C24 C 0.064494760 1.252339820 0.258831790 C25 C 0.433299230 0.552956590 0.195554890 C26 C 0.380932550 0.520927020 0.279406370 N1 N 0.363351000 0.592628930 0.338452120 N2 N 0.455936940 0.649269890 0.190169840 N3 N 0.689187250 1.049379410 0.612491770 N4 N 0.781768620 1.106036520 0.464211650 N5 N 0.067759660 1.153125730 0.389152400 N6 N 0.160348720 1.209766650 0.240873720 O1 O 0.829820870 1.101398370 0.689943600 O2 O 0.925805270 1.160105490 0.536231330 O3 O -0.071710730 1.251951150 0.365953370 O4 O 0.024253690 1.310641110 0.212222460 O5 O 0.453020620 0.497477370 0.138635650 O6 O 0.357015410 0.438764410 0.292343440 H1 H 0.338350150 0.910213010 0.502911230 H2 H 0.329718330 0.732532160 0.452352610 H3 H 0.499351240 0.836311630 0.180665160 H4 H 0.176615590 1.022779290 0.478596590 H5 H 0.501132810 1.009800980 0.242201880 H6 H 0.498432100 0.969052140 0.594252330 H7 H 0.346259200 1.126555830 0.206909550 H8 H 0.668063750 1.072851990 0.322572790 H9 H 0.032282930 1.132715220 0.444250470 H10 H 0.193897620 1.231575260 0.185413260 H11 H 0.817282560 1.127523970 0.409459390 H12 H 0.655668470 1.028638590 0.668292520 H13 H 0.328789200 0.570444570 0.393381420 H14 H 0.490416610 0.669312240 0.134549150 #END data_TH5_00344 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 15.9876 _cell_length_b 12.3217 _cell_length_c 10.4095 _cell_angle_alpha 104.0512 _cell_angle_beta 104.4942 _cell_angle_gamma 106.8343 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.775152090 0.293247020 0.970136040 C2 C 0.812682400 0.322984260 0.582997690 C3 C 0.783852800 0.485807740 1.153692070 C4 C 0.747696380 0.576063060 1.183935330 C5 C 0.721420780 0.304973120 0.734177700 C6 C 0.672590830 0.576873550 1.080571170 C7 C 0.887786580 0.322169530 0.686357940 C8 C 0.633565200 0.487432030 0.946854740 C9 C 0.688235170 0.178734360 0.919616950 C10 C 0.879397590 0.312683050 0.814373150 C11 C 0.636153480 0.294746730 0.778836790 C12 C 0.669680460 0.398690240 0.917893780 C13 C 0.594150410 -0.017492040 0.908148580 C14 C 0.744920550 0.397876900 1.021445720 C15 C 0.679148320 0.081049240 0.965621630 C16 C 0.796661360 0.304159850 0.837726410 C17 C 0.729106620 0.314310740 0.607538320 C18 C 0.528862880 0.082663430 0.758776490 C19 C 0.612994430 0.179543690 0.816061900 C20 C 0.519046790 -0.016686160 0.804777760 C21 C 0.418549530 -0.218904940 0.788130620 C22 C 0.500823400 -0.219789580 0.901365270 C23 C 0.985365860 0.340669930 0.535348630 C24 C 0.903093960 0.341573680 0.422125050 C25 C 0.671955420 0.760603040 1.243211010 C26 C 0.754235520 0.759720540 1.356438760 N1 N 0.784348950 0.666791090 1.315486590 N2 N 0.638860550 0.668363020 1.115256180 N3 N 0.581274620 -0.118193270 0.950770080 N4 N 0.435788720 -0.116633890 0.750521160 N5 N 0.969602890 0.330997630 0.657447280 N6 N 0.824113550 0.332565150 0.457219800 O1 O 0.495078430 -0.303677080 0.943692140 O2 O 0.344256990 -0.302045610 0.736139270 O3 O 1.058444800 0.347933430 0.518115660 O4 O 0.907633600 0.349605090 0.310569810 O5 O 0.638914960 0.836838830 1.265224230 O6 O 0.789751910 0.835228210 1.472781630 H1 H 0.833552760 0.292615310 1.050506270 H2 H 0.842003540 0.485998220 1.234456580 H3 H 0.575439930 0.488881930 0.867588240 H4 H 0.937957970 0.312139540 0.893690650 H5 H 0.577756640 0.295378320 0.698459350 H6 H 0.736854010 0.079522030 1.045589690 H7 H 0.671386340 0.315018950 0.526825940 H8 H 0.470292140 0.082383390 0.678702100 H9 H 1.024440330 0.330522920 0.731083980 H10 H 0.770481960 0.333276450 0.381581360 H11 H 0.380929110 -0.117350310 0.675803120 H12 H 0.634888540 -0.120079630 1.025334540 H13 H 0.838612980 0.667397510 1.391199750 H14 H 0.584645560 0.670133230 1.041691040 #END data_TH5_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 16.0072 _cell_length_b 16.2093 _cell_length_c 16.7477 _cell_angle_alpha 90.0 _cell_angle_beta 131.8394 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.648614900 0.117295860 0.861046670 C2 C 0.745999400 -0.033766950 1.122874520 C3 C 0.497407180 0.230152370 0.789704560 C4 C 0.465963870 0.301294360 0.811585190 C5 C 0.750241170 0.092634390 1.050391180 C6 C 0.538945960 0.335863090 0.914558460 C7 C 0.673021200 -0.068337060 1.019903230 C8 C 0.643445860 0.299324610 0.995759330 C9 C 0.760952570 0.143419150 0.896714270 C10 C 0.638595340 -0.021920100 0.931765570 C11 C 0.783684440 0.181271770 1.051621750 C12 C 0.673810890 0.229116560 0.973474490 C13 C 0.900018750 0.162994280 0.883080860 C14 C 0.600697800 0.194486320 0.870314490 C15 C 0.793399670 0.135838970 0.838461910 C16 C 0.677128890 0.058002680 0.947233270 C17 C 0.784633400 0.047257080 1.137821070 C18 C 0.939444320 0.205003490 1.044518080 C19 C 0.834068810 0.178047690 0.999875420 C20 C 0.973004130 0.197557630 0.986056530 C21 C 1.119759030 0.219361430 0.976818160 C22 C 1.039808160 0.181496010 0.864014260 C23 C 0.665253070 -0.200254100 1.089801970 C24 C 0.745190770 -0.162380830 1.202603290 C25 C 0.403466490 0.447562030 0.858849000 C26 C 0.323513790 0.409689390 0.746047960 N1 N 0.362843110 0.339682680 0.733264450 N2 N 0.504217830 0.406646450 0.932737730 N3 N 0.936885300 0.156791010 0.827811200 N4 N 1.078270500 0.223742530 1.027292370 N5 N 0.636690570 -0.149144830 1.008760760 N6 N 0.778066760 -0.082180630 1.208231010 O1 O 1.065666480 0.174041950 0.811183310 O2 O 1.212216860 0.243466590 1.017957170 O3 O 0.630195840 -0.269823030 1.073706440 O4 O 0.776720810 -0.200392680 1.280483600 O5 O 0.379379480 0.508765890 0.880813790 O6 O 0.232810390 0.439335240 0.674036810 H1 H 0.591867340 0.090414140 0.780978740 H2 H 0.440292430 0.203885530 0.709720770 H3 H 0.699319580 0.326575490 1.075201020 H4 H 0.582079650 -0.049262520 0.852388020 H5 H 0.840432520 0.208147620 1.131693020 H6 H 0.737540850 0.109173060 0.758684170 H7 H 0.841111610 0.073434530 1.217867740 H8 H 0.996583430 0.231848120 1.124170130 H9 H 0.583966780 -0.174946600 0.934882300 H10 H 0.830736520 -0.058050810 1.283069670 H11 H 1.131895190 0.248835170 1.101561550 H12 H 0.885104530 0.131955450 0.753361270 H13 H 0.309239900 0.315420070 0.658518680 H14 H 0.556024240 0.432316480 1.006708530 #END data_TH5_00346 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 24.5269 _cell_length_b 17.9226 _cell_length_c 12.3562 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.404434680 0.599380020 0.330085710 C2 C 0.259425470 0.683136610 0.175852160 C3 C 0.492981780 0.678428740 0.311912410 C4 C 0.519316190 0.746568830 0.330861480 C5 C 0.325757870 0.682854320 0.319243180 C6 C 0.491382070 0.804950930 0.382098810 C7 C 0.287357860 0.624753300 0.124616510 C8 C 0.437083970 0.795254770 0.414437520 C9 C 0.384606640 0.578780340 0.443500610 C10 C 0.334799900 0.595362330 0.171248350 C11 C 0.352735870 0.707428640 0.424910660 C12 C 0.411401070 0.727822480 0.395418080 C13 C 0.370953280 0.501301510 0.600136080 C14 C 0.439386050 0.669334340 0.344090100 C15 C 0.391807570 0.511175660 0.495533300 C16 C 0.353741600 0.624366680 0.267913780 C17 C 0.278903860 0.712191610 0.273776660 C18 C 0.335905430 0.627995920 0.598057060 C19 C 0.356620140 0.637266890 0.494829660 C20 C 0.343015900 0.559681190 0.651370980 C21 C 0.327640590 0.482554190 0.815227590 C22 C 0.358243090 0.418600870 0.759100400 C23 C 0.220283870 0.622300600 -0.025574630 C24 C 0.189687370 0.686262760 0.030547630 C25 C 0.572459940 0.887302490 0.370831460 C26 C 0.603059260 0.823349030 0.314695110 N1 N 0.573281800 0.758676040 0.300055540 N2 N 0.519169650 0.871770710 0.399307310 N3 N 0.377076550 0.434307290 0.656187100 N4 N 0.322955790 0.547396750 0.755435030 N5 N 0.266519330 0.597568600 0.027320580 N6 N 0.212407880 0.710660280 0.126575500 O1 O 0.365190310 0.358961840 0.802369190 O2 O 0.309101210 0.476199660 0.905263250 O3 O 0.204779280 0.595787990 -0.109952180 O4 O 0.148695920 0.713044990 -0.007079350 O5 O 0.593737010 0.946804160 0.388526240 O6 O 0.649828040 0.829571250 0.285610590 H1 H 0.426154160 0.553983040 0.290243940 H2 H 0.514974290 0.633589280 0.272191360 H3 H 0.415828080 0.840804850 0.454037440 H4 H 0.356118040 0.550170320 0.130923810 H5 H 0.331013200 0.752825240 0.464746470 H6 H 0.413371440 0.465626410 0.456592700 H7 H 0.256973790 0.757386190 0.312780670 H8 H 0.314215340 0.672831040 0.638438530 H9 H 0.286249860 0.555407810 -0.010624490 H10 H 0.191799180 0.752824800 0.162625240 H11 H 0.302693220 0.589041920 0.793473690 H12 H 0.397157160 0.391633650 0.620223250 H13 H 0.593981260 0.717032000 0.262952650 H14 H 0.499527530 0.914443310 0.436215780 #END data_TH5_00347 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 28.9512 _cell_length_b 11.1408 _cell_length_c 17.4149 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.359829040 0.023991700 0.188752540 C2 C 0.347132950 -0.200533500 -0.011344910 C3 C 0.348043750 -0.076619100 0.322208490 C4 C 0.362441180 -0.164080340 0.374845990 C5 C 0.388576790 -0.127016200 0.098744810 C6 C 0.399595800 -0.239744090 0.356920230 C7 C 0.309979140 -0.124867770 0.006578500 C8 C 0.422390840 -0.228028200 0.286337470 C9 C 0.404710290 0.092515200 0.174054330 C10 C 0.312261870 -0.049891850 0.071070320 C11 C 0.428591500 -0.116040830 0.155576000 C12 C 0.407955150 -0.141471990 0.234717720 C13 C 0.454472470 0.264376700 0.161909950 C14 C 0.370733970 -0.065669840 0.252676560 C15 C 0.410801110 0.215553090 0.176999190 C16 C 0.351355420 -0.051215710 0.116701850 C17 C 0.386610430 -0.201304080 0.035202830 C18 C 0.485147540 0.064150930 0.141120910 C19 C 0.441931940 0.016715430 0.156093280 C20 C 0.491626400 0.188714720 0.143978940 C21 C 0.544659450 0.362320860 0.130630600 C22 C 0.503958530 0.445205570 0.150270560 C23 C 0.265524720 -0.197087460 -0.106071310 C24 C 0.306224060 -0.279985610 -0.125702020 C25 C 0.392777640 -0.344748600 0.482001400 C26 C 0.352073800 -0.261868050 0.501635730 N1 N 0.340771480 -0.178914480 0.445711260 N2 N 0.412744390 -0.325487100 0.410986520 N3 N 0.462487520 0.387731350 0.164111410 N4 N 0.534459850 0.241162700 0.129373420 N5 N 0.271398100 -0.127036490 -0.041317110 N6 N 0.343371510 -0.273603210 -0.076041060 O1 O 0.508170380 0.552908840 0.153289880 O2 O 0.582781220 0.400970540 0.117301230 O3 O 0.230949720 -0.193855910 -0.144767040 O4 O 0.305554570 -0.345829410 -0.180746950 O5 O 0.406177630 -0.421163290 0.525814300 O6 O 0.331558840 -0.269240010 0.561803460 H1 H 0.330938390 0.082825980 0.202689040 H2 H 0.319244800 -0.018497440 0.336648330 H3 H 0.451113460 -0.287054710 0.273023400 H4 H 0.283309190 0.008339920 0.084439270 H5 H 0.457480450 -0.174877720 0.141634250 H6 H 0.382268800 0.274915330 0.190823930 H7 H 0.415181690 -0.260213160 0.020818600 H8 H 0.514137480 0.006371570 0.127183320 H9 H 0.244294830 -0.072878390 -0.029104480 H10 H 0.369927260 -0.328733460 -0.089710720 H11 H 0.561620180 0.187664040 0.116348110 H12 H 0.435986190 0.443509450 0.176973920 H13 H 0.313881290 -0.124939390 0.459461040 H14 H 0.439518560 -0.380781670 0.398851470 #END data_TH5_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 12.3926 _cell_length_b 12.6751 _cell_length_c 20.0102 _cell_angle_alpha 90.0 _cell_angle_beta 63.3446 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.522472720 0.544518620 0.249094570 C2 C 0.327843860 0.362790410 0.449574350 C3 C 0.744261850 0.489559250 0.162243820 C4 C 0.823741040 0.411051360 0.117904210 C5 C 0.410355610 0.388572710 0.316658190 C6 C 0.778995560 0.312336210 0.110729130 C7 C 0.372584690 0.461506050 0.456750450 C8 C 0.654724890 0.292024750 0.147887900 C9 C 0.433516630 0.551543010 0.215572550 C10 C 0.436608090 0.523961640 0.393324620 C11 C 0.439660440 0.361824690 0.235816570 C12 C 0.576917700 0.369953010 0.191538840 C13 C 0.313933480 0.635037390 0.163517220 C14 C 0.621743870 0.468847290 0.198725640 C15 C 0.396609560 0.642299090 0.193352130 C16 C 0.455180010 0.487465740 0.323846820 C17 C 0.347075130 0.326423510 0.378965000 C18 C 0.307061560 0.444770060 0.179001850 C19 C 0.388686290 0.452649900 0.208386890 C20 C 0.269181150 0.536323880 0.156346790 C21 C 0.143835800 0.617765480 0.102346450 C22 C 0.192856760 0.725902280 0.110203870 C23 C 0.289603440 0.439560390 0.594096520 C24 C 0.240600480 0.331415490 0.586234510 C25 C 0.985119590 0.248130900 0.027102460 C26 C 1.034137350 0.356266850 0.034967370 N1 N 0.948003600 0.427798700 0.079954930 N2 N 0.861326550 0.236573420 0.066056630 N3 N 0.273785660 0.724025190 0.140266310 N4 N 0.187090190 0.532802400 0.126378840 N5 N 0.351342720 0.494532990 0.528065990 N6 N 0.264664520 0.303311890 0.514165920 O1 O 0.162396450 0.806521840 0.091323220 O2 O 0.072552660 0.608293680 0.076907580 O3 O 0.274857490 0.473608060 0.653943130 O4 O 0.185041960 0.275359100 0.639529560 O5 O 1.050696970 0.178508960 -0.010545960 O6 O 1.140554490 0.376733420 0.003877670 H1 H 0.557262950 0.621277020 0.254675580 H2 H 0.779829110 0.565710700 0.167424180 H3 H 0.621018380 0.215342190 0.141962490 H4 H 0.470865840 0.600257930 0.399491760 H5 H 0.404865690 0.285065490 0.230241580 H6 H 0.430702440 0.719099060 0.198663240 H7 H 0.312055410 0.249889200 0.374022910 H8 H 0.271866700 0.368739710 0.173212670 H9 H 0.383100720 0.565650070 0.534127940 H10 H 0.231813110 0.231853230 0.509862160 H11 H 0.153985000 0.462071620 0.120852360 H12 H 0.305303570 0.795864240 0.145104630 H13 H 0.981656720 0.498695990 0.084609740 H14 H 0.830355620 0.164903980 0.060341160 #END data_TH5_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 12.3145 _cell_length_b 12.3255 _cell_length_c 31.0079 _cell_angle_alpha 90.0 _cell_angle_beta 129.1936 _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 0.044776490 0.915832860 0.674823490 C2 C 0.281260650 0.618713050 0.728639520 C3 C 0.167337110 1.092010130 0.678779750 C4 C 0.232302510 1.147195300 0.661009580 C5 C 0.145186840 0.760805530 0.661723140 C6 C 0.246833900 1.096825870 0.624370930 C7 C 0.266725930 0.669079140 0.765277400 C8 C 0.196419120 0.991217700 0.605465550 C9 C -0.095680670 0.884299360 0.619468750 C10 C 0.190834510 0.765962030 0.749892170 C11 C 0.071670600 0.822611950 0.607016100 C12 C 0.132441620 0.937336290 0.623214010 C13 C -0.346153080 0.866885820 0.551442880 C14 C 0.117881450 0.987797640 0.659918020 C15 C -0.227121220 0.900856180 0.604065310 C16 C 0.130628530 0.811264280 0.698427680 C17 C 0.219917360 0.665173390 0.676576000 C18 C -0.198045250 0.800054910 0.530752320 C19 C -0.081123630 0.833835060 0.582764310 C20 C -0.331622510 0.816509690 0.514805560 C21 C -0.589120540 0.796214280 0.442969950 C22 C -0.605037860 0.851395650 0.483105340 C23 C 0.406282260 0.524956660 0.835963640 C24 C 0.422215690 0.469787000 0.795829830 C25 C 0.365494700 1.258760170 0.623794690 C26 C 0.349586020 1.313934600 0.663934470 N1 N 0.284000300 1.252310200 0.678757140 N2 N 0.312152200 1.154737690 0.607783950 N3 N -0.481025770 0.881611340 0.533847950 N4 N -0.452877250 0.784021370 0.462876810 N5 N 0.329493940 0.620007990 0.816640400 N6 N 0.357639210 0.522437070 0.745666130 O1 O -0.718281250 0.866989650 0.470884180 O2 O -0.689103650 0.765853830 0.397308200 O3 O 0.457541190 0.487428570 0.881144210 O4 O 0.486763480 0.386303060 0.807576440 O5 O 0.420867670 1.303622250 0.607570280 O6 O 0.391717740 1.404760410 0.681156510 H1 H 0.033477390 0.954996020 0.703313240 H2 H 0.156610820 1.131736560 0.707145690 H3 H 0.208197700 0.952960300 0.577109440 H4 H 0.180214100 0.804298180 0.778562950 H5 H 0.082974880 0.783441990 0.578529180 H6 H -0.239522630 0.939772900 0.632113630 H7 H 0.231790750 0.625526580 0.648521380 H8 H -0.187949660 0.760976740 0.502078410 H9 H 0.319892920 0.655436070 0.843539460 H10 H 0.369038690 0.485128050 0.719651460 H11 H -0.444045200 0.747532670 0.435967940 H12 H -0.493178310 0.917867150 0.559856000 H13 H 0.274284250 1.289734200 0.705229180 H14 H 0.323409470 1.119421000 0.581335070 #END data_TH5_00350 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.4246 _cell_length_b 10.9161 _cell_length_c 24.2757 _cell_angle_alpha 90.0 _cell_angle_beta 53.9289 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.316214840 1.118833400 0.077668450 C2 C 0.171094490 0.935795890 0.240123420 C3 C 0.397979150 1.128486020 0.085272610 C4 C 0.436107700 1.064211620 0.088831250 C5 C 0.262635080 0.935680070 0.137657250 C6 C 0.436107370 0.935795110 0.088832350 C7 C 0.171093620 1.064211120 0.240121540 C8 C 0.397977520 0.871518970 0.085276950 C9 C 0.325521310 1.064324960 0.013569790 C10 C 0.217251560 1.128488840 0.188454840 C11 C 0.316213440 0.881170640 0.077671130 C12 C 0.360488200 0.935677390 0.081781010 C13 C 0.341408060 1.064207850 -0.095926960 C14 C 0.360489260 1.064326050 0.081778520 C15 C 0.333398650 1.128482540 -0.040715380 C16 C 0.262634810 1.064327430 0.137656150 C17 C 0.217252750 0.871518130 0.188457880 C18 C 0.333392120 0.871518510 -0.040710810 C19 C 0.325519010 0.935676030 0.013571650 C20 C 0.341404010 0.935791970 -0.095924230 C21 C 0.357785610 0.929661180 -0.208792750 C22 C 0.357788100 1.070335290 -0.208794600 C23 C 0.076730480 1.070340690 0.345733720 C24 C 0.076733170 0.929664840 0.345739320 C25 C 0.514042730 0.929667440 0.096123000 C26 C 0.514040230 1.070342920 0.096127290 N1 N 0.474765150 1.124384320 0.092444150 N2 N 0.474764140 0.875624360 0.092447540 N3 N 0.349532380 1.124379680 -0.151909950 N4 N 0.349522400 0.875618610 -0.151903330 N5 N 0.124291100 1.124381860 0.292509130 N6 N 0.124290980 0.875624720 0.292509520 O1 O 0.364551190 1.128932590 -0.255400110 O2 O 0.364556220 0.871062180 -0.255401910 O3 O 0.037763280 1.128941080 0.389335250 O4 O 0.037770850 0.871064360 0.389349940 O5 O 0.546214440 0.871067030 0.099151140 O6 O 0.546206270 1.128944580 0.099166060 H1 H 0.316213620 1.218686420 0.077668400 H2 H 0.398328570 1.227893940 0.085302010 H3 H 0.398324970 0.772111060 0.085311720 H4 H 0.216829800 1.227896770 0.188926800 H5 H 0.316210410 0.781317600 0.077675460 H6 H 0.333474920 1.227890630 -0.041221560 H7 H 0.216830630 0.772110120 0.188929890 H8 H 0.333461230 0.772110410 -0.041212140 H9 H 0.123683900 1.217115180 0.293184040 H10 H 0.123687070 0.782891410 0.293189470 H11 H 0.349627430 0.782885110 -0.152628800 H12 H 0.349636480 1.217113080 -0.152635250 H13 H 0.475261310 1.217117830 0.092500610 H14 H 0.475264460 0.782890860 0.092497590 #END data_TH5_00351 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.167 _cell_length_b 31.1693 _cell_length_c 17.047 _cell_angle_alpha 38.8789 _cell_angle_beta 38.9597 _cell_angle_gamma 35.1416 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.828654550 0.278307920 0.229748240 C2 C 0.449279230 0.401616540 -0.043039650 C3 C 0.364200710 0.289604080 0.464410260 C4 C 0.096001600 0.275564180 0.587583530 C5 C 0.601926900 0.291375840 0.152122570 C6 C -0.000230580 0.239489150 0.613232860 C7 C 0.545521490 0.437690360 -0.068692640 C8 C 0.171627750 0.217418700 0.515734350 C9 C 1.132653350 0.193833360 0.226741210 C10 C 0.670699350 0.400177520 0.016864790 C11 C 0.650555950 0.211543920 0.277216160 C12 C 0.436032300 0.231496660 0.394435950 C13 C 1.721704100 0.075655110 0.202998010 C14 C 0.532443240 0.267635380 0.368741410 C15 C 1.472800010 0.153284330 0.202147060 C16 C 0.698335260 0.327515690 0.126425420 C17 C 0.478116870 0.327989700 0.068196810 C18 C 1.280253350 0.081100030 0.253456790 C19 C 1.036252570 0.157693840 0.252431890 C20 C 1.625481780 0.039582010 0.228637690 C21 C 2.228138360 -0.083923730 0.205379830 C22 C 2.333549040 -0.044405970 0.177287810 C23 C 0.392752990 0.553004170 -0.271081340 C24 C 0.287291080 0.513489990 -0.242971930 C25 C -0.454681750 0.245996090 0.839994270 C26 C -0.349281790 0.285520850 0.811891690 N1 N -0.082026920 0.296546340 0.687433580 N2 N -0.268447430 0.226665550 0.737119570 N3 N 2.067995680 0.032154450 0.178833280 N4 N 1.881601160 -0.037723180 0.228496100 N5 N 0.512525690 0.510940010 -0.180481520 N6 N 0.326121150 0.441056780 -0.130795450 O1 O 2.628209320 -0.078230800 0.155471170 O2 O 2.434962440 -0.150676550 0.206990720 O3 O 0.371749190 0.616362690 -0.365863620 O4 O 0.178383330 0.543932950 -0.314325270 O5 O -0.684408970 0.232950140 0.944812480 O6 O -0.491221040 0.305412070 0.893290860 H1 H 0.903484720 0.306359690 0.209800350 H2 H 0.436693900 0.317564210 0.445563920 H3 H 0.095118290 0.189531040 0.536596790 H4 H 0.744486510 0.428611920 -0.003889890 H5 H 0.575721540 0.183496770 0.297154710 H6 H 1.549998950 0.180665020 0.182189660 H7 H 0.402925530 0.300570590 0.087152150 H8 H 1.208479360 0.052632250 0.273193270 H9 H 0.581030350 0.537717570 -0.200301240 H10 H 0.255600790 0.415736450 -0.113558020 H11 H 1.816016980 -0.064557700 0.246860390 H12 H 2.141392460 0.057423570 0.160150340 H13 H -0.015463850 0.322661300 0.670353350 H14 H -0.340843920 0.200670150 0.757091850 #END data_TH5_00352 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.8764 _cell_length_b 12.2515 _cell_length_c 22.3112 _cell_angle_alpha 90.0 _cell_angle_beta 87.2732 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.315141620 0.189593340 0.663164180 C2 C 0.514902260 0.237390990 0.499158750 C3 C 0.282119800 0.358046720 0.732878130 C4 C 0.239149240 0.464049680 0.739813900 C5 C 0.342547560 0.253348300 0.559635430 C6 C 0.187641460 0.515265930 0.692060690 C7 C 0.566409280 0.186171640 0.546910430 C8 C 0.179053540 0.460534190 0.637321350 C9 C 0.212392880 0.127337200 0.642511990 C10 C 0.505308320 0.168559790 0.601329000 C11 C 0.219816450 0.284379690 0.574785900 C12 C 0.221692990 0.355929750 0.630859820 C13 C 0.074180350 -0.016122920 0.641805970 C14 C 0.273291830 0.304620120 0.678699760 C15 C 0.169628220 0.030605770 0.666042180 C16 C 0.394148260 0.202038790 0.607474000 C17 C 0.402237490 0.271052190 0.505772960 C18 C 0.066566210 0.133082800 0.570482650 C19 C 0.160793860 0.178643500 0.594670870 C20 C 0.022676830 0.035088360 0.594050220 C21 C -0.122205590 -0.110381350 0.591092070 C22 C -0.065783250 -0.166483160 0.643405030 C23 C 0.746473260 0.167303960 0.486802350 C24 C 0.690051740 0.223422580 0.434493320 C25 C 0.150067930 0.682011940 0.752815190 C26 C 0.206500880 0.625909600 0.805125440 N1 N 0.245863110 0.521543200 0.793455020 N2 N 0.146087340 0.620757230 0.700950520 N3 N 0.027674270 -0.113488660 0.663844260 N4 N -0.072093100 -0.014286610 0.571332590 N5 N 0.678640440 0.154037900 0.538343160 N6 N 0.578861760 0.253247740 0.445840060 O1 O -0.101087820 -0.250932040 0.664914020 O2 O -0.204527380 -0.148081010 0.569025910 O3 O 0.843307600 0.137133550 0.482829350 O4 O 0.739883530 0.240018320 0.386942900 O5 O 0.112088860 0.773236500 0.757046330 O6 O 0.215548550 0.670397440 0.852936210 H1 H 0.355194390 0.149767420 0.700294640 H2 H 0.321832060 0.319132210 0.770126260 H3 H 0.139026050 0.500916230 0.600636740 H4 H 0.545975640 0.128840310 0.638016060 H5 H 0.179771110 0.324204120 0.537652580 H6 H 0.208861600 -0.009698110 0.703007340 H7 H 0.363157850 0.310623990 0.468527880 H8 H 0.026061980 0.172064680 0.533510760 H9 H 0.716974100 0.116940790 0.572425050 H10 H 0.542806840 0.290133040 0.410957400 H11 H -0.110204820 0.021746200 0.536844080 H12 H 0.063956070 -0.151425430 0.698322920 H13 H 0.282847840 0.485621170 0.828341490 H14 H 0.108669330 0.658801200 0.666871610 #END data_TH5_00353 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.6397 _cell_length_b 13.8544 _cell_length_c 37.8227 _cell_angle_alpha 90.0 _cell_angle_beta 163.4085 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.636487820 0.300793420 0.465043300 C2 C 1.261017600 0.192764340 0.677298900 C3 C 0.723023210 0.303205060 0.571557770 C4 C 0.879189840 0.337007960 0.669405730 C5 C 1.061653630 0.315835210 0.624350660 C6 C 1.095369770 0.398047550 0.759325550 C7 C 1.044836430 0.131725940 0.587377230 C8 C 1.155613810 0.425345560 0.751493530 C9 C 0.555769590 0.394922330 0.410826680 C10 C 0.836007170 0.163201080 0.515630610 C11 C 1.036576980 0.413759690 0.631459630 C12 C 1.000455240 0.391649120 0.654617620 C13 C 0.261319420 0.511511580 0.253079790 C14 C 0.783881300 0.330500770 0.564533900 C15 C 0.301690240 0.422200050 0.287657580 C16 C 0.845084430 0.254685800 0.534268430 C17 C 1.268603100 0.285345160 0.695570330 C18 C 0.734271550 0.544337970 0.467585550 C19 C 0.772340950 0.456071250 0.500908030 C20 C 0.477499190 0.572548510 0.342997200 C21 C 0.184104950 0.695585760 0.184608050 C22 C -0.052709490 0.628720880 0.086106790 C23 C 1.240192010 0.002017390 0.637727990 C24 C 1.477025160 0.068880140 0.736242940 C25 C 1.203777250 0.407588110 0.871654040 C26 C 0.966972940 0.340715310 0.773155610 N1 N 0.826540680 0.311696890 0.680855590 N2 N 1.245313360 0.429937360 0.855043910 N3 N 0.009381670 0.542490930 0.130255110 N4 N 0.428156450 0.660726940 0.304438360 N5 N 1.045571810 0.040230610 0.572356310 N6 N 1.464332050 0.158473020 0.746538860 O1 O -0.276763210 0.650468430 -0.022099440 O2 O 0.157337320 0.773045890 0.158467130 O3 O 1.226445720 -0.078185930 0.619242380 O4 O 1.660606120 0.044377890 0.799843220 O5 O 1.342970550 0.438159620 0.957314680 O6 O 0.908892100 0.315564570 0.776760510 H1 H 0.468393260 0.253329670 0.395123690 H2 H 0.556109800 0.255986190 0.502430470 H3 H 1.323401430 0.472624760 0.821585210 H4 H 0.669582330 0.115382430 0.446268340 H5 H 1.204679490 0.461218220 0.701380960 H6 H 0.132986740 0.375487210 0.217324960 H7 H 1.436865990 0.332030450 0.765420490 H8 H 0.900263130 0.592122960 0.536464960 H9 H 0.890774140 -0.004659770 0.507767570 H10 H 1.621767650 0.201736690 0.811827850 H11 H 0.582312210 0.705578430 0.368325280 H12 H -0.148679160 0.499183270 0.064275470 H13 H 0.671085480 0.267649220 0.616626800 H14 H 1.402060430 0.474055960 0.920675610 #END data_TH5_00354 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 16.505 _cell_length_b 10.4554 _cell_length_c 16.8271 _cell_angle_alpha 90.0 _cell_angle_beta 68.7403 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.291672430 0.010494570 0.228533910 C2 C 0.044583780 0.200141920 0.340044510 C3 C 0.363614290 -0.077586220 0.331805990 C4 C 0.357567180 -0.159708960 0.399531240 C5 C 0.133908790 0.011524520 0.302568940 C6 C 0.283638520 -0.236370720 0.436034510 C7 C 0.118510800 0.276803830 0.303539120 C8 C 0.215678730 -0.230987000 0.404852520 C9 C 0.276669540 -0.081596950 0.164659570 C10 C 0.200589280 0.220104420 0.266355630 C11 C 0.154850610 -0.131383350 0.296091180 C12 C 0.222177630 -0.149664720 0.337993660 C13 C 0.304569310 -0.183381020 0.029098840 C14 C 0.296240720 -0.072866300 0.301423280 C15 C 0.327470730 -0.093723910 0.079200850 C16 C 0.207969860 0.088324820 0.265999340 C17 C 0.052654120 0.066697040 0.339404700 C18 C 0.179532850 -0.247116750 0.152241140 C19 C 0.202605380 -0.158394510 0.201227670 C20 C 0.230637730 -0.260036660 0.065599870 C21 C 0.255941330 -0.368549810 -0.072420270 C22 C 0.336928450 -0.284573600 -0.112406290 C23 C 0.029893380 0.474814910 0.340442960 C24 C -0.051090970 0.390834190 0.380440780 C25 C 0.343381270 -0.329445530 0.538887410 C26 C 0.424364230 -0.245457790 0.498903840 N1 N 0.423591860 -0.168141580 0.432575570 N2 N 0.280381700 -0.316644300 0.503288640 N3 N 0.353510110 -0.199465350 -0.057328660 N4 N 0.210291480 -0.347955390 0.013378830 N5 N 0.107446850 0.409124510 0.305611640 N6 N -0.035760540 0.260620120 0.376320710 O1 O 0.382567120 -0.292886170 -0.186774480 O2 O 0.234117850 -0.446838960 -0.113472030 O3 O 0.025578880 0.590047830 0.339729410 O4 O -0.122874170 0.436100580 0.413059790 O5 O 0.335761030 -0.401326430 0.597309230 O6 O 0.484210050 -0.247355680 0.524019590 H1 H 0.349155920 0.070106980 0.200149410 H2 H 0.421126660 -0.018644360 0.303998220 H3 H 0.158732270 -0.290729210 0.433562970 H4 H 0.257405660 0.280318290 0.238271770 H5 H 0.097363030 -0.190987370 0.324476770 H6 H 0.384830690 -0.034852210 0.050320770 H7 H -0.004986330 0.008220830 0.367833480 H8 H 0.122429580 -0.306923410 0.179872650 H9 H 0.160240270 0.465732190 0.279494470 H10 H -0.089736550 0.206506390 0.402932960 H11 H 0.157090750 -0.403989740 0.038839500 H12 H 0.407080230 -0.144777100 -0.084587390 H13 H 0.477379130 -0.113342550 0.406874100 H14 H 0.227401590 -0.372576580 0.530301600 #END data_TH5_00355 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.1479 _cell_length_b 10.3866 _cell_length_c 19.2865 _cell_angle_alpha 90.0 _cell_angle_beta 103.4589 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.152496150 0.883887640 0.257809110 C2 C 0.240560190 0.629919560 0.415457320 C3 C 0.137723140 0.815282730 0.124758710 C4 C 0.118099910 0.723821270 0.072169510 C5 C 0.163604420 0.690200980 0.331910450 C6 C 0.094311020 0.612811130 0.089837650 C7 C 0.264348740 0.740930600 0.397791710 C8 C 0.090121900 0.593144540 0.160113660 C9 C 0.106331760 0.913784760 0.287726470 C10 C 0.237463580 0.826941220 0.346812590 C11 C 0.108470150 0.678438940 0.290508650 C12 C 0.109595890 0.683899860 0.211687120 C13 C 0.044702050 1.045256570 0.326055100 C14 C 0.133426860 0.795111920 0.193986740 C15 C 0.087673460 1.034474420 0.297891700 C16 C 0.187436220 0.801411190 0.314211510 C17 C 0.189860270 0.604799260 0.382164380 C18 C 0.040074130 0.812342550 0.333253730 C19 C 0.082500700 0.802574320 0.305429190 C20 C 0.020915080 0.934247870 0.343728010 C21 C -0.043727200 1.064568120 0.384055000 C22 C -0.017668500 1.186173500 0.364697490 C23 C 0.344783700 0.684003620 0.483095460 C24 C 0.318725340 0.562387530 0.502442990 C25 C 0.077412600 0.534112260 -0.034897710 C26 C 0.103476050 0.655714790 -0.054251180 N1 N 0.121426430 0.739432990 0.001603260 N2 N 0.075344920 0.524390120 0.035828610 N3 N 0.024349960 1.164540360 0.337361770 N4 N -0.021727790 0.949499610 0.371599380 N5 N 0.314829750 0.762074410 0.432237280 N6 N 0.268746960 0.547037250 0.466462580 O1 O -0.033035910 1.292828590 0.372940640 O2 O -0.080809400 1.069912170 0.408413030 O3 O 0.388380490 0.708978810 0.510613590 O4 O 0.340613860 0.486033090 0.546073410 O5 O 0.060059410 0.453130680 -0.078684600 O6 O 0.107841930 0.676038500 -0.114160660 H1 H 0.170994510 0.970206120 0.244072720 H2 H 0.156066350 0.900890610 0.110520490 H3 H 0.071637190 0.506881690 0.173229560 H4 H 0.256233600 0.912595850 0.333520600 H5 H 0.089975110 0.592118280 0.304249190 H6 H 0.105803600 1.121013150 0.284387330 H7 H 0.171799150 0.518588770 0.396227090 H8 H 0.021377330 0.727015120 0.347111870 H9 H 0.332516690 0.841843010 0.420035570 H10 H 0.252077470 0.466470840 0.479770340 H11 H -0.039315090 0.870208530 0.384612330 H12 H 0.041121290 1.245575700 0.324858540 H13 H 0.138510530 0.819115410 -0.011960760 H14 H 0.058066280 0.443751650 0.047779350 #END data_TH5_00356 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.347 _cell_length_b 11.7646 _cell_length_c 80.8396 _cell_angle_alpha 90.0 _cell_angle_beta 15.6178 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.389970750 0.172756300 0.829185350 C2 C -0.486335770 0.205227490 0.997015630 C3 C 0.265600230 0.017125660 0.825175370 C4 C 0.013603480 -0.025829040 0.849833100 C5 C -0.259533340 0.234541060 0.935721580 C6 C -0.348548350 0.029516680 0.899352700 C7 C -0.124182930 0.149885760 0.947496160 C8 C -0.459087600 0.127872630 0.924267480 C9 C 0.451298990 0.295406740 0.814454440 C10 C 0.171612500 0.136937490 0.891780930 C11 C -0.280271340 0.275185750 0.920832560 C12 C -0.208614710 0.169687250 0.899654000 C13 C 0.818342000 0.464862000 0.753430090 C14 C 0.154195660 0.114242790 0.850044080 C15 C 0.814361100 0.351738840 0.759438010 C16 C 0.103270480 0.179096890 0.886112970 C17 C -0.553085360 0.247683580 0.990873600 C18 C 0.089688400 0.462492350 0.858529350 C19 C 0.088492020 0.350854580 0.864064190 C20 C 0.456191810 0.520210800 0.802950540 C21 C 0.817579610 0.697464910 0.742364280 C22 C 1.214298600 0.636833940 0.688117490 C23 C -0.340981280 0.117101990 1.008355190 C24 C -0.737726470 0.177718270 1.062604460 C25 C -0.510474380 -0.112295790 0.901464680 C26 C -0.113765890 -0.172929950 0.847220990 N1 N 0.111562260 -0.123408890 0.826503440 N2 N -0.589978260 -0.016198510 0.922430250 N3 N 1.175859210 0.525537580 0.699003650 N4 N 0.474317670 0.632757760 0.794933150 N5 N -0.070617400 0.108992180 0.955654120 N6 N -0.772140500 0.216205220 1.051578130 O1 O 1.535913970 0.683681130 0.639528340 O2 O 0.808690390 0.794817190 0.738965060 O3 O -0.272347730 0.079417930 1.011859910 O4 O -0.999651870 0.190522910 1.111307970 O5 O -0.735509770 -0.146702820 0.923968340 O6 O -0.008308270 -0.257860210 0.824536250 H1 H 0.671569090 0.129722100 0.790680840 H2 H 0.545304500 -0.026360620 0.786839520 H3 H -0.740081580 0.170069050 0.962600500 H4 H 0.450907560 0.093958410 0.853730560 H5 H -0.561878540 0.318219410 0.959339660 H6 H 1.096396650 0.309672640 0.720822570 H7 H -0.834472250 0.290394040 1.029489120 H8 H -0.188965640 0.506118630 0.896582920 H9 H 0.189411060 0.068838860 0.920299260 H10 H -1.035171020 0.255972850 1.087744060 H11 H 0.215233540 0.673848360 0.830287720 H12 H 1.439812570 0.486693780 0.662840060 H13 H 0.372123980 -0.164314360 0.790748190 H14 H -0.852436920 0.022836170 0.958189590 #END data_TH5_00357 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.3744 _cell_length_b 12.4957 _cell_length_c 30.5425 _cell_angle_alpha 90.0 _cell_angle_beta 53.9457 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.496538750 0.654215430 0.168555200 C2 C 0.214883030 0.585797380 0.250399940 C3 C 0.601471620 0.495281560 0.152118020 C4 C 0.636421920 0.394905800 0.128366990 C5 C 0.369056630 0.584844120 0.171734880 C6 C 0.610321950 0.345908630 0.098319930 C7 C 0.240981460 0.634797540 0.280446630 C8 C 0.549242440 0.397234360 0.091993900 C9 C 0.519960010 0.720949720 0.119893100 C10 C 0.331796620 0.658863180 0.255834920 C11 C 0.448233830 0.563535840 0.112947090 C12 C 0.515072460 0.496289210 0.115573330 C13 C 0.578855730 0.870451290 0.058529060 C14 C 0.541221040 0.545375890 0.145673780 C15 C 0.562211310 0.819566760 0.104495950 C16 C 0.395202760 0.633930500 0.201836110 C17 C 0.279570790 0.560811490 0.195708480 C18 C 0.509976320 0.721529330 0.044374010 C19 C 0.493810000 0.671866250 0.089792590 C20 C 0.552750490 0.821458540 0.028484020 C21 C 0.612245640 0.973260270 -0.036177470 C22 C 0.640839870 1.026931480 -0.003263280 C23 C 0.083280300 0.638095190 0.362936580 C24 C 0.054691080 0.584407700 0.330022500 C25 C 0.707210680 0.188499660 0.079088020 C26 C 0.735796590 0.242170520 0.112007110 N1 N 0.697328930 0.340951400 0.133616620 N2 N 0.646768870 0.246035930 0.075412190 N3 N 0.621211380 0.969865220 0.041248040 N4 N 0.570638370 0.874960530 -0.016952480 N5 N 0.174373470 0.658221320 0.334731020 N6 N 0.123816200 0.563310210 0.276525440 O1 O 0.677828740 1.112938450 -0.015659570 O2 O 0.625426700 1.014544350 -0.076000090 O3 O 0.029556960 0.660867450 0.410114490 O4 O -0.022848850 0.562439390 0.349780360 O5 O 0.735804070 0.102097680 0.058038910 O6 O 0.788198890 0.200478820 0.118388790 H1 H 0.516831170 0.692315630 0.191919770 H2 H 0.622116280 0.532519720 0.175296610 H3 H 0.529475660 0.358611250 0.068655610 H4 H 0.351289720 0.696795660 0.279457270 H5 H 0.427934440 0.525436420 0.089585930 H6 H 0.582690870 0.858181040 0.127471760 H7 H 0.258656390 0.522888390 0.172810720 H8 H 0.490037890 0.684292530 0.020834020 H9 H 0.192199300 0.693616590 0.356948500 H10 H 0.103950570 0.527928310 0.255347940 H11 H 0.552181470 0.840570220 -0.039057190 H12 H 0.640447210 1.006239330 0.062540420 H13 H 0.716797160 0.375329300 0.155206920 H14 H 0.628550700 0.209653610 0.053601240 #END data_TH5_00358 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 22.9542 _cell_length_b 10.1674 _cell_length_c 21.5182 _cell_angle_alpha 90.0 _cell_angle_beta 144.5008 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.799348420 0.990329840 0.959843530 C2 C 0.703015060 0.776953460 1.038365400 C3 C 0.902054400 0.862037810 0.965924600 C4 C 0.905720040 0.757049820 0.926984780 C5 C 0.689443860 0.835679190 0.918619360 C6 C 0.823112420 0.672766360 0.848957960 C7 C 0.785619690 0.861239320 1.116390710 C8 C 0.736754270 0.693380270 0.809791950 C9 C 0.704126540 1.061882010 0.856551700 C10 C 0.820163440 0.933075190 1.095102630 C11 C 0.646464900 0.834344830 0.815438680 C12 C 0.733772020 0.797233460 0.848666520 C13 C 0.601275170 1.245163090 0.736610760 C14 C 0.816528210 0.881670850 0.926832800 C15 C 0.694446170 1.194891320 0.836107000 C16 C 0.772199320 0.920115080 0.996786480 C17 C 0.654862580 0.764413540 0.938966070 C18 C 0.529142960 1.026242540 0.679976920 C19 C 0.621368130 0.977447470 0.778384670 C20 C 0.518665720 1.160882450 0.658586460 C21 C 0.408787140 1.345854530 0.531299760 C22 C 0.499281380 1.438181120 0.616773470 C23 C 0.803460930 0.804672750 1.243466380 C24 C 0.712975250 0.712330320 1.157995160 C25 C 0.911194960 0.540341520 0.845486560 C26 C 1.001691430 0.632664750 0.930968240 N1 N 0.990070400 0.732858140 0.963667980 N2 N 0.830049390 0.569587930 0.812521010 N3 N 0.587437900 1.378398610 0.711885520 N4 N 0.427410070 1.215134770 0.560742260 N5 N 0.831226190 0.870668160 1.214137790 N6 N 0.671204680 0.707404190 1.062989190 O1 O 0.493232450 1.554681090 0.601357430 O2 O 0.327351690 1.385432470 0.444668610 O3 O 0.846884940 0.818133410 1.329998940 O4 O 0.681020880 0.648845810 1.173323840 O5 O 0.911506160 0.448841250 0.810004000 O6 O 1.077402530 0.618074380 0.966711650 H1 H 0.863581040 1.055866940 1.020515990 H2 H 0.966411050 0.926711360 1.026324100 H3 H 0.673219380 0.627560480 0.749393600 H4 H 0.884173110 0.998047600 1.156055780 H5 H 0.582232400 0.768805900 0.754771290 H6 H 0.757921850 1.260977980 0.895954600 H7 H 0.590976570 0.698900190 0.879115440 H8 H 0.464720730 0.961844160 0.619026410 H9 H 0.890964460 0.931149540 1.271272790 H10 H 0.611644080 0.646146380 1.007436680 H11 H 0.367074790 1.155487380 0.503601640 H12 H 0.646409950 1.440477270 0.767437990 H13 H 1.050321350 0.792884260 1.020026880 H14 H 0.770989630 0.507894960 0.756179710 #END data_TH5_00359 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 50.19 _cell_length_b 9.3166 _cell_length_c 15.8917 _cell_angle_alpha 90.0 _cell_angle_beta 53.1163 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.114073010 0.376146220 0.321655650 C2 C 0.204168410 0.620224110 0.184303310 C3 C 0.058757530 0.489994550 0.479832420 C4 C 0.036116870 0.604157410 0.517841590 C5 C 0.152638650 0.568871030 0.210847850 C6 C 0.042008580 0.718152630 0.451055700 C7 C 0.198277620 0.506227110 0.251085390 C8 C 0.070547540 0.718106310 0.346192040 C9 C 0.116122440 0.328118200 0.225940060 C10 C 0.169342840 0.423223190 0.297930350 C11 C 0.124977350 0.587119270 0.198053280 C12 C 0.092764230 0.605008980 0.309324200 C13 C 0.115364120 0.163506910 0.110780000 C14 C 0.086861510 0.490806300 0.376230270 C15 C 0.112799580 0.189506990 0.202246440 C16 C 0.146736750 0.454670070 0.277752730 C17 C 0.181131270 0.651339780 0.164291320 C18 C 0.124592680 0.417609910 0.068599340 C19 C 0.122026040 0.442318370 0.159030830 C20 C 0.121258120 0.277499340 0.043990040 C21 C 0.120748430 0.113161770 -0.077831970 C22 C 0.114293000 -0.011712750 -0.004668360 C23 C 0.251121690 0.553805690 0.226830650 C24 C 0.257573440 0.678695060 0.153680110 C25 C -0.010017090 0.840348610 0.593908860 C26 C -0.016469830 0.715476620 0.667072460 N1 N 0.007411340 0.608650550 0.621570390 N2 N 0.018824510 0.829476180 0.492198200 N3 N 0.112211850 0.025880680 0.083229920 N4 N 0.123630720 0.246700760 -0.046154340 N5 N 0.221865800 0.479120910 0.268775370 N6 N 0.233278490 0.699940110 0.139402290 O1 O 0.111278810 -0.133835690 -0.023181190 O2 O 0.123106400 0.095076460 -0.157287720 O3 O 0.270372210 0.523662700 0.245960790 O4 O 0.282196940 0.752611820 0.111876930 O5 O -0.028922470 0.940596080 0.623741560 O6 O -0.040749470 0.711695720 0.757863450 H1 H 0.109492690 0.287506160 0.373584920 H2 H 0.053962590 0.402269240 0.532182890 H3 H 0.074874840 0.806873880 0.295146110 H4 H 0.165019590 0.335216820 0.349507540 H5 H 0.129560100 0.675760920 0.146122180 H6 H 0.108233460 0.100505970 0.253419360 H7 H 0.185929680 0.739819520 0.112467970 H8 H 0.129152290 0.505094300 0.016365970 H9 H 0.217953580 0.397135860 0.316821320 H10 H 0.237872610 0.782604550 0.091003290 H11 H 0.127880290 0.327927580 -0.095146060 H12 H 0.107953050 -0.057530220 0.130694260 H13 H 0.002822950 0.527092490 0.670741980 H14 H 0.022742920 0.912549660 0.444911220 #END data_TH5_00360 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 26.5634 _cell_length_b 11.5176 _cell_length_c 17.5755 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.416719980 0.249891560 0.993539310 C2 C 0.449334410 0.096674340 1.211466200 C3 C 0.366869810 0.124658050 0.895975200 C4 C 0.322669840 0.063458810 0.879086780 C5 C 0.393550200 0.188642910 1.122075900 C6 C 0.283546400 0.058278340 0.932506440 C7 C 0.488458250 0.101858010 1.158048550 C8 C 0.288582650 0.114288520 1.002871050 C9 C 0.396068020 0.369561720 1.014519820 C10 C 0.479930680 0.150825600 1.086211910 C11 C 0.344314000 0.240303670 1.092404810 C12 C 0.332334470 0.174494140 1.019075900 C13 C 0.389129000 0.577753790 1.011686920 C14 C 0.371528220 0.179685920 0.965559080 C15 C 0.412191180 0.475365100 0.986401260 C16 C 0.432744350 0.193833510 1.068560890 C17 C 0.401640620 0.140454820 1.193106260 C18 C 0.333908070 0.465001760 1.093301360 C19 C 0.356874990 0.364372930 1.068038270 C20 C 0.350008100 0.572574940 1.065110300 C21 C 0.341020740 0.786927970 1.064683870 C22 C 0.383877240 0.792601450 1.006162890 C23 C 0.547793970 0.007324160 1.247696800 C24 C 0.504933490 0.001635820 1.306212130 C25 C 0.231359450 -0.061797990 0.845881640 C26 C 0.274219380 -0.056130650 0.787364900 N1 N 0.316042540 0.006454900 0.809824330 N2 N 0.240255390 -0.003582530 0.913305580 N3 N 0.403930400 0.686623800 0.985180960 N4 N 0.328148590 0.676591580 1.088672360 N5 N 0.535293110 0.057262680 1.178746280 N6 N 0.459506350 0.047230480 1.282225750 O1 O 0.398790570 0.883578500 0.980559430 O2 O 0.320224090 0.873176440 1.087824370 O3 O 0.589379090 -0.029429480 1.261394530 O4 O 0.510808580 -0.039869730 1.368656950 O5 O 0.192733440 -0.113665550 0.833445060 O6 O 0.271303710 -0.103286520 0.726178900 H1 H 0.447142190 0.253920060 0.952003280 H2 H 0.396930110 0.128136490 0.854223570 H3 H 0.258072430 0.109740750 1.043825430 H4 H 0.510473350 0.154410930 1.045271740 H5 H 0.313894400 0.236271890 1.133945060 H6 H 0.442443310 0.480332580 0.945032420 H7 H 0.371611880 0.136022930 1.234871060 H8 H 0.303592930 0.461951040 1.134644590 H9 H 0.563915360 0.060402250 1.140764460 H10 H 0.431621690 0.042875780 1.321390980 H11 H 0.299850620 0.674231640 1.127229320 H12 H 0.432137740 0.691744020 0.946587370 H13 H 0.343974250 0.009410620 0.770679440 H14 H 0.211679900 -0.008098250 0.951308480 #END data_TH5_00361 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 23.3725 _cell_length_b 17.6006 _cell_length_c 10.8789 _cell_angle_alpha 91.8368 _cell_angle_beta 63.361 _cell_angle_gamma 149.1845 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.344818250 0.132907040 0.161679240 C2 C 0.905279980 0.816009590 -0.182938080 C3 C 0.307487800 0.107695870 -0.040234980 C4 C 0.371290820 0.158661430 -0.216845820 C5 C 0.688196310 0.490482190 -0.104080760 C6 C 0.522888480 0.275712710 -0.370736290 C7 C 0.753683100 0.698957880 -0.029044090 C8 C 0.610845420 0.341926960 -0.348180440 C9 C 0.296056100 0.000862300 0.258209890 C10 C 0.568273690 0.476175870 0.087814950 C11 C 0.625384230 0.349538100 -0.123128690 C12 C 0.546982060 0.290947810 -0.173386920 C13 C 0.102980190 -0.309462830 0.534577950 C14 C 0.395107660 0.173680740 -0.019215960 C15 C 0.124527810 -0.211518830 0.472175010 C16 C 0.536326390 0.373220730 0.050087790 C17 C 0.871632100 0.710405440 -0.220137800 C18 C 0.427884600 0.022712410 0.164243990 C19 C 0.447930330 0.118128400 0.104043340 C20 C 0.254581620 -0.192405920 0.380692290 C21 C 0.062652480 -0.506811540 0.658355180 C22 C -0.103417560 -0.635038350 0.826931670 C23 C 0.970342540 1.029007290 -0.103092160 C24 C 1.136418550 1.157243710 -0.271693630 C25 C 0.505473420 0.265771360 -0.581685720 C26 C 0.339414540 0.137562590 -0.413113500 N1 N 0.288024950 0.096104800 -0.245720710 N2 N 0.581692200 0.322852450 -0.543829920 N3 N -0.066839130 -0.523024780 0.748052640 N4 N 0.226839150 -0.296263080 0.449953880 N5 N 0.793709630 0.810599760 0.002675370 N6 N 1.087368000 1.037336080 -0.295423910 O1 O -0.254830660 -0.820578980 1.014840400 O2 O 0.049579790 -0.585544530 0.705814380 O3 O 0.993603720 1.114165180 -0.066448320 O4 O 1.298048370 1.349249840 -0.375535060 O5 O 0.564507640 0.312826030 -0.736011460 O6 O 0.260112510 0.077822860 -0.427007180 H1 H 0.226942270 0.041894180 0.281341270 H2 H 0.190020700 0.017009580 0.077987170 H3 H 0.728090340 0.432471540 -0.468220250 H4 H 0.451923280 0.387068240 0.206577010 H5 H 0.743269480 0.440564760 -0.242793040 H6 H 0.006282070 -0.303562910 0.592572470 H7 H 0.989984040 0.802513320 -0.339626400 H8 H 0.544352900 0.111900470 0.046392610 H9 H 0.685670750 0.728222680 0.113292160 H10 H 1.198279400 1.124019160 -0.407083500 H11 H 0.335030980 -0.213795720 0.340659040 H12 H -0.177590180 -0.609604490 0.861014050 H13 H 0.178413190 0.011509740 -0.135918370 H14 H 0.691011330 0.407285790 -0.656273630 #END data_TH5_00362 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.2918 _cell_length_b 20.5057 _cell_length_c 22.2281 _cell_angle_alpha 90.0 _cell_angle_beta 42.6982 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.193791840 0.589080110 0.214278750 C2 C 0.140957560 0.774863570 0.158678190 C3 C 0.402981200 0.555046420 0.118058420 C4 C 0.505040870 0.569208030 0.089782030 C5 C 0.181842070 0.708137210 0.221653470 C6 C 0.513421490 0.625277090 0.120799210 C7 C 0.132572780 0.718795300 0.127663720 C8 C 0.419752610 0.667244080 0.180122890 C9 C 0.107651160 0.589938380 0.315137150 C10 C 0.148990600 0.657059510 0.143877440 C11 C 0.209301260 0.692848630 0.271682610 C12 C 0.319346600 0.652900960 0.207688330 C13 C -0.045593870 0.550804910 0.464976940 C14 C 0.310950130 0.596729840 0.176616470 C15 C 0.027489470 0.542499200 0.373910980 C16 C 0.173444930 0.651967580 0.190581160 C17 C 0.165766770 0.769257280 0.205941900 C18 C 0.044249310 0.654697540 0.435979300 C19 C 0.116043550 0.646109910 0.346211300 C20 C -0.037219410 0.606875640 0.495995260 C21 C -0.194777590 0.569159000 0.651895130 C22 C -0.203954170 0.507737000 0.617916130 C23 C 0.090012020 0.784950920 0.061315220 C24 C 0.099207730 0.846372770 0.095283740 C25 C 0.713889360 0.599542530 0.032722800 C26 C 0.704711430 0.538123760 -0.001260810 N1 N 0.600346120 0.528842780 0.030830920 N2 N 0.616581830 0.637456580 0.090913810 N3 N -0.127870210 0.504498130 0.527035790 N4 N -0.111650320 0.613116910 0.587123070 N5 N 0.107745500 0.726665020 0.080947620 N6 N 0.123977900 0.835276310 0.141033480 O1 O -0.273004510 0.465473790 0.667525860 O2 O -0.256168860 0.578061410 0.729811090 O3 O 0.068758800 0.787785890 0.020389950 O4 O 0.085629750 0.900380220 0.082649210 O5 O 0.800333690 0.613406320 0.009880460 O6 O 0.783513020 0.500820760 -0.052423230 H1 H 0.187273160 0.545483220 0.190160940 H2 H 0.397385870 0.511515040 0.093650280 H3 H 0.427135160 0.710521100 0.203731780 H4 H 0.142315390 0.613964130 0.119576050 H5 H 0.215817240 0.736448480 0.295798200 H6 H 0.020301160 0.498913870 0.350589050 H7 H 0.172064040 0.812968110 0.229663980 H8 H 0.050025590 0.697922640 0.460680480 H9 H 0.101414920 0.686617750 0.058137940 H10 H 0.129766230 0.876206820 0.163011580 H11 H -0.106615110 0.653346240 0.610515280 H12 H -0.134939120 0.463750200 0.505629870 H13 H 0.595586260 0.488176080 0.007846170 H14 H 0.623922970 0.677764030 0.112733380 #END data_TH5_00363 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.6895 _cell_length_b 18.3377 _cell_length_c 12.2939 _cell_angle_alpha 90.0 _cell_angle_beta 109.7792 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.629474020 0.991810120 0.703463300 C2 C 0.803377020 1.183730460 0.823291880 C3 C 0.676159190 0.906294010 0.561730500 C4 C 0.746362260 0.861633480 0.541921780 C5 C 0.775059680 1.054628590 0.825501100 C6 C 0.836776760 0.852697550 0.628374990 C7 C 0.712962100 1.192667370 0.736842430 C8 C 0.857083700 0.888414500 0.734725650 C9 C 0.622265440 0.959123310 0.814642650 C10 C 0.653386820 1.132047020 0.694642800 C11 C 0.796805830 0.975273270 0.863464110 C12 C 0.787382990 0.932394120 0.753550660 C13 C 0.544468740 0.909769700 0.941973350 C14 C 0.696804360 0.941345010 0.666941990 C15 C 0.538484760 0.939122850 0.834535510 C16 C 0.684482300 1.063581220 0.738893400 C17 C 0.834314510 1.114163810 0.867637900 C18 C 0.719404470 0.921248920 1.007535780 C19 C 0.712843030 0.950173560 0.901254280 C20 C 0.634881920 0.900838330 1.028429560 C21 C 0.558924380 0.849540580 1.163718730 C22 C 0.459880370 0.859326980 1.069011070 C23 C 0.737910350 1.326164260 0.730537380 C24 C 0.836961580 1.316373250 0.825233150 C25 C 0.892101700 0.770131890 0.503539980 C26 C 0.793058710 0.779925580 0.408830510 N1 N 0.729296220 0.825077300 0.437449420 N2 N 0.904441990 0.807767980 0.604919660 N3 N 0.462287110 0.888726020 0.966521670 N4 N 0.637431010 0.871427270 1.134001870 N5 N 0.685116840 1.262857020 0.695245100 N6 N 0.860258730 1.245546040 0.862716240 O1 O 0.385476630 0.842400450 1.083722360 O2 O 0.567036140 0.824449070 1.257323990 O3 O 0.708727550 1.385190400 0.690201240 O4 O 0.890306070 1.367240680 0.863780470 O5 O 0.954432270 0.732152240 0.489731220 O6 O 0.772876360 0.750111350 0.316111370 H1 H 0.559170050 0.998760280 0.636240880 H2 H 0.606395460 0.912842650 0.494232170 H3 H 0.927302740 0.881131090 0.801072250 H4 H 0.583527730 1.139559640 0.627708500 H5 H 0.867110730 0.968328960 0.930687060 H6 H 0.468136420 0.945809570 0.768194670 H7 H 0.904434970 1.107841080 0.934553480 H8 H 0.789035770 0.914109010 1.075048710 H9 H 0.620010950 1.270165300 0.632806450 H10 H 0.925739690 1.239945480 0.925127820 H11 H 0.702205500 0.864647170 1.197276540 H12 H 0.396480060 0.894853770 0.904935110 H13 H 0.664338360 0.831010740 0.374183280 H14 H 0.970062630 0.800788240 0.666518520 #END data_TH5_00364 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.8163 _cell_length_b 13.7881 _cell_length_c 24.8681 _cell_angle_alpha 90.0 _cell_angle_beta 134.9061 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.406374660 0.077170990 0.697787060 C2 C 0.467696070 -0.179130440 0.619557740 C3 C 0.188375530 0.068456690 0.710980810 C4 C 0.141304090 0.023891360 0.745047000 C5 C 0.520777180 -0.085506770 0.715820220 C6 C 0.243286290 -0.051710210 0.797182380 C7 C 0.365719710 -0.103528750 0.567423090 C8 C 0.392443030 -0.082827390 0.815304230 C9 C 0.594585870 0.107722130 0.766971640 C10 C 0.341390600 -0.018445200 0.589841740 C11 C 0.595115070 -0.062746790 0.794274300 C12 C 0.437953700 -0.038446120 0.781416640 C13 C 0.842268820 0.214660820 0.847397220 C14 C 0.335789100 0.037293430 0.729188180 C15 C 0.666378880 0.198543610 0.780773410 C16 C 0.418613070 -0.009769230 0.663590970 C17 C 0.545457780 -0.169730400 0.694168330 C18 C 0.870454790 0.047261480 0.885094110 C19 C 0.696755250 0.031983150 0.819200330 C20 C 0.944254960 0.139058330 0.899530180 C21 C 1.204324700 0.245751310 0.984873920 C22 C 1.092604850 0.328569670 0.927763140 C23 C 0.306263660 -0.196487660 0.465761700 C24 C 0.417963060 -0.279311180 0.522871990 C25 C 0.047558390 -0.069082510 0.815951880 C26 C -0.064166880 0.013730980 0.758834930 N1 N -0.005972940 0.052491570 0.728695700 N2 N 0.191577770 -0.093960020 0.829687930 N3 N 0.921064720 0.304794990 0.864063650 N4 N 1.118628800 0.158340310 0.965051630 N5 N 0.290844320 -0.116006940 0.493802150 N6 N 0.488398520 -0.262453950 0.594795570 O1 O 1.151448690 0.408612630 0.938184960 O2 O 1.356234010 0.256802230 1.042881210 O3 O 0.237211430 -0.201855460 0.401024570 O4 O 0.441953040 -0.353686100 0.505712650 O5 O 0.011243400 -0.109281850 0.846451440 O6 O -0.193574420 0.042520020 0.741742310 H1 H 0.327077570 0.135955960 0.657247110 H2 H 0.108538140 0.126921000 0.670697150 H3 H 0.470489410 -0.141413760 0.855734200 H4 H 0.262200270 0.039646040 0.549039600 H5 H 0.674410920 -0.121535630 0.834810110 H6 H 0.588570170 0.257560930 0.740786750 H7 H 0.624161340 -0.228684780 0.734083960 H8 H 0.950543510 -0.010771170 0.925820140 H9 H 0.216859440 -0.062030340 0.455518140 H10 H 0.561684470 -0.317669310 0.631807160 H11 H 1.193915670 0.104455850 1.003233290 H12 H 0.849061460 0.360097300 0.826946630 H13 H -0.080922050 0.106987450 0.691143190 H14 H 0.263927540 -0.148645050 0.867439360 #END data_TH5_00365 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.4529 _cell_length_b 16.0371 _cell_length_c 20.0814 _cell_angle_alpha 90.0 _cell_angle_beta 53.5921 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.269344930 0.773223920 0.953247650 C2 C 0.219319650 0.506409350 0.979644420 C3 C 0.022348080 0.863253310 1.059927670 C4 C -0.090822450 0.885444170 1.142924310 C5 C 0.254286960 0.641458340 1.018857970 C6 C -0.087005840 0.848496360 1.204988970 C7 C 0.215508590 0.543355730 0.917578220 C8 C 0.029981920 0.789317340 1.184122190 C9 C 0.425036110 0.789363760 0.942215560 C10 C 0.231226300 0.629962360 0.906257350 C11 C 0.276408710 0.704842880 1.068111350 C12 C 0.141217970 0.767774160 1.102054620 C13 C 0.688261150 0.843679000 0.878409750 C14 C 0.137396380 0.804790040 1.039877630 C15 C 0.553622330 0.834768560 0.879548370 C16 C 0.250465170 0.678471930 0.956680950 C17 C 0.238856080 0.556028880 1.030456290 C18 C 0.561268930 0.760828000 1.003735290 C19 C 0.428862920 0.752346670 1.004390610 C20 C 0.692083440 0.806726730 0.940470570 C21 C 0.963577180 0.860991550 0.877611950 C22 C 0.959392240 0.901468640 0.809625340 C23 C 0.179321970 0.405876400 0.874240500 C24 C 0.183482160 0.365403210 0.942237520 C25 C -0.322099630 0.929885240 1.314114300 C26 C -0.326288090 0.970355200 1.246125300 N1 N -0.209303730 0.944002730 1.166499250 N2 N -0.201913000 0.872429050 1.286727320 N3 N 0.821045520 0.888780460 0.816679510 N4 N 0.828451940 0.817195520 0.936899040 N5 N 0.195845610 0.491603580 0.868476420 N6 N 0.203242240 0.420032710 0.988701940 O1 O 1.069682490 0.941461860 0.754124520 O2 O 1.077342010 0.867275370 0.878759520 O3 O 0.162742070 0.365239900 0.829237290 O4 O 0.170348600 0.291048820 0.953891290 O5 O -0.417530960 0.947344010 1.386274810 O6 O -0.425218900 1.021524680 1.261642460 H1 H 0.266379080 0.801951610 0.904986650 H2 H 0.018346300 0.892228170 1.012356860 H3 H 0.031882770 0.761086380 1.232641520 H4 H 0.228109490 0.657940960 0.858032560 H5 H 0.279374260 0.676109090 1.116370180 H6 H 0.551875260 0.863623880 0.831212440 H7 H 0.241652350 0.526805190 1.078319670 H8 H 0.565440180 0.732471890 1.051482600 H9 H 0.192869450 0.517389730 0.823394580 H10 H 0.205758120 0.392459650 1.033265070 H11 H 0.832954150 0.790874760 0.981294140 H12 H 0.820034540 0.915819830 0.771436600 H13 H -0.213587370 0.971209330 1.122364350 H14 H -0.200674870 0.846281140 1.332229860 #END data_TH5_00366 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 21.7384 _cell_length_b 12.2175 _cell_length_c 12.4786 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.999972290 0.161534510 0.744791020 C2 C 1.151901840 0.387578580 0.745179640 C3 C 0.896375680 0.228612520 0.826162200 C4 C 0.848060930 0.304448900 0.822674680 C5 C 1.056059420 0.319850280 0.675291570 C6 C 0.848055570 0.387613000 0.745280660 C7 C 1.151908870 0.304413330 0.822570840 C8 C 0.896365750 0.395029650 0.671295590 C9 C 0.999968590 0.117433570 0.630154400 C10 C 1.103584530 0.228598520 0.826105970 C11 C 0.999963210 0.315448080 0.601556790 C12 C 0.943869980 0.319846080 0.675308450 C13 C 0.999980150 -0.018135760 0.490365610 C14 C 0.943874700 0.236530320 0.752841000 C15 C 0.999975670 0.008637080 0.599554360 C16 C 1.056065550 0.236536210 0.752824230 C17 C 1.103571300 0.395018480 0.671237610 C18 C 0.999971820 0.175048800 0.444686020 C19 C 0.999965530 0.200747680 0.552619810 C20 C 0.999979160 0.065027250 0.412971280 C21 C 0.999983740 -0.070820180 0.265260220 C22 C 0.999987080 -0.161921670 0.350042420 C23 C 1.250709150 0.370319630 0.898217430 C24 C 1.250698660 0.461431320 0.813443510 C25 C 0.749301890 0.461533940 0.813662370 C26 C 0.749310360 0.370436000 0.898449980 N1 N 0.799080580 0.300174170 0.894685890 N2 N 0.799070390 0.461275580 0.744764800 N3 N 0.999986430 -0.126453820 0.455197490 N4 N 0.999986880 0.034645740 0.305273100 N5 N 1.200913570 0.300111590 0.894530250 N6 N 1.200902820 0.461207770 0.744607390 O1 O 0.999993100 -0.257603710 0.325890520 O2 O 0.999975920 -0.090604700 0.170476260 O3 O 1.291513090 0.361210260 0.963232710 O4 O 1.291489760 0.528237560 0.807839580 O5 O 0.708530590 0.528385250 0.808122820 O6 O 0.708549310 0.361396940 0.963557170 H1 H 0.999978160 0.096868420 0.804970350 H2 H 0.895937840 0.164544890 0.886392870 H3 H 0.895920740 0.459721410 0.611707980 H4 H 1.104030460 0.164533900 0.886339540 H5 H 0.999961850 0.380116680 0.541380050 H6 H 0.999976520 -0.056364760 0.658822920 H7 H 1.104009020 0.459707350 0.611646730 H8 H 0.999972060 0.238801900 0.384131240 H9 H 1.201554210 0.240500540 0.950876120 H10 H 1.201530370 0.521714780 0.689184110 H11 H 0.999983190 0.093801330 0.248457720 H12 H 0.999991940 -0.187407580 0.510160550 H13 H 0.798454100 0.240578610 0.951048220 H14 H 0.798431810 0.521783510 0.689342510 #END data_TH5_00367 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 17.3898 _cell_length_b 9.7619 _cell_length_c 33.5192 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.482684160 0.593017430 0.897271160 C2 C 0.719434260 0.491659570 0.874048810 C3 C 0.409332480 0.731412120 0.842895210 C4 C 0.383117660 0.737988410 0.803411980 C5 C 0.583516420 0.458175730 0.864964340 C6 C 0.398026960 0.629729210 0.777046420 C7 C 0.704525870 0.599914690 0.900415250 C8 C 0.439168580 0.514782810 0.790136190 C9 C 0.448558150 0.456981720 0.911296160 C10 C 0.628522440 0.637269490 0.909043250 C11 C 0.510278100 0.392660130 0.848476160 C12 C 0.464833780 0.509132390 0.829153430 C13 C 0.379476110 0.302982690 0.954354830 C14 C 0.449896160 0.617586070 0.855566840 C15 C 0.406853210 0.434771800 0.945826720 C16 C 0.568580880 0.566628660 0.891377670 C17 C 0.658355690 0.420639090 0.856282300 C18 C 0.436693640 0.218138340 0.893071370 C19 C 0.463496620 0.348524980 0.884883810 C20 C 0.394389620 0.194721280 0.927991020 C21 C 0.323872790 0.030921540 0.971138020 C22 C 0.307538090 0.149516290 1.000019150 C23 C 0.843930160 0.639476130 0.911020310 C24 C 0.860262120 0.520893450 0.882133660 C25 C 0.329910930 0.748789390 0.722049070 C26 C 0.313583740 0.867388010 0.750930710 N1 N 0.341990530 0.850329540 0.789111970 N2 N 0.370872790 0.640618520 0.738038010 N3 N 0.337161930 0.275027230 0.988734670 N4 N 0.366054250 0.065307560 0.937664690 N5 N 0.767038350 0.667709240 0.917401880 N6 N 0.795917940 0.457997020 0.866329390 O1 O 0.271324750 0.133412770 1.030386470 O2 O 0.301256500 -0.083978380 0.977440670 O3 O 0.894982330 0.703064000 0.926916570 O4 O 0.924920630 0.485697780 0.873959830 O5 O 0.308311360 0.750697270 0.687825200 O6 O 0.278388220 0.968111130 0.740768090 H1 H 0.471092890 0.677195880 0.917772820 H2 H 0.397481540 0.815768810 0.863065330 H3 H 0.450403550 0.431535290 0.769486040 H4 H 0.617607950 0.721228100 0.929494540 H5 H 0.521875440 0.308482490 0.827975150 H6 H 0.394990450 0.517869580 0.966433560 H7 H 0.670522990 0.336987150 0.835914840 H8 H 0.447921360 0.133623340 0.872861440 H9 H 0.757171810 0.746101040 0.936503390 H10 H 0.807582500 0.380045610 0.847348140 H11 H 0.376362500 -0.013890630 0.918911130 H12 H 0.325939460 0.352184320 1.008059880 H13 H 0.330791500 0.929314830 0.807804100 H14 H 0.381198400 0.563243050 0.718652300 #END data_TH5_00368 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 41.9817 _cell_length_b 14.551 _cell_length_c 19.165 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.331721020 0.471347650 0.674386840 C2 C 0.357176870 0.707632400 0.797552470 C3 C 0.281337120 0.484210830 0.595856000 C4 C 0.265870000 0.529529950 0.540957820 C5 C 0.354616110 0.624651260 0.689144350 C6 C 0.280870650 0.602927750 0.506827260 C7 C 0.342177420 0.634234440 0.831683800 C8 C 0.311353580 0.631084900 0.527560570 C9 C 0.363255790 0.443935010 0.640375420 C10 C 0.333370640 0.555621250 0.794120210 C11 C 0.359483080 0.607186770 0.611221680 C12 C 0.326447610 0.585978810 0.581794430 C13 C 0.406267930 0.343952960 0.607003580 C14 C 0.311420120 0.512447130 0.615985730 C15 C 0.377077920 0.357664450 0.640897000 C16 C 0.339588840 0.551121420 0.723336860 C17 C 0.363386540 0.702496590 0.725820760 C18 C 0.407096630 0.504536340 0.572607340 C19 C 0.378284320 0.517466070 0.606185180 C20 C 0.421269810 0.417351390 0.572877210 C21 C 0.466305340 0.317726430 0.536874680 C22 C 0.449871980 0.237322350 0.574260830 C23 C 0.344121410 0.716326550 0.945029840 C24 C 0.360550300 0.796735840 0.907638610 C25 C 0.234616580 0.623989250 0.427906680 C26 C 0.218182940 0.543589440 0.465299190 N1 N 0.235544590 0.503844610 0.518611920 N2 N 0.264602430 0.646027090 0.452497040 N3 N 0.421222010 0.258409250 0.605948210 N4 N 0.450283450 0.400594140 0.539842560 N5 N 0.336465190 0.642302970 0.903086820 N6 N 0.365523620 0.784481130 0.836971300 O1 O 0.461327890 0.161246850 0.575642950 O2 O 0.491449050 0.308632410 0.507099750 O3 O 0.338379650 0.718169720 1.006736570 O4 O 0.368492330 0.865574640 0.938191750 O5 O 0.222064050 0.664748240 0.380428470 O6 O 0.191937580 0.517370420 0.448978800 H1 H 0.320057380 0.414276150 0.700927410 H2 H 0.269515760 0.427469610 0.621929980 H3 H 0.322755430 0.687982170 0.500795280 H4 H 0.321770230 0.499186870 0.821040570 H5 H 0.371147050 0.664261680 0.584686060 H6 H 0.365662760 0.300385360 0.667161130 H7 H 0.375010990 0.759696020 0.699899380 H8 H 0.418907880 0.560894740 0.546037240 H9 H 0.325651880 0.589847380 0.928451990 H10 H 0.376371370 0.838034700 0.813039870 H11 H 0.461401120 0.452933330 0.514974780 H12 H 0.410674810 0.204744330 0.630375550 H13 H 0.224408140 0.450963670 0.542768550 H14 H 0.275132020 0.699144940 0.427354280 #END data_TH5_00369 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 13.8133 _cell_length_b 19.7653 _cell_length_c 20.3459 _cell_angle_alpha 90.0 _cell_angle_beta 36.1912 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.132598110 0.545345220 0.892695410 C2 C 0.369110560 0.738281400 0.788693030 C3 C 0.192093930 0.479546800 0.751884230 C4 C 0.308711030 0.448868460 0.647130190 C5 C 0.369258320 0.616582070 0.788625090 C6 C 0.474636010 0.448868280 0.574174810 C7 C 0.203185680 0.738282260 0.861650820 C8 C 0.524117850 0.479548180 0.605895770 C9 C 0.164052810 0.509738170 0.940952190 C10 C 0.120132970 0.676917820 0.898165920 C11 C 0.439678310 0.545345830 0.757675910 C12 C 0.408215610 0.509713500 0.709435370 C13 C 0.097616620 0.448922310 1.076237610 C14 C 0.241990270 0.509712460 0.782523490 C15 C 0.048144920 0.479586990 1.044502040 C16 C 0.203034580 0.616582740 0.861712620 C17 C 0.452162970 0.676916250 0.752172620 C18 C 0.380161110 0.479592610 0.898523050 C19 C 0.330277030 0.509739970 0.867866910 C20 C 0.263538930 0.448925990 1.003286360 C21 C 0.202827060 0.386232590 1.139313950 C22 C 0.021065490 0.386230710 1.219230490 C23 C 0.195258000 0.863728300 0.865155060 C24 C 0.377028760 0.863727440 0.785223440 C25 C 0.551181970 0.386169450 0.431186750 C26 C 0.369419030 0.386174450 0.511103250 N1 N 0.265001670 0.417767630 0.612121610 N2 N 0.586421180 0.417768130 0.470796030 N3 N -0.014173290 0.417827570 1.179620780 N4 N 0.307242690 0.417837060 1.038304620 N5 N 0.125440570 0.800504280 0.895836660 N6 N 0.446854950 0.800502730 0.754515660 O1 O -0.082987860 0.360344870 1.310128460 O2 O 0.250204200 0.360337960 1.163624850 O3 O 0.119530430 0.915526840 0.898471580 O4 O 0.452744670 0.915524920 0.751935890 O5 O 0.655241730 0.360295010 0.340279630 O6 O 0.322047420 0.360310240 0.486773100 H1 H 0.003578960 0.545346960 0.949424700 H2 H 0.063956240 0.479264980 0.807737910 H3 H 0.652868450 0.479268890 0.548796160 H4 H -0.008310130 0.677479210 0.954640460 H5 H 0.568697140 0.545349540 0.700947320 H6 H -0.080603840 0.479304180 1.101597520 H7 H 0.580605740 0.677476520 0.695698980 H8 H 0.508296560 0.479316500 0.842674310 H9 H 0.005618210 0.801310140 0.948526150 H10 H 0.566676730 0.801306640 0.701827400 H11 H 0.426620480 0.417433630 0.986519200 H12 H -0.134434290 0.417426350 1.233201670 H13 H 0.145626720 0.417373490 0.663901190 H14 H 0.706683240 0.417366360 0.417213110 #END data_TH5_00370 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 15.2412 _cell_length_b 12.106 _cell_length_c 10.9389 _cell_angle_alpha 63.6098 _cell_angle_beta 84.0879 _cell_angle_gamma 99.8727 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.267751850 0.327363510 0.248253430 C2 C 0.356806650 0.029864590 0.568713360 C3 C 0.093402040 0.307340500 0.269978310 C4 C 0.011385520 0.298292110 0.348693250 C5 C 0.299448460 0.218032850 0.481809010 C6 C 0.010082450 0.298874080 0.476727310 C7 C 0.358113110 0.029284180 0.440679380 C8 C 0.090793820 0.308501070 0.526182150 C9 C 0.328094460 0.448578820 0.234683610 C10 C 0.329843220 0.123871990 0.332715550 C11 C 0.265341000 0.328439420 0.485208870 C12 C 0.171441280 0.317387610 0.447831510 C13 C 0.432140450 0.655223090 0.118780440 C14 C 0.172746980 0.316807170 0.319564660 C15 C 0.380326240 0.550734670 0.113198810 C16 C 0.300755090 0.217449900 0.353544600 C17 C 0.327230870 0.125034850 0.588922420 C18 C 0.377727650 0.551895120 0.369398520 C19 C 0.326792060 0.449160550 0.362949670 C20 C 0.430842880 0.655802230 0.246814620 C21 C 0.538020420 0.868836700 0.133336120 C22 C 0.539444390 0.868200260 -0.006919150 C23 C 0.417317470 -0.164687940 0.524256350 C24 C 0.415878380 -0.164058960 0.664518950 C25 C -0.156311100 0.279777660 0.512764190 C26 C -0.154884690 0.279129890 0.372512900 N1 N -0.070503590 0.288538870 0.303541160 N2 N -0.073028650 0.289663870 0.551561570 N3 N 0.485943810 0.760601160 -0.000529290 N4 N 0.483432820 0.761720640 0.247493240 N5 N 0.388049730 -0.067193430 0.425178530 N6 N 0.385526640 -0.066062800 0.673193050 O1 O 0.584322330 0.955888230 -0.114723090 O2 O 0.581699120 0.957064090 0.142376530 O3 O 0.442348130 -0.245022830 0.502855650 O4 O 0.439699270 -0.243878380 0.759980410 O5 O -0.225590070 0.272114450 0.583564060 O6 O -0.222976800 0.270913860 0.326470890 H1 H 0.268767060 0.326909570 0.148698240 H2 H 0.093668550 0.306808890 0.170997870 H3 H 0.089041270 0.308863640 0.625429060 H4 H 0.331115840 0.122553200 0.234005330 H5 H 0.264329020 0.328885530 0.584767590 H6 H 0.381809720 0.551237660 0.013552080 H7 H 0.326487790 0.124620180 0.688434240 H8 H 0.377203140 0.553293590 0.467977480 H9 H 0.389376620 -0.068854270 0.333294150 H10 H 0.384959640 -0.066889930 0.766227820 H11 H 0.483182130 0.763511520 0.339181020 H12 H 0.487575760 0.761548290 -0.093754540 H13 H -0.070634480 0.287976320 0.211286210 H14 H -0.075040960 0.289956680 0.644213780 #END data_TH5_00371 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.2099 _cell_length_b 20.6607 _cell_length_c 19.6492 _cell_angle_alpha 31.0872 _cell_angle_beta 133.1784 _cell_angle_gamma 114.8052 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.568464480 0.266887940 0.015321010 C2 C 0.089711190 0.629001900 -0.512514090 C3 C 0.698243750 0.165725820 0.043584990 C4 C 0.757071910 0.188076270 -0.014309170 C5 C 0.388880050 0.517415590 -0.298976090 C6 C 0.753945460 0.317889800 -0.146978610 C7 C 0.092836630 0.499190950 -0.379845100 C8 C 0.691982960 0.425489630 -0.221896460 C9 C 0.672111070 0.306100540 0.074171400 C10 C 0.245252860 0.377889480 -0.205706510 C11 C 0.562676070 0.507137110 -0.230214130 C12 C 0.634160230 0.402542080 -0.163984770 C13 C 0.851409320 0.279089590 0.270774070 C14 C 0.637295510 0.272492960 -0.031072800 C15 C 0.762566070 0.227794020 0.237982840 C16 C 0.392011120 0.387369350 -0.166068350 C17 C 0.238998600 0.637653710 -0.471188400 C18 C 0.756296620 0.487560310 -0.027497770 C19 C 0.668974530 0.436151290 -0.058740210 C20 C 0.848274240 0.408906810 0.138101020 C21 C 1.032957150 0.387133160 0.334550890 C22 C 1.036386570 0.244926240 0.479885820 C23 C -0.215391890 0.608141230 -0.593734830 C24 C -0.218817690 0.750344390 -0.739076100 C25 C 0.877215200 0.236963580 -0.135948010 C26 C 0.880627570 0.094761410 0.009375720 N1 N 0.819758760 0.084035430 0.056472750 N2 N 0.813700010 0.335502130 -0.200528050 N3 N 0.944548640 0.204390780 0.433518380 N4 N 0.938470030 0.455868950 0.176507380 N5 N -0.058657480 0.495477050 -0.426919040 N6 N -0.064710440 0.746939620 -0.683911310 O1 O 1.114130850 0.174143220 0.624155490 O2 O 1.107868000 0.434812180 0.357754050 O3 O -0.341295310 0.596452310 -0.624116200 O4 O -0.347576830 0.857126180 -0.890551890 O5 O 0.926710950 0.260239480 -0.189353880 O6 O 0.932950360 -0.000432050 0.077030870 H1 H 0.570891870 0.165950360 0.118479040 H2 H 0.701220260 0.064845940 0.146367100 H3 H 0.690111480 0.525590400 -0.324521520 H4 H 0.246293230 0.277915150 -0.103992130 H5 H 0.560235450 0.608079830 -0.333381240 H6 H 0.765818370 0.127176270 0.341592090 H7 H 0.235201120 0.738657850 -0.574871430 H8 H 0.754692780 0.587929350 -0.129297210 H9 H -0.058379130 0.402475780 -0.332524950 H10 H -0.068945830 0.841418680 -0.781130760 H11 H 0.937401420 0.549431450 0.082007490 H12 H 0.947990600 0.110470450 0.530624150 H13 H 0.822786710 -0.010260340 0.152368980 H14 H 0.812231600 0.428685090 -0.296225450 #END data_TH5_00372 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 41.3668 _cell_length_b 18.7319 _cell_length_c 17.4998 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.614289940 0.648931120 0.268026530 C2 C 0.600040380 0.683377950 0.508918640 C3 C 0.564138290 0.611877590 0.187445830 C4 C 0.532968800 0.628986140 0.162002390 C5 C 0.595956450 0.719443700 0.377350570 C6 C 0.518448230 0.693208470 0.184648820 C7 C 0.614561880 0.619157170 0.486273350 C8 C 0.535081530 0.740388190 0.232764090 C9 C 0.633493860 0.714721240 0.243326720 C10 C 0.619777050 0.605167170 0.408586890 C11 C 0.587416600 0.767788360 0.309939700 C12 C 0.565835720 0.723083560 0.257612560 C13 C 0.676820790 0.780601970 0.184744650 C14 C 0.580382780 0.658745820 0.234923930 C15 C 0.662234310 0.715267370 0.202958200 C16 C 0.610503460 0.655106130 0.354664040 C17 C 0.590718870 0.733679510 0.453902480 C18 C 0.633180640 0.843777950 0.248280950 C19 C 0.618947790 0.779059960 0.266016390 C20 C 0.662301670 0.844824160 0.207395320 C21 C 0.706279910 0.915737400 0.148063510 C22 C 0.722185580 0.845384650 0.123253060 C23 C 0.619457770 0.578982310 0.620833060 C24 C 0.603547090 0.649331760 0.645640100 C25 C 0.468891510 0.665528350 0.110561300 C26 C 0.484797270 0.595172580 0.085758010 N1 N 0.515536820 0.583645200 0.114105070 N2 N 0.487408140 0.708051720 0.157975060 N3 N 0.705782200 0.784161820 0.144169690 N4 N 0.677657070 0.908569800 0.188050130 N5 N 0.623447230 0.570655580 0.542940220 N6 N 0.595319800 0.695062340 0.586807650 O1 O 0.747257610 0.844095070 0.087975240 O2 O 0.718097780 0.973059190 0.133443770 O3 O 0.627824600 0.534358250 0.666507600 O4 O 0.598654650 0.663313990 0.711981120 O5 O 0.442085560 0.682131810 0.089873070 O6 O 0.471241710 0.553156610 0.044411550 H1 H 0.625581190 0.598993640 0.250419110 H2 H 0.575160980 0.562026580 0.169577380 H3 H 0.523622410 0.789964960 0.249959980 H4 H 0.631036070 0.555286060 0.391662990 H5 H 0.576125760 0.817724480 0.327553030 H6 H 0.673673240 0.665855330 0.185154310 H7 H 0.579497660 0.783229140 0.472039230 H8 H 0.622140960 0.893795920 0.265546400 H9 H 0.633962000 0.524042580 0.527458110 H10 H 0.584859280 0.741199470 0.604030400 H11 H 0.667458840 0.955383320 0.204015190 H12 H 0.716555430 0.738220910 0.127429510 H13 H 0.525706420 0.537065600 0.097277320 H14 H 0.476607390 0.754229580 0.173846900 #END data_TH5_00373 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.6964 _cell_length_b 10.9353 _cell_length_c 32.6877 _cell_angle_alpha 90.0 _cell_angle_beta 64.2284 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.280797780 0.566367470 0.133113840 C2 C 0.393029870 0.752059830 0.005922110 C3 C 0.336445610 0.555812660 0.189312690 C4 C 0.362206080 0.619543920 0.215730510 C5 C 0.321901860 0.750295170 0.086510030 C6 C 0.361825220 0.747731690 0.216127840 C7 C 0.393409110 0.623873370 0.005524050 C8 C 0.335685510 0.812321990 0.190106760 C9 C 0.208879560 0.620176040 0.150006110 C10 C 0.357735620 0.558762040 0.045959970 C11 C 0.280093260 0.803606890 0.133848540 C12 C 0.310363450 0.748699330 0.164128380 C13 C 0.086295330 0.619263370 0.178566550 C14 C 0.310743730 0.620279830 0.163731070 C15 C 0.148297680 0.555622310 0.163967440 C16 C 0.322283050 0.621876980 0.086111560 C17 C 0.356975570 0.815274990 0.046756240 C18 C 0.147535100 0.812128670 0.164758010 C19 C 0.208497800 0.748595820 0.150402650 C20 C 0.085914320 0.747450550 0.178961010 C21 C -0.040459340 0.752509080 0.208423520 C22 C -0.040041700 0.612085530 0.207989870 C23 C 0.466732040 0.619692860 -0.077565180 C24 C 0.466321850 0.760118110 -0.077128480 C25 C 0.414872700 0.752972440 0.269735660 C26 C 0.415294890 0.612547630 0.269297520 N1 N 0.388702600 0.559043890 0.242125790 N2 N 0.387966140 0.807360740 0.242895010 N3 N 0.023801240 0.558672320 0.192983530 N4 N 0.023063550 0.806990400 0.193745950 N5 N 0.429952900 0.564771150 -0.035864660 N6 N 0.429213330 0.813085130 -0.035094330 O1 O -0.092042570 0.553154410 0.219965330 O2 O -0.092808930 0.810565340 0.220767850 O3 O 0.497164330 0.561997130 -0.112048750 O4 O 0.496419200 0.819414470 -0.111247060 O5 O 0.436626220 0.811106980 0.292035680 O6 O 0.437406600 0.553689040 0.291228860 H1 H 0.281094050 0.466692340 0.132803730 H2 H 0.336975270 0.456577880 0.189245610 H3 H 0.335629120 0.911548920 0.190653200 H4 H 0.358358860 0.459539890 0.045280810 H5 H 0.279799720 0.903282100 0.134154990 H6 H 0.148028300 0.456386510 0.163793570 H7 H 0.357007270 0.914514560 0.046692580 H8 H 0.146676100 0.911355020 0.165194130 H9 H 0.430694800 0.472215460 -0.036685670 H10 H 0.429411480 0.905665680 -0.035339400 H11 H 0.021975410 0.899551890 0.194222240 H12 H 0.023264450 0.466097310 0.192884720 H13 H 0.389328340 0.466470080 0.242178130 H14 H 0.388034870 0.899923440 0.243525730 #END data_TH5_00374 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.7629 _cell_length_b 9.303 _cell_length_c 21.9345 _cell_angle_alpha 90.0 _cell_angle_beta 102.4293 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.163596010 0.422468200 0.849681630 C2 C 0.024469870 0.279480080 0.838363770 C3 C 0.183621240 0.528597030 0.748994020 C4 C 0.174948210 0.634364770 0.702454540 C5 C 0.081966500 0.464253620 0.846211120 C6 C 0.141325550 0.739456030 0.703251340 C7 C 0.058092160 0.174388520 0.837569180 C8 C 0.116339880 0.738886740 0.750587210 C9 C 0.173523260 0.513430930 0.909107340 C10 C 0.103928440 0.214906830 0.841126150 C11 C 0.101369550 0.616961050 0.851156450 C12 C 0.125118240 0.634103700 0.796337170 C13 C 0.214827460 0.592696210 1.010056440 C14 C 0.158802320 0.528824230 0.795539620 C15 C 0.210813940 0.500177740 0.958754690 C16 C 0.115649460 0.358972580 0.845413570 C17 C 0.036647250 0.425204280 0.842717590 C18 C 0.143532090 0.710457800 0.960353140 C19 C 0.139839020 0.618709170 0.909906980 C20 C 0.181203490 0.697780740 1.010855680 C21 C 0.222207400 0.784413480 1.114944250 C22 C 0.259040140 0.669294460 1.114069700 C23 C 0.000400860 -0.020993950 0.829457100 C24 C -0.036432340 0.094132030 0.830321730 C25 C 0.156385210 0.853137250 0.607327820 C26 C 0.193214970 0.738006750 0.606452220 N1 N 0.198969540 0.639023630 0.654485690 N2 N 0.133837450 0.842598300 0.656028230 N3 N 0.251715660 0.583933350 1.061293070 N4 N 0.186579960 0.787494300 1.062842240 N5 N 0.044434290 0.030725190 0.833184630 N6 N -0.020695800 0.234300370 0.834729430 O1 O 0.291975960 0.655039030 1.156671460 O2 O 0.224461820 0.866080790 1.158269390 O3 O -0.008738870 -0.147556780 0.825770840 O4 O -0.076259690 0.063485330 0.827348070 O5 O 0.147914910 0.945942080 0.568058700 O6 O 0.215425670 0.734883240 0.566450000 H1 H 0.189739400 0.340749700 0.849062850 H2 H 0.209724210 0.447733410 0.747949900 H3 H 0.090386280 0.820722570 0.750774370 H4 H 0.129690540 0.132703490 0.840472720 H5 H 0.075223660 0.698671260 0.851775370 H6 H 0.237032900 0.419195130 0.958600730 H7 H 0.010354990 0.505705500 0.843299370 H8 H 0.117693290 0.792167730 0.961436850 H9 H 0.068333910 -0.046387590 0.832561800 H10 H -0.045356250 0.308970190 0.835249340 H11 H 0.162574160 0.863908920 1.064087300 H12 H 0.276268780 0.508565860 1.061387020 H13 H 0.223351810 0.563819890 0.653287890 H14 H 0.109663680 0.919184590 0.655984650 #END data_TH5_00375 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.3724 _cell_length_b 12.026 _cell_length_c 16.3028 _cell_angle_alpha 90.0 _cell_angle_beta 110.1091 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.238230740 0.873996210 0.773719250 C2 C 0.158790790 0.922299190 0.495580770 C3 C 0.120807710 0.899981590 0.846571050 C4 C 0.040747430 0.866257170 0.851612730 C5 C 0.166395730 0.814780440 0.622416730 C6 C -0.006468830 0.780635600 0.797603600 C7 C 0.206009220 1.007918840 0.549588640 C8 C 0.026324470 0.728651460 0.738494600 C9 C 0.288177370 0.764172300 0.787815360 C10 C 0.233498180 0.996601150 0.640601560 C11 C 0.150846970 0.715535470 0.673762620 C12 C 0.105392150 0.762455190 0.733940490 C13 C 0.407706480 0.638570410 0.850997260 C14 C 0.152694570 0.848230000 0.788048530 C15 C 0.371045070 0.744719160 0.846147350 C16 C 0.213697700 0.900555840 0.676522430 C17 C 0.139011400 0.825267450 0.532526650 C18 C 0.276569290 0.573390680 0.738067750 C19 C 0.240877360 0.678396390 0.733706420 C20 C 0.360493430 0.552950680 0.796984380 C21 C 0.481485800 0.419474570 0.859589200 C22 C 0.533206880 0.513268400 0.918755760 C23 C 0.200396840 1.122744510 0.421375580 C24 C 0.148663240 1.028954570 0.362211160 C25 C -0.124083720 0.795233480 0.860578030 C26 C -0.072363270 0.889034730 0.919738010 N1 N 0.005653960 0.915641270 0.909436020 N2 N -0.085811380 0.749782270 0.804812220 N3 N 0.490961890 0.614513510 0.908633960 N4 N 0.399504170 0.448656350 0.804000330 N5 N 0.224223540 1.102969430 0.510022050 N6 N 0.132761910 0.937108910 0.405401610 O1 O 0.605643910 0.498911630 0.970314460 O2 O 0.510827360 0.326972920 0.861866740 O3 O 0.218708470 1.207533570 0.392016120 O4 O 0.123864930 1.035610160 0.283560560 O5 O -0.193274830 0.763895360 0.862983690 O6 O -0.098468350 0.935853740 0.971425750 H1 H 0.274945720 0.940573850 0.815713540 H2 H 0.156844340 0.966342600 0.888674580 H3 H -0.010742370 0.662456310 0.696977690 H4 H 0.270012750 1.063377090 0.681825160 H5 H 0.114132220 0.648962270 0.631762640 H6 H 0.408143680 0.810420440 0.888250360 H7 H 0.102427120 0.759481190 0.490133590 H8 H 0.240571980 0.506534300 0.696545830 H9 H 0.258274520 1.165507270 0.548183560 H10 H 0.098610810 0.875991610 0.365561740 H11 H 0.366201070 0.385993820 0.765418010 H12 H 0.525851030 0.675512670 0.948052860 H13 H 0.039002190 0.977602770 0.948849900 H14 H -0.120651780 0.688075150 0.766230500 #END data_TH5_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 21.2761 _cell_length_b 17.129 _cell_length_c 16.3985 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.249989840 0.061518030 0.908238410 C2 C 0.405205490 0.047375170 1.076023900 C3 C 0.249964700 -0.034125440 0.784906900 C4 C 0.249955060 -0.111647060 0.757619680 C5 C 0.307289510 0.000981650 1.020986850 C6 C 0.249939110 -0.173102560 0.814071690 C7 C 0.405220860 0.108831930 1.019574670 C8 C 0.249934740 -0.157100700 0.897869670 C9 C 0.192679790 0.062603830 0.964444710 C10 C 0.355856960 0.116227330 0.963540500 C11 C 0.249960940 -0.052218240 1.012715770 C12 C 0.249947030 -0.080420370 0.924274530 C13 C 0.094792910 0.108976490 1.019592900 C14 C 0.249961720 -0.018853810 0.867720450 C15 C 0.144158810 0.116323790 0.963554500 C16 C 0.307305530 0.062548330 0.964434190 C17 C 0.355825640 -0.006752240 1.076501860 C18 C 0.144129470 -0.006644440 1.076522590 C19 C 0.192664640 0.001038960 1.021001090 C20 C 0.094778700 0.047524700 1.076048670 C21 C -0.006123710 0.092442520 1.135529230 C22 C -0.006106980 0.159761940 1.073686270 C23 C 0.506144930 0.159540130 1.073676080 C24 C 0.506131090 0.092211580 1.135509960 C25 C 0.249950680 -0.271627950 0.703224030 C26 C 0.249973240 -0.204305660 0.641383070 N1 N 0.249966140 -0.130264630 0.674851230 N2 N 0.249936390 -0.249312470 0.784205940 N3 N 0.044753550 0.161508170 1.021308240 N4 N 0.044727390 0.042468380 1.130673630 N5 N 0.455290100 0.161319430 1.021289220 N6 N 0.455257600 0.042273690 1.130643560 O1 O -0.047763300 0.207564620 1.071376120 O2 O -0.047799330 0.084152890 1.184731040 O3 O 0.547819220 0.207319120 1.071376750 O4 O 0.547797510 0.083891610 1.184719320 O5 O 0.249964430 -0.339143620 0.682101980 O6 O 0.250012300 -0.215732610 0.568739020 H1 H 0.250003060 0.109305320 0.864344420 H2 H 0.249974960 0.013020740 0.740700100 H3 H 0.249923670 -0.205101060 0.941061900 H4 H 0.356321100 0.164013750 0.920094380 H5 H 0.249951840 -0.100003110 1.056612650 H6 H 0.143719180 0.164108010 0.920105170 H7 H 0.356263620 -0.054111120 1.120456310 H8 H 0.143668470 -0.054000550 1.120479990 H9 H 0.455947620 0.206008260 0.980892130 H10 H 0.455894830 -0.001801580 1.171770070 H11 H 0.044066610 -0.001602460 1.171804920 H12 H 0.044117480 0.206195670 0.980908850 H13 H 0.249987320 -0.086500460 0.633355360 H14 H 0.249927090 -0.294306760 0.824240690 #END data_TH5_00377 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.5598 _cell_length_b 16.3984 _cell_length_c 27.0425 _cell_angle_alpha 90.0 _cell_angle_beta 51.8523 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.596627190 0.987311520 0.254239830 C2 C 0.587798810 0.979708780 0.096845950 C3 C 0.804463530 1.102137200 0.255297340 C4 C 0.836611380 1.185931730 0.255250900 C5 C 0.484486980 1.035327390 0.195232650 C6 C 0.715605490 1.242395250 0.254263150 C7 C 0.708798600 0.923243590 0.097834270 C8 C 0.562329680 1.215123350 0.253318820 C9 C 0.377225310 0.979324780 0.310881700 C10 C 0.717330730 0.923000800 0.147938370 C11 C 0.372679650 1.091808970 0.252411120 C12 C 0.531635870 1.132312990 0.253369190 C13 C 0.090039650 0.924776230 0.408353900 C14 C 0.652857960 1.075747430 0.254360030 C15 C 0.295361000 0.924048010 0.359699030 C16 C 0.605709060 0.978761520 0.196222140 C17 C 0.475195750 1.035991590 0.145961220 C18 C 0.053220110 1.037026180 0.357719860 C19 C 0.255998410 1.035888290 0.309891300 C20 C -0.030968890 0.981235440 0.407364380 C21 C -0.332649090 0.927657600 0.507792430 C22 C -0.200090300 0.865807020 0.508875240 C23 C 0.820920040 0.863258070 -0.003528130 C24 C 0.688381800 0.925119240 -0.004613780 C25 C 0.899390000 1.358613230 0.255116010 C26 C 1.031957350 1.296759420 0.256192980 N1 N 0.987327600 1.215782080 0.256162660 N2 N 0.752925950 1.325159860 0.254248090 N3 N -0.000030360 0.870406250 0.458652060 N4 N -0.234442920 0.979774310 0.456733810 N5 N 0.818260610 0.868376170 0.047994190 N6 N 0.583854720 0.977751850 0.046082370 O1 O -0.267059820 0.816804490 0.550813470 O2 O -0.510048510 0.930192800 0.548834010 O3 O 0.920023050 0.813826450 -0.044945240 O4 O 0.677082220 0.927232590 -0.046938960 O5 O 0.922474430 1.431254710 0.255020940 O6 O 1.165501640 1.317868110 0.256988660 H1 H 0.690717100 0.943405590 0.255007050 H2 H 0.898977020 1.058935400 0.256068120 H3 H 0.469508180 1.259339530 0.252556990 H4 H 0.811479040 0.879036190 0.148249050 H5 H 0.278593180 1.135711990 0.251639760 H6 H 0.387713380 0.880090970 0.360913760 H7 H 0.381996890 1.079443520 0.144744080 H8 H -0.041775460 1.080479730 0.357401930 H9 H 0.906314850 0.827230500 0.048058340 H10 H 0.497163480 1.018161760 0.044717240 H11 H -0.323729260 1.020186100 0.456667010 H12 H 0.085449420 0.829269250 0.460010190 H13 H 1.075947720 1.175738010 0.256872160 H14 H 0.666768540 1.366664750 0.253538430 #END data_TH5_00378 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.5619 _cell_length_b 20.4542 _cell_length_c 32.9847 _cell_angle_alpha 90.0 _cell_angle_beta 45.9894 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.209332740 0.353599690 0.165755630 C2 C 0.030090830 0.338825760 0.092595690 C3 C 0.158591410 0.257207870 0.228783960 C4 C 0.174186100 0.190391180 0.233003740 C5 C 0.209149200 0.311407900 0.096437370 C6 C 0.247531810 0.149579000 0.185990560 C7 C -0.043252100 0.379639500 0.139607170 C8 C 0.305355310 0.175540400 0.134709080 C9 C 0.369736040 0.374109800 0.115854890 C10 C 0.010287770 0.386260750 0.165098040 C11 C 0.345073920 0.278068240 0.078747300 C12 C 0.289466520 0.241540180 0.130913810 C13 C 0.590632220 0.438714160 0.064650790 C14 C 0.215990850 0.282426350 0.178011690 C15 C 0.442571110 0.426545580 0.113979720 C16 C 0.135671880 0.352294140 0.143534670 C17 C 0.157055400 0.304589840 0.071022990 C18 C 0.589334560 0.344884490 0.019902770 C19 C 0.443213640 0.333225440 0.068755710 C20 C 0.663975530 0.397905230 0.017636220 C21 C 0.895104560 0.462582440 -0.037341110 C22 C 0.814758450 0.507288280 0.014160640 C23 C -0.231236630 0.409822970 0.137839800 C24 C -0.150899130 0.365107810 0.086343020 C25 C 0.207833600 0.052797470 0.240479690 C26 C 0.127475800 0.097504810 0.291982040 N1 N 0.118397070 0.162477540 0.283171600 N2 N 0.260475040 0.083418340 0.192101230 N3 N 0.669167700 0.490884790 0.060523560 N4 N 0.811242840 0.411833100 -0.030551440 N5 N -0.169132480 0.412762160 0.159649460 N6 N -0.027050230 0.333705130 0.068579030 O1 O 0.875281330 0.553423240 0.013838080 O2 O 1.022571450 0.471465680 -0.080566490 O3 O -0.340867180 0.440114700 0.157630820 O4 O -0.193608440 0.358139770 0.063234960 O5 O 0.223433900 -0.004987740 0.242455590 O6 O 0.076113640 0.076965730 0.336868090 H1 H 0.152300080 0.385335160 0.202311200 H2 H 0.101625580 0.288377740 0.265429940 H3 H 0.361937010 0.143523310 0.098569820 H4 H -0.047315600 0.417979590 0.201473530 H5 H 0.402099250 0.246334390 0.042191290 H6 H 0.386811880 0.458433810 0.150138650 H7 H 0.213010040 0.273123880 0.034611300 H8 H 0.647126010 0.313591960 -0.016727450 H9 H -0.223276530 0.442418760 0.193570890 H10 H 0.024727370 0.304411430 0.034605760 H11 H 0.865672760 0.382790210 -0.064840510 H12 H 0.617664190 0.520785640 0.094133830 H13 H 0.065134540 0.191337600 0.317488410 H14 H 0.313157740 0.053335680 0.158517320 #END data_TH5_00379 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 28.0545 _cell_length_b 12.1204 _cell_length_c 19.903 _cell_angle_alpha 90.0 _cell_angle_beta 75.5998 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.345142610 0.723478210 0.038355140 C2 C 0.347651250 0.573974830 0.233662400 C3 C 0.290257440 0.897486490 0.041560080 C4 C 0.279792530 1.006183740 0.064484840 C5 C 0.371502090 0.714575550 0.146466420 C6 C 0.308058670 1.057617960 0.104479840 C7 C 0.319386670 0.522538130 0.193667160 C8 C 0.346818180 1.000407720 0.121593630 C9 C 0.399659490 0.731260490 0.000904570 C10 C 0.317251340 0.567665680 0.129663290 C11 C 0.397455240 0.818667160 0.112375150 C12 C 0.356893680 0.893149270 0.098756300 C13 C 0.472324190 0.707283130 -0.092033500 C14 C 0.328577090 0.841622870 0.058687830 C15 C 0.421548780 0.693655570 -0.065170650 C16 C 0.343185490 0.663047600 0.106399500 C17 C 0.373812220 0.670593700 0.209696880 C18 C 0.478111490 0.796565290 0.014862170 C19 C 0.427977350 0.782784020 0.040972600 C20 C 0.500591130 0.758710040 -0.052037320 C21 C 0.576813080 0.736413570 -0.145965500 C22 C 0.545848150 0.680074030 -0.189778650 C23 C 0.293487480 0.375187840 0.281668530 C24 C 0.324447010 0.431541070 0.325485400 C25 C 0.259085950 1.229639480 0.112344670 C26 C 0.228119000 1.173292020 0.068536320 N1 N 0.241589540 1.066189730 0.048696260 N2 N 0.296344100 1.165824610 0.126172990 N3 N 0.496216760 0.670903470 -0.158309040 N4 N 0.550974300 0.770521440 -0.080829190 N5 N 0.293961360 0.426575550 0.219526470 N6 N 0.348717020 0.526209610 0.296999750 O1 O 0.563866750 0.646381130 -0.247601320 O2 O 0.620627060 0.749675090 -0.167291650 O3 O 0.270458770 0.291876580 0.300537170 O4 O 0.327206710 0.395187160 0.380862780 O5 O 0.251198350 1.323117690 0.133069750 O6 O 0.194428450 1.219821140 0.052769020 H1 H 0.323163920 0.683481700 0.007256850 H2 H 0.268152820 0.858429420 0.010624370 H3 H 0.368473580 1.040980500 0.152581720 H4 H 0.295260220 0.527202410 0.099105480 H5 H 0.419433160 0.858656900 0.143477090 H6 H 0.400001460 0.653734820 -0.096560130 H7 H 0.395584190 0.709760940 0.241058360 H8 H 0.500327650 0.836263300 0.045396170 H9 H 0.273394630 0.388498460 0.191220160 H10 H 0.368969150 0.562426670 0.326459480 H11 H 0.571867990 0.807504130 -0.052564250 H12 H 0.476286290 0.633599680 -0.187805800 H13 H 0.220849370 1.030132220 0.019861760 H14 H 0.316430900 1.204057200 0.155094920 #END data_TH5_00380 loop_ _symmetry_equiv_pos_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 14.7405 _cell_length_b 16.2929 _cell_length_c 12.1626 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.045091810 0.250097840 0.363573630 C2 C 0.299722170 0.189537980 0.210340810 C3 C -0.088305390 0.147040420 0.339128660 C4 C -0.121324490 0.067294970 0.355245970 C5 C 0.188154810 0.174501050 0.353257370 C6 C -0.066819760 0.008150600 0.406658060 C7 C 0.245220100 0.248683950 0.158930540 C8 C 0.020761800 0.028689120 0.442003400 C9 C 0.072911450 0.274439670 0.480174140 C10 C 0.161657320 0.270732290 0.205235550 C11 C 0.145965690 0.140638640 0.458722030 C12 C 0.052818290 0.107537590 0.425766750 C13 C 0.080980390 0.358866190 0.642125660 C14 C -0.001785680 0.166789320 0.374263730 C15 C 0.049654570 0.345869630 0.534754870 C16 C 0.133553040 0.233752460 0.301752940 C17 C 0.270722060 0.152377060 0.308113370 C18 C 0.158728040 0.227525500 0.637628590 C19 C 0.127517660 0.215189960 0.531678360 C20 C 0.135490140 0.299725140 0.693535470 C21 C 0.146349640 0.383976490 0.862879600 C22 C 0.086639240 0.448764310 0.806560870 C23 C 0.357680560 0.266965310 0.009221100 C24 C 0.417382550 0.202166780 0.065534320 C25 C -0.187476940 -0.097180780 0.389431090 C26 C -0.247182010 -0.032392050 0.333103180 N1 N -0.208001240 0.044164890 0.321398120 N2 N -0.102418120 -0.070406420 0.420988360 N3 N 0.059538560 0.429769600 0.700812510 N4 N 0.165135110 0.315205720 0.800399360 N5 N 0.276748610 0.284057900 0.061795430 N6 N 0.382330040 0.169489670 0.161388930 O1 O 0.065179900 0.511708280 0.852012420 O2 O 0.174621990 0.392938580 0.955257230 O3 O 0.380326570 0.300348300 -0.075033200 O4 O 0.489762470 0.181556940 0.028189230 O5 O -0.213491270 -0.166503290 0.404740980 O6 O -0.322935440 -0.047738930 0.301474020 H1 H 0.002712550 0.296087870 0.323596030 H2 H -0.131049290 0.192367410 0.299245730 H3 H 0.062403840 -0.017553520 0.481711900 H4 H 0.119979380 0.316584940 0.164777890 H5 H 0.188350270 0.094649740 0.498693710 H6 H 0.007494940 0.392040270 0.495703330 H7 H 0.313429200 0.106663110 0.347254930 H8 H 0.200962690 0.182133170 0.678169970 H9 H 0.238131110 0.326871250 0.023727550 H10 H 0.422424540 0.126875350 0.197567790 H11 H 0.204547960 0.273056200 0.838599500 H12 H 0.020234060 0.473040010 0.664757720 H13 H -0.248148340 0.086212250 0.284130410 H14 H -0.063850970 -0.113777070 0.457984550 #END data_TH5_00381 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.2479 _cell_length_b 20.6032 _cell_length_c 12.248 _cell_angle_alpha 116.7161 _cell_angle_beta 53.0542 _cell_angle_gamma 133.3728 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.151033420 0.274422850 0.639472830 C2 C 0.022784230 0.443040720 0.707867670 C3 C 0.334075410 0.330006700 0.747671350 C4 C 0.350832630 0.355944570 0.866756250 C5 C -0.011620840 0.336689420 0.780046750 C6 C 0.222698090 0.355943530 0.994887220 C7 C 0.150913550 0.443039920 0.579735880 C8 C 0.077675180 0.330007350 1.004066840 C9 C -0.017336900 0.182066040 0.672234320 C10 C 0.197761590 0.389415620 0.551938240 C11 C -0.086107620 0.274421500 0.876606410 C12 C 0.062164690 0.304508990 0.886020600 C13 C -0.212183370 0.024293030 0.635393590 C14 C 0.190529370 0.304508300 0.757658270 C15 C -0.049858210 0.103848850 0.589898620 C16 C 0.116742850 0.336690110 0.651684610 C17 C -0.058639500 0.389415840 0.808340610 C18 C -0.306264400 0.103847210 0.846284400 C19 C -0.145705560 0.182065080 0.800594860 C20 C -0.340321110 0.024292460 0.763519610 C21 C -0.547153570 -0.138335960 0.731549010 C22 C -0.406785600 -0.138334660 0.591190310 C23 C 0.192348920 0.552650200 0.499327220 C24 C 0.051996930 0.552657380 0.639696870 C25 C 0.381961230 0.408988810 1.113336050 C26 C 0.522333580 0.408996750 0.972972340 N1 N 0.492897350 0.382252120 0.862435810 N2 N 0.244685520 0.382251850 1.110642800 N3 N -0.251699900 -0.056370260 0.556462630 N4 N -0.499923450 -0.056370460 0.804660000 N5 N 0.228482460 0.497414600 0.482854160 N6 N -0.019731010 0.497410230 0.731057940 O1 O -0.431197510 -0.205486390 0.516994610 O2 O -0.688498870 -0.205491480 0.774297370 O3 O 0.265383870 0.597898160 0.410172140 O4 O 0.008114990 0.597919460 0.667493630 O5 O 0.391794760 0.430912990 1.218187880 O6 O 0.649124260 0.430936330 0.960880710 H1 H 0.250665990 0.274424090 0.539840210 H2 H 0.434001000 0.330241490 0.648986480 H3 H -0.020773740 0.330245310 1.103755650 H4 H 0.297110160 0.389907350 0.452419380 H5 H -0.185739560 0.274424490 0.976235440 H6 H 0.048438080 0.103122950 0.490544760 H7 H -0.157673350 0.389903560 0.907194890 H8 H -0.406354000 0.103120950 0.945297130 H9 H 0.321230930 0.498114620 0.389846550 H10 H -0.112027490 0.498116040 0.823111690 H11 H -0.593745090 -0.057417720 0.896942050 H12 H -0.160460990 -0.057414110 0.463689160 H13 H 0.586501890 0.382606900 0.770629160 H14 H 0.153222860 0.382595490 1.203892900 #END data_TH5_00382 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 32.5206 _cell_length_b 13.1814 _cell_length_c 15.452 _cell_angle_alpha 90.0 _cell_angle_beta 120.6144 _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 0.133272960 0.631070250 0.903925980 C2 C 0.070030100 0.852266800 0.666136830 C3 C 0.199680980 0.693344740 1.080374140 C4 C 0.212558180 0.758106550 1.162200570 C5 C 0.079516230 0.772749660 0.815361480 C6 C 0.178767380 0.824773920 1.161339830 C7 C 0.103819250 0.785598180 0.666994660 C8 C 0.132064620 0.826751390 1.078650650 C9 C 0.089913350 0.576347650 0.895394090 C10 C 0.125531880 0.712103860 0.742670180 C11 C 0.070735520 0.754453130 0.902331650 C12 C 0.119658040 0.762580370 0.998203840 C13 C 0.040307070 0.434581420 0.881419170 C14 C 0.153509650 0.695791040 0.999067060 C15 C 0.082218430 0.472728170 0.888898510 C16 C 0.113367330 0.705961990 0.816222500 C17 C 0.057915890 0.845512570 0.740952090 C18 C 0.014599410 0.606130190 0.887164770 C19 C 0.056060390 0.643135370 0.894527960 C20 C 0.006514630 0.501248150 0.880551250 C21 C -0.046196520 0.358240470 0.866117700 C22 C -0.009179150 0.285210130 0.867064810 C23 C 0.095614630 0.864428320 0.513203310 C24 C 0.058602670 0.937468390 0.512268780 C25 C 0.238055920 0.892149100 1.329440870 C26 C 0.275073450 0.819123170 1.330380110 N1 N 0.258598010 0.758705270 1.246004040 N2 N 0.193141160 0.887850410 1.244336450 N3 N 0.030795130 0.330832430 0.874681570 N4 N -0.034666740 0.459976440 0.872996390 N5 N 0.114786290 0.795045880 0.591102100 N6 N 0.049329150 0.924185960 0.589435110 O1 O -0.014860170 0.194424410 0.861512060 O2 O -0.082712800 0.328296080 0.859793960 O3 O 0.106974320 0.867858180 0.450066220 O4 O 0.039131080 1.001757890 0.448360600 O5 O 0.247786250 0.949096090 1.398465310 O6 O 0.315645820 0.815236860 1.400182540 H1 H 0.159547080 0.579231690 0.904592500 H2 H 0.226110110 0.642021400 1.081792720 H3 H 0.106179480 0.878647300 1.078735150 H4 H 0.151645860 0.660863740 0.742648690 H5 H 0.044460690 0.806294730 0.901658010 H6 H 0.108149270 0.420467830 0.889506000 H7 H 0.031713800 0.897485460 0.739597610 H8 H -0.011788160 0.657084990 0.886427030 H9 H 0.139122080 0.747425550 0.590731580 H10 H 0.024867000 0.972857990 0.587830960 H11 H -0.059396990 0.507178240 0.872281960 H12 H 0.054867540 0.281750640 0.875208040 H13 H 0.283392960 0.710986360 1.247700240 H14 H 0.169132310 0.936408670 1.244795870 #END data_TH5_00383 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.5728 _cell_length_b 18.0822 _cell_length_c 13.4316 _cell_angle_alpha 90.0 _cell_angle_beta 74.5249 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.675132090 0.325190390 0.352981320 C2 C 0.949358390 0.280630930 0.479274850 C3 C 0.659052950 0.246274530 0.195588780 C4 C 0.648105010 0.175897400 0.155786430 C5 C 0.770563830 0.252321570 0.456078530 C6 C 0.641631070 0.113216960 0.218541870 C7 C 0.955831550 0.343312380 0.416523180 C8 C 0.646101730 0.120847880 0.321163980 C9 C 0.576696800 0.327334040 0.448687580 C10 C 0.868921800 0.360440120 0.373385750 C11 C 0.663151850 0.209186920 0.469124420 C12 C 0.656919010 0.190512680 0.359825040 C13 C 0.413237680 0.376398570 0.566750350 C14 C 0.663402400 0.253306540 0.296956760 C15 C 0.498896510 0.383001290 0.475835740 C16 C 0.777049580 0.315115290 0.393211320 C17 C 0.855967580 0.235009710 0.498959520 C18 C 0.485947440 0.257580720 0.601417700 C19 C 0.570212900 0.264541600 0.511559010 C20 C 0.406767380 0.313721080 0.629509810 C21 C 0.237969830 0.361357470 0.754135360 C22 C 0.245060060 0.430019220 0.685386950 C23 C 1.140422750 0.375436080 0.437515440 C24 C 1.133336110 0.306766260 0.506250670 C25 C 0.625593440 0.030489830 0.075954040 C26 C 0.632694290 0.099153450 0.007205500 N1 N 0.643332710 0.165719010 0.054173280 N2 N 0.630793780 0.044298200 0.175737900 N3 N 0.332701740 0.430881410 0.597674950 N4 N 0.320170430 0.309466850 0.719251450 N5 N 1.050274860 0.387127240 0.399008000 N6 N 1.037731420 0.265708740 0.520573690 O1 O 0.178443330 0.479527280 0.706975960 O2 O 0.165435470 0.353656880 0.832989160 O3 O 1.219461170 0.416075370 0.418798110 O4 O 1.206475920 0.290189730 0.544788070 O5 O 0.616172430 -0.031039080 0.044470590 O6 O 0.629200670 0.094830110 -0.081558120 H1 H 0.680167680 0.373929890 0.304185980 H2 H 0.663990500 0.294439980 0.146360420 H3 H 0.641022040 0.071970030 0.369091910 H4 H 0.874758160 0.409091400 0.324913070 H5 H 0.658123860 0.160449020 0.517921460 H6 H 0.503152770 0.431746760 0.427796260 H7 H 0.851778510 0.186619220 0.547647440 H8 H 0.480187450 0.209288010 0.650544370 H9 H 1.056130150 0.432580610 0.353850440 H10 H 1.034240410 0.220629650 0.566040010 H11 H 0.314411290 0.264529270 0.765351930 H12 H 0.336295640 0.476471070 0.553140350 H13 H 0.647923330 0.210468720 0.007914830 H14 H 0.626021240 -0.001478830 0.220117250 #END data_TH5_00384 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.5734 _cell_length_b 11.2138 _cell_length_c 18.5225 _cell_angle_alpha 90.0 _cell_angle_beta 98.6496 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.706611870 0.854414130 0.584816740 C2 C 0.626298200 0.840424300 0.797137480 C3 C 0.661288720 1.040854010 0.504350590 C4 C 0.664915050 1.164980610 0.496649980 C5 C 0.718585370 0.911721430 0.713323120 C6 C 0.711177660 1.234382710 0.552334760 C7 C 0.580037490 0.771019200 0.741454390 C8 C 0.753859940 1.179731280 0.615779120 C9 C 0.802908200 0.821781470 0.600670050 C10 C 0.603393510 0.772200250 0.671294600 C11 C 0.792230420 0.982856980 0.687874260 C12 C 0.749944160 1.057169930 0.622933600 C13 C 0.933907620 0.715752570 0.587436070 C14 C 0.703599370 0.987642180 0.567147520 C15 C 0.844718700 0.734513430 0.566262520 C16 C 0.672239820 0.842193220 0.657538800 C17 C 0.695966560 0.911084130 0.782722080 C18 C 0.937290470 0.873378460 0.677694280 C19 C 0.849254380 0.891305780 0.656457410 C20 C 0.980169440 0.785148160 0.643124000 C21 C 1.117365730 0.679114960 0.632083340 C22 C 1.066687240 0.603092190 0.571081390 C23 C 0.482756310 0.694258260 0.825247090 C24 C 0.533428690 0.770298340 0.886244930 C25 C 0.673445830 1.420430780 0.482282900 C26 C 0.622761100 1.344404100 0.421284900 N1 N 0.623430510 1.223097280 0.434492660 N2 N 0.713045960 1.357539270 0.542361820 N3 N 0.979184360 0.628995020 0.554550260 N4 N 1.068799690 0.763421830 0.662428210 N5 N 0.511198370 0.702078850 0.758240890 N6 N 0.600816220 0.836517390 0.866108030 O1 O 1.101316090 0.526270050 0.540016670 O2 O 1.194217800 0.665642410 0.651830770 O3 O 0.422398110 0.632243710 0.835536450 O4 O 0.515280450 0.771646400 0.947350700 O5 O 0.678047190 1.527558340 0.477678910 O6 O 0.585127690 1.388192110 0.365864450 H1 H 0.670638950 0.800446770 0.541519210 H2 H 0.625300670 0.987945050 0.460919000 H3 H 0.789492150 1.234272910 0.658560570 H4 H 0.567155580 0.718147840 0.628575360 H5 H 0.828199660 1.036820430 0.731175680 H6 H 0.809509820 0.680305140 0.523092750 H7 H 0.731354940 0.964479070 0.826214510 H8 H 0.973704670 0.926608810 0.720742550 H9 H 0.477183990 0.651483360 0.718585870 H10 H 0.633611190 0.886169360 0.906872630 H11 H 1.103075990 0.812835350 0.702551840 H12 H 0.946643730 0.578172930 0.514251870 H13 H 0.589755110 1.174156700 0.393818170 H14 H 0.746194040 1.408833470 0.582106470 #END data_TH5_00385 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 16.1619 _cell_length_b 16.1619 _cell_length_c 16.1619 _cell_angle_alpha 95.1194 _cell_angle_beta 95.1194 _cell_angle_gamma 95.1194 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.867373880 0.854862460 0.382619360 C2 C 0.898031820 1.052815290 0.223208770 C3 C 0.765203470 0.872083860 0.497277760 C4 C 0.683643120 0.882433420 0.516365390 C5 C 0.821703730 0.931829530 0.265980310 C6 C 0.620325160 0.886734520 0.452154670 C7 C 0.961350990 1.048513150 0.287416740 C8 C 0.638501820 0.880693160 0.368789640 C9 C 0.853757600 0.776362630 0.320956610 C10 C 0.954585640 0.985354130 0.341153330 C11 C 0.750190900 0.862823310 0.263782910 C12 C 0.719167740 0.870488780 0.350505050 C13 C 0.876365470 0.639150140 0.262107490 C14 C 0.782599790 0.866178210 0.414831750 C15 C 0.896627060 0.706186820 0.323891720 C16 C 0.885136300 0.927520620 0.330305690 C17 C 0.827879090 0.993962200 0.212666060 C18 C 0.769933040 0.714795850 0.195399020 C19 C 0.790327240 0.780672270 0.256627740 C20 C 0.813051920 0.643452930 0.197893520 C21 C 0.833385390 0.502217000 0.134234290 C22 C 0.902744730 0.497504730 0.204576280 C23 C 1.043001220 1.173011140 0.246321920 C24 C 0.973632980 1.177728720 0.175988380 C25 C 0.515364750 0.903716660 0.553810010 C26 C 0.584728710 0.899011660 0.624150740 N1 N 0.662749900 0.888736070 0.598393410 N2 N 0.540094480 0.897069430 0.474009120 N3 N 0.917620290 0.566980230 0.262138870 N4 N 0.794974480 0.575316860 0.137744920 N5 N 1.030015090 1.108356430 0.295605100 N6 N 0.907361110 1.116685980 0.171221200 O1 O 0.941282900 0.437138920 0.208854440 O2 O 0.814129770 0.445771340 0.079918700 O3 O 1.104368800 1.222531290 0.257379760 O4 O 0.977202910 1.231185050 0.128455990 O5 O 0.444383120 0.912627810 0.567750030 O6 O 0.571538610 0.904011490 0.696694830 H1 H 0.916609700 0.851518920 0.432546480 H2 H 0.813762480 0.868826460 0.547451050 H3 H 0.589031690 0.884099280 0.319552000 H4 H 1.003951890 0.982582960 0.390662040 H5 H 0.700958810 0.866171870 0.213853470 H6 H 0.945743110 0.702224300 0.373329770 H7 H 0.779216190 0.997847960 0.162762010 H8 H 0.721026550 0.717495710 0.145419010 H9 H 1.076246630 1.106047960 0.341686260 H10 H 0.862139000 1.120594150 0.124572790 H11 H 0.749401060 0.577512690 0.090986330 H12 H 0.963495640 0.562966230 0.308116760 H13 H 0.707820840 0.885750620 0.645436130 H14 H 0.493714960 0.900286230 0.428314930 #END data_TH5_00386 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 17.0305 _cell_length_b 8.8515 _cell_length_c 24.4552 _cell_angle_alpha 90.0 _cell_angle_beta 131.6383 _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 0.845009570 0.423680110 0.603070860 C2 C 0.995571500 0.262997030 0.526213580 C3 C 0.680574330 0.595583550 0.515513110 C4 C 0.578291600 0.611613180 0.447800510 C5 C 0.857579640 0.256561260 0.529531510 C6 C 0.530497350 0.491826670 0.397627930 C7 C 1.043368070 0.382778820 0.576387640 C8 C 0.584936910 0.355887380 0.415114540 C9 C 0.834965160 0.280913540 0.633201690 C10 C 0.997732430 0.439547350 0.603196270 C11 C 0.756557130 0.201988720 0.510215750 C12 C 0.685861350 0.341028660 0.482064730 C13 C 0.852441030 0.123760070 0.721017810 C14 C 0.733741170 0.461030670 0.532328590 C15 C 0.867526800 0.262904510 0.701825900 C16 C 0.905461000 0.376562000 0.579794910 C17 C 0.902088540 0.199850750 0.502794590 C18 C 0.771900260 0.023202570 0.601433320 C19 C 0.787088020 0.160907920 0.582939600 C20 C 0.804653780 0.003970070 0.670847760 C21 C 0.820419560 -0.163618530 0.759014110 C22 C 0.872771880 -0.032395380 0.813974190 C23 C 1.187857680 0.394996580 0.575328330 C24 C 1.135492600 0.263787680 0.520358670 C25 C 0.368038300 0.641454120 0.308141210 C26 C 0.420398400 0.772679840 0.363101110 N1 N 0.521236790 0.744790210 0.428113350 N2 N 0.428653080 0.512749190 0.330921530 N3 N 0.883789590 0.099599210 0.789446480 N4 N 0.791222050 -0.132453790 0.692260380 N5 N 1.136292880 0.442140170 0.598177480 N6 N 1.043709800 0.210098320 0.500988710 O1 O 0.902035320 -0.044576640 0.874263730 O2 O 0.806051040 -0.285113650 0.773511210 O3 O 1.268397520 0.452324980 0.596807330 O4 O 1.172398360 0.211814730 0.496034050 O5 O 0.280098200 0.650948560 0.249276730 O6 O 0.376085500 0.891508840 0.350022760 H1 H 0.882175620 0.516821360 0.642084390 H2 H 0.716855570 0.689002810 0.553964080 H3 H 0.547223830 0.263855440 0.375885790 H4 H 1.035366010 0.532304610 0.642019240 H5 H 0.719397670 0.108846980 0.471202500 H6 H 0.904600100 0.354912210 0.741067560 H7 H 0.865726920 0.107150660 0.463941200 H8 H 0.734989750 -0.070251620 0.563000920 H9 H 1.171723840 0.528676270 0.634390300 H10 H 1.010104330 0.123644540 0.464732180 H11 H 0.756824730 -0.219997100 0.656612080 H12 H 0.918421670 0.185059240 0.826260250 H13 H 0.554726340 0.832298670 0.463780000 H14 H 0.393109500 0.427249550 0.294128680 #END data_TH5_00387 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.9069 _cell_length_b 15.4319 _cell_length_c 12.1713 _cell_angle_alpha 90.0 _cell_angle_beta 114.3378 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.175046910 0.990991970 0.161866940 C2 C 0.257983080 1.252915890 0.261863380 C3 C 0.239984780 0.904180550 0.039881440 C4 C 0.311090310 0.870083450 0.035037240 C5 C 0.274262740 1.098419980 0.286254970 C6 C 0.387302190 0.881994030 0.132237490 C7 C 0.181770560 1.241006370 0.164666700 C8 C 0.392488470 0.928016290 0.234381680 C9 C 0.178616770 0.952130640 0.279455880 C10 C 0.151797860 1.157137640 0.128267920 C11 C 0.316093340 1.013036250 0.341757320 C12 C 0.322006090 0.961454160 0.238412620 C13 C 0.129514860 0.877133080 0.409950090 C14 C 0.245656250 0.949520530 0.141037650 C15 C 0.116164330 0.908992350 0.295543220 C16 C 0.197913390 1.086488650 0.188880740 C17 C 0.304305290 1.180969930 0.322769110 C18 C 0.268662390 0.932833310 0.490047100 C19 C 0.254965390 0.964065320 0.376833520 C20 C 0.205724250 0.889048540 0.507152380 C21 C 0.158681730 0.812292720 0.646206880 C22 C 0.075196660 0.799242590 0.539726860 C23 C 0.161414460 1.399701530 0.134992240 C24 C 0.244906900 1.412748100 0.241461810 C25 C 0.458320090 0.800691870 0.027508190 C26 C 0.374833650 0.787650330 -0.078974950 N1 N 0.308800060 0.823891800 -0.064752520 N2 N 0.456433060 0.846965220 0.123536090 N3 N 0.068665940 0.833200660 0.431075530 N4 N 0.216294150 0.856285750 0.619371980 N5 N 0.137772180 1.314421090 0.106697350 N6 N 0.285402510 1.337491680 0.294986830 O1 O 0.019492790 0.761880750 0.550876790 O2 O 0.172534520 0.785789720 0.746060730 O3 O 0.119726770 1.460028880 0.080313220 O4 O 0.272783650 1.483944300 0.275476060 O5 O 0.520923270 0.772340240 0.026691730 O6 O 0.367882190 0.748440950 -0.168511710 H1 H 0.115785990 0.981732690 0.086287570 H2 H 0.181289290 0.894592430 -0.035848470 H3 H 0.451785900 0.936871780 0.309135060 H4 H 0.092727340 1.148630140 0.052912070 H5 H 0.375353230 1.022302440 0.417336210 H6 H 0.056943460 0.899423170 0.220898260 H7 H 0.363226050 1.190901470 0.397901860 H8 H 0.327430180 0.941713190 0.565892980 H9 H 0.082627380 1.306843160 0.036350780 H10 H 0.340332360 1.347113370 0.365012980 H11 H 0.271002870 0.864389320 0.690428320 H12 H 0.013304720 0.824104740 0.361748770 H13 H 0.254200050 0.814775570 -0.135654690 H14 H 0.511902130 0.855041660 0.193021580 #END data_TH5_00388 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 34.1674 _cell_length_b 17.2612 _cell_length_c 8.061 _cell_angle_alpha 136.7407 _cell_angle_beta 140.2018 _cell_angle_gamma 28.8859 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.787152730 0.923019410 0.957843800 C2 C 0.924097920 0.734141060 0.641536860 C3 C 0.691855040 1.227336570 1.188132680 C4 C 0.621012790 1.391139810 1.167344840 C5 C 0.793343340 0.890053400 0.625637220 C6 C 0.571710430 1.431978960 0.927963440 C7 C 0.973401130 0.693296640 0.880911200 C8 C 0.593200430 1.309057690 0.709122660 C9 C 0.743325920 0.865136430 0.732086480 C10 C 0.932170740 0.751453660 0.992824650 C11 C 0.695909020 0.998599510 0.514815980 C12 C 0.663224730 1.147700030 0.731361500 C13 C 0.704176580 0.736643130 0.519766620 C14 C 0.712615070 1.106787290 0.971174140 C15 C 0.748569750 0.781015920 0.746532800 C16 C 0.842735060 0.849138650 0.865447480 C17 C 0.833511030 0.833183940 0.513811590 C18 C 0.649922360 0.862718820 0.267517270 C19 C 0.693936870 0.906043710 0.492268890 C20 C 0.654879350 0.777471440 0.280381260 C21 C 0.612210090 0.646953090 0.050333420 C22 C 0.666215720 0.602222300 0.312567780 C23 C 1.110492460 0.530642880 0.908474150 C24 C 1.056480480 0.575399230 0.646257450 C25 C 0.474998090 1.726992100 1.118991660 C26 C 0.529011480 1.682253330 1.381230720 N1 N 0.597310030 1.517363790 1.379925440 N2 N 0.501805440 1.596475540 0.916213680 N3 N 0.707283050 0.651799550 0.523495830 N4 N 0.611789630 0.730884830 0.059768040 N5 N 1.063331280 0.594464450 1.001093010 N6 N 0.967826140 0.673573410 0.537381810 O1 O 0.672067420 0.528884690 0.331525040 O2 O 0.573056720 0.610906670 -0.149167020 O3 O 1.188628930 0.445625630 1.024350640 O4 O 1.089615640 0.527686700 0.543690460 O5 O 0.413551260 1.866636420 1.093367880 O6 O 0.512570900 1.784623160 1.574095770 H1 H 0.825490780 0.891260080 1.143978260 H2 H 0.729597080 1.197031680 1.374340620 H3 H 0.554614460 1.341981410 0.524722690 H4 H 0.970938640 0.719121920 1.178204310 H5 H 0.657576940 1.030350820 0.328681190 H6 H 0.786551270 0.748818540 0.930867080 H7 H 0.795947960 0.864077640 0.328574890 H8 H 0.611581990 0.893730710 0.081229480 H9 H 1.099800550 0.563931720 1.174051670 H10 H 0.933086060 0.702042460 0.364628790 H11 H 0.575927610 0.759523230 -0.114503630 H12 H 0.742628540 0.621453430 0.694953890 H13 H 0.632314290 1.489755810 1.554103090 H14 H 0.465597080 1.627853160 0.744654910 #END data_TH5_00389 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 20.9797 _cell_length_b 14.0315 _cell_length_c 11.6041 _cell_angle_alpha 90.0 _cell_angle_beta 125.3376 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.124580360 0.956185290 0.082361510 C2 C 0.073620060 0.693034010 -0.146276590 C3 C 0.007141640 1.065428170 0.013027590 C4 C -0.063295050 1.075825110 -0.000366900 C5 C 0.079444240 0.790890610 0.029797610 C6 C -0.092529310 1.000115240 0.035043870 C7 C 0.102856630 0.768741470 -0.181684550 C8 C -0.051358800 0.913928600 0.083881860 C9 C 0.180384380 0.925293850 0.236548770 C10 C 0.120438790 0.856014420 -0.110644260 C11 C 0.070476220 0.816066850 0.147895890 C12 C 0.018112070 0.904273400 0.096779730 C13 C 0.296896990 0.927337240 0.474300850 C14 C 0.047399960 0.980120780 0.061307650 C15 C 0.252764590 0.964167510 0.336709800 C16 C 0.108731880 0.866735820 -0.005676440 C17 C 0.061935330 0.704516010 -0.039787780 C18 C 0.194271130 0.812663630 0.407565670 C19 C 0.151098900 0.849444650 0.272023120 C20 C 0.267665840 0.851623350 0.509710020 C21 C 0.386390470 0.850193430 0.756437230 C22 C 0.418413160 0.933132470 0.717646610 C23 C 0.098237920 0.671408780 -0.364814910 C24 C 0.066203140 0.588475800 -0.326035420 C25 C -0.208011530 1.095212320 -0.026912350 C26 C -0.175989550 1.178146920 -0.065714200 N1 N -0.106182270 1.160262070 -0.048522540 N2 N -0.162814070 1.013601720 0.020070240 N3 N 0.370176010 0.963894600 0.579246610 N4 N 0.313551970 0.817222910 0.647837820 N5 N 0.113564060 0.754149110 -0.288281810 N6 N 0.056935510 0.607491050 -0.219683550 O1 O 0.481354000 0.968579830 0.802668260 O2 O 0.422646660 0.816555030 0.873781450 O3 O 0.109108270 0.664269830 -0.455875800 O4 O 0.050375340 0.512247150 -0.384799610 O5 O -0.268470200 1.101414060 -0.037067300 O6 O -0.209773570 1.253441290 -0.108210220 H1 H 0.147313080 1.015053410 0.054826180 H2 H 0.029263940 1.124477430 -0.014663770 H3 H -0.074499980 0.855761840 0.111006440 H4 H 0.143041700 0.914170420 -0.138868480 H5 H 0.047743810 0.757194120 0.175424120 H6 H 0.275929260 1.022788120 0.310393540 H7 H 0.039279280 0.645457100 -0.013185000 H8 H 0.172179850 0.754061450 0.436069730 H9 H 0.134641510 0.808170890 -0.315011560 H10 H 0.035781690 0.552173540 -0.195281080 H11 H 0.293214100 0.762564400 0.674985820 H12 H 0.392059730 1.018579360 0.555249110 H13 H -0.085810950 1.215564330 -0.074523270 H14 H -0.184660840 0.959563690 0.045227160 #END data_TH5_00390 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.7963 _cell_length_b 10.5083 _cell_length_c 49.3213 _cell_angle_alpha 90.0 _cell_angle_beta 20.1241 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.174505710 0.190677180 0.297790490 C2 C 0.146462200 -0.057068510 0.245523260 C3 C 0.060864660 0.408002970 0.364237680 C4 C -0.050437140 0.472604990 0.428739700 C5 C 0.066173540 0.037448220 0.334816410 C6 C -0.159297520 0.403971310 0.491322140 C7 C 0.255323620 0.011560480 0.182940450 C8 C -0.156969410 0.270664370 0.489466840 C9 C 0.147329570 0.102010880 0.338060000 C10 C 0.269377700 0.093604960 0.196611410 C11 C -0.026963370 0.063654530 0.413612210 C12 C -0.046720000 0.207663300 0.425577300 C13 C 0.179756650 0.000222770 0.361519330 C14 C 0.062336830 0.276421030 0.362882500 C15 C 0.217840680 0.085871370 0.318396440 C16 C 0.175230490 0.106203790 0.272120940 C17 C 0.051537090 -0.043730250 0.321844950 C18 C 0.000016120 -0.051477450 0.443619800 C19 C 0.038274620 0.033249120 0.400753910 C20 C 0.070901370 -0.068417690 0.424098050 C21 C 0.099224010 -0.176538380 0.451213700 C22 C 0.218472580 -0.101349070 0.382659580 C23 C 0.343189560 -0.082675600 0.087966210 C24 C 0.223930140 -0.157848190 0.156525410 C25 C -0.280632400 0.602982330 0.562124090 C26 C -0.161378580 0.678167940 0.493564390 N1 N -0.057034130 0.605098660 0.433053170 N2 N -0.267911370 0.472146790 0.554283300 N3 N 0.247392400 -0.019622730 0.344161620 N4 N 0.036525530 -0.152593210 0.465384140 N5 N 0.347331030 -0.004637260 0.107992180 N6 N 0.136456450 -0.137589290 0.229221970 O1 O 0.281988890 -0.113325760 0.364064440 O2 O 0.063382520 -0.251138560 0.489740220 O3 O 0.427009840 -0.091637360 0.021422700 O4 O 0.208386140 -0.229426060 0.147102360 O5 O -0.378260840 0.655189990 0.618675270 O6 O -0.159650560 0.793015780 0.492992120 H1 H 0.259154180 0.244042150 0.249126800 H2 H 0.144614940 0.462035850 0.316096310 H3 H -0.241757700 0.218438990 0.538214700 H4 H 0.354016580 0.146299160 0.147754570 H5 H -0.111607870 0.010284580 0.462271800 H6 H 0.302256470 0.138538330 0.270061310 H7 H -0.032362290 -0.097297220 0.369879240 H8 H -0.084099250 -0.105082380 0.492169580 H9 H 0.426476580 0.044292030 0.062207780 H10 H 0.058372270 -0.187770950 0.273825810 H11 H -0.041870030 -0.202830620 0.510731990 H12 H 0.326220740 0.029263540 0.299122730 H13 H 0.020832770 0.655962300 0.388291050 H14 H -0.347269950 0.423886670 0.599911350 #END data_TH5_00391 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.9227 _cell_length_b 10.8421 _cell_length_c 56.0246 _cell_angle_alpha 90.0 _cell_angle_beta 30.2989 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.076760130 1.055304480 0.640077720 C2 C -0.198670240 0.870271100 0.773953360 C3 C 0.292968390 1.065479420 0.585266490 C4 C 0.393953870 1.000979240 0.559650430 C5 C -0.024665570 0.870625550 0.689408580 C6 C 0.394242820 0.871686390 0.559540760 C7 C -0.198962820 0.999562640 0.774063700 C8 C 0.293545470 0.806758770 0.585048150 C9 C 0.061642610 1.000452640 0.620227980 C10 C -0.111368300 1.064516540 0.731488510 C11 C 0.077293340 0.816019860 0.639875430 C12 C 0.194252760 0.871145730 0.610236210 C13 C 0.035579990 1.000383490 0.586407010 C14 C 0.193964280 1.000672320 0.610345290 C15 C 0.048579950 1.065072230 0.603514840 C16 C -0.024956610 1.000150830 0.689518860 C17 C -0.110784690 0.805792220 0.731267950 C18 C 0.049144490 0.806354610 0.603299940 C19 C 0.061927480 0.870925780 0.620119630 C20 C 0.035860310 0.871091270 0.586300260 C21 C 0.009023300 0.864968940 0.551428770 C22 C 0.008711850 1.006603050 0.551547300 C23 C -0.378354470 1.005248430 0.861217660 C24 C -0.378027310 0.863612600 0.861096330 C25 C 0.600386900 0.865951990 0.507292030 C26 C 0.600066300 1.007587440 0.507415300 N1 N 0.496060870 1.061778380 0.533787550 N2 N 0.496620490 0.811320830 0.533575620 N3 N 0.022123850 1.060990890 0.569165590 N4 N 0.022662260 0.810532180 0.568960520 N5 N -0.288063160 1.059903140 0.817340780 N6 N -0.287503090 0.809448460 0.817127610 O1 O -0.002510330 1.065620960 0.537201450 O2 O -0.001917730 0.805990850 0.536976460 O3 O -0.452567120 1.064048180 0.897253640 O4 O -0.451957860 0.804411720 0.897030340 O5 O 0.685620780 0.807131290 0.485679570 O6 O 0.685028140 1.066768580 0.485909460 H1 H 0.076532100 1.155838920 0.640164180 H2 H 0.293666740 1.165567650 0.585116810 H3 H 0.294689700 0.706674420 0.584730450 H4 H -0.112393940 1.164600660 0.731963270 H5 H 0.077513010 0.715485410 0.639792780 H6 H 0.048242920 1.165158930 0.603441790 H7 H -0.111363540 0.705703680 0.731572470 H8 H 0.049239660 0.706268330 0.603062330 H9 H -0.289429110 1.153266160 0.817980110 H10 H -0.288439780 0.716079210 0.817606670 H11 H 0.022697840 0.717166170 0.568657060 H12 H 0.021739510 1.154357440 0.569021850 H13 H 0.497170490 1.155147480 0.533536580 H14 H 0.498154580 0.717957300 0.533161400 #END data_TH5_00392 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 40.4134 _cell_length_b 13.0249 _cell_length_c 23.1853 _cell_angle_alpha 90.0 _cell_angle_beta 26.8858 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.373901770 0.727134400 0.524263970 C2 C 0.275001580 0.797781760 0.841810470 C3 C 0.455724560 0.563903530 0.391260340 C4 C 0.460956390 0.457134070 0.389285580 C5 C 0.282050850 0.701720320 0.742417100 C6 C 0.399464910 0.399921990 0.501414390 C7 C 0.336490820 0.854996280 0.729684870 C8 C 0.332678150 0.449419810 0.615635630 C9 C 0.310152140 0.737373590 0.581080210 C10 C 0.370852720 0.835221410 0.623391140 C11 C 0.260098190 0.621251970 0.731783690 C12 C 0.327996690 0.554825150 0.616736530 C13 C 0.245773340 0.796318430 0.596951490 C14 C 0.389598950 0.612140360 0.504404460 C15 C 0.308985600 0.795203570 0.532876170 C16 C 0.343652330 0.759036440 0.630087600 C17 C 0.247806110 0.720731530 0.847765910 C18 C 0.185936500 0.680730660 0.757256060 C19 C 0.248548200 0.680061210 0.693414590 C20 C 0.184280070 0.739112650 0.709084710 C21 C 0.115045890 0.797183850 0.730684070 C22 C 0.182408230 0.859853280 0.607849430 C23 C 0.332092560 0.956708350 0.826899870 C24 C 0.264736620 0.894024840 0.949726970 C25 C 0.470146550 0.237470950 0.388007970 C26 C 0.537509560 0.300145750 0.265177350 N1 N 0.526282400 0.404720140 0.277840450 N2 N 0.407165790 0.293892370 0.495049040 N3 N 0.241701440 0.853286210 0.552471230 N4 N 0.122578750 0.742472970 0.769692970 N5 N 0.361670310 0.930891690 0.728015420 N6 N 0.242553700 0.820065900 0.945221270 O1 O 0.183090500 0.911068220 0.563394470 O2 O 0.059612990 0.796173950 0.788550830 O3 O 0.357117080 1.023699130 0.818091090 O4 O 0.233650530 0.908783460 1.043243250 O5 O 0.472487760 0.145415280 0.390146220 O6 O 0.595975340 0.260308080 0.164983570 H1 H 0.421715070 0.771623130 0.437077710 H2 H 0.503653530 0.607478110 0.303929630 H3 H 0.285406710 0.404417870 0.701904790 H4 H 0.418421140 0.879951870 0.537050190 H5 H 0.212284240 0.576768060 0.818974730 H6 H 0.356292070 0.839758810 0.446145280 H7 H 0.200171700 0.676886640 0.935024390 H8 H 0.138037490 0.636719830 0.844133230 H9 H 0.406024910 0.972846810 0.647705690 H10 H 0.198104520 0.779381700 1.026847650 H11 H 0.077747160 0.701549850 0.850769340 H12 H 0.285679570 0.894993580 0.471605850 H13 H 0.571163470 0.445009460 0.196109220 H14 H 0.363235480 0.251549920 0.575257050 #END data_TH5_00393 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.2861 _cell_length_b 17.1044 _cell_length_c 26.4587 _cell_angle_alpha 90.0 _cell_angle_beta 110.2153 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.406298060 1.260304710 0.422869200 C2 C 0.217448360 1.333128530 0.276049420 C3 C 0.364516240 1.162157180 0.484111000 C4 C 0.332965650 1.088352710 0.489404280 C5 C 0.316311760 1.240081040 0.329564730 C6 C 0.310464890 1.036009090 0.445961490 C7 C 0.239950420 1.385473260 0.319490850 C8 C 0.319488790 1.057416080 0.397179640 C9 C 0.478173850 1.238928460 0.404381940 C10 C 0.301072510 1.364779470 0.368239740 C11 C 0.364654960 1.163432250 0.342468400 C12 C 0.350674850 1.130374570 0.392300710 C13 C 0.617254170 1.240332600 0.404253720 C14 C 0.373217840 1.182812200 0.435822390 C15 C 0.558376210 1.265798090 0.426043020 C16 C 0.338853230 1.292519500 0.373085190 C17 C 0.256044980 1.260033640 0.281309000 C18 C 0.513350970 1.161064210 0.339109270 C19 C 0.455632170 1.186492380 0.360859240 C20 C 0.594752890 1.187993520 0.360808720 C21 C 0.737060630 1.186984170 0.358647350 C22 C 0.761709120 1.244321610 0.406238230 C23 C 0.139109540 1.483842130 0.266357290 C24 C 0.114453640 1.426496890 0.218769810 C25 C 0.267897450 0.936201610 0.499154280 C26 C 0.292540050 0.993544550 0.546742780 N1 N 0.322931090 1.064612810 0.537172930 N2 N 0.279342580 0.963216410 0.453018330 N3 N 0.698914770 1.265599320 0.424565510 N4 N 0.655325440 1.164212880 0.340404610 N5 N 0.199937080 1.457548430 0.312465070 N6 N 0.156352700 1.356152660 0.228311750 O1 O 0.831181290 1.268822950 0.426024500 O2 O 0.786000990 1.163706620 0.338791600 O3 O 0.107305600 1.547319950 0.263382620 O4 O 0.062101270 1.442194750 0.176151020 O5 O 0.240476930 0.872142480 0.502145650 O6 O 0.285642290 0.977263080 0.589380130 H1 H 0.423793550 1.301007280 0.456648110 H2 H 0.381751510 1.202241140 0.517987630 H3 H 0.301883860 1.016462170 0.363797070 H4 H 0.318034040 1.405727620 0.401622170 H5 H 0.347155500 1.122734060 0.308686940 H6 H 0.576435070 1.306321030 0.459673830 H7 H 0.238172690 1.219942910 0.247432760 H8 H 0.496572350 1.120555590 0.305477100 H9 H 0.215535010 1.495965240 0.343480550 H10 H 0.139447580 1.318966460 0.196587640 H11 H 0.639999600 1.126423690 0.309032600 H12 H 0.716084150 1.303409340 0.455935390 H13 H 0.338901110 1.101790470 0.568897070 H14 H 0.262824340 0.924792010 0.422002180 #END data_TH5_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 12.2326 _cell_length_b 29.764 _cell_length_c 19.9748 _cell_angle_alpha 90.0 _cell_angle_beta 52.4617 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.422007150 1.324166740 0.001919930 C2 C 0.214101770 1.370488450 0.256970380 C3 C 0.349224180 1.359691630 -0.084620500 C4 C 0.336379890 1.398617290 -0.118787890 C5 C 0.380724670 1.378839490 0.106480150 C6 C 0.375819930 1.440359430 -0.107243730 C7 C 0.174664630 1.328745930 0.245427280 C8 C 0.428141320 1.443219740 -0.061518050 C9 C 0.574073800 1.325813890 -0.034883720 C10 C 0.238920650 1.312044380 0.163761900 C11 C 0.494998590 1.401419550 0.023286070 C12 C 0.440468200 1.404635060 -0.028008450 C13 C 0.805285960 1.298393880 -0.106101010 C14 C 0.400959480 1.362817350 -0.039574940 C15 C 0.668977660 1.291347020 -0.075964660 C16 C 0.341214170 1.337022040 0.094915890 C17 C 0.317839910 1.395574520 0.186860960 C18 C 0.747896520 1.374872030 -0.052856980 C19 C 0.613584820 1.367630940 -0.023316150 C20 C 0.844724630 1.340134670 -0.094552030 C21 C 1.084898850 1.313826410 -0.167428280 C22 C 1.041694240 1.268100630 -0.180076980 C23 C 0.001087700 1.318179560 0.400010830 C24 C 0.044281190 1.363909380 0.412655870 C25 C 0.311059370 1.479216610 -0.188332750 C26 C 0.267844050 1.433490120 -0.200973120 N1 N 0.284849740 1.397342940 -0.164693370 N2 N 0.361247810 1.478203300 -0.142329790 N3 N 0.904998130 1.264797120 -0.147928810 N4 N 0.981395220 1.345654860 -0.125553720 N5 N 0.071013490 1.304936640 0.316965500 N6 N 0.147416740 1.385795530 0.339326380 O1 O 1.122092140 1.237366950 -0.215662480 O2 O 1.201295910 1.321189710 -0.192489130 O3 O -0.087787900 1.295587380 0.458800610 O4 O -0.008620170 1.379418500 0.481979880 O5 O 0.301507070 1.513488620 -0.216757010 O6 O 0.222274190 1.429666290 -0.239921150 H1 H 0.391338900 1.291708840 -0.007054470 H2 H 0.318400200 1.327543220 -0.093923870 H3 H 0.458371660 1.475697470 -0.052945230 H4 H 0.207620990 1.279693380 0.155519540 H5 H 0.525660160 1.433876910 0.032267220 H6 H 0.639512020 1.258908610 -0.085232740 H7 H 0.347605280 1.427848720 0.196490430 H8 H 0.779489790 1.407057440 -0.044243450 H9 H 0.041436630 1.274736910 0.309625730 H10 H 0.174791390 1.415885000 0.348656930 H11 H 1.011409460 1.375615980 -0.117689670 H12 H 0.878047740 1.234471640 -0.156735120 H13 H 0.255920880 1.367437670 -0.173543900 H14 H 0.389295260 1.508584120 -0.134516550 #END data_TH5_00395 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 19.9833 _cell_length_b 17.095 _cell_length_c 11.2238 _cell_angle_alpha 106.2929 _cell_angle_beta 85.6689 _cell_angle_gamma 39.0688 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.253905040 0.873811610 0.498232060 C2 C 0.110637090 1.220741690 0.465236080 C3 C 0.476443820 0.660047650 0.453115120 C4 C 0.560985830 0.617063150 0.492873020 C5 C 0.168668360 1.097192400 0.588234250 C6 C 0.525035550 0.722951970 0.606425270 C7 C 0.146582620 1.114857610 0.351686490 C8 C 0.404506940 0.871936070 0.680335260 C9 C 0.153583350 0.957831470 0.638181730 C10 C 0.193855950 0.999509500 0.356816060 C11 C 0.187370370 1.069783200 0.708384540 C12 C 0.321656680 0.913404070 0.640389100 C13 C 0.008215750 1.024702470 0.795020890 C14 C 0.357671410 0.807323430 0.526633420 C15 C 0.099495140 0.938030650 0.659154070 C16 C 0.204681730 0.991114690 0.474478080 C17 C 0.121923040 1.211395330 0.584040460 C18 C 0.027547110 1.149928250 0.886372710 C19 C 0.117564320 1.063915970 0.751938980 C20 C -0.027741010 1.130598240 0.908571330 C21 C -0.179253200 1.204470420 1.075552820 C22 C -0.139867140 1.088469800 0.951162090 C23 C 0.088421910 1.237273450 0.219601040 C24 C 0.049054830 1.353259340 0.343986160 C25 C 0.732933920 0.531796720 0.576912440 C26 C 0.772318140 0.415801160 0.452512980 N1 N 0.681798440 0.470126570 0.422343050 N2 N 0.612159190 0.675247020 0.642307190 N3 N -0.049240170 1.009222000 0.821947770 N4 N -0.118896950 1.214362030 1.041910890 N5 N 0.133739830 1.128459810 0.235647510 N6 N 0.064098520 1.333578670 0.455613310 O1 O -0.185318780 1.068570550 0.966058390 O2 O -0.257502080 1.281193580 1.194084300 O3 O 0.080082970 1.241602280 0.115492790 O4 O 0.007932230 1.454208510 0.343499190 O5 O 0.803088260 0.499104680 0.614283470 O6 O 0.875287880 0.286470730 0.386232820 H1 H 0.281856560 0.791478290 0.409936350 H2 H 0.505208130 0.577201800 0.365060790 H3 H 0.377615220 0.953028420 0.768078760 H4 H 0.221418270 0.918110040 0.268347460 H5 H 0.159415360 1.152122710 0.796675250 H6 H 0.126660550 0.856363060 0.571975030 H7 H 0.093824350 1.293935330 0.671377140 H8 H -0.000957570 1.232212180 0.974994190 H9 H 0.159308050 1.052818980 0.152838870 H10 H 0.037760690 1.410856160 0.536797180 H11 H -0.145821930 1.291270700 1.124950070 H12 H -0.024244190 0.933201360 0.740985760 H13 H 0.709111440 0.392402060 0.340105180 H14 H 0.587548810 0.750450050 0.724078780 #END data_TH5_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 21.3821 _cell_length_b 14.2067 _cell_length_c 38.8009 _cell_angle_alpha 90.0 _cell_angle_beta 151.6634 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.195181460 0.643371730 0.229185870 C2 C -0.007954790 0.894506750 0.098515590 C3 C 0.202796300 0.503295140 0.189691380 C4 C 0.241151740 0.470145220 0.175795920 C5 C 0.178688100 0.790160190 0.188554550 C6 C 0.306172880 0.530224450 0.184266000 C7 C -0.072974430 0.834430420 0.090046960 C8 C 0.332902820 0.623516910 0.206638150 C9 C 0.325231900 0.681171780 0.306526400 C10 C -0.011439270 0.751715750 0.131203320 C11 C 0.315516010 0.754562400 0.244861090 C12 C 0.294698770 0.655659860 0.220233550 C13 C 0.500299150 0.702253400 0.432512870 C14 C 0.229562490 0.595471470 0.211749580 C15 C 0.379510090 0.661578500 0.364750130 C16 C 0.113549930 0.729973940 0.180069480 C17 C 0.118671960 0.871935200 0.148150850 C18 C 0.509613250 0.781806690 0.381698200 C19 C 0.390368940 0.741362570 0.315011600 C20 C 0.565316330 0.762337650 0.440982310 C21 C 0.748819340 0.786871090 0.571242740 C22 C 0.677593460 0.721054040 0.561964190 C23 C -0.268394600 0.939188270 -0.003148600 C24 C -0.197172140 1.004996140 0.006123680 C25 C 0.321126280 0.403860590 0.147580930 C26 C 0.249888670 0.338048360 0.138296710 N1 N 0.216567120 0.377894230 0.153433580 N2 N 0.342519680 0.494275740 0.169839860 N3 N 0.559309320 0.684849840 0.492952700 N4 N 0.685254750 0.801245010 0.509358410 N5 N -0.198836180 0.859657770 0.040047900 N6 N -0.072880100 0.976037810 0.056457290 O1 O 0.722412720 0.702587400 0.611719080 O2 O 0.852988160 0.823223630 0.628730380 O3 O -0.377466530 0.956220890 -0.045319190 O4 O -0.246912750 1.076848950 -0.028328210 O5 O 0.355661360 0.377922240 0.136113830 O6 O 0.225060940 0.257282130 0.119087390 H1 H 0.144621180 0.596657900 0.222599350 H2 H 0.152519940 0.456209530 0.182971400 H3 H 0.383286760 0.669447370 0.213027730 H4 H -0.062633320 0.705689230 0.124231020 H5 H 0.366068360 0.801281280 0.251444000 H6 H 0.329985260 0.615163470 0.358773820 H7 H 0.168146960 0.918924460 0.154293940 H8 H 0.560748140 0.828416470 0.388833970 H9 H -0.247021380 0.816967420 0.033339090 H10 H -0.027162240 1.020109780 0.061975920 H11 H 0.733369260 0.844769660 0.516310530 H12 H 0.513513220 0.641605980 0.487670220 H13 H 0.169671880 0.333682230 0.147068010 H14 H 0.389545760 0.536829740 0.175715210 #END data_TH5_00397 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 19.0034 _cell_length_b 21.8151 _cell_length_c 15.7055 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.931050460 0.940582570 0.279530830 C2 C 0.762775370 0.835856980 0.391448480 C3 C 1.048419180 0.948151460 0.364296090 C4 C 1.105453510 0.917372230 0.401307460 C5 C 0.872788800 0.844263250 0.316604000 C6 C 1.109748040 0.853312650 0.396573820 C7 C 0.758479010 0.899915920 0.396179800 C8 C 1.057011780 0.819965290 0.354826290 C9 C 0.933535070 0.916854810 0.188000610 C10 C 0.811799990 0.936248170 0.360813290 C11 C 0.938997470 0.822026290 0.270770500 C12 C 1.000902090 0.850708040 0.318475550 C13 C 0.934653450 0.922712230 0.035062940 C14 C 0.996600530 0.914883520 0.323216260 C15 C 0.931943530 0.951792240 0.114547550 C16 C 0.868485700 0.908437970 0.321345590 C17 C 0.820396490 0.808060370 0.351343900 C18 C 0.940529120 0.823607390 0.105073850 C19 C 0.937834750 0.852679180 0.183257810 C20 C 0.938942980 0.858652750 0.030328490 C21 C 0.940304840 0.861692670 -0.127535190 C22 C 0.935603270 0.931866980 -0.122348830 C23 C 0.644869820 0.894249230 0.473533170 C24 C 0.649579540 0.824074080 0.468357080 C25 C 1.222141470 0.852878650 0.476869400 C26 C 1.217433970 0.923053140 0.482060740 N1 N 1.159088070 0.948689970 0.443461200 N2 N 1.167406900 0.824597920 0.434293120 N3 N 0.933213400 0.955753150 -0.040907830 N4 N 0.941520160 0.831660050 -0.050079010 N5 N 0.700221220 0.925604180 0.436661070 N6 N 0.708540630 0.801513720 0.427489290 O1 O 0.934119540 0.963615770 -0.185280780 O2 O 0.942750630 0.834979540 -0.194787310 O3 O 0.596077630 0.919879360 0.507526890 O4 O 0.604715750 0.791239270 0.498047530 O5 O 1.270416360 0.824728080 0.507976260 O6 O 1.261783150 0.953367120 0.517500300 H1 H 0.927709200 0.990393390 0.283211480 H2 H 1.045596910 0.997752190 0.368317500 H3 H 1.060837030 0.770388060 0.351523340 H4 H 0.807968470 0.985798010 0.364823290 H5 H 0.942333520 0.772215110 0.267092620 H6 H 0.928628060 1.001408600 0.117508470 H7 H 0.823213720 0.758432490 0.348022870 H8 H 0.943853720 0.774045430 0.100705030 H9 H 0.696389160 0.971807510 0.440569500 H10 H 0.710917040 0.755198440 0.424569780 H11 H 0.944628640 0.785439890 -0.054511750 H12 H 0.930117800 1.002051570 -0.038502560 H13 H 1.156702850 0.994965530 0.447408450 H14 H 1.171229150 0.778355260 0.431395710 #END data_TH5_00398 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.2053 _cell_length_b 14.2845 _cell_length_c 18.6432 _cell_angle_alpha 90.0 _cell_angle_beta 36.047 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.131505860 0.287622130 0.987408000 C2 C 0.230391160 0.432052050 1.109062710 C3 C 0.226238740 0.119769730 0.899304970 C4 C 0.234247650 0.027615050 0.918715630 C5 C 0.107213140 0.317628560 1.133995850 C6 C 0.166671310 0.001712240 1.031694310 C7 C 0.297964160 0.457957560 0.996087000 C8 C 0.091018990 0.067937540 1.125378900 C9 C -0.017798810 0.301614110 1.093011920 C10 C 0.269710530 0.413238220 0.952056600 C11 C 0.006441710 0.239684450 1.196499710 C12 C 0.083656530 0.158739100 1.105444530 C13 C -0.223920090 0.344296600 1.191602000 C14 C 0.151352860 0.184688230 0.992262420 C15 C -0.086193450 0.335725330 1.085392620 C16 C 0.174910390 0.343579150 1.020814600 C17 C 0.134488820 0.361400480 1.178132590 C18 C -0.221415600 0.283903460 1.311467950 C19 C -0.085497710 0.275667860 1.206196030 C20 C -0.291496200 0.318400310 1.304581710 C21 C -0.507122220 0.361173460 1.411490340 C22 C -0.433094970 0.389544920 1.287726420 C23 C 0.428076030 0.577130630 0.965111150 C24 C 0.354060130 0.548745820 1.088868180 C25 C 0.248987300 -0.161400680 0.961159000 C26 C 0.323023100 -0.133023090 0.837391960 N1 N 0.308336030 -0.040539350 0.828118860 N2 N 0.177433850 -0.090716700 1.046972710 N3 N -0.297606680 0.378264740 1.189015850 N4 N -0.428511080 0.328103020 1.407875230 N5 N 0.392573550 0.528585200 0.930454710 N6 N 0.261667600 0.478408680 1.149308370 O1 O -0.489963470 0.419539340 1.278091540 O2 O -0.625664890 0.367515690 1.504960640 O3 O 0.511289590 0.637660170 0.903001840 O4 O 0.375620330 0.585618930 1.129857360 O5 O 0.253497820 -0.240056320 0.981353570 O6 O 0.389226590 -0.188033910 0.754467430 H1 H 0.184051570 0.307765850 0.899559460 H2 H 0.278928320 0.139097630 0.811509880 H3 H 0.039092230 0.047162850 1.212496130 H4 H 0.322590160 0.433816860 0.864484290 H5 H -0.046099220 0.219546340 1.284347580 H6 H -0.034830690 0.355968560 0.998387230 H7 H 0.082742830 0.341876890 1.265476720 H8 H -0.274675090 0.264054770 1.399380250 H9 H 0.442180810 0.548052430 0.848709100 H10 H 0.213687580 0.460455580 1.230726300 H11 H -0.478676840 0.309681220 1.490113910 H12 H -0.250172360 0.397255020 1.108083330 H13 H 0.357701150 -0.022871580 0.746039210 H14 H 0.129189230 -0.110463260 1.128067900 #END data_TH5_00399 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.553 _cell_length_b 15.1333 _cell_length_c 24.1949 _cell_angle_alpha 90.0 _cell_angle_beta 62.999 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.680850980 0.273421180 0.728466590 C2 C 0.805336280 0.011379680 0.651378210 C3 C 0.604938930 0.391800320 0.666366330 C4 C 0.494800360 0.417882240 0.640631970 C5 C 0.601204740 0.127735340 0.705436960 C6 C 0.355227690 0.363505300 0.646677690 C7 C 0.944908210 0.065754300 0.645334180 C8 C 0.325651080 0.282988610 0.678462340 C9 C 0.548978500 0.256586410 0.796058130 C10 C 0.911904300 0.151667340 0.669562780 C11 C 0.422542820 0.172783820 0.739655310 C12 C 0.434991240 0.257751470 0.703716610 C13 C 0.424796850 0.267191590 0.907149880 C14 C 0.574814050 0.312227550 0.697661030 C15 C 0.557206750 0.289037160 0.848109590 C16 C 0.741029000 0.182209190 0.699380770 C17 C 0.632607990 0.042857870 0.681658550 C18 C 0.277928020 0.180219950 0.860208400 C19 C 0.409156200 0.202108420 0.802115230 C20 C 0.285230720 0.212809930 0.913196190 C21 C 0.150686370 0.221204630 1.027988140 C22 C 0.303578450 0.280774810 1.021364680 C23 C 1.161853310 -0.051645510 0.589340450 C24 C 1.008957040 -0.111208840 0.595956470 C25 C 0.266251610 0.469854700 0.588160060 C26 C 0.419156840 0.529419160 0.581532980 N1 N 0.519367620 0.497399720 0.608633410 N2 N 0.248998310 0.392063980 0.620343620 N3 N 0.426768770 0.298120720 0.961111070 N4 N 0.156411680 0.192772400 0.972823580 N5 N 1.114609280 0.031717900 0.614865780 N6 N 0.844239130 -0.073615710 0.626578610 O1 O 0.314463970 0.310123830 1.065886820 O2 O 0.034180730 0.200938230 1.078027820 O3 O 1.312370910 -0.076384940 0.563589890 O4 O 1.032093820 -0.185568000 0.575711280 O5 O 0.168597550 0.490015020 0.566623610 O6 O 0.448904850 0.599200680 0.554469740 H1 H 0.789381180 0.315701170 0.723765680 H2 H 0.712611750 0.434381630 0.661425520 H3 H 0.217241210 0.241381360 0.682878460 H4 H 1.020889180 0.193224200 0.664633100 H5 H 0.314021620 0.130498400 0.744354220 H6 H 0.664675300 0.331183600 0.843940490 H7 H 0.525503090 0.000227800 0.686090640 H8 H 0.169318910 0.138170440 0.865400160 H9 H 1.216748430 0.070212190 0.610146020 H10 H 0.744798290 -0.113650160 0.630584130 H11 H 0.054799240 0.153575710 0.977926240 H12 H 0.526738960 0.337456690 0.957481110 H13 H 0.619644040 0.537361320 0.603881370 H14 H 0.147682270 0.353496700 0.624329020 #END data_TH5_00400 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 16.3936 _cell_length_b 16.3936 _cell_length_c 16.3936 _cell_angle_alpha 97.2878 _cell_angle_beta 97.2878 _cell_angle_gamma 97.2878 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.216491500 0.433281520 0.855774160 C2 C -0.004255160 0.342651260 0.952875200 C3 C 0.339414430 0.518303160 0.960988240 C4 C 0.397681650 0.520411040 1.031862130 C5 C 0.136578930 0.336725840 0.928259510 C6 C 0.399447070 0.450298150 1.072555640 C7 C -0.006022380 0.412761700 0.912179630 C8 C 0.342945640 0.378005170 1.042419380 C9 C 0.233040670 0.356900500 0.799981800 C10 C 0.064106320 0.444900740 0.879381190 C11 C 0.219757650 0.303522190 0.931086290 C12 C 0.285642000 0.376460260 0.972433010 C13 C 0.260015240 0.277187510 0.675192180 C14 C 0.283874490 0.446699350 0.931664990 C15 C 0.245532500 0.352443060 0.717767700 C16 C 0.134809420 0.406964220 0.887492120 C17 C 0.067641870 0.304602180 0.960815180 C18 C 0.249056280 0.212142530 0.799192300 C19 C 0.234806310 0.286659610 0.840747590 C20 C 0.261775010 0.207073030 0.715883150 C21 C 0.289671390 0.121629070 0.589162100 C22 C 0.287740650 0.198435710 0.544586040 C23 C -0.151281190 0.422139810 0.935632210 C24 C -0.149342730 0.345340060 0.980219990 C25 C 0.516823250 0.523005780 1.177755820 C26 C 0.514884800 0.599813980 1.133181390 N1 N 0.455033290 0.590985430 1.064008410 N2 N 0.458452600 0.455168130 1.142838390 N3 N 0.272981100 0.269319470 0.592306350 N4 N 0.276386810 0.133496320 0.671130150 N5 N -0.078854090 0.448610460 0.905715800 N6 N -0.075433390 0.312792940 0.984542000 O1 O 0.298417190 0.196528690 0.472888730 O2 O 0.301971040 0.055738210 0.554606060 O3 O -0.212036490 0.456616050 0.927535410 O4 O -0.208479180 0.315838510 1.009279450 O5 O 0.566046690 0.522421520 1.238974520 O6 O 0.562487660 0.663224360 1.157268410 H1 H 0.215116500 0.487798680 0.824131330 H2 H 0.338573370 0.572916590 0.929946640 H3 H 0.344835560 0.324070910 1.074382970 H4 H 0.062090400 0.499202880 0.847994330 H5 H 0.221126140 0.249004900 0.962729640 H6 H 0.244294410 0.406352740 0.685693720 H7 H 0.068359510 0.250353480 0.992428500 H8 H 0.250541380 0.157499260 0.830116760 H9 H -0.081063400 0.499276280 0.876487830 H10 H -0.075087350 0.262203980 1.014095050 H11 H 0.277840460 0.082337270 0.699688130 H12 H 0.271882820 0.319421960 0.562092920 H13 H 0.454504470 0.642109350 1.035293700 H14 H 0.460480750 0.405028030 1.172890820 #END data_TH5_00401 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 12.1378 _cell_length_b 13.5855 _cell_length_c 11.475 _cell_angle_alpha 90.0 _cell_angle_beta 136.6473 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.401906970 0.807053250 0.515550110 C2 C 0.580217890 0.732815150 0.993677990 C3 C 0.579475380 0.920572770 0.522671230 C4 C 0.726713800 0.935022900 0.579458200 C5 C 0.575995980 0.714953500 0.781901450 C6 C 0.846980120 0.863132860 0.679242990 C7 C 0.459948740 0.804702040 0.893892620 C8 C 0.820135630 0.776719200 0.722349360 C9 C 0.349364440 0.707571180 0.425965830 C10 C 0.397568260 0.831713040 0.737117510 C11 C 0.624485630 0.674004940 0.700224960 C12 C 0.674471010 0.763053490 0.665773510 C13 C 0.172491320 0.589679480 0.200672430 C14 C 0.553986130 0.835072600 0.565805470 C15 C 0.201539160 0.685075070 0.264375150 C16 C 0.455512170 0.786972040 0.681937270 C17 C 0.638235410 0.687859200 0.936795790 C18 C 0.442186730 0.541217570 0.464051470 C19 C 0.469845750 0.635549610 0.525932780 C20 C 0.292752330 0.517787340 0.300460110 C21 C 0.116073160 0.392907610 0.072899080 C22 C -0.015669580 0.471661420 -0.036411720 C23 C 0.458646410 0.826462310 1.107501420 C24 C 0.590408890 0.747718460 1.216821220 C25 C 1.030670260 0.962808470 0.698028630 C26 C 0.898927540 1.041564720 0.588729460 N1 N 0.758621550 1.019847520 0.539651990 N2 N 0.991595170 0.880588050 0.732951070 N3 N 0.025655910 0.563125860 0.038684030 N4 N 0.258617900 0.423859010 0.231990730 N5 N 0.405809790 0.847485170 0.955459040 N6 N 0.638776850 0.708224610 1.148749700 O1 O -0.145874660 0.454316380 -0.177874350 O2 O 0.095633840 0.309957450 0.022493000 O3 O 0.405577550 0.866823530 1.152121510 O4 O 0.647128940 0.722484740 1.352527630 O5 O 1.159044830 0.972587770 0.749389860 O6 O 0.917548310 1.116963360 0.549044000 H1 H 0.308389730 0.862952120 0.437961960 H2 H 0.487169210 0.976682170 0.445485150 H3 H 0.914031050 0.721530500 0.799658700 H4 H 0.304490230 0.887446070 0.660851190 H5 H 0.718002170 0.618106320 0.777821960 H6 H 0.107629050 0.740185090 0.186090880 H7 H 0.731352240 0.632289400 1.015014040 H8 H 0.534466710 0.485022430 0.540261930 H9 H 0.318982540 0.899511850 0.884798680 H10 H 0.725659830 0.656432380 1.222211450 H11 H 0.344291850 0.371163390 0.302553460 H12 H -0.062365660 0.614258680 -0.034864840 H13 H 0.672926740 1.072431180 0.467705900 H14 H 1.079590790 0.829339330 0.805103800 #END data_TH5_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 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.1879 _cell_length_b 15.4662 _cell_length_c 23.7653 _cell_angle_alpha 90.0 _cell_angle_beta 102.5956 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.250654070 0.520645910 0.126482940 C2 C 0.032943250 0.589699890 0.051151390 C3 C 0.316267360 0.420685800 0.066694740 C4 C 0.340593580 0.408226120 0.015811920 C5 C 0.159741560 0.603548830 0.060024520 C6 C 0.328895700 0.472022580 -0.027121010 C7 C 0.044640390 0.525906200 0.094085290 C8 C 0.292857540 0.548343990 -0.019216790 C9 C 0.284863130 0.607334340 0.147601660 C10 C 0.114436530 0.500926820 0.120068150 C11 C 0.229003620 0.638715300 0.047026260 C12 C 0.269025260 0.560113750 0.031132270 C13 C 0.351762420 0.709230960 0.214776560 C14 C 0.280745570 0.496202720 0.074143300 C15 C 0.323879960 0.625948060 0.202372790 C16 C 0.171459980 0.539638330 0.103035050 C17 C 0.091029390 0.628585230 0.034154340 C18 C 0.300466190 0.753609710 0.116465560 C19 C 0.273142060 0.671247520 0.104591870 C20 C 0.340060680 0.773029300 0.171845300 C21 C 0.408477330 0.881043440 0.239075440 C22 C 0.421293880 0.811155950 0.286105360 C23 C -0.085513590 0.508658930 0.086957500 C24 C -0.098327810 0.578537710 0.039920660 C25 C 0.390019340 0.384312400 -0.089264430 C26 C 0.402828820 0.314422870 -0.042234920 N1 N 0.376671550 0.333320090 0.006123180 N2 N 0.354010270 0.456901370 -0.077044290 N3 N 0.391454210 0.731403190 0.269256900 N4 N 0.368783750 0.854991050 0.186093040 N5 N -0.014712740 0.488963160 0.109645880 N6 N -0.037371550 0.612545350 0.026480880 O1 O 0.455111440 0.825389480 0.334303440 O2 O 0.431627920 0.953496020 0.248089600 O3 O -0.134148060 0.473693400 0.102767050 O4 O -0.157638110 0.601782520 0.016537520 O5 O 0.410134740 0.375941540 -0.133676220 O6 O 0.433609870 0.247820530 -0.047467190 H1 H 0.259748380 0.471040310 0.159866820 H2 H 0.325600290 0.370896630 0.099661840 H3 H 0.284076670 0.597322760 -0.052720510 H4 H 0.122907110 0.451477610 0.153261380 H5 H 0.219903670 0.688320780 0.013642300 H6 H 0.333246400 0.577029930 0.235915760 H7 H 0.081390090 0.677908030 0.000879390 H8 H 0.291714730 0.803465730 0.083541590 H9 H -0.007104760 0.442806970 0.140592920 H10 H -0.046656860 0.658519970 -0.004583470 H11 H 0.360780080 0.901735980 0.155535730 H12 H 0.400343290 0.686009020 0.300705660 H13 H 0.385506130 0.286661450 0.036736200 H14 H 0.345957840 0.502385210 -0.108435200 #END data_TH5_00403 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 47.7938 _cell_length_b 21.9426 _cell_length_c 11.768 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.802519740 0.739428350 0.889215900 C2 C 0.791952740 0.746944570 0.526173990 C3 C 0.767440990 0.672820070 1.004084550 C4 C 0.756021350 0.614933880 1.023504060 C5 C 0.806922980 0.697128070 0.697801500 C6 C 0.765253210 0.564852480 0.959756000 C7 C 0.782721830 0.797026680 0.589920070 C8 C 0.785913640 0.572605260 0.876519620 C9 C 0.833817530 0.727145520 0.903045620 C10 C 0.785644880 0.796997940 0.708397560 C11 C 0.819605260 0.646742290 0.771234850 C12 C 0.797071200 0.629895200 0.857901720 C13 C 0.880600430 0.742440720 0.972819540 C14 C 0.787823070 0.680066870 0.921766640 C15 C 0.852393990 0.759771010 0.969516250 C16 C 0.797674780 0.747300000 0.761663340 C17 C 0.804117350 0.696779680 0.580835290 C18 C 0.870868150 0.659561430 0.841945930 C19 C 0.843066460 0.676974930 0.839179120 C20 C 0.889832840 0.692362270 0.909065910 C21 C 0.938486300 0.705779850 0.978012790 C22 C 0.928372780 0.760639990 1.047848950 C23 C 0.766864370 0.850726620 0.415989990 C24 C 0.776974270 0.795860490 0.346158500 C25 C 0.732898650 0.495374380 1.061617770 C26 C 0.722783930 0.550237620 1.131445020 N1 N 0.735430000 0.605124490 1.105410040 N2 N 0.753312840 0.508110110 0.981920450 N3 N 0.900188470 0.773749140 1.038395310 N4 N 0.918073200 0.676740980 0.914891320 N5 N 0.770746740 0.845939880 0.532011340 N6 N 0.788630500 0.748926650 0.408525700 O1 O 0.944068400 0.790021060 1.106661680 O2 O 0.962606450 0.689450000 0.978660240 O3 O 0.756290340 0.894771370 0.372003700 O4 O 0.774819950 0.794191400 0.243995440 O5 O 0.723564850 0.444821790 1.075824100 O6 O 0.705021140 0.545394830 1.203819000 H1 H 0.795341480 0.778371230 0.938782190 H2 H 0.760148800 0.711288390 1.053903330 H3 H 0.792913070 0.533537300 0.827639360 H4 H 0.778429280 0.835995570 0.756953580 H5 H 0.826783030 0.607801820 0.721660820 H6 H 0.845462420 0.798607900 1.019190060 H7 H 0.811195340 0.658241030 0.530696770 H8 H 0.878230400 0.620866350 0.792913570 H9 H 0.763982920 0.882436500 0.576908250 H10 H 0.795196750 0.713088740 0.361357680 H11 H 0.925050070 0.640677500 0.869319950 H12 H 0.893831830 0.810016940 1.084890010 H13 H 0.728549500 0.640860070 1.152107250 H14 H 0.759767640 0.471513290 0.936558720 #END data_TH5_00404 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 21.2146 _cell_length_b 13.4413 _cell_length_c 10.9236 _cell_angle_alpha 90.0 _cell_angle_beta 120.5703 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.195295040 0.422723400 0.715292990 C2 C 0.139469550 0.711122020 0.803981870 C3 C 0.176650320 0.393759220 0.463360030 C4 C 0.194381800 0.422100130 0.361042290 C5 C 0.219101950 0.599516140 0.773548370 C6 C 0.243743330 0.500219770 0.389408390 C7 C 0.090109310 0.633002990 0.775621240 C8 C 0.275423140 0.550082050 0.520119750 C9 C 0.270923670 0.403015460 0.844781450 C10 C 0.105532110 0.537590520 0.746062890 C11 C 0.286648820 0.567301630 0.767791370 C12 C 0.257616680 0.521633670 0.620502820 C13 C 0.364370200 0.312780960 1.045468750 C14 C 0.208167040 0.443371470 0.592086520 C15 C 0.292567450 0.319215680 0.930087400 C16 C 0.169651750 0.521256260 0.745133010 C17 C 0.204307160 0.693913570 0.802818270 C18 C 0.391339410 0.475538580 0.986859870 C19 C 0.320374070 0.481277770 0.873202760 C20 C 0.413730450 0.390902810 1.073841640 C21 C 0.512364160 0.301543750 1.282020310 C22 C 0.458291340 0.215966170 1.250942040 C23 C 0.005722900 0.744383620 0.805695540 C24 C 0.059792620 0.829963310 0.836751040 C25 C 0.231826860 0.481969440 0.152563660 C26 C 0.177748680 0.396397550 0.121485500 N1 N 0.164175620 0.374591590 0.229606610 N2 N 0.259794450 0.525920920 0.284553720 N3 N 0.388994260 0.230005320 1.134764710 N4 N 0.484611620 0.381340990 1.189730320 N5 N 0.026289480 0.653496510 0.777904370 N6 N 0.121909740 0.804821450 0.832855060 O1 O 0.475521640 0.141882540 1.323402680 O2 O 0.574646340 0.298747790 1.380356740 O3 O -0.050667530 0.756261540 0.805753450 O4 O 0.048445040 0.913142490 0.862664710 O5 O 0.248444910 0.508559260 0.067138740 O6 O 0.149306390 0.351700920 0.010162520 H1 H 0.156912370 0.361980920 0.693238730 H2 H 0.138377460 0.333186030 0.440339920 H3 H 0.313569290 0.610457890 0.541012210 H4 H 0.066953800 0.477632860 0.724244040 H5 H 0.325028210 0.628048910 0.789848090 H6 H 0.254787150 0.258325000 0.909047450 H7 H 0.242152350 0.754900320 0.824919360 H8 H 0.429979210 0.535598600 1.009748430 H9 H -0.009880360 0.597821800 0.757632050 H10 H 0.157027320 0.861973050 0.853532200 H11 H 0.520876620 0.437154640 1.211545520 H12 H 0.353966960 0.172995710 1.115611960 H13 H 0.128429910 0.318047540 0.207582510 H14 H 0.295346140 0.582194220 0.303502380 #END data_TH5_00405 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.8406 _cell_length_b 10.3904 _cell_length_c 34.5453 _cell_angle_alpha 90.0 _cell_angle_beta 138.0878 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.492294390 0.178213760 0.175490900 C2 C 0.008093940 0.203018180 0.009590310 C3 C 0.672030970 0.033969050 0.182750730 C4 C 0.734956490 0.008886330 0.163492410 C5 C 0.278426990 0.258279740 0.076194000 C6 C 0.695965570 0.087690620 0.121224980 C7 C 0.047082290 0.124217960 0.051857620 C8 C 0.594004880 0.191657290 0.098170480 C9 C 0.538262750 0.318877600 0.194349250 C10 C 0.202926980 0.112600810 0.106616820 C11 C 0.420131040 0.324058230 0.097265380 C12 C 0.532424290 0.215723610 0.117420750 C13 C 0.644999300 0.502113980 0.257171880 C14 C 0.571488220 0.136778410 0.159765430 C15 C 0.610679060 0.370311430 0.246630750 C16 C 0.317486690 0.179334710 0.118537340 C17 C 0.124906920 0.270289450 0.022036380 C18 C 0.532642850 0.528004800 0.162050860 C19 C 0.499196410 0.397826060 0.152004710 C20 C 0.605999220 0.580920440 0.214903390 C21 C 0.714210330 0.773478920 0.277682960 C22 C 0.756928150 0.687150620 0.323985470 C23 C -0.229752620 0.063589560 -0.014814040 C24 C -0.272461910 0.149903980 -0.061118680 C25 C 0.862603520 -0.040473260 0.123075910 C26 C 0.905306660 -0.126806470 0.169374920 N1 N 0.836806660 -0.093470630 0.185217940 N2 N 0.761274400 0.059181970 0.103339540 N3 N 0.717862450 0.558832870 0.309116280 N4 N 0.642307810 0.711493620 0.227234810 N5 N -0.072881060 0.059076890 0.037590250 N6 N -0.148408500 0.211732110 -0.044285430 O1 O 0.820167690 0.729150240 0.370028030 O2 O 0.741886150 0.887394330 0.285154560 O3 O -0.327040710 0.004165630 -0.023885420 O4 O -0.405329290 0.162378580 -0.108769920 O5 O 0.914355450 -0.059005190 0.105374530 O6 O 0.992623620 -0.217273780 0.190242680 H1 H 0.522608830 0.116938520 0.208356240 H2 H 0.702970540 -0.027620250 0.215488860 H3 H 0.564572690 0.252068890 0.065467540 H4 H 0.231863330 0.051342760 0.139028790 H5 H 0.389804390 0.385331810 0.064397200 H6 H 0.641360930 0.310149760 0.279640630 H7 H 0.093478490 0.331039970 -0.010989620 H8 H 0.502941670 0.589853040 0.129619310 H9 H -0.046515910 0.001811830 0.067672950 H10 H -0.178350200 0.268268530 -0.075249360 H11 H 0.614859260 0.769615630 0.197129140 H12 H 0.746722680 0.503139760 0.340054660 H13 H 0.866028280 -0.151237640 0.215759080 H14 H 0.734198490 0.115237030 0.072840420 #END data_TH5_00406 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.677 _cell_length_b 16.2058 _cell_length_c 13.0882 _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 0.724112360 0.143926320 0.227363890 C2 C 0.817368440 0.396128730 0.146044600 C3 C 0.591958010 0.115599190 0.415290910 C4 C 0.489277280 0.129833000 0.487970510 C5 C 0.689556810 0.283149570 0.172188610 C6 C 0.412627810 0.181057510 0.460009100 C7 C 0.894019360 0.344904580 0.174001890 C8 C 0.438580120 0.218103690 0.359340400 C9 C 0.691487460 0.112762430 0.130181580 C10 C 0.867973420 0.262274010 0.201194190 C11 C 0.582256900 0.238729240 0.175614650 C12 C 0.540112580 0.203727290 0.288093690 C13 C 0.691282820 0.022435490 -0.015603980 C14 C 0.616899760 0.152408840 0.316104880 C15 C 0.729713370 0.042365910 0.071890820 C16 C 0.766345080 0.231833200 0.200198990 C17 C 0.714588960 0.364777920 0.145246750 C18 C 0.576345390 0.144871210 0.015930960 C19 C 0.614702350 0.164080960 0.102166640 C20 C 0.614639520 0.073662380 -0.043570480 C21 C 0.610831860 -0.017050790 -0.195141940 C22 C 0.694794300 -0.073166060 -0.164508140 C23 C 1.029362490 0.458959580 0.148338500 C24 C 0.945389500 0.515076520 0.117721440 C25 C 0.277502690 0.160204010 0.635867740 C26 C 0.361472780 0.104094770 0.666501340 N1 N 0.459983770 0.094272200 0.588958560 N2 N 0.311503760 0.193502040 0.534794890 N3 N 0.727126540 -0.047772710 -0.077021350 N4 N 0.578660020 0.051463390 -0.131198990 N5 N 0.995246200 0.378689770 0.173722790 N6 N 0.846767140 0.477915830 0.119556700 O1 O 0.729710800 -0.135006220 -0.213786590 O2 O 0.575784110 -0.032148600 -0.269929730 O3 O 1.118721810 0.483684860 0.149931850 O4 O 0.964783170 0.586556770 0.093819720 O5 O 0.188250760 0.173975890 0.696283240 O6 O 0.342183770 0.071126720 0.752442810 H1 H 0.783715080 0.104096760 0.249104070 H2 H 0.650704340 0.075839780 0.437725890 H3 H 0.378658440 0.257653970 0.338488190 H4 H 0.927897030 0.223142240 0.222719300 H5 H 0.522660210 0.278563660 0.153872510 H6 H 0.789043160 0.002294590 0.092868930 H7 H 0.655843080 0.404951200 0.123479340 H8 H 0.517015680 0.184111260 -0.006390000 H9 H 1.051445740 0.342445790 0.193733920 H10 H 0.792257880 0.515654540 0.099198000 H11 H 0.523308330 0.087854790 -0.152357740 H12 H 0.782478600 -0.085360970 -0.057796680 H13 H 0.514495550 0.057141540 0.610295650 H14 H 0.255307860 0.230345070 0.515745170 #END data_TH5_00407 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.4358 _cell_length_b 29.322 _cell_length_c 12.1054 _cell_angle_alpha 90.0 _cell_angle_beta 113.6537 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.302907710 0.929185700 0.242717360 C2 C 0.561727410 0.816326080 0.380718470 C3 C 0.134265860 0.923623600 0.021474570 C4 C 0.030692990 0.899944620 -0.063351710 C5 C 0.356569050 0.852089140 0.324516290 C6 C -0.015860080 0.860583880 -0.029060500 C7 C 0.608282490 0.855686820 0.346431970 C8 C 0.041113380 0.844860220 0.090091530 C9 C 0.256299490 0.938048310 0.342772130 C10 C 0.528157850 0.893439040 0.300912110 C11 C 0.216752810 0.856339830 0.306181550 C12 C 0.143298760 0.868435710 0.173233700 C13 C 0.210417820 0.981692710 0.488885050 C14 C 0.189934300 0.907868140 0.138881070 C15 C 0.256829910 0.979368220 0.398059490 C16 C 0.403207070 0.891520700 0.290164970 C17 C 0.434997930 0.814674870 0.369525130 C18 C 0.163688940 0.900605990 0.466687590 C19 C 0.209666390 0.898616140 0.377129040 C20 C 0.163873050 0.942331740 0.523182690 C21 C 0.114387780 0.985477620 0.675385570 C22 C 0.165379870 1.028595550 0.637816990 C23 C 0.821944000 0.820668660 0.402784910 C24 C 0.770940750 0.777548330 0.440334570 C25 C -0.182156680 0.850566660 -0.235921820 C26 C -0.131152860 0.893682830 -0.273488670 N1 N -0.028877870 0.914352130 -0.182833250 N2 N -0.119056510 0.838104600 -0.116407850 N3 N 0.208791200 1.022468230 0.547500220 N4 N 0.118631500 0.946219650 0.613942990 N5 N 0.734966740 0.855826880 0.359116210 N6 N 0.644786920 0.779581400 0.425543730 O1 O 0.167109540 1.065147650 0.684343570 O2 O 0.073614810 0.986109450 0.753195410 O3 O 0.930500510 0.823397910 0.411101760 O4 O 0.836999980 0.744350870 0.479920930 O5 O -0.271128800 0.829237960 -0.306372570 O6 O -0.177623400 0.908273190 -0.375240760 H1 H 0.339109270 0.959791260 0.216055870 H2 H 0.169567470 0.954057490 -0.006000450 H3 H 0.004344510 0.814353970 0.115703930 H4 H 0.565140510 0.923743200 0.274625660 H5 H 0.180560690 0.825732790 0.332846450 H6 H 0.292649730 1.010039060 0.372181870 H7 H 0.399906080 0.784040920 0.396331100 H8 H 0.127449020 0.870337140 0.493911340 H9 H 0.769944720 0.884014610 0.334733920 H10 H 0.612522630 0.750920370 0.450671400 H11 H 0.084710250 0.918085770 0.639674850 H12 H 0.242107890 1.051180910 0.523707220 H13 H 0.003696710 0.942719510 -0.208941120 H14 H -0.153727430 0.809627730 -0.092988390 #END data_TH5_00408 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.4056 _cell_length_b 12.1501 _cell_length_c 36.3868 _cell_angle_alpha 90.0 _cell_angle_beta 140.2517 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.141715160 0.755376450 0.673128580 C2 C -0.002356080 1.062335990 0.584375240 C3 C 0.054453360 0.620144670 0.678381980 C4 C -0.028228000 0.556039760 0.648568320 C5 C 0.017975710 0.866950680 0.586142970 C6 C -0.106603770 0.554083450 0.588326860 C7 C 0.076021030 1.064294020 0.644616090 C8 C -0.102381380 0.616232480 0.557836180 C9 C 0.170836820 0.713487010 0.648231970 C10 C 0.125538170 0.966754670 0.675688140 C11 C -0.003336210 0.751757420 0.561638640 C12 C -0.020502730 0.679278540 0.587601060 C13 C 0.277353280 0.643365410 0.649327980 C14 C 0.058015540 0.681236610 0.647951430 C15 C 0.262835210 0.679699640 0.678899530 C16 C 0.096493000 0.868911520 0.646492710 C17 C -0.031300290 0.962837120 0.555140660 C18 C 0.106007110 0.675795880 0.558355100 C19 C 0.092320390 0.711530770 0.587881470 C20 C 0.198979920 0.641416070 0.589086790 C21 C 0.305102460 0.569034030 0.587397230 C22 C 0.390957870 0.571173220 0.653388870 C23 C 0.058745520 1.265790110 0.645613400 C24 C -0.027120530 1.263643600 0.579620970 C25 C -0.199182130 0.424967640 0.586143220 C26 C -0.113327620 0.427117730 0.652135390 N1 N -0.035565340 0.492957960 0.677138640 N2 N -0.187390740 0.489169420 0.560442890 N3 N 0.368571130 0.608428970 0.678143650 N4 N 0.216750710 0.604656870 0.561447260 N5 N 0.102314020 1.165105710 0.671911190 N6 N -0.049507190 1.161314520 0.555216810 O1 O 0.472087050 0.542219020 0.681367310 O2 O 0.314700970 0.538279370 0.560397880 O3 O 0.085843920 1.349848070 0.672327940 O4 O -0.071567150 1.345910540 0.551355410 O5 O -0.271640400 0.370821370 0.558938240 O6 O -0.114261470 0.374771630 0.679910890 H1 H 0.202658560 0.756900430 0.719970600 H2 H 0.114729170 0.621080060 0.725018310 H3 H -0.163450400 0.614142980 0.511206020 H4 H 0.186114750 0.969169990 0.722312950 H5 H -0.064280040 0.750242300 0.514796540 H6 H 0.323995560 0.680885880 0.725538180 H7 H -0.092064280 0.962222740 0.508498990 H8 H 0.045828330 0.673965770 0.511727030 H9 H 0.158780840 1.167813280 0.715401260 H10 H -0.106243020 1.161191640 0.511702650 H11 H 0.160860220 0.602779210 0.517952700 H12 H 0.425875170 0.609379810 0.721653400 H13 H 0.020454710 0.493553970 0.720645140 H14 H -0.244561610 0.486929000 0.516945110 #END data_TH5_00409 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 21.2222 _cell_length_b 15.2841 _cell_length_c 12.218 _cell_angle_alpha 90.0 _cell_angle_beta 51.1759 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.688410750 0.989513350 0.989189100 C2 C 0.818712270 0.758196480 0.750656460 C3 C 0.735800490 1.069156610 1.114618470 C4 C 0.798284400 1.112369230 1.102085380 C5 C 0.804376140 0.914322010 0.781757870 C6 C 0.873675280 1.123721950 0.969451070 C7 C 0.743320920 0.746843070 0.883287170 C8 C 0.886661800 1.091871630 0.849212030 C9 C 0.683247340 1.042125720 0.888639880 C10 C 0.698322090 0.819878660 0.965419320 C11 C 0.827938000 1.010522850 0.743719910 C12 C 0.824662940 1.049296640 0.862530870 C13 C 0.619823950 1.123767290 0.812913560 C14 C 0.749135280 1.037924990 0.995404680 C15 C 0.614105100 1.076924830 0.917423650 C16 C 0.728849360 0.902948270 0.914629810 C17 C 0.849186350 0.842597710 0.700011720 C18 C 0.764961920 1.099634350 0.652014020 C19 C 0.758774000 1.053496490 0.755763570 C20 C 0.695213340 1.135115120 0.680276390 C21 C 0.633368640 1.219807940 0.596018250 C22 C 0.550782380 1.207374180 0.741315000 C23 C 0.754561750 0.585380190 0.857422530 C24 C 0.837154570 0.597817260 0.712134190 C25 C 0.927872990 1.200965490 1.073212540 C26 C 0.845287090 1.188522760 1.218509500 N1 N 0.788054870 1.145096750 1.218838650 N2 N 0.934097730 1.167087360 0.961908880 N3 N 0.552037560 1.160185210 0.836409220 N4 N 0.698077940 1.182164670 0.579469240 N5 N 0.715359960 0.661705700 0.929471070 N6 N 0.861399670 0.683698780 0.672542770 O1 O 0.489357570 1.236939620 0.769658500 O2 O 0.640749040 1.259745070 0.503322500 O3 O 0.726279440 0.513753440 0.904643080 O4 O 0.877687060 0.536552290 0.638318460 O5 O 0.983176070 1.237797980 1.058148890 O6 O 0.831787300 1.214980830 1.324499720 H1 H 0.629788610 0.980683790 1.092320500 H2 H 0.677665100 1.060713500 1.217782500 H3 H 0.945248970 1.101001230 0.747031510 H4 H 0.640028290 0.810370490 1.067948690 H5 H 0.886560490 1.019345450 0.640586640 H6 H 0.555453070 1.068516160 1.019751420 H7 H 0.907612580 0.850667080 0.597193890 H8 H 0.823029290 1.108793330 0.548989540 H9 H 0.661010760 0.652474150 1.025039250 H10 H 0.915938900 0.690865350 0.576560780 H11 H 0.752098840 1.190904160 0.483188340 H12 H 0.497174710 1.152525910 0.931686510 H13 H 0.733942010 1.137380210 1.315328070 H14 H 0.988866390 1.175776680 0.866838820 #END data_TH5_00410 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 38.8486 _cell_length_b 7.4627 _cell_length_c 35.7627 _cell_angle_alpha 90.0 _cell_angle_beta 31.7884 _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 0.004954300 0.170330000 0.864213270 C2 C -0.142065990 0.463103020 0.939287510 C3 C 0.124869610 0.284464890 0.748941590 C4 C 0.169158590 0.424692060 0.714099360 C5 C -0.068877640 0.424609740 0.923723640 C6 C 0.147430260 0.587106230 0.749433520 C7 C -0.120339990 0.300687530 0.903956020 C8 C 0.081390130 0.609464870 0.819645910 C9 C -0.025469430 0.148230320 0.931068400 C10 C -0.072549870 0.199910200 0.878405270 C11 C -0.035259390 0.470912820 0.929607200 C12 C 0.038008020 0.470377410 0.853636380 C13 C -0.061721000 -0.007153720 1.019699230 C14 C 0.059775860 0.307668390 0.818238790 C15 C -0.032574780 -0.010018540 0.957337950 C16 C -0.047111110 0.261902740 0.888326730 C17 C -0.116026720 0.524916670 0.949108250 C18 C -0.076060470 0.314971170 1.028047490 C19 C -0.047239400 0.310936920 0.966468280 C20 C -0.083453530 0.155257090 1.055036390 C21 C -0.121830420 0.002697300 1.148042920 C22 C -0.098025490 -0.175217700 1.109333950 C23 C -0.194775230 0.332744680 0.918359370 C24 C -0.218571220 0.510675190 0.957058420 C25 C 0.259159190 0.715351580 0.643735210 C26 C 0.282960660 0.537437860 0.605026160 N1 N 0.235272130 0.408352110 0.644281000 N2 N 0.193181660 0.722971640 0.712727220 N3 N -0.070061640 -0.162772380 1.048438430 N4 N -0.112163090 0.151841270 1.116893270 N5 N -0.147588890 0.244341620 0.895374180 N6 N -0.189679240 0.558953910 0.963821460 O1 O -0.103530490 -0.315525850 1.130919510 O2 O -0.147156800 0.010615960 1.201869920 O3 O -0.216031990 0.275052240 0.908890250 O4 O -0.259647040 0.601232320 0.979822750 O5 O 0.295803420 0.839236200 0.615512850 O6 O 0.339433560 0.513102300 0.544551400 H1 H 0.021847990 0.044040600 0.836739540 H2 H 0.142193550 0.159275140 0.721110510 H3 H 0.065073980 0.735730400 0.846517780 H4 H -0.056067160 0.074363340 0.851124390 H5 H -0.052156710 0.597203250 0.957082130 H6 H -0.015918210 -0.136458500 0.930390980 H7 H -0.133184680 0.650818830 0.976533560 H8 H -0.093051530 0.439978930 1.055810720 H9 H -0.132386310 0.127307110 0.869966070 H10 H -0.205850830 0.676498310 0.989436730 H11 H -0.128094210 0.268093810 1.142996910 H12 H -0.054612450 -0.281087360 1.023510410 H13 H 0.251686140 0.291852210 0.618071010 H14 H 0.178216540 0.841033740 0.737550980 #END data_TH5_00411 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 17.068 _cell_length_b 18.9432 _cell_length_c 18.2169 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.889840570 0.938550910 0.336273970 C2 C 0.668547360 0.960761880 0.447315530 C3 C 0.890557130 0.871028890 0.211843370 C4 C 0.862844680 0.866825520 0.139570380 C5 C 0.761016750 0.992611800 0.353333440 C6 C 0.810496100 0.917790250 0.112976650 C7 C 0.720896030 0.909799230 0.473911150 C8 C 0.785803450 0.973010210 0.158628670 C9 C 0.923520090 1.013292490 0.338452250 C10 C 0.793747990 0.900325280 0.439845350 C11 C 0.792957510 1.032872180 0.287057340 C12 C 0.813440640 0.976758630 0.229887820 C13 C 1.018962100 1.104069320 0.361448770 C14 C 0.865885100 0.925702580 0.256529130 C15 C 0.997014230 1.032810400 0.363149900 C16 C 0.813459430 0.941555890 0.379975890 C17 C 0.688994050 1.002307290 0.386626190 C18 C 0.892261360 1.134793690 0.309943100 C19 C 0.871076040 1.064350100 0.311813020 C20 C 0.966612220 1.155034860 0.334860060 C21 C 1.062543490 1.250988340 0.357311570 C22 C 1.119889500 1.195158070 0.386440820 C23 C 0.628037050 0.874594400 0.572041460 C24 C 0.570687300 0.930418290 0.542902450 C25 C 0.804893820 0.859474090 -0.008819570 C26 C 0.862234860 0.803641020 0.020314840 N1 N 0.885836550 0.812815320 0.092249170 N2 N 0.784429230 0.911539890 0.040733530 N3 N 1.092312140 1.126575470 0.385676990 N4 N 0.990901210 1.225303680 0.334173240 N5 N 0.698123250 0.869659100 0.534410830 N6 N 0.596719730 0.968384720 0.482895730 O1 O 1.184419770 1.210519280 0.408372390 O2 O 1.079303420 1.312860190 0.354963200 O3 O 0.612556470 0.837814210 0.624180370 O4 O 0.507423380 0.940140580 0.570758980 O5 O 0.779708430 0.857637180 -0.070716710 O6 O 0.884816180 0.755283390 -0.017306960 H1 H 0.930544580 0.898922480 0.356954390 H2 H 0.931068640 0.831306900 0.231890780 H3 H 0.745265080 1.012189950 0.137503970 H4 H 0.833844420 0.860726200 0.460864710 H5 H 0.752249610 1.072499590 0.266381470 H6 H 1.037978420 0.993775130 0.383838500 H7 H 0.648045240 1.041613800 0.366473270 H8 H 0.852175760 1.174664360 0.289467510 H9 H 0.735315440 0.832648890 0.554240260 H10 H 0.558304210 1.004974920 0.464309750 H11 H 0.953732050 1.262708720 0.315121910 H12 H 1.130746390 1.090373520 0.405035320 H13 H 0.923609900 0.775615500 0.110681740 H14 H 0.746604660 0.947950640 0.020754220 #END data_TH5_00412 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 19.2402 _cell_length_b 19.2402 _cell_length_c 27.7233 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.436956600 -0.341583310 0.350161460 C2 C 0.288590630 -0.262767530 0.452736020 C3 C 0.527176780 -0.432099690 0.380940290 C4 C 0.539174180 -0.497290020 0.401879170 C5 C 0.331634140 -0.351099580 0.399090510 C6 C 0.483008840 -0.540194970 0.414158230 C7 C 0.344753820 -0.219861520 0.440456080 C8 C 0.414787570 -0.517953610 0.405512660 C9 C 0.391770670 -0.360714640 0.306796400 C10 C 0.394596680 -0.242906350 0.407255010 C11 C 0.333009960 -0.420987500 0.372886830 C12 C 0.403413360 -0.453535380 0.384835330 C13 C 0.355244630 -0.362312040 0.223822680 C14 C 0.459680270 -0.410553480 0.372533180 C15 C 0.401749330 -0.340052840 0.259521050 C16 C 0.387899820 -0.308116820 0.386789170 C17 C 0.282208090 -0.328764500 0.431827570 C18 C 0.289356620 -0.425900230 0.284091780 C19 C 0.335502090 -0.403695130 0.319097670 C20 C 0.299076620 -0.405212800 0.236101820 C21 C 0.258802910 -0.408873810 0.151149480 C22 C 0.320331130 -0.361875800 0.137698490 C23 C 0.303005370 -0.126795820 0.495170260 C24 C 0.241483380 -0.173800810 0.508626050 C25 C 0.562320370 -0.631600270 0.444995500 C26 C 0.623847130 -0.584597080 0.431547760 N1 N 0.606159680 -0.521508530 0.411128410 N2 N 0.497360180 -0.604620950 0.434915510 N3 N 0.362915120 -0.343006820 0.175641880 N4 N 0.254107660 -0.426109920 0.199428870 N5 N 0.349037240 -0.154615510 0.462135580 N6 N 0.240238440 -0.237727520 0.485920260 O1 O 0.330436080 -0.342962480 0.096775010 O2 O 0.217655550 -0.429124830 0.121430910 O3 O 0.310283100 -0.069629490 0.512394720 O4 O 0.197510250 -0.155799300 0.537065240 O5 O 0.570545330 -0.688068960 0.463101130 O6 O 0.683332130 -0.601902640 0.438454140 H1 H 0.480628070 -0.308220090 0.340613800 H2 H 0.571020850 -0.399286720 0.371568590 H3 H 0.371676180 -0.551565450 0.415154020 H4 H 0.437876070 -0.209286410 0.397997430 H5 H 0.289336290 -0.454346560 0.382436610 H6 H 0.445061660 -0.306850070 0.249633600 H7 H 0.238531070 -0.361570420 0.441579310 H8 H 0.245707880 -0.459116460 0.293215400 H9 H 0.389307860 -0.123046050 0.453621140 H10 H 0.199397280 -0.268128700 0.495143930 H11 H 0.213306940 -0.457103140 0.207745520 H12 H 0.403231190 -0.312032770 0.166225330 H13 H 0.647245310 -0.491095780 0.402462550 H14 H 0.457329250 -0.636178200 0.443978850 #END data_TH5_00413 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.3714 _cell_length_b 16.4192 _cell_length_c 29.3791 _cell_angle_alpha 90.0 _cell_angle_beta 149.5991 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.322035520 0.121411640 0.250267580 C2 C -0.279933130 0.106665830 0.101998550 C3 C 0.667877200 0.120313260 0.425038020 C4 C 0.795016110 0.078870220 0.502906000 C5 C 0.042414450 0.047179270 0.189410840 C6 C 0.731266620 0.002434510 0.496102870 C7 C -0.216189670 0.183100570 0.108798390 C8 C 0.540308870 -0.032636830 0.411424790 C9 C 0.299010460 0.057891920 0.204183550 C10 C -0.021712810 0.191399760 0.156283530 C11 C 0.204050370 -0.020048930 0.237675970 C12 C 0.415780460 0.008685200 0.334916190 C13 C 0.305797940 0.004739420 0.130364720 C14 C 0.479647420 0.085258330 0.341731750 C15 C 0.334258290 0.069762900 0.170990930 C16 C 0.106276080 0.123752460 0.196224970 C17 C -0.149272000 0.038446540 0.142674620 C18 C 0.206671380 -0.083184660 0.157368070 C19 C 0.235137920 -0.018681540 0.197364840 C20 C 0.242034270 -0.071694680 0.123555610 C21 C 0.246070530 -0.130061970 0.047156780 C22 C 0.315913420 -0.046330890 0.054612990 C23 C -0.545500050 0.247992460 0.018996260 C24 C -0.615320460 0.164261450 0.011554170 C25 C 1.053326360 -0.007716290 0.661918170 C26 C 1.123152650 0.076019100 0.669370230 N1 N 0.986141990 0.111458870 0.588499280 N2 N 0.862649910 -0.036606700 0.575321200 N3 N 0.339175950 0.013414830 0.095817730 N4 N 0.215648070 -0.134648750 0.082624430 N5 N -0.351158120 0.249293870 0.067290410 N6 N -0.474646740 0.101228480 0.054111390 O1 O 0.347920890 -0.034046510 0.026302700 O2 O 0.219928300 -0.187537980 0.012649250 O3 O -0.653660490 0.308158010 -0.015127550 O4 O -0.781636960 0.154670130 -0.028760180 O5 O 1.158447710 -0.045272480 0.727414100 O6 O 1.286437980 0.108229770 0.741074270 H1 H 0.371599660 0.180846440 0.255555270 H2 H 0.718681270 0.179452290 0.431046370 H3 H 0.492411290 -0.091834480 0.406901050 H4 H 0.026149850 0.250843190 0.161147240 H5 H 0.154471040 -0.079481190 0.232383790 H6 H 0.383649860 0.128686970 0.175922100 H7 H -0.200107240 -0.020449480 0.137004380 H8 H 0.157339550 -0.142597070 0.151756110 H9 H -0.307264460 0.304882640 0.071618920 H10 H -0.522806400 0.046425460 0.048625490 H11 H 0.169657660 -0.190197400 0.077221940 H12 H 0.385251530 0.068260280 0.100239540 H13 H 1.034251940 0.166619130 0.594479730 H14 H 0.818703790 -0.091843900 0.571477890 #END data_TH5_00414 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 21.9653 _cell_length_b 17.6134 _cell_length_c 12.17 _cell_angle_alpha 136.5913 _cell_angle_beta 134.8169 _cell_angle_gamma 45.9227 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.045458920 0.132160760 0.338476620 C2 C 0.152032970 -0.059377650 0.572359500 C3 C -0.061303800 0.356405200 0.455004650 C4 C -0.071419670 0.470888990 0.597649790 C5 C 0.151483150 0.078089430 0.573205540 C6 C 0.002674660 0.489375050 0.762502390 C7 C 0.077941560 -0.077867550 0.407505780 C8 C 0.086961120 0.393396280 0.784883260 C9 C 0.131349060 0.098276820 0.339043670 C10 C 0.040542710 -0.017812880 0.325342780 C11 C 0.182586880 0.166371860 0.643572010 C12 C 0.096349460 0.280696560 0.643399110 C13 C 0.224425440 0.026977860 0.220613330 C14 C 0.022121780 0.262177570 0.478247760 C15 C 0.140440400 0.053688080 0.197895860 C16 C 0.077256320 0.059568520 0.408055700 C17 C 0.188807820 0.019184930 0.655228550 C18 C 0.288708930 0.090665910 0.527763760 C19 C 0.205578980 0.116791900 0.504192740 C20 C 0.298522000 0.045455600 0.385461790 C21 C 0.397925770 -0.027158670 0.271108120 C22 C 0.316757230 -0.047404280 0.090522290 C23 C 0.075054150 -0.220452350 0.398900890 C24 C 0.156213950 -0.200188820 0.579501350 C25 C -0.090287450 0.705369050 0.893305940 C26 C -0.171457310 0.685116320 0.712719040 N1 N -0.154000010 0.568923150 0.581379400 N2 N -0.010470240 0.604733480 0.900722040 N3 N 0.237257910 -0.018141210 0.082744410 N4 N 0.380795280 0.017648750 0.402079590 N5 N 0.043539840 -0.156805300 0.329905320 N6 N 0.187069990 -0.120996120 0.649241710 O1 O 0.322533540 -0.086190800 -0.035170840 O2 O 0.471318270 -0.049058290 0.295869190 O3 O 0.041521530 -0.287415290 0.323355830 O4 O 0.190290290 -0.250258030 0.654428980 O5 O -0.096328680 0.802622120 1.019305350 O6 O -0.245127310 0.765493890 0.688268600 H1 H -0.012153840 0.117783400 0.210290820 H2 H -0.119090500 0.343056280 0.327939040 H3 H 0.143885990 0.408667630 0.913046840 H4 H -0.016811690 -0.032756290 0.197726840 H5 H 0.240200140 0.180742350 0.771757170 H6 H 0.083509660 0.039055900 0.069739000 H7 H 0.246168590 0.032860570 0.782837360 H8 H 0.346496390 0.104639780 0.654828380 H9 H -0.009957430 -0.171071140 0.210850310 H10 H 0.240576250 -0.108549660 0.768286420 H11 H 0.434918070 0.030524870 0.520338070 H12 H 0.184369020 -0.031965730 -0.037086990 H13 H -0.208130840 0.556953840 0.463130600 H14 H 0.042413280 0.619466960 1.020559880 #END data_TH5_00415 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 21.0091 _cell_length_b 17.6088 _cell_length_c 14.4935 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.443128680 0.812566070 0.528801010 C2 C 0.604939740 0.832127610 0.348094400 C3 C 0.340391450 0.886254360 0.483461310 C4 C 0.292061880 0.898029890 0.418388520 C5 C 0.502164920 0.781817670 0.388271290 C6 C 0.291278950 0.855829440 0.336383610 C7 C 0.605724250 0.874325820 0.430099830 C8 C 0.338825740 0.801811190 0.319364540 C9 C 0.438303550 0.727037920 0.545446070 C10 C 0.554293960 0.870100900 0.491441890 C11 C 0.441680600 0.734465120 0.377032890 C12 C 0.386350590 0.790552640 0.383957740 C13 C 0.430641980 0.611487430 0.633272140 C14 C 0.387134180 0.832828280 0.466111730 C15 C 0.434895380 0.690855520 0.629993720 C16 C 0.502950000 0.824093510 0.470423960 C17 C 0.552724850 0.785657160 0.327342360 C18 C 0.433335780 0.606409930 0.465901370 C19 C 0.437521560 0.684760500 0.463293140 C20 C 0.429863530 0.569286280 0.551268250 C21 C 0.421922350 0.448206790 0.637957770 C22 C 0.422777430 0.494436190 0.727789610 C23 C 0.711706150 0.928146530 0.392533930 C24 C 0.710844190 0.881924830 0.302694820 C25 C 0.193254600 0.921079240 0.283341240 C26 C 0.194115230 0.967312480 0.373171270 N1 N 0.243825820 0.951164480 0.432447440 N2 N 0.242309490 0.869417760 0.273592050 N3 N 0.427089940 0.572204600 0.716637180 N4 N 0.425584430 0.490454520 0.557783150 N5 N 0.658637270 0.919801460 0.447945110 N6 N 0.657120190 0.838052850 0.289093700 O1 O 0.419872660 0.464528070 0.802621560 O2 O 0.418293830 0.379785920 0.637949690 O3 O 0.755814490 0.968785000 0.412835380 O4 O 0.754230630 0.884061880 0.248143570 O5 O 0.152446130 0.929609390 0.225623260 O6 O 0.154027450 1.014366810 0.390289830 H1 H 0.443739210 0.845379750 0.592565800 H2 H 0.340558770 0.919220490 0.546723780 H3 H 0.337782340 0.769445310 0.255663690 H4 H 0.555373800 0.903000750 0.554736380 H5 H 0.441074870 0.701653220 0.313266660 H6 H 0.435462740 0.722992100 0.693878470 H7 H 0.552592530 0.753219990 0.263677290 H8 H 0.432698910 0.573209890 0.402825850 H9 H 0.659885110 0.950604280 0.506899920 H10 H 0.657232190 0.807914210 0.229607080 H11 H 0.424968340 0.459214060 0.499147950 H12 H 0.427606170 0.601913550 0.776437670 H13 H 0.243766480 0.982079360 0.491343510 H14 H 0.241114500 0.839378390 0.214056100 #END data_TH5_00416 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 19.0548 _cell_length_b 19.0548 _cell_length_c 19.0548 _cell_angle_alpha 111.5242 _cell_angle_beta 111.5242 _cell_angle_gamma 111.5242 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.966768280 0.410819300 0.279210880 C2 C 1.076745620 0.700204060 0.431427820 C3 C 0.860090320 0.313680820 0.099373130 C4 C 0.850250780 0.300449610 0.018086740 C5 C 1.074446760 0.571546550 0.339751830 C6 C 0.924786870 0.360319190 0.022919570 C7 C 1.002212420 0.640336300 0.426598350 C8 C 1.009239270 0.433484030 0.109043740 C9 C 1.051757970 0.411055110 0.324788140 C10 C 0.963710320 0.545468690 0.377950410 C11 C 1.104713820 0.521622020 0.288156050 C12 C 1.018352660 0.446045800 0.188928150 C13 C 1.142976230 0.368114600 0.399168830 C14 C 0.943682390 0.386066840 0.184086430 C15 C 1.059707210 0.359827240 0.359244510 C16 C 0.999777350 0.511570040 0.334911580 C17 C 1.112859450 0.665270070 0.387616480 C18 C 1.208859760 0.479634760 0.368925090 C19 C 1.126430450 0.471035450 0.329633090 C20 C 1.217514590 0.427988530 0.404007870 C21 C 1.315023720 0.386521170 0.480893290 C22 C 1.233371240 0.320934350 0.475595350 C23 C 1.001107060 0.770155780 0.520888040 C24 C 1.082750890 0.835738290 0.526171480 C25 C 0.831959020 0.274885390 -0.147961550 C26 C 0.750305310 0.209305070 -0.153255110 N1 N 0.767519530 0.228601970 -0.069049360 N2 N 0.911905080 0.344578020 -0.059688020 N3 N 1.154651520 0.318077530 0.434927120 N4 N 1.299044730 0.434065180 0.444304190 N5 N 0.968498140 0.678091080 0.471208560 N6 N 1.112884020 0.794064100 0.480570890 O1 O 1.238154920 0.275314260 0.505044540 O2 O 1.387826680 0.395529550 0.514741160 O3 O 0.968117300 0.797622230 0.557725420 O4 O 1.117773390 0.917841260 0.567400740 O5 O 0.826166410 0.265763280 -0.216409190 O6 O 0.676480950 0.145551220 -0.226112430 H1 H 0.908812030 0.364268300 0.275455330 H2 H 0.801962110 0.266939350 0.094867760 H3 H 1.066506640 0.479435770 0.112020040 H4 H 0.906022030 0.499716820 0.374631550 H5 H 1.162670650 0.568178870 0.291916310 H6 H 1.002425910 0.313280280 0.355841000 H7 H 1.170570260 0.712208400 0.391781150 H8 H 1.266980680 0.525787030 0.373014630 H9 H 0.914693380 0.635710650 0.468331200 H10 H 1.166720890 0.838147230 0.484662020 H11 H 1.353474200 0.477013760 0.448287610 H12 H 1.101431310 0.274560870 0.431931930 H13 H 0.713070580 0.184808950 -0.073638790 H14 H 0.965108390 0.387245160 -0.057299480 #END data_TH5_00417 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 16.6561 _cell_length_b 19.1988 _cell_length_c 17.2235 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.568794910 0.502150400 0.296118550 C2 C 0.453134720 0.312587830 0.369066210 C3 C 0.687635320 0.491399280 0.198731170 C4 C 0.714287170 0.469513280 0.125524230 C5 C 0.477740440 0.403820470 0.276349010 C6 C 0.660554070 0.438030760 0.073634330 C7 C 0.506864960 0.344070850 0.420957220 C8 C 0.580113790 0.428399440 0.094897980 C9 C 0.498248970 0.549312760 0.274697880 C10 C 0.546192640 0.405845330 0.400202640 C11 C 0.469349690 0.443884600 0.200085800 C12 C 0.554313990 0.450151350 0.167265580 C13 C 0.416637090 0.652677180 0.275697440 C14 C 0.608143860 0.481692050 0.219248670 C15 C 0.484659720 0.616300190 0.301140060 C16 C 0.531569330 0.435359620 0.328332910 C17 C 0.438672100 0.342845610 0.296364760 C18 C 0.377133230 0.553301210 0.197314030 C19 C 0.444416760 0.517772700 0.222716330 C20 C 0.362900870 0.621193550 0.223812050 C21 C 0.276268530 0.726267120 0.222406930 C22 C 0.335132730 0.760755160 0.279247360 C23 C 0.484002870 0.251511380 0.518964320 C24 C 0.425148260 0.217018960 0.462116190 C25 C 0.767455310 0.423984720 -0.025394230 C26 C 0.826319270 0.458467580 0.031451690 N1 N 0.793759100 0.478045950 0.101947330 N2 N 0.689671620 0.417058950 0.001429850 N3 N 0.400116240 0.720290640 0.300544500 N4 N 0.296019520 0.659300910 0.200036930 N5 N 0.519436430 0.312163080 0.492651130 N6 N 0.415348500 0.251179580 0.392134270 O1 O 0.324937380 0.819127910 0.303369310 O2 O 0.217040900 0.755911970 0.199164110 O3 O 0.498012920 0.227044890 0.582094590 O4 O 0.390132550 0.163811510 0.477880670 O5 O 0.788139580 0.404422930 -0.088933620 O6 O 0.896047220 0.467628300 0.015275840 H1 H 0.610575040 0.526629650 0.336468320 H2 H 0.729718570 0.515716160 0.238467300 H3 H 0.539008420 0.403971390 0.054298680 H4 H 0.587674440 0.429794960 0.440798050 H5 H 0.427567990 0.419401570 0.159740420 H6 H 0.525881990 0.641147980 0.341309920 H7 H 0.396962390 0.318055230 0.256623740 H8 H 0.335159440 0.529404830 0.157154750 H9 H 0.558071090 0.334295990 0.530738090 H10 H 0.376386890 0.227840030 0.355273540 H11 H 0.256676090 0.637252220 0.162572690 H12 H 0.438377190 0.743709310 0.338024200 H13 H 0.833268110 0.500690250 0.138802220 H14 H 0.651574650 0.394241580 -0.036662010 #END data_TH5_00418 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 24.2673 _cell_length_b 24.2673 _cell_length_c 27.7997 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.157253250 0.170957750 0.385196660 C2 C -0.167258330 0.014964070 0.458437740 C3 C -0.156673280 0.169513310 0.291581580 C4 C -0.184025890 0.154967200 0.249045890 C5 C -0.207370530 0.090060090 0.414125310 C6 C -0.235610510 0.129080680 0.251148150 C7 C -0.115674390 0.040850860 0.456337240 C8 C -0.259895580 0.117711720 0.295788170 C9 C -0.200816880 0.205778730 0.410759570 C10 C -0.110056400 0.091685310 0.432939880 C11 C -0.252721570 0.123048630 0.389087840 C12 C -0.232614260 0.132205620 0.337593350 C13 C -0.237876790 0.284007550 0.452917040 C14 C -0.180936910 0.158139940 0.335487250 C15 C -0.193394670 0.257506600 0.430607340 C16 C -0.155693140 0.115993130 0.412019920 C17 C -0.213280790 0.039883950 0.437144150 C18 C -0.296615330 0.205705320 0.434819110 C19 C -0.252494470 0.179844790 0.412867370 C20 C -0.289460350 0.258119910 0.455022470 C21 C -0.330076110 0.337546290 0.498570310 C22 C -0.273568010 0.365904240 0.496265430 C23 C -0.071915490 -0.035339600 0.501924880 C24 C -0.128423430 -0.063700440 0.504222100 C25 C -0.241201120 0.124583790 0.162144810 C26 C -0.184690100 0.152937510 0.159842000 N1 N -0.161407710 0.165481140 0.203865420 N2 N -0.261333570 0.115334580 0.207937480 N3 N -0.232629620 0.336145350 0.473483000 N4 N -0.332554230 0.285996050 0.477563120 N5 N -0.071019450 0.014573770 0.478009450 N6 N -0.170945220 -0.035570050 0.482082130 O1 O -0.265783460 0.411022970 0.513247600 O2 O -0.369371110 0.359043800 0.517465040 O3 O -0.031325840 -0.055492390 0.519838220 O4 O -0.134910810 -0.107484480 0.524044040 O5 O -0.266026560 0.111411690 0.126312160 O6 O -0.162431510 0.163382890 0.122090890 H1 H -0.117142150 0.191085760 0.383563180 H2 H -0.116756160 0.189539310 0.289556320 H3 H -0.299841020 0.097657290 0.297017240 H4 H -0.069939620 0.111377580 0.431516580 H5 H -0.292830960 0.102917470 0.390723620 H6 H -0.153633680 0.277906730 0.429171590 H7 H -0.253028460 0.019499610 0.438976310 H8 H -0.336716850 0.186025200 0.436643610 H9 H -0.033504220 0.032771730 0.476787730 H10 H -0.207930630 -0.054761280 0.483890600 H11 H -0.370050560 0.267821620 0.479360920 H12 H -0.195623650 0.355356520 0.472245190 H13 H -0.124173220 0.184146110 0.201774440 H14 H -0.298603690 0.096618460 0.208881970 #END data_TH5_00419 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.3586 _cell_length_b 10.4711 _cell_length_c 34.1874 _cell_angle_alpha 90.0 _cell_angle_beta 143.9476 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.257009500 0.584988950 0.052603270 C2 C 0.239022660 0.908378650 0.125018250 C3 C 0.208160660 0.628006620 -0.035932510 C4 C 0.268314270 0.690684210 -0.052228300 C5 C 0.389754820 0.775983240 0.121344990 C6 C 0.423204140 0.770220520 -0.005547730 C7 C 0.084136050 0.828841290 0.078339950 C8 C 0.518098620 0.787165460 0.057476530 C9 C 0.431056830 0.514672940 0.116288500 C10 C 0.082539860 0.722236910 0.053100440 C11 C 0.543666080 0.732189010 0.138996070 C12 C 0.457788350 0.724948270 0.073147040 C13 C 0.616207030 0.336952810 0.191283970 C14 C 0.302620710 0.645266130 0.026382540 C15 C 0.445393620 0.386793310 0.130124610 C16 C 0.234586720 0.696303640 0.074581070 C17 C 0.392483640 0.881397090 0.146509160 C18 C 0.755328960 0.545948510 0.223537060 C19 C 0.586226280 0.594353610 0.163054830 C20 C 0.771094400 0.416489840 0.237966570 C21 C 0.969193470 0.237021960 0.317450680 C22 C 0.799519580 0.149893600 0.266312840 C23 C -0.078469800 0.961573950 0.079952740 C24 C 0.091198160 1.048712020 0.131083120 C25 C 0.395057520 0.820789140 -0.084400520 C26 C 0.225372800 0.733668090 -0.135539110 N1 N 0.178114550 0.676611120 -0.114316490 N2 N 0.478154850 0.830685570 -0.023890670 N3 N 0.638219790 0.208785250 0.207730510 N4 N 0.938258460 0.362861890 0.298162720 N5 N -0.065432620 0.859300390 0.058367380 N6 N 0.234609210 1.013368400 0.148793800 O1 O 0.807587230 0.037927380 0.276913290 O2 O 1.118623420 0.197638310 0.370649340 O3 O -0.213227590 0.981640960 0.060245850 O4 O 0.097786940 1.141384720 0.153968180 O5 O 0.451037270 0.876422640 -0.096583700 O6 O 0.139970630 0.716728080 -0.190330150 H1 H 0.136570610 0.523144470 0.016306550 H2 H 0.088104550 0.566642610 -0.072429470 H3 H 0.637838720 0.848945970 0.093249320 H4 H -0.038056200 0.661278820 0.016981550 H5 H 0.664098810 0.794038840 0.175293340 H6 H 0.326345370 0.324404370 0.094332190 H7 H 0.511692630 0.943575330 0.182662850 H8 H 0.876079770 0.606701170 0.260019920 H9 H -0.178275050 0.802736730 0.024686140 H10 H 0.345460650 1.071683260 0.182524880 H11 H 1.051336320 0.419118210 0.332369420 H12 H 0.527593720 0.150172740 0.174518220 H13 H 0.066018880 0.619491450 -0.148550840 H14 H 0.589773090 0.888425720 0.009296050 #END data_TH5_00420 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.3185 _cell_length_b 15.8373 _cell_length_c 21.7878 _cell_angle_alpha 90.0 _cell_angle_beta 64.3022 _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 0.364513770 0.520168720 0.817760900 C2 C 0.113282600 0.703224970 0.949761540 C3 C 0.437542610 0.538853540 0.687155170 C4 C 0.495947270 0.589913070 0.629554900 C5 C 0.312687990 0.658907890 0.872056790 C6 C 0.541435200 0.668966750 0.635738700 C7 C 0.067794680 0.624171290 0.943580150 C8 C 0.528562770 0.697044530 0.699529360 C9 C 0.459124780 0.514403900 0.845373020 C10 C 0.145551500 0.562220040 0.901300400 C11 C 0.448697660 0.666475010 0.829206130 C12 C 0.470793530 0.646251020 0.756115750 C13 C 0.587790260 0.447304530 0.888080210 C14 C 0.425225540 0.567053730 0.749920540 C15 C 0.500167110 0.441607270 0.863451840 C16 C 0.267117670 0.579711960 0.865862820 C17 C 0.236577210 0.720413140 0.913671210 C18 C 0.591180910 0.599795380 0.875833260 C19 C 0.504692250 0.593600650 0.851570550 C20 C 0.633272460 0.526357960 0.894268680 C21 C 0.768034770 0.460893540 0.938571710 C22 C 0.718207780 0.374294140 0.931794820 C23 C -0.139874390 0.666146280 1.023399620 C24 C -0.090045290 0.752750440 1.030166360 C25 C 0.616430280 0.696240230 0.511961170 C26 C 0.566591360 0.609642780 0.505188100 N1 N 0.510757920 0.564525740 0.565116940 N2 N 0.598872480 0.717664000 0.577095540 N3 N 0.632239540 0.375920160 0.907012090 N4 N 0.720341920 0.529059030 0.919002530 N5 N -0.055449100 0.609824400 0.980414590 N6 N 0.032668440 0.762959170 0.992393520 O1 O 0.752198590 0.309631570 0.947146480 O2 O 0.843551900 0.468376290 0.959557700 O3 O -0.245481560 0.648956610 1.053667690 O4 O -0.154140290 0.807716510 1.066065230 O5 O 0.667231410 0.742027930 0.463554560 O6 O 0.575858870 0.583286570 0.451139760 H1 H 0.329141300 0.458699010 0.812954340 H2 H 0.402658910 0.477761390 0.681813870 H3 H 0.564098730 0.758346140 0.703761840 H4 H 0.109419500 0.501229080 0.896871510 H5 H 0.484061370 0.727946480 0.834016580 H6 H 0.465550970 0.380101940 0.858857880 H7 H 0.270871990 0.781812930 0.918816900 H8 H 0.626979750 0.660682460 0.880821340 H9 H -0.089615870 0.553029230 0.976467380 H10 H 0.064198370 0.820341080 0.997369380 H11 H 0.754043200 0.585700550 0.923751390 H12 H 0.600241140 0.318388390 0.902831050 H13 H 0.478361940 0.507595240 0.559855300 H14 H 0.632185940 0.774903600 0.580762670 #END data_TH5_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 15.74 _cell_length_b 28.649 _cell_length_c 12.1902 _cell_angle_alpha 90.0 _cell_angle_beta 108.07 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.209402720 1.181302600 0.047206940 C2 C 0.347524140 1.092188300 0.330828360 C3 C 0.208907310 1.156500020 -0.158392700 C4 C 0.185796800 1.122819070 -0.246023910 C5 C 0.221937030 1.111243230 0.165784290 C6 C 0.143052080 1.081536760 -0.230616010 C7 C 0.390267770 1.133470900 0.315424020 C8 C 0.123375730 1.073891670 -0.127559700 C9 C 0.119774340 1.190067850 0.067840280 C10 C 0.348358250 1.163760980 0.224483690 C11 C 0.130295110 1.104900650 0.075724130 C12 C 0.146422210 1.107315700 -0.041514790 C13 C -0.002376080 1.234940100 0.091956360 C14 C 0.189242570 1.148673040 -0.056951510 C15 C 0.080591120 1.232957130 0.072088720 C16 C 0.264758670 1.152599930 0.150350170 C17 C 0.262823630 1.081151190 0.255310950 C18 C -0.004938470 1.150351100 0.102933210 C19 C 0.076953370 1.148711090 0.083280450 C20 C -0.045118260 1.193658380 0.107372360 C21 C -0.173031510 1.237978670 0.132938310 C22 C -0.126207740 1.283201090 0.116054880 C23 C 0.521713160 1.115766590 0.484843620 C24 C 0.474892150 1.070540350 0.501712430 C25 C 0.137524120 1.052948800 -0.424772970 C26 C 0.184355810 1.098170370 -0.441647890 N1 N 0.204092510 1.128961150 -0.349911890 N2 N 0.121291710 1.048991350 -0.320064590 N3 N -0.044779540 1.277244260 0.097055150 N4 N -0.127575870 1.197275330 0.126922680 N5 N 0.474485780 1.143052950 0.392595300 N6 N 0.391682480 1.063085170 0.422441830 O1 O -0.158677410 1.321153110 0.119280020 O2 O -0.244517360 1.238255150 0.150208640 O3 O 0.594645210 1.126485060 0.548084310 O4 O 0.508820790 1.043576850 0.578998010 O5 O 0.116598180 1.023114220 -0.498204100 O6 O 0.202455350 1.106009470 -0.529133450 H1 H 0.242640900 1.213402620 0.035229350 H2 H 0.241977950 1.188338710 -0.171191820 H3 H 0.090272760 1.041815430 -0.116502710 H4 H 0.382026440 1.195629620 0.213317080 H5 H 0.097062240 1.072799960 0.087709640 H6 H 0.113116150 1.265120490 0.060266030 H7 H 0.230312120 1.049106790 0.267999580 H8 H -0.038586980 1.118601200 0.114979610 H9 H 0.506181450 1.172739340 0.382566550 H10 H 0.361646970 1.033146560 0.434654830 H11 H -0.159253060 1.167762010 0.138209290 H12 H -0.014720100 1.307352950 0.086091170 H13 H 0.234949470 1.158598050 -0.362284790 H14 H 0.090404690 1.019008080 -0.310191210 #END data_TH5_00422 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 27.2459 _cell_length_b 11.0457 _cell_length_c 18.6116 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.930623280 0.253941250 0.565836540 C2 C 0.868417250 0.451282490 0.388358200 C3 C 0.942225510 0.369571580 0.686496280 C4 C 0.920414650 0.434037480 0.742932190 C5 C 0.861910520 0.344495160 0.500592300 C6 C 0.869584540 0.453677940 0.743243640 C7 C 0.919246640 0.431639100 0.388044840 C8 C 0.840512470 0.408876380 0.687118530 C9 C 0.901051570 0.136338640 0.566312400 C10 C 0.941431490 0.367955030 0.444481070 C11 C 0.836551120 0.290290630 0.566411960 C12 C 0.862338720 0.345350740 0.631627070 C13 C 0.887345090 -0.078791970 0.566883430 C14 C 0.913260590 0.325672680 0.631315830 C15 C 0.919674450 0.019864440 0.566441320 C16 C 0.912831950 0.324818650 0.500279410 C17 C 0.839717050 0.407261120 0.445107190 C18 C 0.817962220 0.059163250 0.567056470 C19 C 0.850129410 0.156013850 0.566621720 C20 C 0.836515150 -0.059152710 0.567189780 C21 C 0.820008150 -0.279981820 0.567801200 C22 C 0.875690170 -0.301495760 0.567462990 C23 C 0.928331130 0.540771230 0.272332790 C24 C 0.872649360 0.562299860 0.272679330 C25 C 0.874581980 0.566328820 0.858298960 C26 C 0.930264970 0.544821670 0.857954750 N1 N 0.947913840 0.480240290 0.799847720 N2 N 0.849449270 0.518288730 0.800450770 N3 N 0.904178560 -0.197991860 0.567031810 N4 N 0.805713250 -0.159947360 0.567622450 N5 N 0.946366790 0.477042220 0.330516140 N6 N 0.847903000 0.515084870 0.331119870 O1 O 0.893070220 -0.402029980 0.567565380 O2 O 0.790999320 -0.362591940 0.568198270 O3 O 0.954274540 0.577239240 0.224411220 O4 O 0.852203610 0.616716670 0.225051220 O5 O 0.854453310 0.621445710 0.905933710 O6 O 0.956528570 0.582030870 0.905298940 H1 H 0.970147310 0.238669280 0.565592400 H2 H 0.981606300 0.354863120 0.686770100 H3 H 0.801197930 0.424581560 0.687873190 H4 H 0.980809190 0.353244540 0.443722640 H5 H 0.797027320 0.305566530 0.566650820 H6 H 0.958959550 0.003671020 0.566206770 H7 H 0.800398790 0.422954870 0.444830830 H8 H 0.778551360 0.073376050 0.567295120 H9 H 0.983114980 0.463558890 0.329545600 H10 H 0.811240170 0.529979530 0.330605330 H11 H 0.768916660 -0.147191510 0.567851020 H12 H 0.940794010 -0.213599920 0.566808860 H13 H 0.984668530 0.466791440 0.800357080 H14 H 0.812791300 0.533194440 0.801415050 #END data_TH5_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 20.9904 _cell_length_b 12.0459 _cell_length_c 31.3083 _cell_angle_alpha 90.0 _cell_angle_beta 49.8072 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.224816610 0.498919900 0.439937610 C2 C 0.473830160 0.614001570 0.358368960 C3 C 0.124931160 0.633776180 0.443129850 C4 C 0.109053710 0.696634660 0.413229150 C5 C 0.368347140 0.541337100 0.357073470 C6 C 0.166379460 0.696536370 0.354619670 C7 C 0.416506400 0.614096540 0.416977860 C8 C 0.239643600 0.633582410 0.325849740 C9 C 0.239130890 0.383315740 0.414989520 C10 C 0.334598410 0.577507290 0.445687740 C11 C 0.330911310 0.498738160 0.331468010 C12 C 0.254825550 0.571784650 0.355688020 C13 C 0.222082160 0.185890770 0.414816010 C14 C 0.197395340 0.571881370 0.414403440 C15 C 0.202011310 0.285490120 0.444211600 C16 C 0.310919010 0.541434680 0.415788320 C17 C 0.449309200 0.577315030 0.328405920 C18 C 0.316728110 0.285289660 0.326932940 C19 C 0.296562670 0.383215920 0.356274000 C20 C 0.279411960 0.185790310 0.356206890 C21 C 0.264514560 -0.017710430 0.353284950 C22 C 0.201714480 -0.017600950 0.417488780 C23 C 0.522559100 0.688979190 0.421056350 C24 C 0.585353850 0.688884850 0.356851650 C25 C 0.078013580 0.825151320 0.350666520 C26 C 0.015218630 0.825265880 0.414871040 N1 N 0.037004540 0.760472540 0.440118420 N2 N 0.148052600 0.760284160 0.326584030 N3 N 0.186475910 0.085001800 0.442217120 N4 N 0.297534900 0.084806820 0.328682340 N5 N 0.443603460 0.651293140 0.445075200 N6 N 0.554649260 0.651099990 0.331542090 O1 O 0.168276410 -0.101584310 0.444181540 O2 O 0.283384400 -0.101781410 0.326489060 O3 O 0.541324250 0.719923550 0.448330640 O4 O 0.656431880 0.719763350 0.330635210 O5 O 0.066566060 0.878237290 0.323443800 O6 O -0.048541640 0.878456280 0.441139580 H1 H 0.180243440 0.498995780 0.485510700 H2 H 0.080146850 0.634423650 0.488494570 H3 H 0.283613290 0.634082960 0.280474670 H4 H 0.290708770 0.577919220 0.491063370 H5 H 0.375489360 0.498664700 0.285894980 H6 H 0.157552990 0.284659000 0.489580980 H7 H 0.494171780 0.577571710 0.283041690 H8 H 0.361030000 0.284303050 0.281562430 H9 H 0.402907230 0.651837730 0.487407060 H10 H 0.596741780 0.651515120 0.289226680 H11 H 0.338818250 0.083426240 0.286357860 H12 H 0.144967570 0.083764660 0.484539990 H13 H -0.004971980 0.761383830 0.482434740 H14 H 0.188864140 0.761044180 0.284252910 #END data_TH5_00424 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.8562 _cell_length_b 15.4301 _cell_length_c 30.4292 _cell_angle_alpha 90.0 _cell_angle_beta 117.3974 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.285864910 0.402138160 0.150191540 C2 C 0.098636340 0.333255050 0.006322380 C3 C 0.430629680 0.411589770 0.160653030 C4 C 0.483430720 0.450431660 0.145898260 C5 C 0.192018160 0.434580690 0.064086520 C6 C 0.455957780 0.514744090 0.109249460 C7 C 0.126106500 0.268943570 0.042971000 C8 C 0.375654800 0.540279860 0.087316100 C9 C 0.251603330 0.480979740 0.164294850 C10 C 0.186956910 0.287814550 0.090458170 C11 C 0.235019340 0.521161630 0.082364560 C12 C 0.323946540 0.501605240 0.102096590 C13 C 0.212952640 0.569083750 0.214925470 C14 C 0.351469520 0.437177810 0.138812350 C15 C 0.246181550 0.492498950 0.207722370 C16 C 0.219539470 0.370152530 0.100801120 C17 C 0.131985240 0.416508160 0.017121160 C18 C 0.191199170 0.621186150 0.134385550 C19 C 0.224077800 0.545407490 0.127579130 C20 C 0.185474530 0.633393690 0.178275630 C21 C 0.144357450 0.727222070 0.228750890 C22 C 0.174455930 0.656771920 0.268898450 C23 C 0.031123140 0.161493970 -0.014853070 C24 C 0.001035280 0.231943380 -0.055002090 C25 C 0.590689530 0.531397060 0.114827700 C26 C 0.620783550 0.460940270 0.154972270 N1 N 0.563781640 0.427036670 0.166706540 N2 N 0.510563030 0.551617380 0.095712310 N3 N 0.206080350 0.583964470 0.258001170 N4 N 0.152848290 0.708541030 0.187003980 N5 N 0.091222140 0.187033930 0.030592960 N6 N 0.038003840 0.311615760 -0.040399010 O1 O 0.170553660 0.664900680 0.307185780 O2 O 0.115393090 0.794049540 0.233594670 O3 O 0.003888540 0.089050660 -0.022725270 O4 O -0.051259230 0.218190640 -0.096325140 O5 O 0.634322240 0.566338470 0.101120330 O6 O 0.689486900 0.437175180 0.174707240 H1 H 0.307225070 0.352129660 0.178688050 H2 H 0.452504700 0.361867900 0.189056960 H3 H 0.354995660 0.590124010 0.058978150 H4 H 0.207793480 0.237562760 0.118561560 H5 H 0.213654570 0.571165790 0.053865570 H6 H 0.267274810 0.443121270 0.236326640 H7 H 0.110287180 0.465826910 -0.011514800 H8 H 0.169749160 0.671373780 0.106247350 H9 H 0.110438770 0.139923330 0.056676480 H10 H 0.017550910 0.357387190 -0.067246850 H11 H 0.132752890 0.755566970 0.160874780 H12 H 0.225661690 0.538104810 0.284801420 H13 H 0.584492850 0.380672770 0.193213580 H14 H 0.491599210 0.598144720 0.069293060 #END data_TH5_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 42.1545 _cell_length_b 11.048 _cell_length_c 18.6117 _cell_angle_alpha 90.0 _cell_angle_beta 139.7562 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.086502150 1.040154390 0.651193600 C2 C 0.169328280 1.181577770 0.972633660 C3 C 0.090368840 1.158701600 0.537162100 C4 C 0.119410810 1.203519730 0.531205360 C5 C 0.162854210 1.074760000 0.849220720 C6 C 0.170267540 1.183934500 0.619371060 C7 C 0.118471850 1.201159660 0.884470420 C8 C 0.192135590 1.119514090 0.713586830 C9 C 0.100108350 0.905921810 0.674491730 C10 C 0.089728500 1.157112160 0.778070920 C11 C 0.180623640 1.003908080 0.814364470 C12 C 0.163200110 1.075600560 0.718783590 C13 C 0.086520750 0.690789590 0.650457640 C14 C 0.112251310 1.095219090 0.630457530 C15 C 0.067940900 0.809061910 0.618487150 C16 C 0.111906010 1.094379680 0.760897320 C17 C 0.191496750 1.117924810 0.954494410 C18 C 0.169706080 0.769869320 0.794916260 C19 C 0.151057060 0.886300330 0.762819600 C20 C 0.137377150 0.671203340 0.738627840 C21 C 0.125751770 0.448536770 0.717972470 C22 C 0.070040760 0.469992680 0.621388390 C23 C 0.122763500 1.312159020 1.007561900 C24 C 0.178476130 1.290717270 1.104140480 C25 C 0.180029400 1.294683520 0.521204520 C26 C 0.124318270 1.316146650 0.424626250 N1 N 0.099218590 1.268087740 0.439114030 N2 N 0.197735040 1.230150790 0.609903300 N3 N 0.055720420 0.589987060 0.596814740 N4 N 0.154237000 0.552045810 0.767616650 N5 N 0.097975880 1.264939820 0.906298490 N6 N 0.196490850 1.226997940 1.077084530 O1 O 0.041031580 0.387371930 0.570892550 O2 O 0.143155790 0.348041710 0.747928530 O3 O 0.102329240 1.366524820 1.019897470 O4 O 0.204458390 1.327232080 1.196934930 O5 O 0.206267290 1.331888070 0.519177780 O6 O 0.104141800 1.371243670 0.342141410 H1 H 0.046957390 1.055383210 0.582640430 H2 H 0.051032900 1.174357820 0.468453830 H3 H 0.231536960 1.104854320 0.781379630 H4 H 0.050390150 1.172766450 0.710390740 H5 H 0.220168640 0.988683210 0.882923340 H6 H 0.028509650 0.823233510 0.550122660 H7 H 0.230895160 1.103253700 1.023313080 H8 H 0.209011810 0.753717420 0.863059890 H9 H 0.061293430 1.279782480 0.843450820 H10 H 0.233259440 1.213566540 1.141566030 H11 H 0.190871760 0.536475810 0.831123960 H12 H 0.018904940 0.602705260 0.532989740 H13 H 0.062541560 1.282964790 0.374795780 H14 H 0.234507670 1.216730240 0.672912980 #END data_TH5_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,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 12.9508 _cell_length_b 16.6389 _cell_length_c 12.3792 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.871845780 0.225305770 0.329638450 C2 C 1.046606610 0.188466870 0.621305310 C3 C 0.725143980 0.123230400 0.286893390 C4 C 0.632117510 0.087683570 0.319423720 C5 C 0.895004770 0.231976720 0.525480430 C6 C 0.586158840 0.110221150 0.417370970 C7 C 1.092567160 0.165931940 0.523359240 C8 C 0.633180080 0.168327110 0.482891630 C9 C 0.844934470 0.314690710 0.334229840 C10 C 1.039149520 0.176578880 0.425970370 C11 C 0.786790530 0.267016390 0.510911870 C12 C 0.724990620 0.203104930 0.450174780 C13 C 0.832266170 0.451072790 0.271147140 C14 C 0.771031270 0.180527790 0.352049440 C15 C 0.861634000 0.371032880 0.253975890 C16 C 0.941047160 0.209399310 0.427357410 C17 C 0.947179340 0.221674950 0.621969390 C18 C 0.769680080 0.416134100 0.449974300 C19 C 0.798896070 0.337270160 0.432355660 C20 C 0.786314250 0.473612050 0.369096490 C21 C 0.771094590 0.615242440 0.308652580 C22 C 0.821436350 0.590552210 0.201354760 C23 C 1.250996440 0.120044490 0.617547850 C24 C 1.200644080 0.144724080 0.724846420 C25 C 0.440834760 0.015556380 0.388340470 C26 C 0.491185170 -0.009137260 0.281047100 N1 N 0.582657530 0.029638260 0.256808820 N2 N 0.493629890 0.073295170 0.446546540 N3 N 0.847342270 0.510228190 0.192953390 N4 N 0.758330100 0.553890590 0.382697890 N5 N 1.191591060 0.133137320 0.526503170 N6 N 1.102563250 0.176796980 0.716236770 O1 O 0.837031450 0.638306430 0.129772430 O2 O 0.744733040 0.683562980 0.326453360 O3 O 1.336488010 0.091269800 0.613672040 O4 O 1.244180270 0.136501550 0.810364940 O5 O 0.360774950 -0.013706130 0.419132800 O6 O 0.453079670 -0.058978960 0.222454580 H1 H 0.907584510 0.207781690 0.253478590 H2 H 0.760079930 0.105358400 0.210919690 H3 H 0.596964420 0.185344450 0.558563430 H4 H 1.075425030 0.158931350 0.350591280 H5 H 0.751058890 0.284539110 0.587075940 H6 H 0.897147750 0.354212770 0.177861450 H7 H 0.912301090 0.238922460 0.698232430 H8 H 0.734051580 0.434209790 0.525507870 H9 H 1.225785520 0.116579670 0.456406920 H10 H 1.070374120 0.192780400 0.787601570 H11 H 0.725058330 0.571070190 0.453009630 H12 H 0.880449130 0.494856770 0.121805370 H13 H 0.614933320 0.012738720 0.185869160 H14 H 0.459522060 0.088951900 0.517061990 #END data_TH5_00427 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.4828 _cell_length_b 12.9166 _cell_length_c 24.3568 _cell_angle_alpha 90.0 _cell_angle_beta 52.7161 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.017422250 0.474708700 0.676688150 C2 C -0.197434240 0.560736460 0.889971520 C3 C -0.054655530 0.562679250 0.607529790 C4 C -0.071162120 0.654735290 0.582970350 C5 C -0.033133790 0.592221770 0.768353110 C6 C -0.039174730 0.750008190 0.597321310 C7 C -0.229418850 0.465462660 0.875621450 C8 C 0.009348590 0.753324870 0.636248400 C9 C 0.164891440 0.482011140 0.648447820 C10 C -0.162600140 0.433607720 0.807107930 C11 C 0.076621010 0.651031550 0.703248660 C12 C 0.025332230 0.662100820 0.660289880 C13 C 0.393647080 0.425478570 0.589823640 C14 C -0.006710410 0.566655550 0.645911780 C15 C 0.262304200 0.406343540 0.612206770 C16 C -0.065178270 0.496776930 0.753976870 C17 C -0.098594110 0.624258290 0.835823960 C18 C 0.326310230 0.596981680 0.640929410 C19 C 0.196936370 0.577454810 0.662826770 C20 C 0.425633180 0.520748000 0.604178430 C21 C 0.662926430 0.466939730 0.544415700 C22 C 0.627885820 0.362574750 0.528692800 C23 C -0.400253230 0.428538500 1.000312700 C24 C -0.365223740 0.532913000 1.016032820 C25 C -0.104151740 0.845260060 0.533131880 C26 C -0.139202880 0.740892730 0.517415700 N1 N -0.119131200 0.655082530 0.544065970 N2 N -0.057169860 0.839639320 0.571866530 N3 N 0.495598840 0.351890800 0.553118220 N4 N 0.557559210 0.536440750 0.580928030 N5 N -0.328394030 0.404767480 0.931084350 N6 N -0.266427400 0.589321130 0.958882580 O1 O 0.710641720 0.295003410 0.497185690 O2 O 0.774879930 0.486322410 0.525996930 O3 O -0.484742580 0.371685430 1.045533820 O4 O -0.420540390 0.563023050 1.074350300 O5 O -0.117047070 0.926191720 0.512907880 O6 O -0.181313710 0.734872870 0.484103940 H1 H -0.007451010 0.400626120 0.665530860 H2 H -0.079709830 0.489332750 0.596128990 H3 H 0.033810460 0.827481750 0.647068670 H4 H -0.188119980 0.359711980 0.796559700 H5 H 0.101487690 0.725112350 0.714411400 H6 H 0.238596390 0.332333810 0.600824650 H7 H -0.074587220 0.697864200 0.847493230 H8 H 0.352123150 0.670469590 0.651772690 H9 H -0.352573860 0.335756910 0.921526480 H10 H -0.244419170 0.657915720 0.970049340 H11 H 0.582175430 0.604864600 0.590902450 H12 H 0.474014010 0.282715400 0.542368070 H13 H -0.142677160 0.586867570 0.533294340 H14 H -0.034503240 0.909023020 0.581814120 #END data_TH5_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 11.0614 _cell_length_b 17.2803 _cell_length_c 36.4216 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.122957770 0.142086580 0.384085770 C2 C 0.135287140 -0.018632300 0.474328820 C3 C -0.009597980 0.265404720 0.392010850 C4 C -0.032614590 0.333242780 0.411894110 C5 C 0.192728870 0.100107820 0.444602280 C6 C 0.039867710 0.352529740 0.442110920 C7 C 0.062808630 -0.037921040 0.444111920 C8 C 0.135439740 0.303997730 0.452476710 C9 C 0.256144950 0.152203300 0.373972880 C10 C 0.055458140 0.012289080 0.413984560 C11 C 0.257101980 0.177780280 0.440008730 C12 C 0.157522190 0.237153150 0.432701670 C13 C 0.431186220 0.155500980 0.334814250 C14 C 0.084910390 0.217832150 0.402429780 C15 C 0.306677440 0.144195200 0.339449360 C16 C 0.120117120 0.080785290 0.414331090 C17 C 0.200496330 0.050886670 0.474451050 C18 C 0.451719830 0.182780410 0.399914150 C19 C 0.328759800 0.171522350 0.404244470 C20 C 0.503670390 0.174782530 0.365031170 C21 C 0.687486240 0.179092960 0.326081410 C22 C 0.608083590 0.157968100 0.292980310 C23 C 0.000227490 -0.161227590 0.473335860 C24 C 0.079617170 -0.140093940 0.506439230 C25 C -0.077905270 0.472383240 0.453287430 C26 C -0.157312810 0.451251800 0.420187830 N1 N -0.126705790 0.383197770 0.402562790 N2 N 0.013700340 0.420558890 0.461097220 N3 N 0.486680620 0.148143340 0.300621040 N4 N 0.627094000 0.185491710 0.359156120 N5 N -0.000487840 -0.107658520 0.445165790 N6 N 0.139920860 -0.070297050 0.503698520 O1 O 0.649482490 0.150565060 0.262513500 O2 O 0.795031870 0.189302650 0.323190240 O3 O -0.057243530 -0.220570220 0.472206720 O4 O 0.088276280 -0.181824760 0.532891290 O5 O -0.094906500 0.530283700 0.471101470 O6 O -0.240479210 0.491542810 0.410427640 H1 H 0.066598220 0.127087520 0.360590200 H2 H -0.066245720 0.251006970 0.368662580 H3 H 0.191005280 0.319458790 0.475911650 H4 H -0.000916060 -0.003188330 0.390730890 H5 H 0.313459710 0.192773760 0.463505500 H6 H 0.251372200 0.129284220 0.315877720 H7 H 0.256342790 0.065269490 0.497978800 H8 H 0.508636170 0.197720380 0.423125160 H9 H -0.053202520 -0.122374840 0.423541220 H10 H 0.191877890 -0.057151640 0.525716450 H11 H 0.680596380 0.199441050 0.380716690 H12 H 0.435498490 0.134235470 0.278541180 H13 H -0.179838430 0.370028890 0.380808270 H14 H 0.065259000 0.435250930 0.482981130 #END data_TH5_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 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.3636 _cell_length_b 12.2214 _cell_length_c 31.7345 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.663553620 0.676555990 0.607126270 C2 C 0.392232220 0.825943340 0.610842480 C3 C 0.771678280 0.705243570 0.672007670 C4 C 0.785319780 0.691395840 0.715402400 C5 C 0.501572400 0.685941550 0.630571770 C6 C 0.716644200 0.640527000 0.739923940 C7 C 0.460905560 0.876810300 0.586319870 C8 C 0.634254370 0.603455890 0.721076680 C9 C 0.642685700 0.559572330 0.592936630 C10 C 0.550444690 0.831702840 0.583983160 C11 C 0.536453550 0.582412970 0.652508460 C12 C 0.621355990 0.617456990 0.678227370 C13 C 0.656757560 0.396572330 0.550930690 C14 C 0.690156550 0.668415790 0.653661360 C15 C 0.684005110 0.504200210 0.559850210 C16 C 0.570370690 0.736901710 0.606005670 C17 C 0.413022280 0.729912230 0.633054400 C18 C 0.546576670 0.402413270 0.608914980 C19 C 0.573883400 0.508612250 0.617501420 C20 C 0.588077740 0.345705600 0.575450050 C21 C 0.599375910 0.175306420 0.533302620 C22 C 0.674609320 0.231030140 0.506441750 C23 C 0.351407460 1.023489470 0.564827960 C24 C 0.276179790 0.967771570 0.591694990 C25 C 0.811510400 0.661863490 0.804715060 C26 C 0.886738630 0.717596210 0.777853140 N1 N 0.866179970 0.727014620 0.735467940 N2 N 0.733145810 0.628476740 0.782969800 N3 N 0.696165430 0.337094700 0.517954190 N4 N 0.563119600 0.238559800 0.565450950 N5 N 0.437149230 0.972200860 0.564753950 N6 N 0.304117550 0.873659680 0.612254470 O1 O 0.711963850 0.184884280 0.477364780 O2 O 0.574064870 0.082730570 0.526608370 O3 O 0.336174650 1.106255010 0.545241000 O4 O 0.198276350 1.004124130 0.594495910 O5 O 0.820686270 0.648487520 0.842176810 O6 O 0.958585840 0.750663390 0.792935960 H1 H 0.716951990 0.716111110 0.588058270 H2 H 0.825280010 0.744724210 0.653309250 H3 H 0.581530180 0.564186170 0.740343480 H4 H 0.603102480 0.871726540 0.564910250 H5 H 0.483050100 0.542863620 0.671575320 H6 H 0.737235950 0.542826500 0.540676020 H7 H 0.359355870 0.691177760 0.651945330 H8 H 0.493474910 0.362287450 0.627701850 H9 H 0.486015680 1.009857020 0.546913340 H10 H 0.253803620 0.837853970 0.629833940 H11 H 0.513620490 0.200745020 0.582879890 H12 H 0.745850080 0.372750190 0.499967400 H13 H 0.916397790 0.763916200 0.718170380 H14 H 0.684183530 0.591899110 0.801087390 #END data_TH5_00430 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 28.1196 _cell_length_b 28.1196 _cell_length_c 16.1636 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.245413410 0.282537160 0.028011220 C2 C 0.393545510 0.244098050 0.020241850 C3 C 0.215768290 0.329795710 0.156502230 C4 C 0.219500280 0.370875140 0.205141870 C5 C 0.329603760 0.300343770 0.006172130 C6 C 0.252274190 0.406429240 0.184050440 C7 C 0.360772140 0.208543540 0.041330260 C8 C 0.281351280 0.400940450 0.114299020 C9 C 0.236597670 0.303494890 -0.057891230 C10 C 0.312111230 0.219092040 0.044803480 C11 C 0.306069120 0.348337330 -0.011023250 C12 C 0.277437350 0.360283490 0.066637060 C13 C 0.197808150 0.313541380 -0.189375300 C14 C 0.244603530 0.324665560 0.087765680 C15 C 0.200977970 0.290697140 -0.112527940 C16 C 0.296771170 0.264725380 0.027300600 C17 C 0.377693730 0.290239520 0.002601880 C18 C 0.266562020 0.361838050 -0.154737300 C19 C 0.269431810 0.339112150 -0.079022550 C20 C 0.230583710 0.349093040 -0.210469610 C21 C 0.192131540 0.361116340 -0.346981620 C22 C 0.156228350 0.322169820 -0.323874880 C23 C 0.425147530 0.148899580 0.056802110 C24 C 0.461050410 0.187849740 0.033707720 C25 C 0.227942150 0.455718500 0.304066580 C26 C 0.192042270 0.416768550 0.327175090 N1 N 0.191297590 0.377822200 0.275050030 N2 N 0.254785540 0.446695050 0.234194400 N3 N 0.162603510 0.302002830 -0.246704190 N4 N 0.226095930 0.370870490 -0.287568210 N5 N 0.378122560 0.163143560 0.058395850 N6 N 0.441608540 0.232016170 0.017537720 O1 O 0.124750350 0.310209190 -0.370204460 O2 O 0.190559630 0.381608130 -0.412555190 O3 O 0.437418450 0.108745960 0.072385210 O4 O 0.503233410 0.180148140 0.030060210 O5 O 0.232213470 0.491589240 0.344425640 O6 O 0.166407470 0.420186390 0.386791590 H1 H 0.219930140 0.254890390 0.044410340 H2 H 0.190281090 0.302486320 0.173368030 H3 H 0.306606600 0.428675420 0.098513950 H4 H 0.287035820 0.191310250 0.061195830 H5 H 0.331555210 0.375981480 -0.027422370 H6 H 0.175427350 0.263222320 -0.096803840 H7 H 0.403358700 0.317503110 -0.013661850 H8 H 0.291755740 0.389404530 -0.171672180 H9 H 0.354878800 0.137095890 0.073713840 H10 H 0.465698420 0.257320110 0.002404470 H11 H 0.249505510 0.396611580 -0.303671070 H12 H 0.138680090 0.276393640 -0.232345090 H13 H 0.167469070 0.352450300 0.291066160 H14 H 0.278286970 0.472675430 0.219744360 #END data_TH5_00431 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 27.1687 _cell_length_b 10.9213 _cell_length_c 17.4507 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.091157190 0.221929920 0.013239010 C2 C 0.226076400 0.049501780 0.084632850 C3 C 0.087464910 0.459971460 0.017552690 C4 C 0.106945300 0.571518920 -0.008025100 C5 C 0.176594470 0.159163430 -0.006774520 C6 C 0.146523740 0.572500580 -0.059558010 C7 C 0.186498080 0.048515680 0.136164680 C8 C 0.166664080 0.461936130 -0.085565080 C9 C 0.079358970 0.157589430 -0.062353640 C10 C 0.141719320 0.103319830 0.115892390 C11 C 0.164406040 0.223745460 -0.082133270 C12 C 0.147215250 0.352255750 -0.060027680 C13 C 0.030543500 0.046938290 -0.154164320 C14 C 0.107564620 0.351272360 -0.008402840 C15 C 0.035366430 0.102244610 -0.082100800 C16 C 0.136944910 0.158178340 0.044851050 C17 C 0.220918910 0.105290580 0.012771880 C18 C 0.114565010 0.104195970 -0.185216790 C19 C 0.119009480 0.158568470 -0.113979050 C20 C 0.070122630 0.047911890 -0.205695350 C21 C 0.021655980 -0.066084900 -0.302745430 C22 C -0.021700680 -0.067155290 -0.246294310 C23 C 0.235647510 -0.064592120 0.232791290 C24 C 0.279006110 -0.063502030 0.176342190 C25 C 0.147747230 0.799572130 -0.061562360 C26 C 0.104393090 0.798496570 -0.005105240 N1 N 0.088068730 0.683663090 0.016345070 N2 N 0.164738020 0.685565470 -0.083480010 N3 N -0.012978150 -0.010090010 -0.176933860 N4 N 0.063693350 -0.008208000 -0.276756050 N5 N 0.193270250 -0.008012190 0.207021220 N6 N 0.269937320 -0.006111610 0.107194740 O1 O -0.060553290 -0.114696930 -0.261836880 O2 O 0.018921270 -0.112715480 -0.365322700 O3 O 0.238658440 -0.111743730 0.295184810 O4 O 0.318142050 -0.109731900 0.191709910 O5 O 0.165541470 0.893761840 -0.084875780 O6 O 0.086070620 0.891790200 0.018624000 H1 H 0.060382550 0.221163650 0.053310310 H2 H 0.056822980 0.460225260 0.057444630 H3 H 0.197299610 0.463710910 -0.125453800 H4 H 0.111309910 0.102054950 0.156205830 H5 H 0.195182780 0.224505990 -0.122200730 H6 H 0.004502910 0.100981510 -0.042632510 H7 H 0.251784570 0.105543620 -0.026699890 H8 H 0.144979080 0.104438740 -0.225529380 H9 H 0.165016230 -0.009454780 0.244837370 H10 H 0.298846130 -0.006121050 0.070586660 H11 H 0.091950140 -0.008233270 -0.314578180 H12 H -0.041882100 -0.011534500 -0.140327480 H13 H 0.059488450 0.684414150 0.053570440 H14 H 0.193315620 0.687735920 -0.120688560 #END data_TH5_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 32.5806 _cell_length_b 13.9505 _cell_length_c 12.1474 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.106133340 0.963557870 0.593654910 C2 C 0.035584120 0.705012220 0.553137360 C3 C 0.160144360 0.967160230 0.751471930 C4 C 0.195601950 0.926989130 0.797663880 C5 C 0.097345850 0.797782490 0.532626730 C6 C 0.214779510 0.848865210 0.746460180 C7 C 0.016405940 0.783135990 0.604337120 C8 C 0.198518840 0.810828930 0.649013180 C9 C 0.120387230 0.985972810 0.476560820 C10 C 0.037940380 0.869052990 0.619648950 C11 C 0.141625070 0.818971910 0.498891120 C12 C 0.163512110 0.850908920 0.603984400 C13 C 0.130840740 1.080838000 0.313597200 C14 C 0.144300390 0.929175320 0.655279460 C15 C 0.115980560 1.072070140 0.421375830 C16 C 0.078133420 0.876046840 0.583921420 C17 C 0.076317300 0.712720740 0.517191360 C18 C 0.154351250 0.915740230 0.318910260 C19 C 0.139598160 0.907706730 0.425262400 C20 C 0.150015670 1.002712860 0.262390180 C21 C 0.161692450 1.096843290 0.092021640 C22 C 0.140685810 1.182424980 0.148115340 C23 C -0.048157730 0.691173100 0.627853380 C24 C -0.027147300 0.605587420 0.571774410 C25 C 0.268550490 0.842937210 0.890848740 C26 C 0.247540280 0.928514190 0.946945090 N1 N 0.212833260 0.962507160 0.894482800 N2 N 0.249982500 0.811169550 0.795295970 N3 N 0.127191560 1.165982660 0.254297920 N4 N 0.164334900 1.014641130 0.155100830 N5 N -0.024148430 0.772274750 0.638791120 N6 N 0.013000980 0.620941500 0.539601730 O1 O 0.136377580 1.258481200 0.102139590 O2 O 0.174891450 1.101605980 -0.000678540 O3 O -0.083192690 0.687316520 0.659902510 O4 O -0.044676100 0.530423420 0.557114850 O5 O 0.299120850 0.806363110 0.928126770 O6 O 0.260603830 0.963231240 1.030965190 H1 H 0.091220430 1.024304060 0.633468300 H2 H 0.145535730 1.027628600 0.791762640 H3 H 0.213600110 0.750341780 0.610033640 H4 H 0.022810270 0.929100770 0.659381070 H5 H 0.156535110 0.758221820 0.459077870 H6 H 0.101185080 1.132984690 0.460265710 H7 H 0.090878210 0.651817560 0.477646760 H8 H 0.169242240 0.855699180 0.278519980 H9 H -0.038406830 0.828077910 0.675895200 H10 H 0.026442490 0.563910720 0.502766960 H11 H 0.178252750 0.958855130 0.117044340 H12 H 0.113411090 1.223026390 0.290193520 H13 H 0.199320930 1.018899510 0.932411730 H14 H 0.264170680 0.754737640 0.759267520 #END data_TH5_00433 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 17.0176 _cell_length_b 14.0841 _cell_length_c 7.3232 _cell_angle_alpha 91.4962 _cell_angle_beta 120.2098 _cell_angle_gamma 111.6014 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.656776250 0.278225640 0.700030600 C2 C 0.438413010 0.347062950 0.738977580 C3 C 0.809472480 0.436508740 0.738020820 C4 C 0.894705370 0.533761120 0.867155150 C5 C 0.599725180 0.343012590 0.901655320 C6 C 0.920893560 0.577492260 1.075214400 C7 C 0.412222730 0.303328770 0.530920240 C8 C 0.861874620 0.524018460 1.154353750 C9 C 0.678548800 0.206896650 0.854419650 C10 C 0.480441530 0.279378430 0.508710330 C11 C 0.705241820 0.359159310 1.085088420 C12 C 0.777874900 0.428074160 1.025823570 C13 C 0.696755560 0.053359990 0.967473060 C14 C 0.751640590 0.384262960 0.817390060 C15 C 0.674481490 0.108912460 0.806426750 C16 C 0.573488800 0.299201750 0.693221630 C17 C 0.532849600 0.366892410 0.925052470 C18 C 0.726873810 0.196412620 1.222750940 C19 C 0.704780770 0.250704610 1.062853270 C20 C 0.722936780 0.097086840 1.175526990 C21 C 0.742940510 -0.059120790 1.301803400 C22 C 0.714256530 -0.107023370 1.073886690 C23 C 0.244709560 0.305435010 0.353501230 C24 C 0.273404040 0.353353860 0.581421120 C25 C 1.069569710 0.733653840 1.136221120 C26 C 1.040876710 0.685751950 0.908292820 N1 N 0.955560040 0.589688880 0.795002480 N2 N 1.006289520 0.674403370 1.198039610 N3 N 0.693784240 -0.045647050 0.927688380 N4 N 0.744497430 0.039056890 1.330717660 N5 N 0.317488700 0.284928230 0.350355140 N6 N 0.368218960 0.369638370 0.753391110 O1 O 0.710047890 -0.192342850 1.026986790 O2 O 0.762646140 -0.104523590 1.444793910 O3 O 0.164099430 0.287193200 0.189402940 O4 O 0.216705480 0.375046680 0.607206970 O5 O 1.142380040 0.817242180 1.252233660 O6 O 1.089775850 0.729436680 0.834400520 H1 H 0.636410360 0.244220210 0.538247830 H2 H 0.789860320 0.403342500 0.577192140 H3 H 0.882804950 0.558560700 1.315640120 H4 H 0.459425580 0.245545480 0.346901050 H5 H 0.725600170 0.393164170 1.246864100 H6 H 0.654298000 0.074356020 0.645889570 H7 H 0.552378620 0.400762040 1.085364510 H8 H 0.747223120 0.229554520 1.384326040 H9 H 0.297506700 0.253368750 0.199035150 H10 H 0.386066950 0.401250590 0.902562040 H11 H 0.763529160 0.069617700 1.481712150 H12 H 0.674990940 -0.078245030 0.778188460 H13 H 0.937588000 0.559107780 0.645071520 H14 H 1.026147960 0.706976610 1.348611370 #END data_TH5_00434 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 36.7862 _cell_length_b 8.7013 _cell_length_c 21.7944 _cell_angle_alpha 90.0 _cell_angle_beta 121.5227 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.137574090 0.859689150 0.365807060 C2 C 0.187852390 0.469400700 0.312669300 C3 C 0.084169610 1.036404390 0.260541610 C4 C 0.045078050 1.049887450 0.195365630 C5 C 0.132296040 0.599762450 0.319166570 C6 C 0.018588330 0.921183090 0.165352040 C7 C 0.214342680 0.598100970 0.342684960 C8 C 0.031163070 0.778860530 0.200481800 C9 C 0.123821960 0.790976980 0.415114050 C10 C 0.199600530 0.728314340 0.360997020 C11 C 0.088549600 0.621492460 0.310260540 C12 C 0.069797430 0.766568850 0.264786330 C13 C 0.119520820 0.766782570 0.521091000 C14 C 0.096334620 0.895506590 0.294854920 C15 C 0.134935260 0.843343970 0.482660910 C16 C 0.158833760 0.728696990 0.349234860 C17 C 0.146591410 0.470771780 0.300934420 C18 C 0.081932630 0.585793470 0.422607460 C19 C 0.097285590 0.662036160 0.385047630 C20 C 0.093033660 0.638072250 0.491080200 C21 C 0.087356500 0.607120570 0.598909050 C22 C 0.116373300 0.748113910 0.631785690 C23 C 0.272852610 0.469736470 0.337407340 C24 C 0.243831750 0.328753640 0.304519750 C25 C -0.035479690 1.074282000 0.061384950 C26 C -0.006459610 1.215269880 0.094260910 N1 N 0.031298910 1.189179520 0.158573400 N2 N -0.020015030 0.939861880 0.100432040 N3 N 0.129745190 0.814782850 0.589349230 N4 N 0.078436860 0.565447860 0.531214750 N5 N 0.255147220 0.591695870 0.353413000 N6 N 0.203833460 0.342381330 0.295274660 O1 O 0.126639590 0.796596810 0.690598320 O2 O 0.073442590 0.538157760 0.630326330 O3 O 0.308580890 0.472917680 0.348344630 O4 O 0.255379930 0.214485730 0.288049280 O5 O -0.069366400 1.081294130 0.005341560 O6 O -0.016166590 1.339740790 0.065603980 H1 H 0.158172690 0.959763460 0.389145650 H2 H 0.104439000 1.136747350 0.283318680 H3 H 0.010421570 0.679941000 0.176789050 H4 H 0.220362350 0.827343740 0.384200160 H5 H 0.067953610 0.521411870 0.286922170 H6 H 0.155419590 0.942869120 0.506380620 H7 H 0.126341560 0.370539110 0.277671840 H8 H 0.061409490 0.486045200 0.399864090 H9 H 0.274644970 0.683769060 0.375048270 H10 H 0.185070460 0.248581460 0.273554010 H11 H 0.059279510 0.472346630 0.510244200 H12 H 0.148846730 0.907562310 0.611725850 H13 H 0.050091310 1.283139680 0.179582290 H14 H -0.039483340 0.847944530 0.078096960 #END data_TH5_00435 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.174 _cell_length_b 13.6769 _cell_length_c 17.0067 _cell_angle_alpha 90.0 _cell_angle_beta 62.8469 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.445019000 0.811182990 0.882373720 C2 C 0.169150390 0.882574790 0.799545300 C3 C 0.394532350 0.671325790 0.997545190 C4 C 0.364545200 0.572652290 1.018599730 C5 C 0.332361300 0.781328860 0.796907620 C6 C 0.352557880 0.510198850 0.957605470 C7 C 0.181139660 0.945030110 0.860536560 C8 C 0.370541390 0.546354200 0.875494270 C9 C 0.563305340 0.803720780 0.795084360 C10 C 0.269440260 0.925267120 0.889765160 C11 C 0.422832930 0.695600250 0.769490330 C12 C 0.400109480 0.643839400 0.855252930 C13 C 0.774052850 0.836220220 0.690129860 C14 C 0.412120910 0.706405250 0.916356750 C15 C 0.673780390 0.851061330 0.773553590 C16 C 0.344370470 0.843895600 0.858010760 C17 C 0.245450270 0.800289600 0.767714550 C18 C 0.649791410 0.726099500 0.651498270 C19 C 0.551295700 0.741157270 0.733978150 C20 C 0.762064000 0.773772590 0.629133120 C21 C 0.978737680 0.804340170 0.518099130 C22 C 0.991869560 0.872751620 0.584917290 C23 C 0.013483920 1.052328120 0.866095000 C24 C 0.000342130 0.983904880 0.799286740 C25 C 0.302920160 0.369413100 1.060151460 C26 C 0.316042160 0.437830420 1.126971060 N1 N 0.345830360 0.533563960 1.099485050 N2 N 0.322606990 0.412583210 0.981332010 N3 N 0.887423560 0.882126050 0.665080220 N4 N 0.864197620 0.761158400 0.546919170 N5 N 0.103305900 1.026029550 0.890435790 N6 N 0.080088370 0.905050290 0.772281800 O1 O 1.087043910 0.915104620 0.568102680 O2 O 1.062977860 0.789685610 0.445624030 O3 O -0.050494630 1.123911140 0.895009540 O4 O -0.074595160 0.998475720 0.772549810 O5 O 0.277159630 0.284017380 1.075871100 O6 O 0.301201610 0.409438060 1.198364210 H1 H 0.454339050 0.859747100 0.929800180 H2 H 0.403596780 0.719055250 1.045230890 H3 H 0.361040270 0.497393060 0.828750390 H4 H 0.277966400 0.974078940 0.936993510 H5 H 0.413506230 0.647041070 0.722063460 H6 H 0.684031340 0.899552600 0.820288880 H7 H 0.235420700 0.752410930 0.720509240 H8 H 0.641480080 0.677909140 0.603796780 H9 H 0.110887640 1.071802810 0.934493810 H10 H 0.070348770 0.860616260 0.728257010 H11 H 0.856939160 0.716274950 0.502177480 H12 H 0.897475040 0.927443100 0.708430360 H13 H 0.354152960 0.577780700 1.144214270 H14 H 0.313630590 0.366597260 0.937966300 #END data_TH5_00436 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 15.1685 _cell_length_b 15.1965 _cell_length_c 12.4151 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.272835440 0.576707090 0.281334160 C2 C 0.524246720 0.458541130 0.351880060 C3 C 0.187104010 0.517965930 0.114573460 C4 C 0.147134630 0.446161960 0.063299000 C5 C 0.365667220 0.458455540 0.351915550 C6 C 0.147139380 0.363252420 0.112797970 C7 C 0.524242880 0.541451240 0.302385080 C8 C 0.187115770 0.352059620 0.213621330 C9 C 0.226436140 0.576694290 0.390632700 C10 C 0.444279850 0.582944970 0.277603110 C11 C 0.272845440 0.423265050 0.372943160 C12 C 0.226416720 0.423278630 0.263660480 C13 C 0.147183840 0.636721930 0.541515520 C14 C 0.226410380 0.506338430 0.214072980 C15 C 0.187142090 0.647912630 0.440680770 C16 C 0.365663110 0.541514560 0.302328700 C17 C 0.444287770 0.417035070 0.376649300 C18 C 0.187159380 0.482011710 0.539736110 C19 C 0.226443470 0.493635640 0.440223640 C20 C 0.147193610 0.553814460 0.591018430 C21 C 0.065494820 0.611806140 0.748853690 C22 C 0.065486920 0.702628430 0.694627100 C23 C 0.687704240 0.545428570 0.300053820 C24 C 0.687708570 0.454598910 0.354265380 C25 C 0.065447150 0.297337810 -0.040314990 C26 C 0.065448200 0.388160600 -0.094543020 N1 N 0.106609940 0.454280680 -0.037008510 N2 N 0.106620240 0.293673250 0.058876220 N3 N 0.106660340 0.706298430 0.595437600 N4 N 0.106682330 0.545694740 0.691333960 N5 N 0.605318510 0.580305160 0.279197480 N6 N 0.605326120 0.419700880 0.375084430 O1 O 0.031751470 0.766041490 0.736239320 O2 O 0.031752470 0.599551090 0.835633200 O3 O 0.755197710 0.583277920 0.277496380 O4 O 0.755205210 0.416770790 0.376860950 O5 O 0.031736700 0.233915270 -0.081937100 O6 O 0.031746570 0.400403970 -0.181349580 H1 H 0.272833830 0.641175740 0.242846560 H2 H 0.186732960 0.581870650 0.075563440 H3 H 0.186755730 0.287601570 0.251242800 H4 H 0.445007500 0.647125470 0.239285040 H5 H 0.272854130 0.358796700 0.411431530 H6 H 0.186769700 0.712368870 0.403054460 H7 H 0.445021670 0.352855030 0.414968530 H8 H 0.186803410 0.418109070 0.578751780 H9 H 0.606365000 0.640179420 0.243459880 H10 H 0.606377260 0.359827300 0.410823500 H11 H 0.106160200 0.486221930 0.728079300 H12 H 0.106133890 0.766568480 0.560693250 H13 H 0.106092810 0.513750830 -0.073760420 H14 H 0.106100360 0.233402190 0.093618360 #END data_TH5_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 18.1119 _cell_length_b 12.2745 _cell_length_c 27.8005 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.495730450 0.849090320 0.068435990 C2 C 0.296384990 0.804587680 0.150466640 C3 C 0.582915900 1.007723440 0.093600010 C4 C 0.626815660 1.054856340 0.129508600 C5 C 0.427584030 0.787532840 0.139340990 C6 C 0.632877670 1.004699550 0.174637020 C7 C 0.290321940 0.854740550 0.105338010 C8 C 0.595044560 0.907359490 0.183904470 C9 C 0.527639490 0.733978410 0.065590550 C10 C 0.353439590 0.871270410 0.077119190 C11 C 0.506948490 0.756263990 0.151955970 C12 C 0.551834470 0.861397600 0.148261170 C13 C 0.577745520 0.573642570 0.028045330 C14 C 0.545762720 0.911643930 0.103050860 C15 C 0.549450120 0.679572710 0.024410500 C16 C 0.421510460 0.837778740 0.094131250 C17 C 0.365571910 0.770907730 0.167425320 C18 C 0.561573180 0.579201840 0.114712440 C19 C 0.533710090 0.683728730 0.110800310 C20 C 0.583802910 0.523482350 0.073172980 C21 C 0.635741840 0.355871580 0.036585450 C22 C 0.629103710 0.410818500 -0.012850140 C23 C 0.154797800 0.874645770 0.114689410 C24 C 0.161440570 0.819713580 0.164128690 C25 C 0.716691280 1.149990020 0.204025830 C26 C 0.710045780 1.204939350 0.154590590 N1 N 0.665405510 1.151607360 0.121870720 N2 N 0.677147680 1.054448480 0.209290860 N3 N 0.600521850 0.515195780 -0.012316660 N4 N 0.612253240 0.418026460 0.075102330 N5 N 0.220405360 0.886937630 0.089901560 N6 N 0.232149260 0.789776250 0.177319830 O1 O 0.647663000 0.365483100 -0.049440050 O2 O 0.659843460 0.264767370 0.041181560 O3 O 0.096189360 0.904746850 0.098842990 O4 O 0.108367990 0.804061300 0.189474020 O5 O 0.753931170 1.188097050 0.235869170 O6 O 0.741743020 1.288832680 0.145249180 H1 H 0.491014940 0.888089630 0.033345270 H2 H 0.578598190 1.047207590 0.058786950 H3 H 0.600109430 0.869194140 0.218960670 H4 H 0.348141990 0.910176180 0.042236690 H5 H 0.511658060 0.717264680 0.187047020 H6 H 0.544991630 0.717664330 -0.010696340 H7 H 0.369660250 0.732157630 0.202410540 H8 H 0.566491780 0.539633980 0.149473180 H9 H 0.215158480 0.923262910 0.057385460 H10 H 0.235660620 0.753674610 0.209983340 H11 H 0.616963020 0.380743380 0.107441610 H12 H 0.596474430 0.550352760 -0.045154320 H13 H 0.661556190 1.188785490 0.089459620 H14 H 0.682060960 1.019181440 0.242055340 #END data_TH5_00438 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.3792 _cell_length_b 9.3207 _cell_length_c 29.0549 _cell_angle_alpha 90.0 _cell_angle_beta 108.9664 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.046182620 0.061046390 0.181119460 C2 C 0.224328600 -0.039635420 0.278058640 C3 C 0.038628250 0.203411400 0.102294470 C4 C 0.051758140 0.209096410 0.058582710 C5 C 0.139931010 -0.078155720 0.205226470 C6 C 0.082835730 0.095714210 0.045602250 C7 C 0.193250910 0.073742530 0.291040260 C8 C 0.100817520 -0.023469120 0.076320600 C9 C 0.012779350 -0.082050950 0.176197960 C10 C 0.135125590 0.111124440 0.260818930 C11 C 0.103699030 -0.148792120 0.157096920 C12 C 0.087677210 -0.028204610 0.119396270 C13 C -0.066785750 -0.244403370 0.177201830 C14 C 0.056542350 0.085381250 0.132399710 C15 C -0.042206950 -0.105840360 0.183185590 C16 C 0.108797620 0.035429390 0.218230840 C17 C 0.197314460 -0.115757300 0.234842160 C18 C 0.019982390 -0.332725050 0.157216710 C19 C 0.043913980 -0.195639960 0.163195780 C20 C -0.035706660 -0.357787750 0.164224770 C21 C -0.116268130 -0.530437670 0.164646600 C22 C -0.150312870 -0.406230910 0.178864130 C23 C 0.278786850 0.118734430 0.366727650 C24 C 0.312834000 -0.005459870 0.352504410 C25 C 0.079374730 0.217950750 -0.031087180 C26 C 0.045334650 0.342161770 -0.016865620 N1 N 0.034741660 0.325534590 0.026933400 N2 N 0.094944080 0.105899730 0.001788670 N3 N -0.122041720 -0.274226750 0.183801700 N4 N -0.061835600 -0.493870370 0.158665000 N5 N 0.221853760 0.146510130 0.334353950 N6 N 0.282053220 -0.073126010 0.309209080 O1 O -0.198371210 -0.423550190 0.185218460 O2 O -0.135968540 -0.651228830 0.159147790 O3 O 0.300532360 0.186800720 0.403651930 O4 O 0.362947910 -0.040851800 0.377575720 O5 O 0.091528330 0.218934440 -0.068415100 O6 O 0.029133620 0.446637050 -0.042342630 H1 H 0.022018310 0.149208330 0.191214000 H2 H 0.014547040 0.291748940 0.112002270 H3 H 0.124853770 -0.110667010 0.065932750 H4 H 0.111457770 0.199072030 0.271202830 H5 H 0.127866920 -0.236953070 0.147005820 H6 H -0.066632000 -0.018815260 0.193235960 H7 H 0.221760160 -0.203351870 0.225129650 H8 H 0.043675200 -0.421244220 0.147176450 H9 H 0.199968930 0.228634450 0.344211380 H10 H 0.305054450 -0.154743420 0.300315220 H11 H -0.039921410 -0.576823410 0.149298210 H12 H -0.145010270 -0.193425490 0.193183200 H13 H 0.012275820 0.408242010 0.035821330 H14 H 0.117356140 0.024846960 -0.008073870 #END data_TH5_00439 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 43.8789 _cell_length_b 12.3346 _cell_length_c 22.7987 _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 0.209526020 0.419787660 0.229098480 C2 C 0.176096750 0.708370670 0.313615310 C3 C 0.180354780 0.239665200 0.248703170 C4 C 0.152862580 0.182257240 0.245080380 C5 C 0.173847470 0.571020470 0.238841520 C6 C 0.126936060 0.231913340 0.221226710 C7 C 0.202023660 0.658718040 0.337467910 C8 C 0.128474410 0.339030090 0.200972650 C9 C 0.214070990 0.455960300 0.165569520 C10 C 0.213878370 0.564583670 0.311715640 C11 C 0.161543450 0.511688390 0.184952530 C12 C 0.155698940 0.395102100 0.204715950 C13 C 0.240614230 0.481815630 0.074319480 C14 C 0.181672480 0.345355460 0.228611630 C15 C 0.240194550 0.443945290 0.132259330 C16 C 0.199820790 0.521276360 0.262737980 C17 C 0.161996640 0.663944730 0.263983730 C18 C 0.188316460 0.543319220 0.084528890 C19 C 0.188098010 0.505710010 0.141673060 C20 C 0.214688680 0.531478460 0.050466810 C21 C 0.240833920 0.560442000 -0.044708750 C22 C 0.269234590 0.506042010 -0.018578460 C23 C 0.205559650 0.797986510 0.415652270 C24 C 0.177155680 0.852374240 0.389525580 C25 C 0.096023700 0.066129910 0.237102300 C26 C 0.124424620 0.011736580 0.263237370 N1 N 0.150292490 0.075584480 0.264694310 N2 N 0.100069130 0.171775070 0.218487600 N3 N 0.266344820 0.471740680 0.038854440 N4 N 0.216123460 0.567948820 -0.007350940 N5 N 0.215309990 0.705698520 0.386863460 N6 N 0.165087760 0.801887770 0.340654830 O1 O 0.292372290 0.494366840 -0.046523150 O2 O 0.240308990 0.594070310 -0.094425780 O3 O 0.218342990 0.833822490 0.458344460 O4 O 0.166272680 0.933514160 0.410455070 O5 O 0.071937340 0.019365930 0.233255880 O6 O 0.123999340 -0.080340820 0.281170620 H1 H 0.229686030 0.381179170 0.247646890 H2 H 0.200292390 0.200474070 0.267242580 H3 H 0.108271740 0.376718140 0.182584490 H4 H 0.233958360 0.526777810 0.330525870 H5 H 0.141383680 0.550303510 0.166407190 H6 H 0.260386100 0.405619620 0.150303950 H7 H 0.141937340 0.703017580 0.245862060 H8 H 0.168369640 0.581884050 0.065644730 H9 H 0.234048300 0.670754430 0.404581290 H10 H 0.146379140 0.838650100 0.323925300 H11 H 0.197577360 0.603978400 -0.025181510 H12 H 0.285243360 0.436055910 0.055476080 H13 H 0.168822810 0.038650420 0.282037290 H14 H 0.081155480 0.206551950 0.201373500 #END data_TH5_00440 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.3929 _cell_length_b 16.3453 _cell_length_c 59.7446 _cell_angle_alpha 90.0 _cell_angle_beta 165.3467 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.136901940 0.946869690 0.676445200 C2 C 1.493279260 0.979828720 0.941888200 C3 C -0.137682880 0.874011300 0.657297970 C4 C -0.163383740 0.873712150 0.675555020 C5 C 0.809630090 1.015642470 0.820122090 C6 C 0.027633040 0.936615020 0.726294730 C7 C 1.302265880 0.916928160 0.891148570 C8 C 0.244560980 0.999881220 0.758832650 C9 C -0.041385580 1.031396550 0.634980570 C10 C 0.861851160 0.903471910 0.804330330 C11 C 0.490425140 1.063285080 0.770350950 C12 C 0.268411400 0.999701250 0.740504620 C13 C -0.484234520 1.130244190 0.527407450 C14 C 0.077041840 0.936685550 0.689671660 C15 C -0.356457620 1.048945880 0.556276530 C16 C 0.618271950 0.952626990 0.769291300 C17 C 1.244086000 1.029342840 0.905864470 C18 C 0.025799790 1.174817720 0.657811590 C19 C 0.149986470 1.094413940 0.685813380 C20 C -0.293199830 1.193147850 0.578149480 C21 C -0.740765780 1.297979130 0.469636910 C22 C -0.950025230 1.229071160 0.414052800 C23 C 1.998007390 0.877079630 1.014281860 C24 C 2.207264500 0.945980830 1.069868780 C25 C -0.211142750 0.874633960 0.714140650 C26 C -0.420364980 0.805722800 0.658563160 N1 N -0.375857370 0.812007860 0.644547420 N2 N -0.005826580 0.933858110 0.742838350 N3 N -0.800249610 1.151277230 0.448609340 N4 N -0.430174250 1.273131390 0.546906200 N5 N 1.562383940 0.869173250 0.929653170 N6 N 1.932396720 0.991024480 1.027939880 O1 O -1.225754810 1.242415400 0.345093680 O2 O -0.842212350 1.368729080 0.446977670 O3 O 2.201875200 0.833170240 1.042965880 O4 O 2.585476430 0.959468510 1.144867200 O5 O -0.226241660 0.876495280 0.731295100 O6 O -0.609737330 0.750167160 0.629421530 H1 H -0.011619270 0.897958510 0.636992600 H2 H -0.286669190 0.825029160 0.617952500 H3 H 0.391326970 1.048283340 0.798046800 H4 H 0.717138100 0.854613190 0.765614420 H5 H 0.638976390 1.112195080 0.809808750 H6 H -0.506379020 1.000706290 0.516501160 H7 H 1.395100930 1.077872590 0.945702770 H8 H 0.171647590 1.223966880 0.696596950 H9 H 1.428967800 0.823516260 0.893816860 H10 H 2.074857200 1.036209210 1.065387060 H11 H -0.295173320 1.319210800 0.582833130 H12 H -0.941115540 1.106507780 0.411256930 H13 H -0.515335410 0.766159320 0.607824210 H14 H 0.130528970 0.978862370 0.779387740 #END data_TH5_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 22.4045 _cell_length_b 9.6183 _cell_length_c 25.6519 _cell_angle_alpha 90.0 _cell_angle_beta 84.2038 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.437142700 0.999068480 0.178285600 C2 C 0.279640960 1.084557240 0.283883150 C3 C 0.423125640 0.854474010 0.094626730 C4 C 0.395811180 0.843102200 0.048021900 C5 C 0.344084430 1.124852460 0.204515610 C6 C 0.357031890 0.947808390 0.033848320 C7 C 0.318420610 0.979855250 0.298057950 C8 C 0.345525120 1.063993390 0.066265430 C9 C 0.467595650 1.141087260 0.171699000 C10 C 0.370342890 0.947714930 0.265139030 C11 C 0.365372790 1.192850170 0.152054980 C12 C 0.372669740 1.074385160 0.112194600 C13 C 0.547701300 1.307880540 0.170723190 C14 C 0.411520070 0.969491030 0.126393280 C15 C 0.526700930 1.171416740 0.178301750 C16 C 0.382933530 1.019958960 0.218715300 C17 C 0.292741850 1.157235280 0.236774620 C18 C 0.449101820 1.380940660 0.149945770 C19 C 0.428745890 1.245984600 0.157501670 C20 C 0.508921500 1.412589000 0.156553250 C21 C 0.589678200 1.589410310 0.154878240 C22 C 0.632159240 1.474707650 0.170402650 C23 C 0.253815090 0.933440380 0.380537920 C24 C 0.211330000 1.048130110 0.365007500 C25 C 0.339010470 0.822409290 -0.047590680 C26 C 0.381487990 0.707702320 -0.032061880 N1 N 0.405963210 0.729366150 0.014604010 N2 N 0.330841640 0.932194400 -0.012851940 N3 N 0.606845540 1.344043690 0.176870410 N4 N 0.531722440 1.546880750 0.149423070 N5 N 0.303625020 0.910241420 0.345271510 N6 N 0.228506460 1.113071250 0.317815380 O1 O 0.683964680 1.497879350 0.176459200 O2 O 0.606095060 1.708135900 0.147992250 O3 O 0.244075980 0.868575040 0.420788050 O4 O 0.166191720 1.078804240 0.392315510 O5 O 0.314625300 0.816331020 -0.087400020 O6 O 0.392487630 0.606050490 -0.058930900 H1 H 0.467295970 0.917652760 0.189307980 H2 H 0.453074250 0.772840380 0.105237070 H3 H 0.315432670 1.144462820 0.054933040 H4 H 0.400064580 0.866475250 0.276476660 H5 H 0.335216890 1.274264840 0.141036340 H6 H 0.557089740 1.091128240 0.189266430 H7 H 0.262426200 1.238105550 0.226168620 H8 H 0.419450540 1.462764210 0.138973040 H9 H 0.331204010 0.834370660 0.356033850 H10 H 0.200075010 1.188411550 0.308103040 H11 H 0.504250300 1.623598100 0.139181580 H12 H 0.635379660 1.269537090 0.187100480 H13 H 0.433855860 0.652905960 0.024323780 H14 H 0.302732240 1.006964200 -0.023606180 #END data_TH5_00442 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 37.9437 _cell_length_b 10.5803 _cell_length_c 18.5177 _cell_angle_alpha 90.0 _cell_angle_beta 74.6726 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.421092920 1.295946210 0.266867480 C2 C 0.417922600 1.276678880 0.500731920 C3 C 0.471018580 1.163986980 0.173972240 C4 C 0.486028080 1.044591100 0.151974050 C5 C 0.406014390 1.191609020 0.389040040 C6 C 0.470569170 0.936570630 0.191782280 C7 C 0.433380250 1.384700760 0.460925350 C8 C 0.440085380 0.947833510 0.253631530 C9 C 0.381160880 1.276213240 0.267048490 C10 C 0.435120970 1.395923100 0.384662930 C11 C 0.392482800 1.096031640 0.340542200 C12 C 0.425445100 1.066034600 0.274963130 C13 C 0.324136290 1.320749150 0.238541870 C14 C 0.440931510 1.174250030 0.235081990 C15 C 0.360621040 1.352307250 0.233008310 C16 C 0.421500760 1.299824670 0.349160910 C17 C 0.404188090 1.179762720 0.464320090 C18 C 0.329685690 1.136164270 0.312672130 C19 C 0.365673390 1.168000020 0.306931020 C20 C 0.308676430 1.212734330 0.278354200 C21 C 0.249175400 1.253576820 0.250826550 C22 C 0.266110650 1.371904950 0.207216130 C23 C 0.446371130 1.477457910 0.574196690 C24 C 0.429440720 1.359117320 0.617802270 C25 C 0.516337070 0.797869650 0.107993090 C26 C 0.533273480 0.916203210 0.064388390 N1 N 0.516337590 1.028967180 0.090817570 N2 N 0.486392180 0.819716870 0.167931950 N3 N 0.302232990 1.394181490 0.205293950 N4 N 0.272284530 1.184942990 0.282418950 N5 N 0.446704600 1.478759620 0.499396710 N6 N 0.416758200 1.269512170 0.576508930 O1 O 0.248899910 1.440191300 0.176901470 O2 O 0.217857910 1.223270930 0.256832780 O3 O 0.458479020 1.562932790 0.603590070 O4 O 0.427447490 1.345992250 0.683522180 O5 O 0.528491100 0.693436640 0.090788160 O6 O 0.559540150 0.910359710 0.010859410 H1 H 0.433113000 1.379941770 0.235915450 H2 H 0.483192310 1.247009430 0.142772320 H3 H 0.428326890 0.863617560 0.284065100 H4 H 0.447142890 1.479933800 0.354362300 H5 H 0.380462990 1.012040320 0.371499370 H6 H 0.372326220 1.436128160 0.202057790 H7 H 0.392275440 1.096535710 0.495650680 H8 H 0.317455510 1.052755350 0.343360890 H9 H 0.457944300 1.557330970 0.471391000 H10 H 0.405675360 1.192065570 0.605992760 H11 H 0.260743000 1.107234280 0.310976470 H12 H 0.313018430 1.472483670 0.176359750 H13 H 0.527803370 1.106115260 0.061526650 H14 H 0.475528970 0.740852670 0.196128590 #END data_TH5_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 24.3159 _cell_length_b 11.201 _cell_length_c 22.5268 _cell_angle_alpha 90.0 _cell_angle_beta 115.9935 _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 0.173322000 0.899033330 0.788117650 C2 C 0.040928930 1.165398550 0.675649380 C3 C 0.286067380 0.932541550 0.808199460 C4 C 0.338171050 1.005335480 0.834733430 C5 C 0.123643130 1.093433250 0.775453920 C6 C 0.337280330 1.112054780 0.866806750 C7 C 0.041817710 1.058678990 0.643576480 C8 C 0.284284570 1.146093410 0.872377830 C9 C 0.160342910 0.879658750 0.847957060 C10 C 0.083971440 0.968926510 0.677832180 C11 C 0.171672740 1.096541030 0.847475640 C12 C 0.233062300 1.073724030 0.846046470 C13 C 0.138801500 0.769273930 0.926946590 C14 C 0.233955050 0.966810620 0.813916360 C15 C 0.150110280 0.771568500 0.871079140 C16 C 0.124534640 0.986521850 0.743322740 C17 C 0.082191900 1.182481200 0.742013280 C18 C 0.148321000 0.985116100 0.935254940 C19 C 0.159448240 0.986571190 0.880087260 C20 C 0.137906410 0.875992900 0.959017410 C21 C 0.115667580 0.767205850 1.041942320 C22 C 0.116645910 0.650300190 1.006808690 C23 C -0.043410440 1.127854290 0.539202460 C24 C -0.044380360 1.244767540 0.574335760 C25 C 0.444656310 1.156777620 0.889748010 C26 C 0.445630360 1.039875320 0.854608220 N1 N 0.391868720 0.974983920 0.830326740 N2 N 0.390143290 1.181714650 0.892456080 N3 N 0.128208080 0.662783140 0.952288740 N4 N 0.126471880 0.869514590 1.014413170 N5 N -0.000055490 1.045517570 0.577535560 N6 N -0.001780880 1.252243100 0.639666520 O1 O 0.107885490 0.554579490 1.025781600 O2 O 0.106102960 0.768878230 1.090191950 O3 O -0.078220740 1.109813200 0.482104410 O4 O -0.079993470 1.324135830 0.546506130 O5 O 0.488599450 1.221855750 0.913210340 O6 O 0.490382970 1.007563830 0.848788300 H1 H 0.174012920 0.816051700 0.763177310 H2 H 0.287237210 0.850104550 0.783468880 H3 H 0.284074870 1.228883670 0.897300550 H4 H 0.084279780 0.886647200 0.652543780 H5 H 0.170977800 1.179525500 0.872411670 H6 H 0.150703980 0.688447590 0.846616280 H7 H 0.081120780 1.265424220 0.766382320 H8 H 0.147528040 1.067220110 0.960444070 H9 H 0.000037170 0.968926080 0.553715240 H10 H -0.002968220 1.329787100 0.662167320 H11 H 0.125685680 0.945847040 1.038097990 H12 H 0.128707110 0.584986410 0.929649670 H13 H 0.393199700 0.898182410 0.807294540 H14 H 0.390190940 1.259037070 0.915753090 #END data_TH5_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 12.0466 _cell_length_b 16.1841 _cell_length_c 24.4522 _cell_angle_alpha 90.0 _cell_angle_beta 137.7194 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.720160920 0.471765100 0.728627220 C2 C 0.690665580 0.264115360 0.608263080 C3 C 0.443949400 0.537585640 0.660368710 C4 C 0.293089440 0.527027270 0.632489890 C5 C 0.672239150 0.325776300 0.690845870 C6 C 0.251967220 0.450001040 0.639900760 C7 C 0.731793250 0.341139910 0.600854230 C8 C 0.361659440 0.383452180 0.675195800 C9 C 0.843195770 0.442696250 0.816774130 C10 C 0.743102340 0.410821240 0.638781440 C11 C 0.644056040 0.329210730 0.742342270 C12 C 0.510290030 0.394410460 0.702547370 C13 C 1.083184290 0.448812170 0.961991300 C14 C 0.551487970 0.471576390 0.695124590 C15 C 0.982733690 0.484246640 0.885061070 C16 C 0.713437210 0.402940570 0.683422100 C17 C 0.660805680 0.256687580 0.653608610 C18 C 0.900459610 0.330111440 0.899891060 C19 C 0.802003350 0.365529200 0.824198700 C20 C 1.042069790 0.371783690 0.969402410 C21 C 1.287505930 0.374487160 1.119434260 C22 C 1.332548310 0.458867220 1.111315460 C23 C 0.752747910 0.281182050 0.515397330 C24 C 0.707678600 0.196804920 0.523507280 C25 C -0.016330760 0.503547250 0.575662710 C26 C 0.028711590 0.587924790 0.567538530 N1 N 0.180258680 0.591502600 0.596982820 N2 N 0.100597260 0.442292280 0.611337120 N3 N 1.225165630 0.488068250 1.032759430 N4 N 1.145523710 0.338850900 1.047115410 N5 N 0.760465000 0.345669840 0.555163280 N6 N 0.680809630 0.196461730 0.569521090 O1 O 1.453471280 0.496648590 1.169738870 O2 O 1.370887210 0.341977870 1.184622210 O3 O 0.779384100 0.290053050 0.476887250 O4 O 0.696746280 0.135381180 0.491745700 O5 O -0.145087860 0.492019910 0.552355180 O6 O -0.062526410 0.646693290 0.537454860 H1 H 0.752138930 0.531657470 0.722864620 H2 H 0.474595460 0.597468310 0.654345970 H3 H 0.328634550 0.324081140 0.680642440 H4 H 0.775018950 0.470163090 0.632663360 H5 H 0.612080110 0.269315470 0.748101700 H6 H 1.015665900 0.543903670 0.879992570 H7 H 0.629060270 0.196776580 0.658966360 H8 H 0.869738460 0.270510730 0.906296260 H9 H 0.790293850 0.400882890 0.549269780 H10 H 0.651226270 0.140431920 0.574323240 H11 H 1.117420410 0.283268860 1.053430230 H12 H 1.256453340 0.543731230 1.028369510 H13 H 0.208230750 0.647490250 0.591204700 H14 H 0.069184590 0.387036920 0.616270400 #END data_TH5_00445 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 20.1306 _cell_length_b 14.7672 _cell_length_c 20.4666 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.774380510 0.445639930 0.703066940 C2 C 0.658269480 0.362610670 0.536884240 C3 C 0.730405750 0.401934290 0.818422930 C4 C 0.712124830 0.332895400 0.861812610 C5 C 0.735265120 0.333220410 0.624223810 C6 C 0.716305990 0.242047970 0.842378890 C7 C 0.654089770 0.453458110 0.556315830 C8 C 0.738770390 0.220144650 0.779534700 C9 C 0.844868410 0.417288480 0.684275400 C10 C 0.690818030 0.484152590 0.610091760 C11 C 0.782118230 0.277507250 0.667099810 C12 C 0.756710040 0.288705610 0.737019090 C13 C 0.962255650 0.434653760 0.666233160 C14 C 0.752522610 0.379717180 0.756488390 C15 C 0.900973580 0.471325870 0.685050120 C16 C 0.731076720 0.424231510 0.643691630 C17 C 0.699183040 0.302358990 0.571206360 C18 C 0.909339950 0.289541240 0.646155780 C19 C 0.849057100 0.326277600 0.664804120 C20 C 0.966436520 0.343808590 0.646795080 C21 C 1.087631780 0.357453470 0.627295420 C22 C 1.083051370 0.456971350 0.648586750 C23 C 0.574539520 0.488009730 0.467187950 C24 C 0.579113520 0.388486610 0.445904740 C25 C 0.674841420 0.189534680 0.950028600 C26 C 0.670256140 0.289054980 0.971315590 N1 N 0.689502790 0.351567610 0.924773780 N2 N 0.697600950 0.175583880 0.887128050 N3 N 1.020310460 0.486141630 0.666126100 N4 N 1.028408820 0.310161660 0.628469190 N5 N 0.612767060 0.511010330 0.520757740 N6 N 0.620868150 0.335028830 0.483112560 O1 O 1.131104850 0.505851410 0.649784200 O2 O 1.139503000 0.323420260 0.610766100 O3 O 0.539875670 0.541946240 0.438863790 O4 O 0.548254250 0.359505070 0.399854150 O5 O 0.659529910 0.128185670 0.985987730 O6 O 0.651117980 0.310620520 1.025007400 H1 H 0.771129100 0.516280980 0.718176320 H2 H 0.726985180 0.472044510 0.833952240 H3 H 0.741819570 0.149603880 0.764975890 H4 H 0.687225950 0.554613080 0.624732920 H5 H 0.785366600 0.206867650 0.651986210 H6 H 0.898277520 0.541730400 0.700014360 H7 H 0.702066060 0.232168780 0.555759640 H8 H 0.913116440 0.219297710 0.631024620 H9 H 0.609241660 0.576809460 0.534210140 H10 H 0.623375860 0.269617680 0.468504070 H11 H 1.032206770 0.244673730 0.614315850 H12 H 1.018068350 0.551861460 0.680038800 H13 H 0.686206030 0.416862090 0.939502270 H14 H 0.700349910 0.109670140 0.873792630 #END data_TH5_00446 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.6609 _cell_length_b 18.8427 _cell_length_c 18.0817 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.720662040 0.599361510 0.116048510 C2 C 0.819075700 0.803030920 0.174541000 C3 C 0.568119570 0.579404870 0.139095370 C4 C 0.489160720 0.600605960 0.124126690 C5 C 0.743858780 0.725817620 0.094418700 C6 C 0.474570620 0.657556610 0.076089610 C7 C 0.833668520 0.746080720 0.222576690 C8 C 0.538923990 0.693366990 0.042972910 C9 C 0.753648940 0.586795480 0.038256730 C10 C 0.803050660 0.678615550 0.206243360 C11 C 0.693660690 0.704761620 0.027145930 C12 C 0.616665660 0.672096510 0.058053180 C13 C 0.820584510 0.524089970 -0.059844690 C14 C 0.631282050 0.615042000 0.106175910 C15 C 0.794127200 0.527229440 0.013642950 C16 C 0.758476200 0.668764730 0.142542020 C17 C 0.773850710 0.792577920 0.110118780 C18 C 0.764940570 0.641191530 -0.082478900 C19 C 0.739035310 0.643850070 -0.009866880 C20 C 0.805999760 0.581042110 -0.107880610 C21 C 0.874303500 0.519069670 -0.211250280 C22 C 0.890283010 0.456682120 -0.158628250 C23 C 0.911899200 0.823002220 0.307405440 C24 C 0.895906900 0.885391310 0.254787000 C25 C 0.327392950 0.645355210 0.092362290 C26 C 0.343376220 0.582971560 0.144989700 N1 N 0.423342420 0.566518780 0.155841510 N2 N 0.395078980 0.676840570 0.062788380 N3 N 0.861646850 0.465318290 -0.087469800 N4 N 0.833396600 0.575644470 -0.180521740 N5 N 0.878955350 0.758899380 0.286026980 N6 N 0.850693250 0.869218080 0.192972300 O1 O 0.925434020 0.403983510 -0.178444650 O2 O 0.896129170 0.518341340 -0.274909640 O3 O 0.950584220 0.829895530 0.363399730 O4 O 0.921259750 0.944264400 0.266947890 O5 O 0.260251470 0.665194710 0.078121690 O6 O 0.289551290 0.550841540 0.174600920 H1 H 0.732008840 0.555079080 0.153401280 H2 H 0.578759670 0.535250930 0.176362080 H3 H 0.526974950 0.737386960 0.005871270 H4 H 0.814691290 0.634886190 0.243798680 H5 H 0.682317780 0.749047370 -0.010203560 H6 H 0.805725640 0.482853290 0.050376630 H7 H 0.762903920 0.837019260 0.073301070 H8 H 0.753959560 0.684990440 -0.120114960 H9 H 0.889994040 0.718284090 0.321243440 H10 H 0.840650260 0.910855180 0.158814570 H11 H 0.823304850 0.616354040 -0.215861190 H12 H 0.872628030 0.423777570 -0.053429810 H13 H 0.432936820 0.525303870 0.190658640 H14 H 0.383600100 0.717871860 0.028220830 #END data_TH5_00447 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.3693 _cell_length_b 14.0637 _cell_length_c 25.2368 _cell_angle_alpha 90.0 _cell_angle_beta 120.2425 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.429100710 0.606812900 0.216636030 C2 C 0.062231410 0.410467340 0.127629470 C3 C 0.579122750 0.644604110 0.161909100 C4 C 0.577620810 0.680303210 0.109763920 C5 C 0.173557960 0.564708630 0.139040850 C6 C 0.444181170 0.714076680 0.060066510 C7 C 0.195667380 0.376694260 0.177327700 C8 C 0.312103480 0.712183630 0.062461530 C9 C 0.361886640 0.689579340 0.233907330 C10 C 0.318654850 0.437546790 0.207979450 C11 C 0.182140550 0.669316990 0.124660160 C12 C 0.314580700 0.676827120 0.114102510 C13 C 0.343684120 0.806499810 0.299407970 C14 C 0.448262200 0.642994400 0.163890270 C15 C 0.419591770 0.730656330 0.291231110 C16 C 0.307236480 0.530874110 0.188828010 C17 C 0.051635970 0.505130200 0.108529520 C18 C 0.152567530 0.798231970 0.191787730 C19 C 0.228202530 0.723412040 0.184120720 C20 C 0.210239590 0.840269330 0.249712080 C21 C 0.185240870 0.962374180 0.314900130 C22 C 0.331420860 0.925378840 0.369340340 C23 C 0.087148000 0.216129560 0.167899680 C24 C -0.059023580 0.253124690 0.113452820 C25 C 0.571267350 0.754087790 0.001940880 C26 C 0.717442920 0.717083150 0.056380610 N1 N 0.706341300 0.683527460 0.105397790 N2 N 0.447850800 0.748949730 0.009126600 N3 N 0.396968320 0.850437920 0.356205180 N4 N 0.138462990 0.915852070 0.259937160 N5 N 0.201211190 0.282025370 0.194756970 N6 N -0.057276090 0.347450390 0.098488390 O1 O 0.384616310 0.959720070 0.419915170 O2 O 0.116667030 1.027547110 0.320117920 O3 O 0.100592860 0.135088510 0.185712590 O4 O -0.167352040 0.202902490 0.085899830 O5 O 0.565471970 0.785333300 -0.043765540 O6 O 0.833428800 0.717489650 0.056027420 H1 H 0.532857430 0.580549960 0.255279730 H2 H 0.683016010 0.618634300 0.200132040 H3 H 0.209403140 0.738497810 0.023740780 H4 H 0.421437550 0.410691210 0.246397400 H5 H 0.078378470 0.695573230 0.086016250 H6 H 0.522809330 0.705053090 0.330002970 H7 H -0.052174480 0.530564800 0.070006380 H8 H 0.049182260 0.824910300 0.153619480 H9 H 0.296830570 0.256617420 0.230571860 H10 H -0.154370300 0.370818860 0.062522480 H11 H 0.041982050 0.941016170 0.224483930 H12 H 0.493207360 0.826821790 0.392527680 H13 H 0.803555770 0.659372260 0.140923530 H14 H 0.352348080 0.773582820 -0.027121220 #END data_TH5_00448 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.3995 _cell_length_b 10.5918 _cell_length_c 21.797 _cell_angle_alpha 90.0 _cell_angle_beta 130.6083 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.240413180 0.556159780 0.076340030 C2 C 0.614400940 0.486636480 0.139919140 C3 C 0.200842690 0.457512070 0.168300470 C4 C 0.240455150 0.448755300 0.245573190 C5 C 0.476057030 0.593102850 0.157593860 C6 C 0.348852300 0.518341370 0.309765800 C7 C 0.506004730 0.417053730 0.075725200 C8 C 0.417752570 0.596753720 0.296753340 C9 C 0.222400540 0.698572150 0.061486460 C10 C 0.381941260 0.435874010 0.052477710 C11 C 0.441026700 0.684943510 0.195142110 C12 C 0.377995370 0.604836800 0.220297920 C13 C 0.113137040 0.891464890 -0.010386320 C14 C 0.269400640 0.535126890 0.155988940 C15 C 0.114026230 0.759403490 -0.006244330 C16 C 0.367465290 0.523392280 0.093285210 C17 C 0.598851690 0.575117350 0.180934490 C18 C 0.330936090 0.898647770 0.122201800 C19 C 0.330995500 0.768284620 0.125793680 C20 C 0.221536920 0.961051130 0.053803150 C21 C 0.113979260 1.163135010 -0.017272290 C22 C -0.004766210 1.086906000 -0.087590370 C23 C 0.643528670 0.304073220 0.054490220 C24 C 0.762276660 0.380291040 0.124817970 C25 C 0.324113040 0.432538560 0.405116830 C26 C 0.205374490 0.356301940 0.334797550 N1 N 0.174823670 0.371947770 0.261268270 N2 N 0.384804780 0.506743260 0.385618560 N3 N 0.006431060 0.957445390 -0.077239380 N4 N 0.216420340 1.092243990 0.047104170 N5 N 0.525995880 0.330047800 0.036639630 N6 N 0.735971380 0.464846610 0.160987010 O1 O -0.100776840 1.137226150 -0.147496730 O2 O 0.116886690 1.276962520 -0.018589930 O3 O 0.652981090 0.227055360 0.017684760 O4 O 0.870664100 0.366761390 0.146611000 O5 O 0.361247220 0.427468230 0.472521280 O6 O 0.143591350 0.287706050 0.343618180 H1 H 0.156128070 0.502051530 0.026424720 H2 H 0.116795620 0.403250420 0.119020130 H3 H 0.501531220 0.650220400 0.346858070 H4 H 0.298669090 0.381515710 0.002704990 H5 H 0.525317770 0.739047720 0.245056230 H6 H 0.029609290 0.706423770 -0.056265260 H7 H 0.683399610 0.628495980 0.230544330 H8 H 0.414347120 0.953402550 0.171559990 H9 H 0.448633850 0.279099680 -0.009836110 H10 H 0.815164290 0.514388530 0.207228990 H11 H 0.293971920 1.143773300 0.092982420 H12 H -0.072568810 0.908472300 -0.124072100 H13 H 0.096366530 0.321109780 0.215508950 H14 H 0.462891840 0.556416440 0.432568730 #END data_TH5_00449 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 21.7906 _cell_length_b 10.8891 _cell_length_c 14.6721 _cell_angle_alpha 90.0 _cell_angle_beta 81.5104 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.183027330 1.072495500 0.736417250 C2 C 0.334356090 0.889003090 0.568539100 C3 C 0.077267510 1.082169260 0.674262260 C4 C 0.027946920 1.017733880 0.645258550 C5 C 0.238897840 0.888887100 0.674421940 C6 C 0.027947570 0.888998350 0.645258090 C7 C 0.334357160 1.017737340 0.568541520 C8 C 0.077269580 0.824563850 0.674258550 C9 C 0.184422250 1.017853240 0.832057850 C10 C 0.286223500 1.082174810 0.621930320 C11 C 0.183029360 0.834242320 0.736415870 C12 C 0.125762660 0.888882960 0.702771190 C13 C 0.186818960 1.017738570 0.995442240 C14 C 0.125761380 1.017851190 0.702773410 C15 C 0.185608780 1.082171560 0.913057650 C16 C 0.238897960 1.017854060 0.674422780 C17 C 0.286222230 0.824565710 0.621926920 C18 C 0.185617040 0.824569180 0.913056570 C19 C 0.184425240 0.888884720 0.832057400 C20 C 0.186824020 0.889003680 0.995441500 C21 C 0.189287350 0.882860480 1.163853620 C22 C 0.189284070 1.023884060 1.163853830 C23 C 0.432761500 1.023882020 0.459415050 C24 C 0.432757410 0.882856690 0.459405720 C25 C -0.072868350 0.882852760 0.585946550 C26 C -0.072866540 1.023877710 0.585940130 N1 N -0.022059230 1.078054720 0.615843730 N2 N -0.022057790 0.828676780 0.615841070 N3 N 0.188041840 1.078061270 1.078975050 N4 N 0.188054040 0.828682240 1.078972780 N5 N 0.383162650 1.078057490 0.514407090 N6 N 0.383163580 0.828682400 0.514408640 O1 O 0.190302510 1.082628080 1.233394540 O2 O 0.190297360 0.824117070 1.233396440 O3 O 0.473399590 1.082627940 0.414368190 O4 O 0.473387810 0.824110600 0.414342490 O5 O -0.114488790 0.824105670 0.561433890 O6 O -0.114482370 1.082623830 0.561413140 H1 H 0.183028540 1.172596580 0.736417260 H2 H 0.076815830 1.181824120 0.674000710 H3 H 0.076819980 0.724908990 0.673991390 H4 H 0.286663010 1.181829660 0.621441880 H5 H 0.183032660 0.734141240 0.736411690 H6 H 0.185615920 1.181826620 0.913810380 H7 H 0.286662870 0.724910770 0.621440260 H8 H 0.185632950 0.724914140 0.913807670 H9 H 0.383796520 1.171021190 0.513711520 H10 H 0.383792850 0.735718720 0.513704620 H11 H 0.188070500 0.735718390 1.080056180 H12 H 0.188058820 1.171025070 1.080057220 H13 H -0.022703450 1.171018580 0.615449480 H14 H -0.022705340 0.735712900 0.615455950 #END data_TH5_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,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 12.3446 _cell_length_b 14.8658 _cell_length_c 15.7317 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.523631800 0.492900870 0.881747530 C2 C 0.577212850 0.765161460 0.798476690 C3 C 0.362568480 0.405618670 0.813952460 C4 C 0.314274500 0.371711010 0.739987270 C5 C 0.588494050 0.604831940 0.779841740 C6 C 0.364378780 0.384384130 0.660923940 C7 C 0.527112520 0.752489370 0.877540720 C8 C 0.462827390 0.430980400 0.655742860 C9 C 0.636659880 0.451171860 0.877253480 C10 C 0.507697740 0.665297150 0.907754370 C11 C 0.616360950 0.516356430 0.735423870 C12 C 0.509931370 0.464226430 0.729058290 C13 C 0.793474480 0.370723510 0.926842000 C14 C 0.459737600 0.451528820 0.808264740 C15 C 0.689346110 0.404949940 0.941373020 C16 C 0.538300790 0.592136700 0.859047720 C17 C 0.607955270 0.690655360 0.749540850 C18 C 0.789612110 0.430316940 0.783169300 C19 C 0.686857020 0.463870510 0.798048280 C20 C 0.843582330 0.383401630 0.847781280 C21 C 1.007560770 0.301062810 0.895191750 C22 C 0.952671300 0.287177310 0.981800400 C23 C 0.513161060 0.917161690 0.900458300 C24 C 0.568035740 0.931043780 0.813842030 C25 C 0.216766810 0.302726290 0.586841850 C26 C 0.161875240 0.288849720 0.673452040 N1 N 0.216397750 0.324967450 0.742161290 N2 N 0.313454930 0.349518070 0.589004610 N3 N 0.850145530 0.323646610 0.989277090 N4 N 0.947213520 0.348209150 0.836125470 N5 N 0.497891940 0.828529720 0.924078070 N6 N 0.594951520 0.853077350 0.770924120 O1 O 0.996531910 0.247147200 1.039013600 O2 O 1.097141860 0.272587170 0.880245710 O3 O 0.485541230 0.979623850 0.944448890 O4 O 0.586121370 1.005071080 0.785665450 O5 O 0.177679010 0.274561670 0.521728550 O6 O 0.077049620 0.249132010 0.680495920 H1 H 0.484673390 0.483048720 0.943225720 H2 H 0.323114520 0.395438400 0.874842210 H3 H 0.500941780 0.440424470 0.594225030 H4 H 0.468859240 0.656226280 0.969043060 H5 H 0.655319610 0.526215740 0.673946820 H6 H 0.651278820 0.394765300 1.002803390 H7 H 0.646691280 0.701204030 0.688423610 H8 H 0.829123300 0.439762110 0.722196550 H9 H 0.461642810 0.820439650 0.981297660 H10 H 0.631053380 0.863288320 0.713950620 H11 H 0.984435320 0.356827210 0.779360860 H12 H 0.815003230 0.313963970 1.046700730 H13 H 0.179243100 0.315298600 0.798801700 H14 H 0.348669220 0.358142760 0.531457580 #END data_TH5_00451 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 17.7833 _cell_length_b 14.9827 _cell_length_c 12.0026 _cell_angle_alpha 90.0 _cell_angle_beta 54.3715 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.279037270 0.355811230 0.326686940 C2 C 0.517233770 0.363010620 0.336261880 C3 C 0.300941040 0.289087260 0.109312840 C4 C 0.325578680 0.215164430 0.022981180 C5 C 0.391202500 0.286533160 0.355516300 C6 C 0.352478730 0.135235630 0.051107540 C7 C 0.490332710 0.442939730 0.308140550 C8 C 0.354771990 0.129146990 0.165592190 C9 C 0.203708860 0.316545900 0.466454450 C10 C 0.413307700 0.444421230 0.303756530 C11 C 0.328822430 0.207886190 0.378741220 C12 C 0.330350180 0.202428860 0.250258710 C13 C 0.055547520 0.307363900 0.684869610 C14 C 0.303399700 0.282501570 0.222083040 C15 C 0.116804300 0.351961830 0.560669600 C16 C 0.364253980 0.366606190 0.327340860 C17 C 0.467138120 0.284476240 0.360032890 C18 C 0.170634140 0.192027770 0.616959580 C19 C 0.230658320 0.236474150 0.494634660 C20 C 0.082449070 0.227438710 0.713001000 C21 C -0.069014820 0.214228160 0.939444660 C22 C -0.098483080 0.301784470 0.908629990 C23 C 0.618972630 0.525516740 0.287007420 C24 C 0.648447270 0.437954600 0.317801160 C25 C 0.376626130 0.062093740 -0.152829510 C26 C 0.347165230 0.149655040 -0.183646830 N1 N 0.324310930 0.218229320 -0.092013420 N2 N 0.376421590 0.063396790 -0.037531020 N3 N -0.032819780 0.340157210 0.783342510 N4 N 0.019294100 0.185331790 0.837839230 N5 N 0.542177070 0.519455500 0.285131630 N6 N 0.594283150 0.364624090 0.339618310 O1 O -0.173829790 0.334378430 0.988746100 O2 O -0.119816960 0.173870280 1.045221590 O3 O 0.660334880 0.594515960 0.266024880 O4 O 0.714372140 0.434000890 0.322457030 O5 O 0.398364550 -0.002999730 -0.224776540 O6 O 0.344367790 0.157515050 -0.281276860 H1 H 0.258121410 0.417962850 0.304818390 H2 H 0.280216660 0.350650070 0.086626050 H3 H 0.375699380 0.066964300 0.186445820 H4 H 0.393065950 0.506646780 0.281894160 H5 H 0.349743490 0.145738120 0.400609990 H6 H 0.095297340 0.413790850 0.539898210 H7 H 0.488541090 0.222955020 0.381719510 H8 H 0.190777470 0.130115640 0.639742350 H9 H 0.523582380 0.577681630 0.264703150 H10 H 0.614544470 0.307408870 0.359794300 H11 H 0.037736570 0.127552400 0.859598850 H12 H -0.053225820 0.397817010 0.764479660 H13 H 0.305046010 0.275506720 -0.113656000 H14 H 0.395997160 0.005232380 -0.018544300 #END data_TH5_00452 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 21.9438 _cell_length_b 21.9438 _cell_length_c 21.9438 _cell_angle_alpha 116.7154 _cell_angle_beta 116.7154 _cell_angle_gamma 116.7154 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.067437430 0.587289320 0.653563760 C2 C -0.200950300 0.491677130 0.574588220 C3 C 0.249314430 0.798371180 0.783753780 C4 C 0.346601020 0.920761570 0.892113570 C5 C -0.010694860 0.592233400 0.704474940 C6 C 0.369886860 0.965466520 0.981077960 C7 C -0.224238720 0.446968610 0.485622550 C8 C 0.295908590 0.887828020 0.961774270 C9 C 0.089237710 0.548974760 0.693186600 C10 C -0.139971680 0.475276240 0.506545080 C11 C 0.110531350 0.670024460 0.818210620 C12 C 0.200079090 0.767158620 0.854565610 C13 C 0.109589720 0.451121830 0.696427340 C14 C 0.176752560 0.722372920 0.765441320 C15 C 0.087685660 0.478110370 0.650307710 C16 C -0.034023910 0.547446560 0.615349640 C17 C -0.093370730 0.564739820 0.684572510 C18 C 0.134268350 0.567554190 0.828318040 C19 C 0.112561420 0.593756650 0.782308900 C20 C 0.132867360 0.495819270 0.785385460 C21 C 0.154948540 0.397059530 0.792899020 C22 C 0.129444660 0.348091910 0.695446200 C23 C -0.421452160 0.341202690 0.347564380 C24 C -0.395935880 0.390188610 0.445027760 C25 C 0.546032170 1.172053250 1.115799450 C26 C 0.520517760 1.123080380 1.018338710 N1 N 0.422509430 1.001222870 0.915145060 N2 N 0.467616600 1.087823030 1.087480650 N3 N 0.109077100 0.380128670 0.656359770 N4 N 0.154164890 0.466710810 0.828681960 N5 N -0.332412230 0.374629420 0.377570190 N6 N -0.287303990 0.461227040 0.549904650 O1 O 0.127474960 0.286029050 0.656197790 O2 O 0.174246960 0.375809360 0.834853820 O3 O -0.513060160 0.277994130 0.251707260 O4 O -0.466279090 0.367803690 0.430375350 O5 O 0.628915120 1.276874990 1.210261320 O6 O 0.582136670 1.187100880 1.031597920 H1 H 0.049327830 0.552525330 0.584385320 H2 H 0.232072600 0.764677810 0.715470040 H3 H 0.314715420 0.923348310 1.031224510 H4 H -0.158874350 0.440207020 0.437078920 H5 H 0.128632060 0.704783200 0.887382950 H6 H 0.069759740 0.443058910 0.581458810 H7 H -0.076221850 0.598881650 0.752841940 H8 H 0.152379560 0.601702910 0.897194720 H9 H -0.350490570 0.341674320 0.312464140 H10 H -0.271742650 0.492851250 0.613293140 H11 H 0.171114980 0.498344110 0.892946690 H12 H 0.092393440 0.347195040 0.592134770 H13 H 0.406809270 0.970254670 0.851733670 H14 H 0.485556570 1.121422050 1.152563080 #END data_TH5_00453 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 14.3237 _cell_length_b 21.4812 _cell_length_c 16.2312 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.731042100 0.073121300 0.819482520 C2 C 0.794970090 0.153000370 0.582849910 C3 C 0.628629810 -0.026951070 0.821690910 C4 C 0.617975280 -0.089117810 0.797292990 C5 C 0.817008670 0.076569390 0.689397480 C6 C 0.687279520 -0.118052320 0.749836750 C7 C 0.725668760 0.181936320 0.630306350 C8 C 0.767309140 -0.084849850 0.726726710 C9 C 0.825963260 0.071485440 0.862470060 C10 C 0.702059430 0.157893140 0.707805890 C11 C 0.859304800 0.019572390 0.731653700 C12 C 0.777262480 -0.023509730 0.751067980 C13 C 0.937934950 0.089658410 0.970269140 C14 C 0.707833830 0.005476690 0.798611420 C15 C 0.846817610 0.094962570 0.939643990 C16 C 0.747580500 0.105556630 0.736939010 C17 C 0.840739210 0.099990530 0.612841810 C18 C 0.985500320 0.037070360 0.844680330 C19 C 0.895394150 0.042500700 0.814927050 C20 C 1.007240940 0.060728030 0.922811270 C21 C 1.125898070 0.078099520 1.031709270 C22 C 1.049977070 0.109793520 1.083696100 C23 C 0.699722810 0.262082780 0.522707570 C24 C 0.775634710 0.230380780 0.470716830 C25 C 0.597885430 -0.216906720 0.746235810 C26 C 0.521961840 -0.185208440 0.798216790 N1 N 0.539523100 -0.123907510 0.818869640 N2 N 0.673773580 -0.179957520 0.726939280 N3 N 0.962674870 0.112518880 1.047642360 N4 N 1.096931820 0.056478440 0.955707790 N5 N 0.681960400 0.234558180 0.598045670 N6 N 0.816211940 0.178508750 0.506119360 O1 O 1.065983450 0.130741370 1.151251630 O2 O 1.205150340 0.072633040 1.055960080 O3 O 0.658761330 0.307816340 0.499005250 O4 O 0.797909480 0.249697850 0.403695510 O5 O 0.591222620 -0.270353960 0.724010770 O6 O 0.452039770 -0.212244690 0.819291920 H1 H 0.677153740 0.095621470 0.856382260 H2 H 0.574568550 -0.004988590 0.858423410 H3 H 0.820542690 -0.107683580 0.689983270 H4 H 0.648308840 0.180643610 0.744050200 H5 H 0.913192670 -0.002924090 0.694749460 H6 H 0.793682300 0.117441690 0.976878080 H7 H 0.894288010 0.077944630 0.575615440 H8 H 1.039666190 0.014759660 0.808438450 H9 H 0.631772970 0.255961110 0.631612040 H10 H 0.866109590 0.158116970 0.471143540 H11 H 1.147720900 0.035704750 0.922153450 H12 H 0.913370020 0.133535290 1.082625420 H13 H 0.488873700 -0.103636980 0.853120170 H14 H 0.723222030 -0.201478900 0.692658700 #END data_TH5_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 11.9939 _cell_length_b 27.8487 _cell_length_c 20.2923 _cell_angle_alpha 90.0 _cell_angle_beta 99.6646 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.256387620 0.661523600 0.943780150 C2 C 0.239375440 0.605007770 0.744866810 C3 C 0.119195300 0.625376860 1.017347490 C4 C 0.082380630 0.584597740 1.047988670 C5 C 0.295772560 0.600460240 0.864184900 C6 C 0.133137770 0.539937230 1.041152840 C7 C 0.188622010 0.649668650 0.751701720 C8 C 0.220759990 0.536008910 1.003667100 C9 C 0.383148440 0.661321290 0.971166310 C10 C 0.191628960 0.669750130 0.815290330 C11 C 0.350324700 0.578869720 0.931128040 C12 C 0.256571710 0.576437700 0.973589780 C13 C 0.562945610 0.693322890 1.022888460 C14 C 0.205724350 0.621179120 0.980439110 C15 C 0.446902480 0.699518900 1.000227630 C16 C 0.244925080 0.645201290 0.871032470 C17 C 0.293193360 0.580380090 0.801612780 C18 C 0.548472680 0.610154110 0.986542780 C19 C 0.433998890 0.616580560 0.964316040 C20 C 0.613704910 0.648663690 1.016048680 C21 C 0.801405940 0.679558020 1.069048860 C22 C 0.745802060 0.728480740 1.076539370 C23 C 0.128135170 0.656451400 0.629029040 C24 C 0.183725240 0.607524420 0.621541960 C25 C 0.008349870 0.500137150 1.110444820 C26 C -0.047258660 0.549060380 1.117928700 N1 N -0.004495880 0.586841050 1.085724530 N2 N 0.093825670 0.500327390 1.072481860 N3 N 0.631061300 0.730630890 1.052540320 N4 N 0.729390360 0.644119720 1.039288200 N5 N 0.136029140 0.672899400 0.693897060 N6 N 0.234353850 0.586387410 0.680656380 O1 O 0.799146890 0.762497270 1.101676720 O2 O 0.901070260 0.672814360 1.087956470 O3 O 0.081015220 0.678755810 0.581359490 O4 O 0.182906870 0.589063660 0.567635670 O5 O -0.021034030 0.464200890 1.136057810 O6 O -0.122980000 0.553883010 1.149771090 H1 H 0.216920980 0.696250720 0.949093860 H2 H 0.079338480 0.659780900 1.022951870 H3 H 0.259481220 0.501268420 0.998685600 H4 H 0.152077030 0.704342690 0.820031720 H5 H 0.389789590 0.544142970 0.925808950 H6 H 0.408436690 0.734237560 1.005760500 H7 H 0.332227010 0.545829270 0.795771580 H8 H 0.588593580 0.575730630 0.981485140 H9 H 0.099009880 0.705181490 0.698043030 H10 H 0.270629070 0.554165260 0.674931980 H11 H 0.767236020 0.612081570 1.034694860 H12 H 0.595599220 0.763094150 1.057817800 H13 H -0.041978740 0.618848180 1.091100210 H14 H 0.129657390 0.467833870 1.067991810 #END data_TH5_00455 loop_ _symmetry_equiv_pos_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 15.7766 _cell_length_b 15.2755 _cell_length_c 12.1076 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.750775200 0.889025840 0.759906540 C2 C 0.641060200 1.116530720 0.913566530 C3 C 0.673376770 0.824637300 0.588323810 C4 C 0.643801910 0.838025050 0.480511690 C5 C 0.721238640 1.045976600 0.769929870 C6 C 0.656005690 0.919085190 0.428617030 C7 C 0.628858640 1.035472210 0.965463580 C8 C 0.697794630 0.986842990 0.484481320 C9 C 0.844301130 0.913659280 0.748857090 C10 C 0.663172240 0.959285740 0.919035940 C11 C 0.773360610 1.039045890 0.663865450 C12 C 0.726777730 0.973072840 0.590873090 C13 C 0.995237180 0.897045190 0.767586520 C14 C 0.714553390 0.891865580 0.642860700 C15 C 0.913026460 0.864887100 0.784090550 C16 C 0.709013420 0.964771170 0.821919080 C17 C 0.687590140 1.121491650 0.815186630 C18 C 0.937447590 1.027094400 0.680259450 C19 C 0.856527440 0.994867580 0.696872270 C20 C 1.007441430 0.978107690 0.715699160 C21 C 1.163592010 0.964771660 0.732564690 C22 C 1.150222630 0.875972620 0.789408650 C23 C 0.545656800 1.104407340 1.115964280 C24 C 0.559016620 1.193203940 1.059106950 C25 C 0.583624990 0.867389580 0.258854710 C26 C 0.570250280 0.778593560 0.315706790 N1 N 0.601896850 0.772481710 0.421852800 N2 N 0.625535620 0.929506380 0.321326050 N3 N 1.066681000 0.850529700 0.801499060 N4 N 1.090322170 1.007561650 0.700989160 N5 N 0.582153470 1.033600840 1.063193880 N6 N 0.605795750 1.190622910 0.962667830 O1 O 1.208891160 0.831880660 0.821078160 O2 O 1.233398740 0.994651470 0.716859540 O3 O 0.505985990 1.097481200 1.200776990 O4 O 0.530467530 1.260254980 1.096542630 O5 O 0.559047690 0.881443960 0.166109010 O6 O 0.534522310 0.718671520 0.270330850 H1 H 0.741285870 0.825996860 0.800261080 H2 H 0.663606470 0.761639150 0.627747420 H3 H 0.706914050 1.049344240 0.443562350 H4 H 0.653355020 0.896862280 0.959869660 H5 H 0.782846930 1.102078110 0.623517800 H6 H 0.904273820 0.802058950 0.824343570 H7 H 0.696669280 1.184566230 0.775676900 H8 H 0.947589570 1.089769570 0.640180870 H9 H 0.572815130 0.975533390 1.101623400 H10 H 0.614074650 1.249624730 0.926138460 H11 H 1.100136010 1.065987040 0.663639160 H12 H 1.058867890 0.791884210 0.839100600 H13 H 0.592603630 0.713592670 0.458257900 H14 H 0.633876080 0.987685640 0.282775720 #END data_TH5_00456 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 12.3814 _cell_length_b 32.5129 _cell_length_c 14.9759 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.447242380 0.909253180 0.479855400 C2 C 0.364212790 0.836776540 0.249264290 C3 C 0.291828600 0.948683950 0.559651420 C4 C 0.192763230 0.946633100 0.604670810 C5 C 0.371920490 0.848145240 0.407848720 C6 C 0.143148790 0.908464950 0.619264470 C7 C 0.413830190 0.874943610 0.234669980 C8 C 0.192546060 0.872307960 0.588851680 C9 C 0.516903760 0.879927390 0.535066450 C10 C 0.442572200 0.899798320 0.307321710 C11 C 0.355420330 0.838614530 0.506862970 C12 C 0.290316980 0.874611060 0.544475900 C13 C 0.671851970 0.857467670 0.618800080 C14 C 0.340022150 0.912848140 0.529857470 C15 C 0.618529770 0.887879380 0.569282080 C16 C 0.421625210 0.886381750 0.393228210 C17 C 0.343285340 0.823422110 0.336526130 C18 C 0.519256780 0.811502290 0.598476720 C19 C 0.467201770 0.841689520 0.549684010 C20 C 0.622241720 0.819298560 0.633388800 C21 C 0.779629190 0.794363300 0.720389830 C22 C 0.833976710 0.836175400 0.704405780 C23 C 0.408229290 0.865007160 0.070520950 C24 C 0.353865540 0.823197720 0.086508320 C25 C -0.010980450 0.941504630 0.697039700 C26 C 0.043366240 0.983316660 0.681046510 N1 N 0.140739600 0.981808610 0.636066760 N2 N 0.044628320 0.907871970 0.664335500 N3 N 0.774340210 0.863887570 0.654767510 N4 N 0.678239150 0.789947680 0.683025030 N5 N 0.433114780 0.886997330 0.146758370 N6 N 0.337008030 0.813061110 0.175029570 O1 O 0.922583910 0.844047540 0.733381550 O2 O 0.822950690 0.767404250 0.762695200 O3 O 0.427596840 0.877566030 -0.003629900 O4 O 0.327929060 0.800926320 0.025677010 O5 O -0.096298860 0.938482800 0.735506450 O6 O 0.003320700 1.015130390 0.706180670 H1 H 0.485822460 0.938931230 0.468505750 H2 H 0.329559520 0.978385670 0.548701200 H3 H 0.153459830 0.842917700 0.600491760 H4 H 0.480942560 0.929292040 0.295293360 H5 H 0.316840670 0.808935820 0.518205560 H6 H 0.657647160 0.917323240 0.558374210 H7 H 0.304844540 0.793823090 0.347093040 H8 H 0.481566980 0.781851750 0.610154110 H9 H 0.468898500 0.914482870 0.135170210 H10 H 0.301123120 0.785424480 0.184520270 H11 H 0.643439210 0.762236510 0.694118760 H12 H 0.811196060 0.891301020 0.644781640 H13 H 0.175583830 1.009595720 0.626012030 H14 H 0.007821400 0.880534130 0.675367600 #END data_TH5_00457 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.5702 _cell_length_b 12.2335 _cell_length_c 12.4873 _cell_angle_alpha 90.0 _cell_angle_beta 104.4514 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.188485990 0.281990170 0.435368840 C2 C 0.408491260 0.189534580 0.618429440 C3 C 0.086140100 0.296977220 0.544033550 C4 C 0.061967190 0.346848630 0.629892420 C5 C 0.309295440 0.319928780 0.562064560 C6 C 0.105948200 0.426939760 0.695553410 C7 C 0.364512210 0.109444580 0.552766330 C8 C 0.174148960 0.457240680 0.675426400 C9 C 0.202698960 0.380897010 0.368690990 C10 C 0.292460050 0.135067680 0.491450520 C11 C 0.269883300 0.430215390 0.556888920 C12 C 0.197586960 0.407602690 0.590520360 C13 C 0.195141510 0.491849570 0.207225040 C14 C 0.153525720 0.327368380 0.524739280 C15 C 0.176957910 0.395853570 0.255808920 C16 C 0.265236080 0.239693480 0.496284780 C17 C 0.380466890 0.295335640 0.622846600 C18 C 0.264971600 0.556113220 0.387194550 C19 C 0.246761840 0.461131680 0.434469620 C20 C 0.239126600 0.571937440 0.272883780 C21 C 0.233387990 0.690057000 0.109525720 C22 C 0.185206420 0.602322370 0.037598810 C23 C 0.464709630 -0.028705780 0.607773960 C24 C 0.512885170 0.059028100 0.679714350 C25 C 0.013640320 0.450744090 0.807037270 C26 C -0.034536360 0.363000980 0.735113670 N1 N -0.005468150 0.319234430 0.652864470 N2 N 0.079729250 0.474380320 0.780060230 N3 N 0.170646930 0.511011490 0.093877120 N4 N 0.255855150 0.666151860 0.221067700 N5 N 0.394641470 0.005286950 0.550847740 N6 N 0.479837140 0.160434280 0.678038160 O1 O 0.161902550 0.612970210 -0.061111490 O2 O 0.250213430 0.773805280 0.070741330 O3 O 0.486884380 -0.120714240 0.601802950 O4 O 0.575192650 0.040109800 0.733689390 O5 O -0.005262860 0.495523610 0.881757650 O6 O -0.093573810 0.334670370 0.749919040 H1 H 0.154289290 0.219712320 0.384312210 H2 H 0.051671460 0.235070100 0.493686480 H3 H 0.207773550 0.519327470 0.726740640 H4 H 0.258871560 0.072467490 0.440882820 H5 H 0.304084640 0.492487660 0.607947380 H6 H 0.142873620 0.334367150 0.204238160 H7 H 0.414970310 0.356735080 0.673933470 H8 H 0.298986920 0.618619620 0.437278080 H9 H 0.363540450 -0.053409890 0.503799400 H10 H 0.512251180 0.217407690 0.725831640 H11 H 0.287564900 0.724723530 0.267412050 H12 H 0.138838160 0.453908540 0.045391050 H13 H -0.037830050 0.261514870 0.606156080 H14 H 0.110882680 0.532342560 0.828175970 #END data_TH5_00458 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.8471 _cell_length_b 7.4952 _cell_length_c 33.5525 _cell_angle_alpha 90.0 _cell_angle_beta 31.5032 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.465126730 0.810009460 0.378389790 C2 C 0.732200780 0.486687430 0.177114860 C3 C 0.224667960 0.710678540 0.500547360 C4 C 0.134490620 0.578338170 0.555680320 C5 C 0.600640550 0.546103730 0.300997420 C6 C 0.175510940 0.417760900 0.552256790 C7 C 0.691185160 0.647265840 0.180536480 C8 C 0.306751530 0.389354040 0.493695550 C9 C 0.534053910 0.837043930 0.383441860 C10 C 0.604296340 0.757672930 0.244717410 C11 C 0.541045170 0.512826090 0.372052740 C12 C 0.395106180 0.520673060 0.439512890 C13 C 0.622123390 0.999525420 0.394534660 C14 C 0.354011360 0.681542040 0.442943520 C15 C 0.557200130 0.997893100 0.390654830 C16 C 0.559548170 0.706970400 0.304426230 C17 C 0.686374760 0.436342560 0.237869530 C18 C 0.639296130 0.676577900 0.383795880 C19 C 0.575153050 0.676177170 0.380009310 C20 C 0.663151950 0.838950770 0.391105810 C21 C 0.755837420 0.998913570 0.402388380 C22 C 0.710896470 1.174816740 0.406141750 C23 C 0.824898210 0.593555070 0.052992840 C24 C 0.869820720 0.417637240 0.049247500 C25 C -0.048842440 0.303843920 0.668290060 C26 C -0.093777320 0.479744630 0.672036790 N1 N 0.003018950 0.600881140 0.614919710 N2 N 0.082480300 0.289819830 0.608287480 N3 N 0.647905990 1.157911540 0.401814400 N4 N 0.727388810 0.846854350 0.395169230 N5 N 0.739248110 0.692054440 0.118800570 N6 N 0.818709690 0.381000620 0.112169400 O1 O 0.729644620 1.317307070 0.412428280 O2 O 0.812005570 0.994855130 0.405561560 O3 O 0.862217710 0.641504000 0.001817150 O4 O 0.944553690 0.319013740 -0.005044120 O5 O -0.123566920 0.186675450 0.714696010 O6 O -0.205937280 0.509118290 0.721559790 H1 H 0.433233630 0.934870240 0.381049740 H2 H 0.191902890 0.834510230 0.503717850 H3 H 0.337494190 0.264573950 0.491563970 H4 H 0.573148480 0.881701350 0.246796470 H5 H 0.572944920 0.387963340 0.369386990 H6 H 0.525844800 1.122944340 0.393360190 H7 H 0.718736580 0.311766000 0.234648320 H8 H 0.671463680 0.553024010 0.381191440 H9 H 0.710504530 0.807623790 0.120450230 H10 H 0.849195360 0.264644610 0.108880580 H11 H 0.757594980 0.731975340 0.392770460 H12 H 0.618869920 1.274946760 0.404358200 H13 H -0.028056280 0.716144760 0.618132550 H14 H 0.110645860 0.173175580 0.606561830 #END data_TH5_00459 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 20.9668 _cell_length_b 10.7533 _cell_length_c 27.665 _cell_angle_alpha 90.0 _cell_angle_beta 151.3515 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.843069970 0.074554420 0.009815620 C2 C 0.645446740 0.296891120 -0.013954310 C3 C 0.932187350 0.188013340 -0.007448610 C4 C 1.016343360 0.279434720 0.029349030 C5 C 0.841700470 0.221339120 0.076416470 C6 C 1.095900350 0.351302480 0.113109820 C7 C 0.565889690 0.225021100 -0.097713500 C8 C 1.091381410 0.331826660 0.160158450 C9 C 0.940179790 -0.003572730 0.104165560 C10 C 0.624989050 0.150921070 -0.094109980 C11 C 0.990306020 0.207561600 0.164832680 C12 C 1.008038080 0.241405560 0.123347680 C13 C 1.048439460 -0.189092150 0.204680760 C14 C 0.928339320 0.169406200 0.039436750 C15 C 0.954069390 -0.131483370 0.112112190 C16 C 0.761999750 0.149341380 -0.007494860 C17 C 0.784189920 0.294737620 0.073500540 C18 C 1.113255310 0.012322440 0.279717290 C19 C 1.019877700 0.068423990 0.188077330 C20 C 1.127990110 -0.117226470 0.288439810 C21 C 1.243313880 -0.305087970 0.395970100 C22 C 1.156166200 -0.383814130 0.304214680 C23 C 0.359872040 0.299513960 -0.194778590 C24 C 0.447024170 0.378254790 -0.103025760 C25 C 1.190306370 0.468106510 0.106612800 C26 C 1.103146700 0.389384740 0.014851060 N1 N 1.024011330 0.301989790 -0.015101630 N2 N 1.178122360 0.441209150 0.147153070 N3 N 1.066476670 -0.317649010 0.216784490 N4 N 1.220574660 -0.178434420 0.379037370 N5 N 0.428309500 0.230006940 -0.183125810 N6 N 0.582422310 0.369220190 -0.020870200 O1 O 1.165912780 -0.495596840 0.308743740 O2 O 1.325679690 -0.351281010 0.476945370 O3 O 0.240069300 0.298877000 -0.271423490 O4 O 0.399829950 0.443230590 -0.103233080 O5 O 1.263999940 0.547737220 0.140486850 O6 O 1.104214120 0.403438080 -0.027731430 H1 H 0.781206260 0.018671730 -0.055315060 H2 H 0.871009790 0.132883540 -0.072333080 H3 H 1.153370050 0.387968300 0.224950030 H4 H 0.562498790 0.095637260 -0.159366320 H5 H 1.052161030 0.263446930 0.229959600 H6 H 0.892986420 -0.187969730 0.047735790 H7 H 0.844872210 0.350717390 0.137925120 H8 H 1.175332770 0.067100160 0.345017900 H9 H 0.369560700 0.178602910 -0.244207160 H10 H 0.638576210 0.421623130 0.039017260 H11 H 1.278742660 -0.127767550 0.440189790 H12 H 1.009740510 -0.370776410 0.156962970 H13 H 0.967128570 0.250833720 -0.075664680 H14 H 1.236152870 0.493839820 0.207569650 #END data_TH5_00460 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 24.5505 _cell_length_b 12.1482 _cell_length_c 8.8819 _cell_angle_alpha 66.0911 _cell_angle_beta 117.6537 _cell_angle_gamma 72.3752 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.736034270 0.418006550 0.556580170 C2 C 0.779198840 0.657908450 0.787784450 C3 C 0.754059510 0.178177440 0.812861710 C4 C 0.731926810 0.116291380 0.923084450 C5 C 0.700642470 0.590543510 0.626286630 C6 C 0.674887260 0.209600390 0.905651990 C7 C 0.836237040 0.564604980 0.805210290 C8 C 0.639922600 0.364891660 0.777984600 C9 C 0.658428540 0.544209730 0.316575150 C10 C 0.825203460 0.483888800 0.732514000 C11 C 0.630470630 0.590696140 0.524318100 C12 C 0.662113950 0.425036140 0.669752600 C13 C 0.567165050 0.692252910 -0.080817830 C14 C 0.719255490 0.331558960 0.687212930 C15 C 0.641706460 0.570941570 0.128281890 C16 C 0.757784500 0.497068400 0.643748730 C17 C 0.711064100 0.670600350 0.697638950 C18 C 0.527570670 0.757666360 0.093392670 C19 C 0.601286220 0.637691540 0.299108800 C20 C 0.510126830 0.785568620 -0.098253870 C21 C 0.413383960 0.942522390 -0.508684380 C22 C 0.475867670 0.840302310 -0.489584760 C23 C 0.919873860 0.629703270 0.972449750 C24 C 0.857393010 0.731904180 0.953379220 C25 C 0.685295850 -0.007934060 1.148022380 C26 C 0.747784930 -0.110152430 1.167133230 N1 N 0.765164570 -0.037535190 1.051873880 N2 N 0.654672370 0.143215590 1.018108990 N3 N 0.547258340 0.724173340 -0.275812070 N4 N 0.436767580 0.904943380 -0.309588710 N5 N 0.903100780 0.555370410 0.895938360 N6 N 0.792607380 0.736121970 0.862164180 O1 O 0.463073020 0.860697190 -0.650762530 O2 O 0.348530280 1.048060590 -0.685768710 O3 O 0.979307360 0.615863630 1.049079990 O4 O 0.864775980 0.803196130 1.014146260 O5 O 0.664702480 -0.057022310 1.240534480 O6 O 0.779259220 -0.244405370 1.275585930 H1 H 0.780387140 0.345454690 0.570134320 H2 H 0.798270900 0.104956080 0.827436140 H3 H 0.595827750 0.436129820 0.765580710 H4 H 0.869720370 0.411968030 0.746754700 H5 H 0.586121000 0.663251930 0.510769550 H6 H 0.685440460 0.499386080 0.139949900 H7 H 0.667270350 0.743144080 0.684884350 H8 H 0.482997340 0.830585390 0.078066100 H9 H 0.944808040 0.488444230 0.909581280 H10 H 0.751938070 0.803941930 0.850654440 H11 H 0.394972590 0.973306260 -0.324813140 H12 H 0.587844650 0.657774460 -0.265856320 H13 H 0.806447300 -0.106347910 1.066053650 H14 H 0.613568760 0.209166870 1.007092320 #END data_TH5_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,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 11.9532 _cell_length_b 13.1839 _cell_length_c 18.6876 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.651724970 0.718199930 0.446627260 C2 C 0.483534590 0.790257390 0.249355510 C3 C 0.536755990 0.732946430 0.564448440 C4 C 0.443883510 0.700912060 0.604231360 C5 C 0.523672650 0.679402660 0.348314060 C6 C 0.370614250 0.628233620 0.575918680 C7 C 0.556805940 0.862934240 0.277666030 C8 C 0.390138930 0.587516010 0.507792780 C9 C 0.709402340 0.617469820 0.429899480 C10 C 0.613751410 0.843449930 0.341748900 C11 C 0.516124240 0.583693320 0.394227590 C12 C 0.481998240 0.619560880 0.468889680 C13 C 0.861004060 0.498030490 0.421812240 C14 C 0.555401170 0.692369190 0.497254160 C15 C 0.821198540 0.594599420 0.440049580 C16 C 0.597074420 0.752211730 0.376676810 C17 C 0.467130540 0.698016090 0.285096010 C18 C 0.674589330 0.449170920 0.383387840 C19 C 0.636001900 0.544660640 0.401533050 C20 C 0.787737560 0.425354150 0.393494970 C21 C 0.940571060 0.298835470 0.383841490 C22 C 1.020832190 0.378450520 0.414859440 C23 C 0.518880530 0.980593960 0.176977610 C24 C 0.438605600 0.900982080 0.145967500 C25 C 0.252216480 0.633660720 0.684854620 C26 C 0.332475330 0.713283190 0.715867630 N1 N 0.421226920 0.739376340 0.672201400 N2 N 0.279293070 0.598589860 0.617355800 N3 N 0.972877060 0.471053350 0.430959470 N4 N 0.830949390 0.330269680 0.376102070 N5 N 0.570582330 0.953631810 0.240323670 N6 N 0.428653660 0.812843650 0.185479110 O1 O 1.118818540 0.360805530 0.424349030 O2 O 0.971686910 0.214857240 0.367501780 O3 O 0.535226750 1.060902880 0.147757180 O4 O 0.388062170 0.914969040 0.090916610 O5 O 0.171321390 0.604186970 0.717466290 O6 O 0.318440530 0.750153600 0.774314370 H1 H 0.708697740 0.774713480 0.468640580 H2 H 0.592963140 0.789244410 0.586858890 H3 H 0.332905990 0.531296440 0.486368230 H4 H 0.670283510 0.900221930 0.363209670 H5 H 0.459150340 0.527184400 0.372209570 H6 H 0.878613160 0.650309410 0.461933130 H7 H 0.410228750 0.642264690 0.262722540 H8 H 0.618571320 0.392362540 0.361429000 H9 H 0.623232110 1.006845570 0.260111080 H10 H 0.375473250 0.761094800 0.164381880 H11 H 0.779045510 0.276994570 0.355603020 H12 H 1.026792170 0.522746760 0.451349840 H13 H 0.473388630 0.791928130 0.693351610 H14 H 0.225641290 0.546166320 0.597619350 #END data_TH5_00462 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 21.5028 _cell_length_b 12.312 _cell_length_c 16.6081 _cell_angle_alpha 90.0 _cell_angle_beta 137.7257 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.280838130 0.326450240 0.312360740 C2 C 0.243653840 0.668668970 0.234470670 C3 C 0.273693140 0.197812010 0.181310060 C4 C 0.310442260 0.168907470 0.141449920 C5 C 0.334473830 0.505030340 0.319340970 C6 C 0.385299450 0.226939470 0.181177610 C7 C 0.168797970 0.610639240 0.194746630 C8 C 0.423483800 0.313938520 0.260803820 C9 C 0.366558850 0.322563260 0.448236240 C10 C 0.177088720 0.499053610 0.217636280 C11 C 0.419377100 0.433852430 0.385885220 C12 C 0.386787690 0.341924580 0.299691910 C13 C 0.458779890 0.273915130 0.651589820 C14 C 0.311796400 0.283786250 0.259894280 C15 C 0.374845940 0.269424230 0.529184170 C16 C 0.259482040 0.446894930 0.279542710 C17 C 0.326882760 0.615177130 0.297129930 C18 C 0.524634370 0.385556990 0.608683250 C19 C 0.441550770 0.380703480 0.488036960 C20 C 0.533635140 0.331952930 0.691319090 C21 C 0.632199760 0.284513970 0.902786210 C22 C 0.550197990 0.220939310 0.859264850 C23 C 0.071685300 0.776604500 0.105427590 C24 C 0.153685270 0.840172810 0.148934660 C25 C 0.387388920 0.111261500 0.060918610 C26 C 0.305380920 0.047695250 0.017391060 N1 N 0.274633120 0.082962730 0.062249560 N2 N 0.419640430 0.195379310 0.139205300 N3 N 0.470819340 0.221821110 0.736922550 N4 N 0.615824090 0.334252710 0.813884300 N5 N 0.087323690 0.667139240 0.132759040 N6 N 0.232331920 0.779552480 0.209718870 O1 O 0.555263140 0.173728650 0.927673180 O2 O 0.705585900 0.290251770 1.007449850 O3 O -0.001092740 0.819799760 0.051219190 O4 O 0.149220120 0.936325470 0.130960470 O5 O 0.420921520 0.088852120 0.028584740 O6 O 0.270583480 -0.027666510 -0.051216840 H1 H 0.222630540 0.281328670 0.281470000 H2 H 0.215741160 0.152357910 0.150014320 H3 H 0.481423390 0.358333230 0.291009370 H4 H 0.118722630 0.454885480 0.186490890 H5 H 0.477580860 0.478981500 0.416772990 H6 H 0.317323950 0.224272390 0.499365340 H7 H 0.384412810 0.660854190 0.327494580 H8 H 0.583004260 0.430261940 0.640373970 H9 H 0.032668450 0.626317920 0.103516310 H10 H 0.285787150 0.822539320 0.237840900 H11 H 0.670491990 0.375836510 0.843921560 H12 H 0.417372410 0.179594150 0.709581010 H13 H 0.220557960 0.040304750 0.032761360 H14 H 0.473685550 0.236525770 0.167104310 #END data_TH5_00463 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 13.1121 _cell_length_b 19.5945 _cell_length_c 11.9171 _cell_angle_alpha 90.0 _cell_angle_beta 107.8256 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.818113880 0.320645150 0.339043910 C2 C 0.599899710 0.267339600 0.531225190 C3 C 0.988217340 0.390102510 0.450292300 C4 C 1.082864180 0.393447000 0.545153900 C5 C 0.763294720 0.252145610 0.482211460 C6 C 1.111469650 0.339196480 0.625375630 C7 C 0.571291800 0.321588080 0.451001440 C8 C 1.045456710 0.281545860 0.610821750 C9 C 0.832605280 0.253346240 0.280850210 C10 C 0.639349910 0.341106570 0.386097420 C11 C 0.871053110 0.220242690 0.487511800 C12 C 0.952183260 0.278666110 0.516954780 C13 C 0.836621290 0.177662410 0.123332110 C14 C 0.923527210 0.333014100 0.436586680 C15 C 0.820294140 0.242954020 0.162644190 C16 C 0.734636580 0.306493200 0.401844720 C17 C 0.696595620 0.232549390 0.546630700 C18 C 0.877522680 0.134395290 0.323165840 C19 C 0.861258640 0.198996720 0.361215840 C20 C 0.865219300 0.123410760 0.203551320 C21 C 0.870709560 0.042861440 0.044944430 C22 C 0.839377900 0.102291300 -0.042932970 C23 C 0.401516320 0.339778960 0.497750170 C24 C 0.432860150 0.280355120 0.585641380 C25 C 1.277033140 0.398959510 0.741058990 C26 C 1.245692410 0.458391210 0.653184310 N1 N 1.150904930 0.449792670 0.563041620 N2 N 1.206317130 0.344702890 0.718443460 N3 N 0.825261230 0.164414060 0.005173230 N4 N 0.880655870 0.059319910 0.160569500 N5 N 0.474361250 0.354750550 0.438508520 N6 N 0.529773870 0.249660230 0.593904820 O1 O 0.828025530 0.094854750 -0.146612700 O2 O 0.885478360 -0.014083570 0.014479650 O3 O 0.318914850 0.370969290 0.482011430 O4 O 0.376378740 0.262043240 0.643137750 O5 O 1.357872930 0.399956600 0.823870100 O6 O 1.300415480 0.508906120 0.662790620 H1 H 0.795868220 0.362828370 0.276665160 H2 H 0.966808710 0.432375560 0.388689430 H3 H 1.068333310 0.239829540 0.673423140 H4 H 0.616453200 0.383172340 0.324224320 H5 H 0.893291070 0.178059800 0.549892060 H6 H 0.798174460 0.284602600 0.099820150 H7 H 0.717986130 0.190622710 0.608955330 H8 H 0.899677440 0.092050190 0.384538830 H9 H 0.452619190 0.394023530 0.380896860 H10 H 0.549354280 0.210586950 0.652164570 H11 H 0.901339040 0.019642220 0.217454720 H12 H 0.804628180 0.203088630 -0.053801620 H13 H 1.131295750 0.489374020 0.505840440 H14 H 1.228029260 0.305929350 0.777096410 #END data_TH5_00464 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,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 13.9331 _cell_length_c 21.8753 _cell_angle_alpha 90.0 _cell_angle_beta 110.4767 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.118414320 0.924680180 0.401901320 C2 C 0.188847910 0.889728430 0.239709010 C3 C 0.211706410 0.924268830 0.518542880 C4 C 0.271281990 0.966754550 0.562809560 C5 C 0.171412390 0.983503000 0.324997420 C6 C 0.301264510 1.046458940 0.543893290 C7 C 0.158863540 0.810025280 0.258623120 C8 C 0.271704120 1.083758960 0.480690120 C9 C 0.069176530 1.010341490 0.381411200 C10 C 0.135051590 0.817377440 0.311105590 C11 C 0.173903410 1.072189920 0.366891840 C12 C 0.212906240 1.041386270 0.437308440 C13 C -0.036658090 1.098949880 0.360092500 C14 C 0.182868730 0.961539010 0.456259340 C15 C 0.001715620 1.014413780 0.380302840 C16 C 0.141375320 0.903655250 0.343946880 C17 C 0.195051720 0.976871260 0.273255670 C18 C 0.061707670 1.173901160 0.342443880 C19 C 0.099212080 1.090189250 0.362458300 C20 C -0.006677850 1.178652050 0.341171850 C21 C -0.114362260 1.273720100 0.318319150 C22 C -0.147205130 1.186408590 0.339043660 C23 C 0.175418420 0.709639460 0.171584980 C24 C 0.208271430 0.796949840 0.150868800 C25 C 0.393814280 1.055547200 0.652831480 C26 C 0.360972670 0.968229290 0.673551770 N1 N 0.302426390 0.932030810 0.626155060 N2 N 0.360507570 1.086427820 0.589511710 N3 N -0.104829200 1.106868920 0.358067610 N4 N -0.046753680 1.261262800 0.321413080 N5 N 0.153742540 0.724771410 0.223871500 N6 N 0.211820620 0.879169150 0.187228610 O1 O -0.205943140 1.187722500 0.338610240 O2 O -0.145734310 1.347779090 0.300631150 O3 O 0.169151910 0.633392920 0.143897550 O4 O 0.229383380 0.793440820 0.105927480 O5 O 0.445130600 1.094086180 0.689549000 O6 O 0.384931510 0.934014370 0.727530010 H1 H 0.095100080 0.862703490 0.416608360 H2 H 0.188902300 0.862594820 0.533677230 H3 H 0.295321840 1.145481040 0.466537560 H4 H 0.111922930 0.755245520 0.325355650 H5 H 0.197217910 1.134162650 0.352180670 H6 H -0.021979750 0.953123060 0.394851420 H7 H 0.218340680 1.038139900 0.258218930 H8 H 0.084428140 1.236006420 0.327698220 H9 H 0.132202400 0.666596090 0.236963740 H10 H 0.233590890 0.936105390 0.173007430 H11 H -0.025804630 1.319407010 0.307611660 H12 H -0.127182270 1.049897640 0.371584960 H13 H 0.281367080 0.874498890 0.640518270 H14 H 0.382746850 1.144016820 0.576558130 #END data_TH5_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 12.5405 _cell_length_b 21.5044 _cell_length_c 28.0922 _cell_angle_alpha 90.0 _cell_angle_beta 117.582 _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 0.374369230 1.101966540 0.567444980 C2 C 0.640512730 0.968289020 0.666340400 C3 C 0.151395820 1.079614500 0.543892190 C4 C 0.066684220 1.069516140 0.562504760 C5 C 0.505019770 1.053169740 0.653693360 C6 C 0.102680700 1.070145140 0.617767300 C7 C 0.604520520 0.967661000 0.611078750 C8 C 0.223426710 1.080871210 0.654474990 C9 C 0.429599900 1.163999210 0.593974960 C10 C 0.518165760 1.010144890 0.577015340 C11 C 0.440989930 1.103130130 0.669720480 C12 C 0.306445470 1.090792540 0.635760410 C13 C 0.497908470 1.269512500 0.599277200 C14 C 0.270383450 1.090163650 0.580397910 C15 C 0.445461780 1.215994260 0.568968920 C16 C 0.468960140 1.052539730 0.598331620 C17 C 0.590191610 1.011402380 0.687599190 C18 C 0.517504320 1.217251590 0.679551550 C19 C 0.465665870 1.164628960 0.649337910 C20 C 0.533912820 1.270140560 0.654540190 C21 C 0.605994830 1.378931410 0.662590780 C22 C 0.566557550 1.378242640 0.602052890 C23 C 0.742519940 0.880146870 0.621530420 C24 C 0.781940490 0.880831000 0.682067570 C25 C -0.105596980 1.048872880 0.601910350 C26 C -0.145027830 1.048178910 0.541372520 N1 N -0.054341260 1.058657930 0.527437060 N2 N 0.015388400 1.059875190 0.634487990 N3 N 0.515944590 1.323163020 0.576067680 N4 N 0.585694650 1.324378710 0.683120870 N5 N 0.656945750 0.923969510 0.591676650 N6 N 0.726675310 0.925189590 0.698726390 O1 O 0.579189450 1.422864710 0.579071320 O2 O 0.651462360 1.424130710 0.690041840 O3 O 0.783800800 0.843743720 0.601718600 O4 O 0.856052390 0.844992980 0.712689930 O5 O -0.175875210 1.040348400 0.619492550 O6 O -0.248155120 1.039069950 0.508518610 H1 H 0.346382430 1.101476920 0.524474670 H2 H 0.122592330 1.079034540 0.501030490 H3 H 0.250353450 1.081261710 0.697171400 H4 H 0.490925080 1.009266250 0.534294820 H5 H 0.468983470 1.103616270 0.712691420 H6 H 0.417904770 1.215993810 0.526213440 H7 H 0.618682330 1.011499150 0.730436860 H8 H 0.545691610 1.218223040 0.722355540 H9 H 0.631855210 0.922956250 0.551854560 H10 H 0.753559720 0.925080650 0.738716540 H11 H 0.612141890 1.325532790 0.723062490 H12 H 0.490405440 1.323407170 0.536195980 H13 H -0.081682520 1.058057410 0.487411720 H14 H 0.040031380 1.060190180 0.674275780 #END data_TH5_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 26.6633 _cell_length_b 13.9612 _cell_length_c 16.042 _cell_angle_alpha 90.0 _cell_angle_beta 121.0449 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.108733680 0.720993750 0.657076430 C2 C 0.141076760 0.685653780 0.422205720 C3 C 0.183581090 0.645051020 0.824165110 C4 C 0.241527590 0.640658900 0.902223570 C5 C 0.159390780 0.760093600 0.570593000 C6 C 0.284539520 0.698613640 0.902478700 C7 C 0.098063700 0.627701610 0.421947890 C8 C 0.269650320 0.761018720 0.824674450 C9 C 0.095404650 0.827905340 0.653550570 C10 C 0.085749840 0.636200610 0.496642060 C11 C 0.188336340 0.828251320 0.657547280 C12 C 0.212355130 0.764898980 0.747923810 C13 C 0.041477100 0.968574920 0.647320250 C14 C 0.169265230 0.706840870 0.747669190 C15 C 0.047161790 0.868662860 0.650336380 C16 C 0.116300980 0.702035130 0.570336210 C17 C 0.171822020 0.752169660 0.497156650 C18 C 0.133225760 0.984632520 0.650835930 C19 C 0.138493130 0.885965380 0.653802470 C20 C 0.084486490 1.026529880 0.647568450 C21 C 0.030916410 1.174239320 0.641169620 C22 C -0.016199590 1.110752020 0.640894180 C23 C 0.077163610 0.548272730 0.268968640 C24 C 0.124287170 0.611751750 0.269255800 C25 C 0.361042450 0.633085790 1.061788080 C26 C 0.313925340 0.569593030 1.061504760 N1 N 0.258300270 0.579632100 0.981117190 N2 N 0.341620600 0.691896700 0.981611120 N3 N -0.006266990 1.013311110 0.644018680 N4 N 0.077047680 1.125578380 0.644495710 N5 N 0.068565990 0.562514470 0.345961140 N6 N 0.151884300 0.674781310 0.346455820 O1 O -0.058795080 1.144156660 0.638128040 O2 O 0.027578870 1.260535620 0.638650440 O3 O 0.049746410 0.490183130 0.205680620 O4 O 0.136135010 0.606540110 0.206213860 O5 O 0.411414690 0.631315560 1.127668980 O6 O 0.325043720 0.514917430 1.127144850 H1 H 0.075288000 0.675929790 0.656875360 H2 H 0.150617390 0.599885340 0.824680470 H3 H 0.303279120 0.805575160 0.825583150 H4 H 0.052370080 0.590994020 0.495760610 H5 H 0.221780870 0.873312480 0.657741310 H6 H 0.013619310 0.824446660 0.650115530 H7 H 0.205032950 0.796691420 0.496669920 H8 H 0.166270960 1.030143180 0.650997870 H9 H 0.037381900 0.520175950 0.344790760 H10 H 0.182826090 0.716136780 0.345662700 H11 H 0.107749900 1.168362040 0.644638440 H12 H -0.037685380 0.972391620 0.643790720 H13 H 0.227720540 0.537331530 0.981950380 H14 H 0.373160510 0.733305560 0.982819340 #END data_TH5_00467 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.6513 _cell_length_b 12.8272 _cell_length_c 21.0352 _cell_angle_alpha 90.0 _cell_angle_beta 74.9539 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.226141600 0.959852810 0.719323100 C2 C 0.319873830 1.165849090 0.560482570 C3 C 0.219159800 1.022145910 0.838673790 C4 C 0.195921590 1.097003300 0.887819830 C5 C 0.227159800 1.112873460 0.649733340 C6 C 0.158594270 1.182509800 0.875655410 C7 C 0.357200440 1.080341660 0.572644850 C8 C 0.144467940 1.193249950 0.814331740 C9 C 0.161345080 0.927876640 0.702272860 C10 C 0.329152290 1.010791990 0.623742610 C11 C 0.157059870 1.118101410 0.696809370 C12 C 0.167598320 1.119010830 0.766101920 C13 C 0.077690740 0.811323460 0.681940320 C14 C 0.204991960 1.033348670 0.778288810 C15 C 0.138537820 0.827336300 0.698277120 C16 C 0.264554330 1.027212800 0.661918780 C17 C 0.254457880 1.181899020 0.599403700 C18 C 0.063847930 0.998435010 0.673928530 C19 C 0.123951120 1.013537330 0.690083950 C20 C 0.040365510 0.896828720 0.669771330 C21 C -0.047612900 0.780692400 0.648251360 C22 C -0.006723480 0.687024950 0.661579640 C23 C 0.454510360 1.130933180 0.481206230 C24 C 0.413622240 1.224609970 0.467886570 C25 C 0.147515130 1.252141890 0.987981640 C26 C 0.188410410 1.158477050 1.001305400 N1 N 0.208798170 1.089448720 0.949522320 N2 N 0.136491150 1.255087450 0.925958180 N3 N 0.052428200 0.711629060 0.677252850 N4 N -0.019875090 0.877265740 0.653677210 N5 N 0.422075510 1.067400840 0.532706840 N6 N 0.349766910 1.233034800 0.509143070 O1 O -0.025282240 0.598366940 0.658482470 O2 O -0.100242440 0.770070170 0.634061860 O3 O 0.510984610 1.114478730 0.448753650 O4 O 0.436034220 1.286207300 0.424342450 O5 O 0.126656610 1.318242260 1.029045780 O6 O 0.201629160 1.146547380 1.053467770 H1 H 0.255167140 0.893365250 0.728780040 H2 H 0.248011650 0.956245730 0.848595240 H3 H 0.115532190 1.259735070 0.805419480 H4 H 0.358475160 0.944846020 0.632747810 H5 H 0.128038290 1.184590890 0.687348120 H6 H 0.167046740 0.760608850 0.707603690 H7 H 0.225988920 1.248333370 0.589575370 H8 H 0.034569740 1.064088730 0.664413860 H9 H 0.449642530 1.006001170 0.540897130 H10 H 0.323425480 1.295135430 0.499771480 H11 H -0.047384910 0.938238970 0.644758010 H12 H 0.078830310 0.649109630 0.685900920 H13 H 0.235702210 1.028131680 0.959029290 H14 H 0.109478010 1.317258180 0.917900000 #END data_TH5_00468 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.2569 _cell_length_b 17.6013 _cell_length_c 20.4176 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.249869600 0.128185830 0.444077240 C2 C 0.009704250 0.040368880 0.397564520 C3 C 0.348539100 0.040747190 0.510380740 C4 C 0.391388010 -0.028213610 0.513816390 C5 C 0.155887220 0.048409750 0.380710490 C6 C 0.385489180 -0.080819530 0.462482480 C7 C 0.015601770 0.092976290 0.448896460 C8 C 0.336733420 -0.064520690 0.407660370 C9 C 0.279746950 0.160084290 0.378632280 C10 C 0.092267110 0.123385430 0.466116690 C11 C 0.238951370 0.030827260 0.349072620 C12 C 0.294646060 0.003674850 0.404669110 C13 C 0.335042660 0.252682130 0.304003670 C14 C 0.300556890 0.056376500 0.456095220 C15 C 0.310111690 0.232295910 0.367304690 C16 C 0.161795900 0.101110840 0.432136250 C17 C 0.080465170 0.018114440 0.363395800 C18 C 0.298300020 0.127034080 0.264582320 C19 C 0.273834790 0.107384440 0.327204710 C20 C 0.329138750 0.200078680 0.252668710 C21 C 0.385868140 0.293060100 0.173343440 C22 C 0.392332850 0.350685820 0.229578220 C23 C -0.134808140 0.087162880 0.468662270 C24 C -0.141267780 0.029527400 0.412433300 C25 C 0.478820180 -0.170485020 0.519586840 C26 C 0.485276800 -0.112859730 0.575823530 N1 N 0.440586370 -0.046791520 0.567407650 N2 N 0.429158700 -0.148697090 0.467967760 N3 N 0.366082620 0.324696870 0.289926790 N4 N 0.354642800 0.222796830 0.190482780 N5 N -0.056376910 0.113490460 0.481542410 N6 N -0.067802360 0.011588130 0.382101910 O1 O 0.418563610 0.414121880 0.221258770 O2 O 0.406726640 0.308483230 0.118177100 O3 O -0.194341040 0.107741580 0.499229650 O4 O -0.206180560 0.002081350 0.396160070 O5 O 0.514765850 -0.230486540 0.520759670 O6 O 0.526595010 -0.124854810 0.623852290 H1 H 0.254454280 0.169091410 0.483992630 H2 H 0.353525610 0.081081630 0.550383520 H3 H 0.332584330 -0.105633430 0.368189310 H4 H 0.096159330 0.164070240 0.505932360 H5 H 0.234360080 -0.010078230 0.309157650 H6 H 0.314936540 0.273443330 0.406700260 H7 H 0.075225480 -0.022644340 0.323734540 H8 H 0.293983060 0.086739930 0.224499950 H9 H -0.053085890 0.151429290 0.518720340 H10 H -0.073027250 -0.026456890 0.345145730 H11 H 0.350749770 0.185423060 0.152918250 H12 H 0.370706710 0.363299450 0.326502190 H13 H 0.445438220 -0.009368560 0.604864880 H14 H 0.425499440 -0.187247640 0.431282380 #END data_TH5_00469 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 22.5259 _cell_length_b 22.5259 _cell_length_c 19.9665 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.295908510 0.171298770 -0.082689620 C2 C 0.420049200 0.187365410 0.080249270 C3 C 0.217881290 0.086290350 -0.075938970 C4 C 0.170598070 0.060466000 -0.040857960 C5 C 0.323429070 0.200461300 0.031124000 C6 C 0.150249540 0.086286650 0.018754200 C7 C 0.440398660 0.161546880 0.020637180 C8 C 0.177164100 0.137957450 0.043348680 C9 C 0.273806460 0.234895840 -0.092256800 C10 C 0.401874160 0.155213590 -0.033998470 C11 C 0.258249920 0.219085620 0.027635970 C12 C 0.223807180 0.163152600 0.008411120 C13 C 0.250797770 0.324846570 -0.151770640 C14 C 0.244191690 0.137285930 -0.051309510 C15 C 0.272573950 0.266577430 -0.151571080 C16 C 0.343814760 0.174594800 -0.028595380 C17 C 0.361153540 0.206880040 0.085290390 C18 C 0.231862050 0.318248250 -0.032285140 C19 C 0.253423090 0.260764310 -0.032536510 C20 C 0.230453110 0.350669010 -0.092158190 C21 C 0.205778010 0.444592850 -0.150714260 C22 C 0.228066710 0.416306210 -0.216016690 C23 C 0.540949410 0.146851510 0.068479760 C24 C 0.518655610 0.175130100 0.133785530 C25 C 0.073450230 0.008300540 0.032327890 C26 C 0.095744470 -0.019987630 -0.032972190 N1 N 0.142520510 0.009076220 -0.063470430 N2 N 0.103103140 0.059093410 0.052006970 N3 N 0.248576560 0.358723380 -0.210158300 N4 N 0.209168020 0.408746020 -0.094679360 N5 N 0.499323450 0.142765190 0.017849180 N6 N 0.459905450 0.192783850 0.133323670 O1 O 0.227565540 0.442798720 -0.268571970 O2 O 0.186698260 0.494647140 -0.148867850 O3 O 0.591355790 0.129519400 0.062202640 O4 O 0.550486140 0.181351000 0.181919100 O5 O 0.032863740 -0.012635380 0.063969810 O6 O 0.073736110 -0.064494900 -0.055730600 H1 H 0.311732450 0.151221970 -0.129042020 H2 H 0.233293290 0.065949840 -0.122038330 H3 H 0.161073970 0.157590590 0.089543400 H4 H 0.418071460 0.135165020 -0.079917610 H5 H 0.242430440 0.239162260 0.073990390 H6 H 0.288217140 0.247002010 -0.197991930 H7 H 0.345846740 0.226808730 0.131662580 H8 H 0.216008080 0.338651840 0.013587550 H9 H 0.514658460 0.124036650 -0.024874510 H10 H 0.445848470 0.211340210 0.176697580 H11 H 0.194321320 0.427988450 -0.052026700 H12 H 0.263119940 0.340673700 -0.253600270 H13 H 0.156733050 -0.010084130 -0.106443880 H14 H 0.087922000 0.077228170 0.095125000 #END data_TH5_00470 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.9174 _cell_length_b 9.7623 _cell_length_c 37.7117 _cell_angle_alpha 90.0 _cell_angle_beta 141.0512 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.462488940 0.367831940 0.813582660 C2 C 0.308879790 -0.020158870 0.729641280 C3 C 0.278355680 0.477180830 0.813419820 C4 C 0.207768940 0.465261390 0.828381230 C5 C 0.431486540 0.118865620 0.807868760 C6 C 0.236364060 0.347799590 0.856474120 C7 C 0.280289600 0.097300440 0.701549110 C8 C 0.335571350 0.242132920 0.869633320 C9 C 0.644934570 0.344981040 0.870229310 C10 C 0.327783990 0.226248880 0.726919120 C11 C 0.515410050 0.150442140 0.865574140 C12 C 0.404751580 0.254731370 0.854710270 C13 C 0.935909610 0.390995450 0.946650240 C14 C 0.376107460 0.372406760 0.826567640 C15 C 0.774888440 0.426532360 0.894068160 C16 C 0.402841210 0.236537850 0.779725330 C17 C 0.384998740 -0.008798540 0.783134580 C18 C 0.832112310 0.191481020 0.950280420 C19 C 0.673583060 0.227304010 0.898372340 C20 C 0.964507070 0.273529180 0.974741530 C21 C 1.265769540 0.315470260 1.054831020 C22 C 1.234442730 0.444146820 1.024057260 C23 C 0.152603400 -0.040510050 0.619603930 C24 C 0.183909460 -0.169182630 0.650375950 C25 C 0.064141910 0.437996970 0.859643080 C26 C 0.032806470 0.566667080 0.828864390 N1 N 0.108276410 0.567821280 0.816126540 N2 N 0.163665970 0.340281300 0.870545290 N3 N 1.071261160 0.469617000 0.972545660 N4 N 1.126658960 0.242064020 1.026961660 N5 N 0.204219830 0.081204090 0.648403310 N6 N 0.259615870 -0.146331450 0.702823580 O1 O 1.345228840 0.517377440 1.043754480 O2 O 1.402650690 0.281513050 1.100170390 O3 O 0.087421340 -0.046130330 0.573505970 O4 O 0.144791200 -0.282001280 0.629912200 O5 O 0.005480750 0.423938580 0.873205140 O6 O -0.051975190 0.659802430 0.816778390 H1 H 0.440254730 0.459164860 0.791737770 H2 H 0.255449450 0.568538450 0.791682820 H3 H 0.356928430 0.151632220 0.891387370 H4 H 0.305082010 0.316535160 0.704811460 H5 H 0.537639970 0.059102880 0.887415730 H6 H 0.754090280 0.517676550 0.872674080 H7 H 0.406572560 -0.100367370 0.804521750 H8 H 0.855589120 0.100760210 0.972377370 H9 H 0.182769550 0.165104460 0.627600600 H10 H 0.279446760 -0.232072400 0.722592210 H11 H 1.149238330 0.157547030 1.047755080 H12 H 1.052539330 0.554743300 0.952764330 H13 H 0.086490510 0.653251050 0.795844000 H14 H 0.183193300 0.256073250 0.890842090 #END data_TH5_00471 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.2688 _cell_length_b 16.8748 _cell_length_c 39.5808 _cell_angle_alpha 90.0 _cell_angle_beta 37.1183 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.381083000 1.282046960 0.568130860 C2 C 0.207849170 1.355520110 0.722043450 C3 C 0.574670800 1.184928250 0.504220340 C4 C 0.621103270 1.110849980 0.498381200 C5 C 0.243429840 1.260796410 0.665228050 C6 C 0.539206410 1.057098780 0.543128410 C7 C 0.289741400 1.409272390 0.677297640 C8 C 0.410792900 1.077370560 0.593761930 C9 C 0.265689310 1.258592940 0.586631450 C10 C 0.348713370 1.388438580 0.626231220 C11 C 0.229514350 1.182569470 0.650945820 C12 C 0.365756930 1.150608870 0.599167800 C13 C 0.127852920 1.257466950 0.585838190 C14 C 0.447801220 1.204456590 0.554339300 C15 C 0.238310330 1.284912090 0.563861220 C16 C 0.325472630 1.314644980 0.620400850 C17 C 0.184837170 1.280876120 0.715772160 C18 C 0.074424190 1.177361610 0.653405340 C19 C 0.183641200 1.204746720 0.631461010 C20 C 0.045951030 1.203720290 0.630587730 C21 C -0.099950580 1.200037100 0.631860130 C22 C -0.010232970 1.258916470 0.582840220 C23 C 0.256875600 1.509434690 0.733771930 C24 C 0.167173870 1.450547630 0.782788290 C25 C 0.714019860 0.958104950 0.487547740 C26 C 0.803737280 1.016989970 0.438530400 N1 N 0.748122450 1.088206470 0.448786020 N2 N 0.589478470 0.984083430 0.535467480 N3 N 0.095797350 1.282100310 0.564443390 N4 N -0.062861510 1.177987210 0.651131470 N5 N 0.309884670 1.482863430 0.685400070 N6 N 0.151239690 1.378740970 0.772080180 O1 O -0.031495970 1.282983770 0.562065980 O2 O -0.195945300 1.175040850 0.651918090 O3 O 0.279044730 1.574267420 0.737556570 O4 O 0.114622650 1.466316000 0.827407420 O5 O 0.750452640 0.893767550 0.484140280 O6 O 0.914920430 1.001715090 0.394286670 H1 H 0.444761760 1.323844040 0.533337700 H2 H 0.638864540 1.226105720 0.469322940 H3 H 0.348195660 1.035331000 0.628143330 H4 H 0.411946450 1.430484080 0.591854250 H5 H 0.165833220 1.140776860 0.685741650 H6 H 0.301077230 1.326513020 0.529216290 H7 H 0.121274340 1.239703480 0.750673370 H8 H 0.010388020 1.135751750 0.688043170 H9 H 0.368781520 1.522307700 0.653464500 H10 H 0.091869840 1.340549430 0.804768050 H11 H -0.122915670 1.139164780 0.683439330 H12 H 0.154023310 1.320910050 0.532125480 H13 H 0.808416960 1.126406460 0.416104360 H14 H 0.531489940 0.944648280 0.567409870 #END data_TH5_00472 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.1913 _cell_length_b 21.0582 _cell_length_c 31.1812 _cell_angle_alpha 90.0 _cell_angle_beta 66.0805 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.005926030 0.851861950 0.570491880 C2 C -0.202813390 1.007704250 0.644638180 C3 C 0.218046060 0.873205690 0.528570360 C4 C 0.315845370 0.891780230 0.532572040 C5 C -0.073031630 0.923876200 0.637447100 C6 C 0.313736910 0.907855850 0.576552770 C7 C -0.200708720 0.991627800 0.600658680 C8 C 0.213826610 0.905375640 0.616577470 C9 C -0.033783290 0.797393250 0.605839550 C10 C -0.134211510 0.941305780 0.574998330 C11 C 0.002022550 0.881613880 0.651887950 C12 C 0.117685670 0.886995140 0.612312560 C13 C -0.100117500 0.692703910 0.634376970 C14 C 0.119798400 0.870889220 0.568252450 C15 C -0.065612410 0.737453430 0.597994030 C16 C -0.070920890 0.907771560 0.593387570 C17 C -0.138425200 0.973475430 0.663005840 C18 C -0.069843860 0.769622330 0.686002180 C19 C -0.035899740 0.813498350 0.649900510 C20 C -0.102233700 0.708780360 0.678358600 C21 C -0.170695100 0.601620650 0.709830640 C22 C -0.168380700 0.584010340 0.661651130 C23 C -0.334406430 1.077275090 0.606017420 C24 C -0.336704260 1.094890260 0.654194030 C25 C 0.515713110 0.930160670 0.541830330 C26 C 0.518021000 0.912555310 0.493650570 N1 N 0.417064170 0.894927900 0.493700830 N2 N 0.412980120 0.926069700 0.578897150 N3 N -0.133038980 0.631639630 0.628338080 N4 N -0.137142370 0.662783090 0.713537690 N5 N -0.266076830 1.026961710 0.583748200 N6 N -0.270161510 1.058100350 0.668944130 O1 O -0.195648840 0.532110050 0.653711240 O2 O -0.199872400 0.564388270 0.742026770 O3 O -0.388706730 1.105613830 0.589030930 O4 O -0.392908090 1.137909510 0.677342150 O5 O 0.598186110 0.946405050 0.546694420 O6 O 0.602414690 0.914138270 0.458373570 H1 H 0.007562590 0.839362510 0.536294110 H2 H 0.220581250 0.860855590 0.494360470 H3 H 0.213097380 0.917917320 0.650458460 H4 H -0.133177270 0.929248490 0.540985800 H5 H 0.000379520 0.894116740 0.686086210 H6 H -0.064279650 0.724526460 0.564078580 H7 H -0.140656500 0.986305020 0.697085260 H8 H -0.071788950 0.781585730 0.720180200 H9 H -0.265419580 1.015905220 0.552037790 H10 H -0.272536630 1.070265310 0.700750470 H11 H -0.139105140 0.673697290 0.745486580 H12 H -0.131958420 0.619337920 0.596767400 H13 H 0.419883110 0.883466920 0.461703180 H14 H 0.412757770 0.937819130 0.610419690 #END data_TH5_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 13.9408 _cell_length_b 18.047 _cell_length_c 12.2585 _cell_angle_alpha 90.0 _cell_angle_beta 85.1813 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.365662030 0.495005250 0.363152400 C2 C 0.357890780 0.585492780 0.039056300 C3 C 0.316731480 0.582044220 0.527784770 C4 C 0.245622580 0.626566850 0.582289490 C5 C 0.281639740 0.535009110 0.206072780 C6 C 0.155451120 0.633882560 0.540709330 C7 C 0.448062070 0.578174950 0.080633570 C8 C 0.136295370 0.596685240 0.444579440 C9 C 0.312968020 0.421121620 0.355829170 C10 C 0.454789390 0.549055170 0.185680360 C11 C 0.198780690 0.508544720 0.286197800 C12 C 0.206887730 0.552858360 0.391300240 C13 C 0.288261940 0.289602070 0.373408780 C14 C 0.297221510 0.545528230 0.432956820 C15 C 0.345809790 0.352261600 0.385339100 C16 C 0.371973720 0.527679660 0.247726520 C17 C 0.274348590 0.563697340 0.102479230 C18 C 0.165379250 0.366898130 0.302125140 C19 C 0.222634830 0.428449730 0.314169990 C20 C 0.198093720 0.296916410 0.331821700 C21 C 0.168402770 0.161694620 0.348007770 C22 C 0.267179700 0.153681740 0.393560920 C23 C 0.530882790 0.629854940 -0.089588310 C24 C 0.432101510 0.637877850 -0.135131390 C25 C 0.098054000 0.717775660 0.692674290 C26 C 0.196836130 0.709766220 0.738218850 N1 N 0.261538540 0.664574350 0.678133920 N2 N 0.086864760 0.678747220 0.597587030 N3 N 0.317922730 0.218930290 0.401902610 N4 N 0.143254800 0.233099060 0.321338150 N5 N 0.529256540 0.600560900 0.014705280 N6 N 0.354583780 0.614730430 -0.065839310 O1 O 0.297844150 0.094363150 0.420034890 O2 O 0.116768360 0.109053740 0.336549380 O3 O 0.604452990 0.647987820 -0.141728200 O4 O 0.423373070 0.662703220 -0.225208740 O5 O 0.034990780 0.755625360 0.737252660 O6 O 0.216075390 0.740948990 0.820735960 H1 H 0.435777900 0.489316440 0.395481160 H2 H 0.386295510 0.576752160 0.560661640 H3 H 0.066256470 0.602722980 0.413079050 H4 H 0.524942800 0.543625360 0.217097680 H5 H 0.128668280 0.514235260 0.253861250 H6 H 0.415496620 0.345994000 0.417613170 H7 H 0.204897220 0.569591770 0.069521760 H8 H 0.095466380 0.371954760 0.270011630 H9 H 0.594876920 0.595607360 0.043622460 H10 H 0.289971060 0.620350880 -0.096966800 H11 H 0.077975960 0.237509500 0.291428530 H12 H 0.382876170 0.212775940 0.432043010 H13 H 0.326317630 0.659837580 0.709141180 H14 H 0.021408490 0.684569970 0.568549790 #END data_TH5_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,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 12.4702 _cell_length_b 15.7305 _cell_length_c 14.9293 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.488497550 0.786018150 0.259721860 C2 C 0.561703160 0.771996900 0.541149290 C3 C 0.321803040 0.874921370 0.212476960 C4 C 0.270592860 0.954206560 0.211645780 C5 C 0.560116900 0.844405200 0.399243100 C6 C 0.320153890 1.024830420 0.251211810 C7 C 0.512146110 0.701372150 0.501583770 C8 C 0.420975110 1.016242350 0.291652700 C9 C 0.596834700 0.807324510 0.217401700 C10 C 0.486515330 0.702500760 0.410208120 C11 C 0.580221410 0.916722330 0.332948430 C12 C 0.470950640 0.937758460 0.292176210 C13 C 0.746030300 0.792564020 0.116462740 C14 C 0.421300960 0.867007340 0.252537040 C15 C 0.646015280 0.764692000 0.147573770 C16 C 0.510467890 0.773653710 0.359606300 C17 C 0.585685710 0.843826550 0.489382160 C18 C 0.745194820 0.906005880 0.226751790 C19 C 0.646487810 0.878074200 0.257041180 C20 C 0.795595290 0.863183830 0.156032240 C21 C 0.951694270 0.851280490 0.053833240 C22 C 0.897399700 0.773917630 0.010488700 C23 C 0.511483500 0.623421880 0.646002590 C24 C 0.565763110 0.700792620 0.689347570 C25 C 0.167112090 1.118013020 0.210937420 C26 C 0.112816150 1.040645650 0.167600660 N1 N 0.170290050 0.965661790 0.172190520 N2 N 0.266295010 1.102469620 0.248836480 N3 N 0.799060640 0.751894380 0.046296740 N4 N 0.895077280 0.888693690 0.122951290 N5 N 0.489758630 0.631292340 0.555615990 N6 N 0.585765760 0.768098720 0.632258030 O1 O 0.938265440 0.735382830 -0.050544130 O2 O 1.037783870 0.877206270 0.028900690 O3 O 0.489587880 0.560393300 0.688356300 O4 O 0.589077240 0.702227980 0.767815220 O5 O 0.125546690 1.187321060 0.211602960 O6 O 0.026009860 1.045494090 0.132168800 H1 H 0.449961710 0.731101640 0.228958020 H2 H 0.282745240 0.820652730 0.181657770 H3 H 0.458644940 1.071313780 0.322094010 H4 H 0.448156710 0.647497050 0.380234580 H5 H 0.618758080 0.971635360 0.363718470 H6 H 0.608333140 0.709956200 0.116477770 H7 H 0.624060430 0.898163190 0.520663720 H8 H 0.784250800 0.960604390 0.256919180 H9 H 0.453986910 0.579811460 0.527982580 H10 H 0.621560390 0.818622210 0.661768730 H11 H 0.931856250 0.939594920 0.150853430 H12 H 0.764260310 0.700795300 0.017057560 H13 H 0.133493940 0.915236870 0.143359430 H14 H 0.301082440 1.154046840 0.277139560 #END data_TH5_00475 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.0562 _cell_length_b 14.8059 _cell_length_c 12.2196 _cell_angle_alpha 90.0 _cell_angle_beta 82.0261 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.198420830 0.516135690 0.146831420 C2 C 0.254707990 0.447174620 -0.197375930 C3 C 0.293310730 0.457802280 0.280667090 C4 C 0.370083280 0.456622930 0.309221320 C5 C 0.273846050 0.534421270 -0.037145390 C6 C 0.430790880 0.505242590 0.246008030 C7 C 0.193998970 0.398557150 -0.134165070 C8 C 0.414790000 0.555089990 0.154172680 C9 C 0.181501860 0.617430350 0.143923130 C10 C 0.173235300 0.418190660 -0.021702050 C11 C 0.310773160 0.606116500 0.029840110 C12 C 0.338852520 0.555881400 0.126570070 C13 C 0.108624280 0.755262840 0.184714890 C14 C 0.278034830 0.507175330 0.189899000 C15 C 0.115015650 0.661449640 0.195758240 C16 C 0.213028620 0.485714560 0.026180610 C17 C 0.294718450 0.515479940 -0.148193580 C18 C 0.236488100 0.758738540 0.069257480 C19 C 0.242317730 0.666138040 0.080592180 C20 C 0.169328700 0.803882110 0.121495750 C21 C 0.097054610 0.948231380 0.160594200 C22 C 0.030554210 0.894970600 0.229844800 C23 C 0.171418430 0.306362730 -0.296375720 C24 C 0.237928670 0.359616310 -0.365619480 C25 C 0.528518790 0.455387520 0.366024940 C26 C 0.462017180 0.402120730 0.435267400 N1 N 0.388672740 0.407965090 0.399868490 N2 N 0.506272140 0.502146360 0.277415110 N3 N 0.042892150 0.802927370 0.235222470 N4 N 0.160484540 0.897109600 0.112753810 N5 N 0.155796520 0.331191870 -0.186497270 N6 N 0.273393090 0.425375610 -0.308947400 O1 O -0.028188210 0.931431220 0.276077880 O2 O 0.093720580 1.029065510 0.149150270 O3 O 0.135578810 0.247076870 -0.335759080 O4 O 0.257507180 0.344690140 -0.462688100 O5 O 0.595383010 0.456012030 0.387964540 O6 O 0.473478200 0.358359180 0.514888800 H1 H 0.151215310 0.478330160 0.195981830 H2 H 0.246739510 0.419935030 0.330152410 H3 H 0.462208330 0.592492070 0.105787660 H4 H 0.126153590 0.380151350 0.026492690 H5 H 0.357977410 0.643918600 -0.019317660 H6 H 0.067687950 0.624447290 0.244884880 H7 H 0.341623760 0.552716230 -0.197865910 H8 H 0.283143830 0.797009160 0.020505440 H9 H 0.111827600 0.295509220 -0.141912130 H10 H 0.317108830 0.459905610 -0.355653090 H11 H 0.203839520 0.933133300 0.067376350 H12 H -0.001430630 0.768730040 0.281138980 H13 H 0.345446370 0.372508820 0.446298090 H14 H 0.550722060 0.536917720 0.232556710 #END data_TH5_00476 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 13.5937 _cell_length_b 19.7853 _cell_length_c 19.9608 _cell_angle_alpha 90.0 _cell_angle_beta 142.8496 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.475638100 0.551788560 0.171965950 C2 C 0.710224200 0.359045790 0.272625580 C3 C 0.536382920 0.617515080 0.315092860 C4 C 0.652862930 0.648159450 0.419676450 C5 C 0.710377850 0.480622410 0.272700740 C6 C 0.817444190 0.648158840 0.490296760 C7 C 0.545643020 0.359045710 0.202002790 C8 C 0.865718000 0.617512100 0.456408790 C9 C 0.505904890 0.587362430 0.121564470 C10 C 0.463266460 0.420348690 0.166661200 C11 C 0.780231450 0.551786490 0.302663910 C12 C 0.749960640 0.587380170 0.353054310 C13 C 0.438412440 0.648122170 -0.015693910 C14 C 0.585081430 0.587382010 0.282305460 C15 C 0.390145310 0.617486180 0.018204180 C16 C 0.545500220 0.480622540 0.201952460 C17 C 0.792607620 0.420348670 0.307981950 C18 C 0.719472630 0.617478980 0.159510580 C19 C 0.670782950 0.587359830 0.192310430 C20 C 0.602991020 0.648117710 0.054922240 C21 C 0.541127530 0.710753230 -0.083248210 C22 C 0.360837950 0.710755980 -0.160606790 C23 C 0.537772010 0.233726200 0.198600130 C24 C 0.718070860 0.233726200 0.275973940 C25 C 0.895020750 0.710789030 0.635214290 C26 C 0.714729830 0.710784910 0.557855810 N1 N 0.610326170 0.679226630 0.456791430 N2 N 0.929142710 0.679224590 0.593593710 N3 N 0.326712750 0.679188590 -0.118990530 N4 N 0.645525700 0.679177590 0.017802160 N5 N 0.468523880 0.296886820 0.168906300 N6 N 0.787335310 0.296886840 0.305704010 O1 O 0.256948730 0.736618290 -0.251278060 O2 O 0.587442500 0.736623600 -0.109463370 O3 O 0.462654420 0.181980270 0.166344850 O4 O 0.793170550 0.181980580 0.308191920 O5 O 0.998919420 0.736634810 0.725898720 O6 O 0.668423590 0.736621180 0.584094530 H1 H 0.347663770 0.551787450 0.117052330 H2 H 0.409290270 0.617797190 0.261055850 H3 H 0.993433330 0.617790470 0.511709950 H4 H 0.335863520 0.419788480 0.111994210 H5 H 0.908205440 0.551782170 0.357576850 H6 H 0.262431900 0.617769340 -0.037092730 H7 H 0.920010160 0.419788350 0.362647920 H8 H 0.846563010 0.617754230 0.213542610 H9 H 0.349671780 0.296082340 0.117902870 H10 H 0.906186740 0.296083160 0.356706060 H11 H 0.763926150 0.679580070 0.067888280 H12 H 0.207415120 0.679590030 -0.170898280 H13 H 0.491928670 0.679620920 0.406711280 H14 H 1.048441500 0.679625350 0.645503570 #END data_TH5_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 11.8824 _cell_length_b 13.9306 _cell_length_c 17.2724 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.620643770 0.004430890 0.505709960 C2 C 0.448988680 -0.252461660 0.433221550 C3 C 0.637710900 0.143272020 0.405561970 C4 C 0.582533870 0.209211950 0.357477250 C5 C 0.451169640 -0.088406870 0.476639040 C6 C 0.464646480 0.211444650 0.354926060 C7 C 0.566874720 -0.254696340 0.435775110 C8 C 0.401813140 0.147737950 0.400455000 C9 C 0.567499630 0.026131550 0.584382250 C10 C 0.627035540 -0.173093130 0.458944860 C11 C 0.402467450 0.008561630 0.500988380 C12 C 0.456948070 0.082886570 0.447748400 C13 C 0.562087050 0.061565480 0.720633300 C14 C 0.575048530 0.080651170 0.450305370 C15 C 0.623766840 0.042583780 0.653205280 C16 C 0.569268880 -0.090644600 0.479195480 C17 C 0.391134620 -0.168622210 0.453836510 C18 C 0.387871420 0.047041290 0.648103400 C19 C 0.449398770 0.028364870 0.581827540 C20 C 0.444200010 0.063791680 0.718083920 C21 C 0.433103990 0.100430930 0.858405030 C22 C 0.562244100 0.097988780 0.861198310 C23 C 0.570143080 -0.423913070 0.391157070 C24 C 0.441002110 -0.421462340 0.388352820 C25 C 0.466845540 0.344047330 0.259103780 C26 C 0.595986810 0.341596160 0.261893950 N1 N 0.641653680 0.273886330 0.311207540 N2 N 0.413290110 0.278210670 0.306264180 N3 N 0.614613110 0.078637550 0.791489160 N4 N 0.386247880 0.082946340 0.786551080 N5 N 0.620942460 -0.339618990 0.414771720 N6 N 0.392581400 -0.335292950 0.409831660 O1 O 0.613778990 0.112052700 0.920354670 O2 O 0.377052210 0.116546170 0.915231030 O3 O 0.622964050 -0.494765320 0.373860830 O4 O 0.386232740 -0.490268640 0.368711170 O5 O 0.416280900 0.399759430 0.218408890 O6 O 0.653014760 0.395259480 0.223517660 H1 H 0.712309560 0.002692230 0.507694180 H2 H 0.729003050 0.142137480 0.407111500 H3 H 0.310590890 0.150057350 0.398051200 H4 H 0.718282270 -0.175577830 0.460718980 H5 H 0.310801530 0.010292730 0.499002790 H6 H 0.715000030 0.041023550 0.655806040 H7 H 0.299866680 -0.167649820 0.451663000 H8 H 0.296589340 0.048926210 0.646757210 H9 H 0.706056950 -0.342319590 0.416331860 H10 H 0.307436620 -0.334762770 0.407698220 H11 H 0.301082590 0.084793510 0.785612610 H12 H 0.699707880 0.077257560 0.794234350 H13 H 0.726834240 0.273116300 0.312425640 H14 H 0.328210440 0.280673780 0.303803810 #END data_TH5_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 16.5448 _cell_length_b 30.9558 _cell_length_c 12.5683 _cell_angle_alpha 90.0 _cell_angle_beta 91.7938 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.418875460 0.880376640 0.939805290 C2 C 0.548393390 0.759742440 0.949004280 C3 C 0.305717660 0.889676110 0.793039570 C4 C 0.232272210 0.874825880 0.748136670 C5 C 0.431948780 0.803598960 0.982776560 C6 C 0.193667000 0.839008080 0.792125030 C7 C 0.587000030 0.795560000 0.905019650 C8 C 0.228468030 0.818002310 0.881059990 C9 C 0.397196840 0.887286540 1.055912500 C10 C 0.547625780 0.835618270 0.900009590 C11 C 0.347429100 0.814087680 1.021215440 C12 C 0.300970870 0.832870770 0.924875320 C13 C 0.388137390 0.925027550 1.222414020 C14 C 0.339645020 0.868753860 0.880808730 C15 C 0.412008800 0.923908290 1.116459660 C16 C 0.470624230 0.839481090 0.938710080 C17 C 0.470371220 0.763944170 0.988029020 C18 C 0.334766960 0.852234700 1.204486430 C19 C 0.358524440 0.851403450 1.099982280 C20 C 0.349537420 0.889208980 1.266405240 C21 C 0.338384230 0.926436470 1.440083660 C22 C 0.380671480 0.965673610 1.391894280 C23 C 0.708843530 0.752031960 0.868170720 C24 C 0.666548010 0.712793680 0.916345880 C25 C 0.081194990 0.843582760 0.657408420 C26 C 0.123488920 0.882817710 0.609215760 N1 N 0.195487660 0.894727010 0.659666940 N2 N 0.120704530 0.825342680 0.744876630 N3 N 0.401610280 0.961123390 1.286906580 N4 N 0.326839080 0.891736680 1.372125270 N5 N 0.664606660 0.789903570 0.867162760 N6 N 0.589823510 0.720521110 0.952375340 O1 O 0.394444780 0.998095200 1.442671220 O2 O 0.316914940 0.926172200 1.531001200 O3 O 0.776016000 0.749699260 0.833766350 O4 O 0.698478690 0.677769350 0.922065620 O5 O 0.017907840 0.829826020 0.620972300 O6 O 0.095442620 0.901746350 0.532621840 H1 H 0.448895760 0.908227130 0.905602140 H2 H 0.335106810 0.917431820 0.758379190 H3 H 0.198089770 0.790303130 0.914498750 H4 H 0.578046910 0.863142540 0.865801730 H5 H 0.317414250 0.786235320 1.055417850 H6 H 0.441847930 0.951809720 1.083171930 H7 H 0.441023300 0.736015470 1.021927060 H8 H 0.304845900 0.824680750 1.239307080 H9 H 0.693257610 0.815478810 0.835181080 H10 H 0.562712810 0.694365470 0.983912160 H11 H 0.298901330 0.866122070 1.404994850 H12 H 0.429430300 0.987238300 1.256244680 H13 H 0.222660390 0.920628570 0.627012000 H14 H 0.092115700 0.799517090 0.775758980 #END data_TH5_00479 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 13.3537 _cell_length_b 22.4098 _cell_length_c 19.7976 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.629588270 0.939227280 0.749267180 C2 C 0.674766350 0.898070830 0.959482350 C3 C 0.579091040 0.851906230 0.669557060 C4 C 0.509895540 0.806954230 0.653999530 C5 C 0.569555350 0.916932940 0.863199220 C6 C 0.424655250 0.799076070 0.694353320 C7 C 0.760006380 0.905950910 0.919130040 C8 C 0.408523020 0.836140370 0.750307850 C9 C 0.562680030 0.994537670 0.751536840 C10 C 0.749660790 0.919408040 0.850363890 C11 C 0.471833330 0.924647110 0.823951450 C12 C 0.477197880 0.880394500 0.765302670 C13 C 0.510122020 1.094737310 0.726201230 C14 C 0.562591200 0.888287660 0.724875120 C15 C 0.579247890 1.048151610 0.718796100 C16 C 0.654949300 0.924825850 0.822773450 C17 C 0.579087790 0.903640550 0.931113050 C18 C 0.408685530 1.032390470 0.799550620 C19 C 0.477287200 0.986646380 0.791965590 C20 C 0.424885480 1.086861100 0.766558490 C21 C 0.366715500 1.189772010 0.742325960 C22 C 0.460090330 1.198400770 0.698118260 C23 C 0.872445900 0.886890040 1.016492060 C24 C 0.779067530 0.878252160 1.060695760 C25 C 0.366364000 0.714858910 0.623196710 C26 C 0.459745690 0.723486140 0.578993870 N1 N 0.522939940 0.769062050 0.598840480 N2 N 0.357818840 0.753800010 0.677011630 N3 N 0.523229970 1.149659890 0.694318950 N4 N 0.358115900 1.134403130 0.772499230 N5 N 0.853699030 0.899995470 0.949467870 N6 N 0.688578040 0.884735920 1.027637000 O1 O 0.476648100 1.244645510 0.668904300 O2 O 0.305473280 1.228824200 0.749932090 O3 O 0.956091510 0.882469830 1.039077530 O4 O 0.784916800 0.866628250 1.120106450 O5 O 0.305089290 0.676634960 0.611444620 O6 O 0.476276030 0.692445880 0.530418810 H1 H 0.695870070 0.945353710 0.717890700 H2 H 0.644832160 0.857631680 0.637991310 H3 H 0.342296650 0.829666300 0.781220000 H4 H 0.816130600 0.925419130 0.819569920 H5 H 0.405556230 0.918520290 0.855332360 H6 H 0.644988800 1.054709980 0.687438330 H7 H 0.513586890 0.897456170 0.962794950 H8 H 0.342462300 1.026754900 0.830675690 H9 H 0.915949600 0.905563810 0.920965990 H10 H 0.627718140 0.878918800 1.057413160 H11 H 0.296213250 1.129378790 0.801471730 H12 H 0.584438180 1.156013200 0.665011560 H13 H 0.584153590 0.774206140 0.569235770 H14 H 0.295916870 0.747569880 0.705683190 #END data_TH5_00480 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 29.5032 _cell_length_b 29.5032 _cell_length_c 14.1114 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.176959690 0.072921070 -0.031223640 C2 C 0.115330130 0.144766280 -0.263415640 C3 C 0.245989070 0.021137350 -0.069546270 C4 C 0.290095780 0.017709150 -0.105671330 C5 C 0.174228760 0.134270380 -0.147608690 C6 C 0.312342080 0.056405760 -0.139722580 C7 C 0.093082880 0.106071040 -0.229363160 C8 C 0.290504480 0.098570650 -0.137687070 C9 C 0.182580560 0.109649940 0.044270650 C10 C 0.111636320 0.081391570 -0.153910900 C11 C 0.218130800 0.144537750 -0.094243570 C12 C 0.246971190 0.101650390 -0.101917130 C13 C 0.176062550 0.144374780 0.197896370 C14 C 0.224685040 0.062883980 -0.067802540 C15 C 0.168225630 0.107514170 0.137460060 C16 C 0.151941950 0.095504550 -0.113495980 C17 C 0.156154530 0.158824900 -0.222051840 C18 C 0.212736400 0.184949200 0.069321480 C19 C 0.204865600 0.148417380 0.010157380 C20 C 0.198305880 0.183072640 0.163844260 C21 C 0.192633110 0.220674650 0.320604980 C22 C 0.168265030 0.178283460 0.357906650 C23 C 0.031324530 0.115084800 -0.347127740 C24 C 0.055698000 0.157472130 -0.384437230 C25 C 0.380802060 0.011649080 -0.180376920 C26 C 0.356430640 -0.030742190 -0.143082000 N1 N 0.313101990 -0.023537930 -0.109070940 N2 N 0.356195990 0.051422270 -0.175034500 N3 N 0.162297260 0.143977570 0.292411250 N4 N 0.205384440 0.218941860 0.226445970 N5 N 0.052555750 0.093323780 -0.272632520 N6 N 0.095649470 0.168283830 -0.338591260 O1 O 0.155331930 0.175390210 0.438844880 O2 O 0.200008350 0.253094420 0.370471030 O3 O -0.003893740 0.101915580 -0.380875810 O4 O 0.040788950 0.179613700 -0.449276230 O5 O 0.418779240 0.010062470 -0.212053310 O6 O 0.374101310 -0.067647370 -0.143695560 H1 H 0.159660490 0.042832190 -0.004746980 H2 H 0.229069600 -0.009025730 -0.043358340 H3 H 0.308026430 0.128317410 -0.164222480 H4 H 0.094143970 0.051484720 -0.128086290 H5 H 0.235427180 0.174627290 -0.120724920 H6 H 0.150976710 0.077717450 0.164527530 H7 H 0.173103990 0.188829120 -0.248943430 H8 H 0.229924480 0.215065540 0.043668150 H9 H 0.036099560 0.065451400 -0.248805600 H10 H 0.111326520 0.196295860 -0.363949570 H11 H 0.221405740 0.247115990 0.202875710 H12 H 0.146188220 0.116263830 0.318017840 H13 H 0.297468100 -0.051782800 -0.084745660 H14 H 0.372694060 0.079065980 -0.199878170 #END data_TH5_00481 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.8033 _cell_length_b 11.9666 _cell_length_c 12.6622 _cell_angle_alpha 90.0 _cell_angle_beta 107.7358 _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 0.741990790 0.568603440 0.914783870 C2 C 0.648931820 0.894849090 0.906824990 C3 C 0.833631500 0.541816900 0.806867010 C4 C 0.898420360 0.573853110 0.792844940 C5 C 0.744693280 0.763870520 0.972869290 C6 C 0.939597950 0.656971970 0.860664460 C7 C 0.607753160 0.811730700 0.839008740 C8 C 0.916028780 0.708143780 0.942574410 C9 C 0.764200250 0.538291810 1.037876840 C10 C 0.635409510 0.704045440 0.838332090 C11 C 0.818198090 0.722433920 1.040298490 C12 C 0.852018080 0.676025220 0.955848570 C13 C 0.772306580 0.426323180 1.199048240 C14 C 0.810766740 0.592754510 0.887907930 C15 C 0.747629140 0.441217120 1.083865080 C16 C 0.703440970 0.680602430 0.904928540 C17 C 0.717811090 0.870372470 0.974040410 C18 C 0.830019840 0.607543960 1.219575920 C19 C 0.805450190 0.621562500 1.105820030 C20 C 0.813479840 0.509444490 1.266868890 C21 C 0.823769470 0.397916060 1.436171160 C22 C 0.778663760 0.306862000 1.361876850 C23 C 0.507110550 0.942844700 0.767775740 C24 C 0.552223110 1.033901770 0.842059120 C25 C 1.031866340 0.641402500 0.765827120 C26 C 0.986755030 0.550355230 0.691527580 N1 N 0.923917410 0.525212940 0.712424940 N2 N 1.003683620 0.686226640 0.843798770 N3 N 0.757139380 0.330090740 1.249638890 N4 N 0.836895950 0.491111380 1.381017940 N5 N 0.539517250 0.839788820 0.773496480 N6 N 0.619283310 1.000797440 0.904872750 O1 O 0.763309710 0.221244570 1.399502100 O2 O 0.846003740 0.388147900 1.535689220 O3 O 0.447570150 0.960686660 0.708766020 O4 O 0.530270660 1.127609260 0.844926790 O5 O 1.087936050 0.671285430 0.756260860 O6 O 1.005237370 0.504391340 0.620052000 H1 H 0.709970630 0.503973870 0.862049660 H2 H 0.802160060 0.477384260 0.753932110 H3 H 0.948307610 0.772400710 0.994634020 H4 H 0.603092430 0.640307290 0.785527760 H5 H 0.850213770 0.787069120 1.093030390 H6 H 0.715793620 0.376356250 1.032106100 H7 H 0.749245670 0.935318220 1.026237540 H8 H 0.861928710 0.671374160 1.272818200 H9 H 0.509146100 0.780631760 0.724091110 H10 H 0.648387920 1.061687590 0.953406460 H11 H 0.866684990 0.550390920 1.431061200 H12 H 0.727455770 0.269327180 1.201731790 H13 H 0.894757420 0.465076520 0.662808610 H14 H 1.033999460 0.746126220 0.892139440 #END data_TH5_00482 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.4992 _cell_length_b 11.8104 _cell_length_c 16.3388 _cell_angle_alpha 90.0 _cell_angle_beta 100.8638 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.327263080 0.463527310 0.906510660 C2 C 0.271312840 0.617331760 0.672057650 C3 C 0.390339640 0.320941870 0.907271400 C4 C 0.432059290 0.301710910 0.892058080 C5 C 0.327282860 0.599746260 0.793800730 C6 C 0.455032420 0.389981460 0.863014690 C7 C 0.248338890 0.529064910 0.701101510 C8 C 0.436309450 0.497573980 0.849151830 C9 C 0.334671830 0.564277530 0.966233630 C10 C 0.265051470 0.475973760 0.777038270 C11 C 0.369779350 0.626891610 0.852758730 C12 C 0.395117690 0.515817820 0.864324190 C13 C 0.330682400 0.672476950 1.089286510 C14 C 0.372103390 0.427388300 0.893421690 C15 C 0.321206960 0.573776980 1.041762370 C16 C 0.304267960 0.511317970 0.822896300 C17 C 0.311023940 0.652605560 0.718919560 C18 C 0.367172440 0.750414310 0.983642800 C19 C 0.357685120 0.652709950 0.937136660 C20 C 0.353652760 0.760750850 1.060241130 C21 C 0.350620060 0.876404520 1.185724480 C22 C 0.325455660 0.779705900 1.217541030 C23 C 0.189565900 0.543077600 0.576978770 C24 C 0.214735210 0.639764860 0.545158100 C25 C 0.517903710 0.264557940 0.860225890 C26 C 0.492736090 0.167858650 0.892035500 N1 N 0.451935730 0.196051580 0.904974370 N2 N 0.496437670 0.367042470 0.848711990 N3 N 0.317868880 0.686391580 1.165822330 N4 N 0.362364510 0.857393180 1.109555330 N5 N 0.208968910 0.496737410 0.652452760 N6 N 0.253470580 0.667728590 0.596194460 O1 O 0.313266790 0.785444380 1.283179980 O2 O 0.359402460 0.962694520 1.224863500 O3 O 0.155263440 0.510336380 0.538414900 O4 O 0.201404690 0.687566970 0.480078910 O5 O 0.553890620 0.251302830 0.846373290 O6 O 0.507753190 0.074036700 0.904676520 H1 H 0.309398790 0.394891970 0.929092950 H2 H 0.372832430 0.252033300 0.929750450 H3 H 0.454368910 0.565324600 0.826661390 H4 H 0.247009980 0.407724000 0.798959080 H5 H 0.387640970 0.695528330 0.830171310 H6 H 0.303406900 0.505940970 1.064813320 H7 H 0.328549580 0.721019000 0.695876890 H8 H 0.384935000 0.819246370 0.961724290 H9 H 0.192007430 0.433117050 0.672622550 H10 H 0.269691690 0.731583650 0.574414540 H11 H 0.378927440 0.921853310 1.089398550 H12 H 0.301251800 0.623366100 1.187609710 H13 H 0.435740850 0.131470670 0.925926480 H14 H 0.513424400 0.429949760 0.827727140 #END data_TH5_00483 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.2427 _cell_length_b 10.4638 _cell_length_c 37.2577 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.438665870 0.959458780 0.609074530 C2 C 0.196706060 0.960652910 0.539815590 C3 C 0.551629930 1.154550520 0.605438680 C4 C 0.563502030 1.286870030 0.609024750 C5 C 0.280756180 1.029358620 0.592385100 C6 C 0.487302850 1.364033870 0.618897690 C7 C 0.272902680 0.883485950 0.529943120 C8 C 0.399151510 1.308959500 0.625193790 C9 C 0.397489760 0.923598340 0.645600010 C10 C 0.353459190 0.879471800 0.551503760 C11 C 0.297641900 1.102266390 0.627346250 C12 C 0.388050050 1.178284840 0.621592370 C13 C 0.382318450 0.806433620 0.700844410 C14 C 0.464387450 1.100981240 0.611702290 C15 C 0.428073720 0.826928340 0.668051210 C16 C 0.357091560 0.952054660 0.582494410 C17 C 0.200981800 1.033887750 0.571259840 C18 C 0.275590890 0.981324440 0.687805920 C19 C 0.321150400 1.000898320 0.655490430 C20 C 0.306115420 0.883590700 0.710716460 C21 C 0.286917970 0.766442590 0.768124180 C22 C 0.370393000 0.681917350 0.757309200 C23 C 0.189822930 0.809031510 0.475297320 C24 C 0.106354700 0.893575130 0.486110620 C25 C 0.585895290 1.559260080 0.616589220 C26 C 0.669366740 1.474731050 0.605770990 N1 N 0.649913160 1.345718240 0.603021250 N2 N 0.502305120 1.495195850 0.622145840 N3 N 0.410304030 0.710342290 0.724458540 N4 N 0.262684880 0.859804250 0.743581470 N5 N 0.265598230 0.812237210 0.498444270 N6 N 0.117992030 0.961710960 0.517570150 O1 O 0.398736790 0.596810830 0.776313920 O2 O 0.245728910 0.751769490 0.796141640 O3 O 0.188781670 0.744579270 0.448425920 O4 O 0.035778620 0.899570810 0.468245870 O5 O 0.593329200 1.673567510 0.619938060 O6 O 0.746341560 1.518615780 0.600103150 H1 H 0.497914550 0.899456070 0.601397190 H2 H 0.611073350 1.095672350 0.597784740 H3 H 0.340621890 1.369549000 0.632823390 H4 H 0.412057710 0.819423010 0.543618530 H5 H 0.238389170 1.162265270 0.635021380 H6 H 0.486993750 0.766660490 0.660663450 H7 H 0.141607560 1.093302950 0.578660850 H8 H 0.216530860 1.040511730 0.695701910 H9 H 0.320064290 0.756053500 0.490968080 H10 H 0.062412760 1.016985430 0.524351360 H11 H 0.207558840 0.914748840 0.751077390 H12 H 0.465228220 0.653841360 0.717694450 H13 H 0.705592940 1.291229970 0.595868550 H14 H 0.447936730 1.552151880 0.629256300 #END data_TH5_00484 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 22.2787 _cell_length_b 18.3311 _cell_length_c 16.3394 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.070148220 0.303335040 0.301751340 C2 C 0.069872250 0.358525660 0.045642390 C3 C -0.031385140 0.263724270 0.366817440 C4 C -0.079484600 0.214471750 0.366866440 C5 C 0.068794910 0.271981570 0.156292680 C6 C -0.080865720 0.156990460 0.310312700 C7 C 0.071255530 0.416006790 0.102194910 C8 C -0.034149890 0.148702970 0.253649380 C9 C 0.123973010 0.252096600 0.309613900 C10 C 0.071403580 0.401166510 0.186321360 C11 C 0.067592380 0.196954040 0.197085470 C12 C 0.013150400 0.197561230 0.254023500 C13 C 0.216931770 0.206202060 0.363991300 C14 C 0.014534610 0.255145530 0.310680570 C15 C 0.170748100 0.258087040 0.364853250 C16 C 0.070179220 0.329566510 0.212947630 C17 C 0.068636830 0.286141530 0.073154390 C18 C 0.167988770 0.143069970 0.251682610 C19 C 0.122590880 0.194512650 0.252956000 C20 C 0.215553290 0.148723730 0.307434310 C21 C 0.311303470 0.098722500 0.360843810 C22 C 0.312814650 0.161689050 0.422797600 C23 C 0.072444320 0.507905150 -0.009215190 C24 C 0.070923370 0.444936130 -0.071167160 C25 C -0.177852370 0.112387700 0.365565060 C26 C -0.176341700 0.175359770 0.427513210 N1 N -0.126908910 0.220641810 0.422111830 N2 N -0.129585200 0.109293500 0.312558910 N3 N 0.265104690 0.209697230 0.418319830 N4 N 0.262435410 0.098354610 0.308758210 N5 N 0.072453430 0.487161560 0.072094790 N6 N 0.069779200 0.375813000 -0.037455020 O1 O 0.353010110 0.168405780 0.471770860 O2 O 0.350234230 0.052974280 0.358212520 O3 O 0.073549060 0.570948540 -0.030525550 O4 O 0.070753450 0.455518310 -0.144091010 O5 O -0.218510030 0.068883450 0.363673170 O6 O -0.215743810 0.184324340 0.477227170 H1 H 0.071223030 0.348031960 0.345724460 H2 H -0.030747780 0.308032480 0.410856550 H3 H -0.035652870 0.104020100 0.210128860 H4 H 0.072477240 0.446061960 0.229589400 H5 H 0.066518100 0.152260970 0.153107420 H6 H 0.172243170 0.302370600 0.408885160 H7 H 0.067573720 0.242043170 0.028866030 H8 H 0.167349960 0.098365050 0.208150890 H9 H 0.073462250 0.529242990 0.112200940 H10 H 0.068785470 0.334875620 -0.079025480 H11 H 0.262054730 0.056541600 0.268279960 H12 H 0.266718560 0.250903560 0.459518150 H13 H -0.126539300 0.261888100 0.463315590 H14 H -0.131207520 0.067516470 0.272090990 #END data_TH5_00485 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.703 _cell_length_b 7.2436 _cell_length_c 34.1805 _cell_angle_alpha 90.0 _cell_angle_beta 86.4368 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.544652230 0.826237410 0.363959860 C2 C 0.753696660 0.414403930 0.296809710 C3 C 0.301574090 0.802899390 0.367001160 C4 C 0.194540600 0.698290160 0.377462910 C5 C 0.632469410 0.516698210 0.354370460 C6 C 0.206371400 0.523315680 0.394359460 C7 C 0.741870450 0.589378060 0.279913580 C8 C 0.325247860 0.452765360 0.400810780 C9 C 0.609860190 0.831700610 0.402482770 C10 C 0.674815610 0.728618830 0.300472200 C11 C 0.566549010 0.502408400 0.395230210 C12 C 0.430394190 0.556927080 0.390396450 C13 C 0.712715320 0.967749480 0.456051980 C14 C 0.418541840 0.732219430 0.373470090 C15 C 0.654933010 0.986645800 0.420591360 C16 C 0.620619050 0.691987450 0.337443490 C17 C 0.698483440 0.378480550 0.334283190 C18 C 0.678620090 0.636517180 0.454399990 C19 C 0.621716950 0.656409130 0.419409340 C20 C 0.724554420 0.792774970 0.472947300 C21 C 0.831114460 0.924822370 0.528957450 C22 C 0.818149250 1.116498650 0.510448620 C23 C 0.866299950 0.492136090 0.219793560 C24 C 0.879245580 0.300450920 0.238301340 C25 C -0.023968880 0.480130130 0.399255020 C26 C -0.036928360 0.671801960 0.380742600 N1 N 0.074468070 0.763003020 0.371575340 N2 N 0.097385220 0.424052520 0.404305560 N3 N 0.759748180 1.119375670 0.475515460 N4 N 0.782686500 0.780422440 0.508243440 N5 N 0.798314030 0.618983200 0.242575080 N6 N 0.821232450 0.280040190 0.275306450 O1 O 0.856521260 1.254314570 0.525532780 O2 O 0.880267630 0.902955430 0.559464810 O3 O 0.912532040 0.528390950 0.187594620 O4 O 0.936249570 0.177001120 0.221519900 O5 O -0.113912440 0.385880080 0.408644920 O6 O -0.137668350 0.737233010 0.374705400 H1 H 0.535456040 0.962292040 0.350821070 H2 H 0.291384550 0.938195110 0.353940930 H3 H 0.333374060 0.317159470 0.413908070 H4 H 0.666215690 0.863594650 0.287126990 H5 H 0.575751430 0.366349630 0.408366570 H6 H 0.646241740 1.122722450 0.407759040 H7 H 0.708201880 0.242560950 0.347098190 H8 H 0.688259920 0.501694070 0.467724990 H9 H 0.790580930 0.744663030 0.229993750 H10 H 0.830570700 0.153005930 0.287126820 H11 H 0.791912270 0.654971460 0.520800150 H12 H 0.751888840 1.246631630 0.463668190 H13 H 0.064440740 0.889121780 0.359394690 H14 H 0.104442270 0.297471210 0.416532200 #END data_TH5_00486 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 40.3759 _cell_length_b 11.3592 _cell_length_c 14.3655 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.630532660 0.222666110 0.330391110 C2 C 0.725127950 0.391833360 0.295267480 C3 C 0.629120310 -0.006270210 0.324110710 C4 C 0.640111300 -0.113062790 0.361915250 C5 C 0.685030250 0.285083090 0.385883540 C6 C 0.661855040 -0.113095670 0.437990020 C7 C 0.703384180 0.391870530 0.219194030 C8 C 0.672631280 -0.006336350 0.476337810 C9 C 0.616158220 0.284143570 0.415990860 C10 C 0.672272310 0.338059120 0.226771960 C11 C 0.670774440 0.222606420 0.471183470 C12 C 0.661662840 0.098661930 0.438594900 C13 C 0.575857230 0.389215710 0.507123370 C14 C 0.639879270 0.098694830 0.362383820 C15 C 0.585305260 0.336248210 0.423129460 C16 C 0.663247430 0.285117660 0.309671990 C17 C 0.715783360 0.337987150 0.379002480 C18 C 0.628815950 0.336194870 0.575354240 C19 C 0.637941650 0.284114850 0.492202550 C20 C 0.597601570 0.389190580 0.583196160 C21 C 0.557077010 0.497481600 0.680695790 C22 C 0.533257500 0.497512820 0.597360240 C23 C 0.743695760 0.501931900 0.122234440 C24 C 0.767516770 0.501881760 0.205568320 C25 C 0.663119680 -0.331372360 0.441049420 C26 C 0.639302320 -0.331336060 0.357707640 N1 N 0.630034350 -0.221311760 0.325987840 N2 N 0.672155340 -0.221376200 0.473353750 N3 N 0.545053910 0.442946830 0.518035230 N4 N 0.587176540 0.442902000 0.665398530 N5 N 0.713706850 0.446465730 0.137254070 N6 N 0.755826240 0.446402950 0.284620860 O1 O 0.506173930 0.542246710 0.601406040 O2 O 0.549835410 0.542170800 0.754173780 O3 O 0.750844830 0.547410520 0.048987880 O4 O 0.794513310 0.547305640 0.201746030 O5 O 0.673142330 -0.421516060 0.475514240 O6 O 0.629484510 -0.421449470 0.322731250 H1 H 0.613625680 0.222694550 0.271236780 H2 H 0.612288500 -0.007219430 0.265220260 H3 H 0.689464730 -0.007337550 0.535224020 H4 H 0.655625480 0.338576160 0.167464290 H5 H 0.687683100 0.222583540 0.530333990 H6 H 0.568287120 0.336751400 0.364659930 H7 H 0.732799810 0.338455070 0.437475990 H8 H 0.645463110 0.336660590 0.634661620 H9 H 0.698269730 0.447203590 0.081720900 H10 H 0.771793830 0.447078540 0.338956710 H11 H 0.602610910 0.443575390 0.720938460 H12 H 0.529085360 0.443669140 0.463701830 H13 H 0.614337930 -0.222691560 0.271039360 H14 H 0.687859510 -0.222805160 0.528284010 #END data_TH5_00487 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 22.7167 _cell_length_b 54.9517 _cell_length_c 8.9121 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.375532650 0.576210210 0.426334870 C2 C 0.238285840 0.559911350 0.108727370 C3 C 0.393383410 0.545106030 0.641830850 C4 C 0.408125260 0.521264470 0.683037770 C5 C 0.335652850 0.554505630 0.209433140 C6 C 0.420123520 0.503837080 0.572316850 C7 C 0.226287870 0.577339240 0.219443340 C8 C 0.417390700 0.510232810 0.420273680 C9 C 0.427459980 0.583211350 0.326153210 C10 C 0.269371990 0.583344360 0.325693980 C11 C 0.397737370 0.543957120 0.221420580 C12 C 0.402804060 0.533804290 0.380590310 C13 C 0.507472230 0.607795720 0.235173310 C14 C 0.390785280 0.551263320 0.491511470 C15 C 0.461127740 0.604113720 0.336418010 C16 C 0.323632860 0.571964570 0.320351620 C17 C 0.293381340 0.548469960 0.104138980 C18 C 0.485133130 0.569242670 0.114851850 C19 C 0.439478860 0.565752940 0.215228060 C20 C 0.519468220 0.590369340 0.124445850 C21 C 0.602507540 0.614893020 0.025496170 C22 C 0.589365090 0.633983290 0.146789980 C23 C 0.125366290 0.583731010 0.120798580 C24 C 0.138507830 0.564637540 -0.000479730 C25 C 0.438541310 0.472097440 0.764555560 C26 C 0.425393040 0.491188030 0.885845710 N1 N 0.411356690 0.514100370 0.832889690 N2 N 0.434597960 0.480340960 0.618409110 N3 N 0.542753050 0.628538390 0.240594010 N4 N 0.565989570 0.594781250 0.026094560 N5 N 0.170890300 0.588260950 0.219782280 N6 N 0.194133620 0.554502440 0.005302750 O1 O 0.617941430 0.652405710 0.158634560 O2 O 0.642039290 0.617409130 -0.063692580 O3 O 0.078459260 0.593982600 0.128393520 O4 O 0.102547130 0.558979650 -0.093913450 O5 O 0.451370610 0.451380860 0.795588980 O6 O 0.427262110 0.486375900 1.017930190 H1 H 0.366202160 0.589761580 0.512425660 H2 H 0.384177110 0.558458860 0.728422600 H3 H 0.426757280 0.496603880 0.335446950 H4 H 0.259634960 0.596859740 0.410939380 H5 H 0.407063670 0.530406120 0.135324560 H6 H 0.452209800 0.617716930 0.421714910 H7 H 0.302221330 0.535004440 0.017963450 H8 H 0.494786960 0.555866110 0.028716820 H9 H 0.161582890 0.600882740 0.299063140 H10 H 0.202153540 0.541952190 -0.075312770 H11 H 0.575184480 0.582359580 -0.054463390 H12 H 0.534617750 0.641286460 0.319944540 H13 H 0.402798460 0.526485530 0.914114350 H14 H 0.443375210 0.467556910 0.539725660 #END data_TH5_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 12.0044 _cell_length_b 13.5784 _cell_length_c 19.5361 _cell_angle_alpha 90.0 _cell_angle_beta 115.0935 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.909585050 0.517726310 0.213559070 C2 C 1.113283630 0.481470720 0.453937650 C3 C 0.719122240 0.633802680 0.166606530 C4 C 0.673033230 0.728703880 0.166259450 C5 C 1.056611640 0.572851080 0.338512040 C6 C 0.752845440 0.804823200 0.206480170 C7 C 1.033475830 0.405350070 0.413717600 C8 C 0.878829140 0.786120250 0.247091760 C9 C 1.010141210 0.537529030 0.186832550 C10 C 0.964913480 0.413291890 0.335366190 C11 C 1.057295730 0.658600870 0.287997090 C12 C 0.923543680 0.692241340 0.247133650 C13 C 1.124140960 0.516216580 0.112056890 C14 C 0.843587540 0.615984890 0.206838970 C15 C 1.026745280 0.488900590 0.129648110 C16 C 0.976657250 0.496594040 0.298219380 C17 C 1.124618350 0.565615200 0.415850130 C18 C 1.186460410 0.641209350 0.210135450 C19 C 1.090101020 0.613783570 0.227127650 C20 C 1.203958510 0.592330790 0.152280580 C21 C 1.325192000 0.573932780 0.077081330 C22 C 1.237757920 0.490550550 0.033019840 C23 C 1.088177880 0.307584110 0.530811830 C24 C 1.175596960 0.390976430 0.574873030 C25 C 0.580771160 0.924567000 0.166552610 C26 C 0.493338560 0.841179190 0.122497300 N1 N 0.548398260 0.750628500 0.126654640 N2 N 0.703004250 0.898081810 0.204568500 N3 N 1.144987380 0.469620120 0.054960390 N4 N 1.299608800 0.617062370 0.132881840 N5 N 1.025091780 0.322997790 0.453904580 N6 N 1.179698170 0.470449490 0.531815210 O1 O 1.249827430 0.446717630 -0.017176090 O2 O 1.410089830 0.599577850 0.063584460 O3 O 1.075933920 0.233972060 0.561598500 O4 O 1.236172610 0.386846390 0.642369370 O5 O 0.544562850 1.007240990 0.167642920 O6 O 0.384284960 0.854377320 0.086889820 H1 H 0.847527400 0.458536260 0.182285930 H2 H 0.656554440 0.575397520 0.135282540 H3 H 0.939825590 0.845563240 0.278040940 H4 H 0.903391470 0.353946690 0.304763680 H5 H 1.119356610 0.717786490 0.319275300 H6 H 0.965482180 0.429881320 0.098166130 H7 H 1.186664390 0.624118390 0.447516700 H8 H 1.248773480 0.700030730 0.240929520 H9 H 0.967839330 0.267422140 0.425623680 H10 H 1.237702460 0.524816720 0.561623230 H11 H 1.357999480 0.671888540 0.161430280 H12 H 1.088109070 0.414508800 0.025421540 H13 H 0.489629590 0.696403640 0.097350240 H14 H 0.759506160 0.953796650 0.233345790 #END data_TH5_00489 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.0764 _cell_length_b 14.7081 _cell_length_c 10.2134 _cell_angle_alpha 97.6562 _cell_angle_beta 74.8424 _cell_angle_gamma 87.9282 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.832106380 0.696846030 0.897299110 C2 C 0.960112860 0.914781960 1.129421340 C3 C 0.791917320 0.545359360 1.001573440 C4 C 0.730919700 0.502815240 1.110564920 C5 C 0.808346320 0.824534900 1.084423940 C6 C 0.651999040 0.555294230 1.223243930 C7 C 1.039032820 0.862306120 1.016740760 C8 C 0.633996180 0.650372340 1.227051190 C9 C 0.734785280 0.746165940 0.857671910 C10 C 1.002046640 0.790508390 0.937600910 C11 C 0.686047570 0.793970750 1.105836240 C12 C 0.694564870 0.691808170 1.119047920 C13 C 0.625697290 0.792431620 0.708365540 C14 C 0.773626460 0.639234000 1.006163960 C15 C 0.720167480 0.742858450 0.727306410 C16 C 0.887409230 0.771962630 0.971541620 C17 C 0.844120250 0.895518810 1.163083350 C18 C 0.562251590 0.847878570 0.952775810 C19 C 0.655723740 0.798742810 0.970553580 C20 C 0.546780910 0.844915740 0.821041900 C21 C 0.430636430 0.895052330 0.672418370 C22 C 0.517088240 0.837560870 0.548985540 C23 C 1.199160520 0.952888740 1.057831330 C24 C 1.112707650 1.010369370 1.181277860 C25 C 0.604309990 0.417136920 1.336150550 C26 C 0.690771440 0.359649450 1.212719850 N1 N 0.746110690 0.408456350 1.111098700 N2 N 0.593232190 0.510114940 1.329374530 N3 N 0.606939160 0.791468470 0.579181420 N4 N 0.454068710 0.893140950 0.797452110 N5 N 1.153569770 0.883882510 0.987001240 N6 N 1.000689720 0.985540420 1.205271010 O1 O 0.506699150 0.833284140 0.433977830 O2 O 0.348213000 0.938658800 0.660246970 O3 O 1.299734130 0.967388740 1.025585440 O4 O 1.141257300 1.072750460 1.251888690 O5 O 0.550180800 0.383007210 1.431985880 O6 O 0.708685210 0.277626210 1.205726880 H1 H 0.893474510 0.656041890 0.809682530 H2 H 0.852811250 0.504106530 0.914826040 H3 H 0.572708550 0.690368080 1.314758500 H4 H 1.063839270 0.750300130 0.850584040 H5 H 0.624686030 0.834779380 1.193454200 H6 H 0.780755630 0.702442740 0.639394600 H7 H 0.783725430 0.936559940 1.250515090 H8 H 0.500660850 0.888720930 1.039311880 H9 H 1.211563470 0.846587940 0.905925120 H10 H 0.944702270 1.024030160 1.286942540 H11 H 0.396354650 0.931344340 0.877830000 H12 H 0.663209600 0.753879800 0.496822400 H13 H 0.802832020 0.369657290 1.030430720 H14 H 0.535961250 0.547106550 1.411437890 #END data_TH5_00490 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 10.9412 _cell_length_b 18.6133 _cell_length_c 27.4432 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.749457430 0.968457630 0.595103900 C2 C 0.907088840 0.904460330 0.732132750 C3 C 0.512738220 0.961832570 0.586871660 C4 C 0.398456220 0.984767880 0.603875880 C5 C 0.801129710 0.988572280 0.680716990 C6 C 0.391217950 1.033378480 0.642784490 C7 C 0.914331520 0.855850780 0.693224340 C8 C 0.498253680 1.059102790 0.664730470 C9 C 0.812851440 1.039911540 0.584375570 C10 C 0.864528820 0.873908570 0.647806030 C11 C 0.736062620 1.058421620 0.667113120 C12 C 0.610669500 1.036185570 0.647721250 C13 C 0.926416530 1.126768890 0.537873350 C14 C 0.617920880 0.987488210 0.608741640 C15 C 0.872769590 1.058664300 0.541864750 C16 C 0.808382670 0.939874280 0.641738500 C17 C 0.850038110 0.971181300 0.725665140 C18 C 0.858298460 1.155932990 0.619723250 C19 C 0.805604410 1.088609450 0.623355110 C20 C 0.919186250 1.175377820 0.576782830 C21 C 1.035893990 1.267185090 0.530669030 C22 C 1.043818240 1.213935100 0.488046030 C23 C 1.023915800 0.766880760 0.744398970 C24 C 1.015971720 0.820128650 0.787023500 C25 C 0.164658900 1.032832590 0.639599450 C26 C 0.172588200 0.979577060 0.596979060 N1 N 0.289646130 0.960571130 0.583142380 N2 N 0.275623790 1.054735360 0.658514120 N3 N 0.987869250 1.148376530 0.495848500 N4 N 0.973867020 1.242538300 0.571222830 N5 N 0.971895110 0.790092130 0.701298800 N6 N 0.957874790 0.884257690 0.776668360 O1 O 1.095457540 1.228703960 0.450483870 O2 O 1.080912470 1.326321210 0.528613180 O3 O 1.072344420 0.708924540 0.748538950 O4 O 1.057768270 0.806531300 0.826676670 O5 O 0.067948470 1.053818000 0.655280830 O6 O 0.082483710 0.956187600 0.577155060 H1 H 0.755088640 0.930658720 0.564850150 H2 H 0.517331380 0.924191900 0.556728720 H3 H 0.491639190 1.096718640 0.694827910 H4 H 0.870619890 0.835890940 0.617924050 H5 H 0.730436960 1.096216990 0.697369060 H6 H 0.878889500 1.021435240 0.511530280 H7 H 0.844924710 1.008424450 0.756021210 H8 H 0.853225730 1.193960820 0.649629600 H9 H 0.977831290 0.754434470 0.673541430 H10 H 0.953341590 0.918803720 0.805106110 H11 H 0.969393570 1.278217330 0.599011270 H12 H 0.993851150 1.113847740 0.467443620 H13 H 0.293418060 0.925441130 0.555017650 H14 H 0.268940390 1.089818240 0.686579840 #END data_TH5_00491 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.7119 _cell_length_b 14.8702 _cell_length_c 26.5312 _cell_angle_alpha 90.0 _cell_angle_beta 37.2891 _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 0.172458930 0.892033450 0.289348660 C2 C 0.043520570 0.662958580 0.303846280 C3 C 0.214686040 0.876706090 0.355828220 C4 C 0.267242910 0.831257620 0.357417710 C5 C 0.180091830 0.743105430 0.245262530 C6 C 0.328625430 0.759763850 0.302474960 C7 C -0.017861520 0.734452550 0.358786780 C8 C 0.337512900 0.733642100 0.245887250 C9 C 0.253060250 0.919851120 0.197997810 C10 C 0.020249320 0.810682700 0.356773760 C11 C 0.286059690 0.759718180 0.187665390 C12 C 0.285375190 0.778861110 0.244739370 C13 C 0.346287590 1.019146510 0.081729550 C14 C 0.223883230 0.850485300 0.299780280 C15 C 0.268584970 1.004829100 0.167831340 C16 C 0.118598590 0.814727830 0.300303620 C17 C 0.143080730 0.667617400 0.246831580 C18 C 0.391407060 0.861767390 0.057888720 C19 C 0.314552020 0.848227590 0.142955230 C20 C 0.407666180 0.947652210 0.026786520 C21 C 0.506640780 1.046658310 -0.095629770 C22 C 0.439401030 1.124976540 -0.035442000 C23 C -0.161506530 0.655192980 0.421732890 C24 C -0.094265470 0.576869430 0.361552110 C25 C 0.376169780 0.736580930 0.359332300 C26 C 0.308921520 0.814895030 0.419524490 N1 N 0.260612770 0.854953440 0.412661810 N2 N 0.379517730 0.716459340 0.306231600 N3 N 0.365162630 1.103446050 0.048056130 N4 N 0.484059900 0.964949810 -0.058376680 N5 N -0.116419990 0.726941870 0.414457290 N6 N 0.002486470 0.588452010 0.308025400 O1 O 0.451048950 1.199890210 -0.059836410 O2 O 0.574316550 1.056327910 -0.170166610 O3 O -0.247617630 0.653688160 0.471703340 O4 O -0.124357860 0.510106580 0.361391150 O5 O 0.422584120 0.695777600 0.358834190 O6 O 0.299301140 0.839332160 0.469180580 H1 H 0.124728080 0.947624470 0.332070530 H2 H 0.167371220 0.931963460 0.398623370 H3 H 0.385227440 0.678208900 0.203622750 H4 H -0.027896910 0.865656230 0.399575560 H5 H 0.333784580 0.704123880 0.144945690 H6 H 0.221500080 1.060631010 0.209828280 H7 H 0.189968970 0.611904960 0.204568610 H8 H 0.439348760 0.806879850 0.014821880 H9 H -0.161648780 0.778041310 0.454516560 H10 H 0.045909710 0.536292110 0.268739630 H11 H 0.529004020 0.913981020 -0.098823430 H12 H 0.321452160 1.155731490 0.086962120 H13 H 0.216562240 0.906445360 0.452728680 H14 H 0.424128640 0.664702240 0.266940610 #END data_TH5_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 26.847 _cell_length_b 11.2895 _cell_length_c 20.4118 _cell_angle_alpha 90.0 _cell_angle_beta 99.3708 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.117520010 0.249138930 0.661796570 C2 C 0.235970540 0.121042580 0.813014380 C3 C 0.143319140 0.326850810 0.552035660 C4 C 0.165859210 0.302593450 0.496224840 C5 C 0.178903760 0.100172700 0.709854720 C6 C 0.185464170 0.189616000 0.487590360 C7 C 0.216364860 0.234017320 0.821650530 C8 C 0.182550970 0.100779140 0.534758570 C9 C 0.077656440 0.151541270 0.657540820 C10 C 0.177768410 0.280095850 0.773959750 C11 C 0.153803570 0.040049470 0.645817490 C12 C 0.160244400 0.125478510 0.589697800 C13 C -0.004640530 0.066628210 0.656538820 C14 C 0.140603090 0.238659510 0.598347180 C15 C 0.027053180 0.165940420 0.661360360 C16 C 0.159263380 0.213352810 0.718505520 C17 C 0.217000510 0.054021960 0.756678890 C18 C 0.066283450 -0.060132130 0.644089980 C19 C 0.097296980 0.038358510 0.648893200 C20 C 0.014964650 -0.046350090 0.647909050 C21 C -0.068947550 -0.139161120 0.646464530 C22 C -0.090423800 -0.015398700 0.655920480 C23 C 0.274263120 0.260806450 0.928397590 C24 C 0.295743950 0.137049770 0.918933930 C25 C 0.212428820 0.250240900 0.381930930 C26 C 0.190955900 0.374006160 0.391392490 N1 N 0.169581490 0.388274300 0.448066730 N2 N 0.207559830 0.169422680 0.431340840 N3 N -0.055911510 0.076206240 0.660074080 N4 N -0.017932780 -0.142650340 0.643359480 N5 N 0.236364340 0.297571660 0.878435660 N6 N 0.274340100 0.078720550 0.861709330 O1 O -0.134404980 0.000056850 0.659435870 O2 O -0.095038360 -0.226809910 0.642090290 O3 O 0.289603960 0.321187810 0.976250820 O4 O 0.328985220 0.094332020 0.958898410 O5 O 0.232134300 0.225953280 0.334541110 O6 O 0.192776140 0.452835570 0.351888910 H1 H 0.102276010 0.336986570 0.668512320 H2 H 0.128257550 0.414600900 0.558248560 H3 H 0.197844510 0.013618440 0.527604750 H4 H 0.162855610 0.367648420 0.781119220 H5 H 0.169049860 -0.047797620 0.639106610 H6 H 0.011497650 0.253007690 0.668036200 H7 H 0.232439070 -0.033339800 0.750470460 H8 H 0.081081370 -0.147980380 0.637406050 H9 H 0.222582470 0.379290020 0.885356140 H10 H 0.288876570 -0.002723780 0.856153730 H11 H -0.004321440 -0.224797430 0.637117780 H12 H -0.070613820 0.157228530 0.666304380 H13 H 0.155598350 0.470288490 0.453630250 H14 H 0.221886260 0.088264370 0.424429190 #END data_TH5_00493 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 34.1969 _cell_length_b 7.5818 _cell_length_c 21.5532 _cell_angle_alpha 90.0 _cell_angle_beta 103.1893 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.108827480 0.650629470 0.275619580 C2 C 0.054020480 1.134977450 0.316626520 C3 C 0.098752270 0.560174950 0.156524920 C4 C 0.104139350 0.602898060 0.095773080 C5 C 0.105547010 0.972124200 0.282006720 C6 C 0.122982990 0.761414460 0.086055830 C7 C 0.035177520 0.976463340 0.326346030 C8 C 0.136458090 0.877375620 0.137079710 C9 C 0.151667440 0.665032940 0.316125000 C10 C 0.051717940 0.814931770 0.313757280 C11 C 0.143701420 0.943999860 0.257636200 C12 C 0.131018550 0.834183840 0.196883070 C13 C 0.211202900 0.574854870 0.392370530 C14 C 0.112141570 0.675379220 0.206618120 C15 C 0.171760070 0.541057410 0.358782530 C16 C 0.086669530 0.813323440 0.291742240 C17 C 0.089424860 1.132133200 0.294309040 C18 C 0.209465580 0.858259520 0.339344120 C19 C 0.170544870 0.823838750 0.306392200 C20 C 0.230045750 0.733375390 0.382657020 C21 C 0.292296120 0.647833390 0.460787820 C22 C 0.271654070 0.474183690 0.471430240 C23 C -0.018812330 1.136910030 0.362500090 C24 C 0.001827630 1.310559110 0.351847030 C25 C 0.115605440 0.694145640 -0.028659730 C26 C 0.094960070 0.520503510 -0.018015830 N1 N 0.091205880 0.491501050 0.043657980 N2 N 0.127707850 0.798569750 0.024833750 N3 N 0.232803240 0.454398120 0.435907950 N4 N 0.269304080 0.761479530 0.417093150 N5 N 0.000012780 0.985524980 0.348595490 N6 N 0.036515960 1.292587220 0.329772950 O1 O 0.288388250 0.363406570 0.508318870 O2 O 0.326229640 0.681711340 0.488801590 O3 O -0.049329130 1.133948060 0.381682210 O4 O -0.011496030 1.452269190 0.362146190 O5 O 0.120777760 0.735602650 -0.080273610 O6 O 0.082928260 0.417301160 -0.060763240 H1 H 0.094174840 0.527373680 0.283176750 H2 H 0.084129570 0.437129660 0.163537370 H3 H 0.151007370 0.999751060 0.129046550 H4 H 0.036893290 0.692975120 0.321438640 H5 H 0.158351950 1.067262880 0.250081040 H6 H 0.157447600 0.417929210 0.366652920 H7 H 0.103775030 1.255592150 0.286947310 H8 H 0.224325720 0.980557460 0.332176460 H9 H -0.013934220 0.872134400 0.355846090 H10 H 0.049781930 1.408133750 0.322981010 H11 H 0.283306420 0.875350090 0.410581920 H12 H 0.219589560 0.339332330 0.443431330 H13 H 0.077539660 0.376562680 0.049938350 H14 H 0.141260920 0.912560310 0.017080640 #END data_TH5_00494 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.764 _cell_length_b 17.5721 _cell_length_c 38.5886 _cell_angle_alpha 90.0 _cell_angle_beta 31.4488 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.039726690 0.252088920 0.030984170 C2 C -0.244416560 0.361386510 0.212595610 C3 C 0.051672790 0.104099470 0.027301170 C4 C -0.027565060 0.035039800 0.054011050 C5 C -0.207694350 0.292371290 0.145800130 C6 C -0.185910520 0.034968840 0.107076420 C7 C -0.086072460 0.361460230 0.159530370 C8 C -0.265184150 0.103957280 0.133488650 C9 C -0.005929460 0.291804690 0.014214650 C10 C 0.011774280 0.326695450 0.099264750 C11 C -0.253326370 0.251958370 0.129193650 C12 C -0.186090030 0.171857020 0.106831040 C13 C 0.030748840 0.359719580 -0.052859930 C14 C -0.027457860 0.171928070 0.053668870 C15 C 0.091436230 0.325508140 -0.045574360 C16 C -0.049064240 0.292443420 0.092639400 C17 C -0.305086660 0.326549500 0.205452810 C18 C -0.225417210 0.325374210 0.060612270 C19 C -0.164561820 0.291736350 0.067376630 C20 C -0.127596490 0.359653660 0.000206360 C21 C -0.097199340 0.429646770 -0.066450450 C22 C 0.076260790 0.429721410 -0.124581530 C23 C -0.116511620 0.432618420 0.225893730 C24 C -0.289974960 0.432531580 0.284027510 C25 C -0.193438630 -0.106135920 0.109925670 C26 C -0.019979010 -0.106058020 0.051798020 N1 N 0.046646260 -0.034913190 0.029301550 N2 N -0.260090520 -0.035051110 0.132097070 N3 N 0.123770840 0.394472780 -0.112042740 N4 N -0.182968650 0.394347540 -0.009244360 N5 N -0.030726330 0.396779870 0.168841250 N6 N -0.337458580 0.396643040 0.271633720 O1 O 0.164187700 0.458658490 -0.177365160 O2 O -0.153780860 0.458509630 -0.070808460 O3 O -0.059941220 0.462043510 0.230122720 O4 O -0.377922970 0.461875910 0.336691870 O5 O -0.265691100 -0.164430930 0.134282880 O6 O 0.052281820 -0.164288090 0.027731350 H1 H 0.162851300 0.252145960 -0.010277390 H2 H 0.174249790 0.103524330 -0.013777060 H3 H -0.387760550 0.103271600 0.174569080 H4 H 0.134180250 0.327068200 0.058494980 H5 H -0.376452550 0.251904950 0.170458020 H6 H 0.214182540 0.325871850 -0.086962540 H7 H -0.427832380 0.326813540 0.246838460 H8 H -0.347824750 0.325636770 0.101382880 H9 H 0.083376350 0.397292800 0.130962190 H10 H -0.452048720 0.397043930 0.310396660 H11 H -0.297070530 0.394746910 0.028630570 H12 H 0.238360450 0.394975530 -0.150806910 H13 H 0.160988950 -0.035769250 -0.009009990 H14 H -0.374437260 -0.036010730 0.170420700 #END data_TH5_00495 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.9337 _cell_length_b 12.0275 _cell_length_c 27.5795 _cell_angle_alpha 90.0 _cell_angle_beta 120.0292 _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 0.456479560 0.749238870 0.060231430 C2 C 0.680783860 0.631404930 0.145223350 C3 C 0.355271330 0.614755280 0.054083890 C4 C 0.328347800 0.551415850 0.082655340 C5 C 0.573361470 0.704705270 0.144441770 C6 C 0.366200520 0.550291700 0.141356370 C7 C 0.642932970 0.632532410 0.086522950 C8 C 0.431017390 0.612502860 0.171547190 C9 C 0.462912240 0.864544940 0.085599180 C10 C 0.569803010 0.670054730 0.056719870 C11 C 0.526535180 0.747158170 0.168870480 C12 C 0.457206020 0.674782640 0.143015150 C13 C 0.446502150 1.062345940 0.086423650 C14 C 0.419284030 0.675910600 0.084208010 C15 C 0.435846870 0.963168280 0.056654030 C16 C 0.535441410 0.705832360 0.085635230 C17 C 0.645546770 0.667800760 0.174184810 C18 C 0.511597910 0.960922560 0.174116040 C19 C 0.500835810 0.863420070 0.144406490 C20 C 0.484359120 1.061223920 0.145124440 C21 C 0.469208460 1.265055080 0.148721470 C22 C 0.427740110 1.266284760 0.084417280 C23 C 0.751896370 0.557051510 0.084581430 C24 C 0.793358940 0.555806700 0.148886270 C25 C 0.274248970 0.421885940 0.142503060 C26 C 0.232786040 0.423110500 0.078198290 N1 N 0.264105590 0.488283490 0.054328980 N2 N 0.337431760 0.486103810 0.168040710 N3 N 0.420355880 1.164000540 0.059312360 N4 N 0.493693070 1.161827400 0.173024750 N5 N 0.680136900 0.595582920 0.059444730 N6 N 0.753461240 0.593408060 0.173155170 O1 O 0.403467050 1.350986460 0.057959740 O2 O 0.479471510 1.348728800 0.175835910 O3 O 0.780365910 0.526393900 0.058149760 O4 O 0.856368800 0.524099250 0.176028600 O5 O 0.252818520 0.368352500 0.168607030 O6 O 0.176815390 0.370588280 0.050727530 H1 H 0.427048120 0.750113520 0.014587210 H2 H 0.325549340 0.615055330 0.008635730 H3 H 0.459901030 0.611057190 0.216980570 H4 H 0.540996400 0.670586180 0.011282950 H5 H 0.555971610 0.746281060 0.214514760 H6 H 0.406465700 0.964947470 0.011216670 H7 H 0.675344030 0.666594850 0.219629490 H8 H 0.540828710 0.960964570 0.219560510 H9 H 0.653515500 0.595916890 0.017060580 H10 H 0.781504340 0.592105940 0.215550360 H11 H 0.520918720 1.162327700 0.215419680 H12 H 0.392913980 1.166122940 0.016927730 H13 H 0.236174110 0.488256650 0.011928540 H14 H 0.364164130 0.484462730 0.210419870 #END data_TH5_00496 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.9464 _cell_length_b 14.8836 _cell_length_c 23.2484 _cell_angle_alpha 90.0 _cell_angle_beta 127.2872 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.249563580 0.602766580 0.965224760 C2 C 0.206171720 0.616678100 0.757475390 C3 C 0.148421370 0.533654890 0.970075860 C4 C 0.104935290 0.458919080 0.957392880 C5 C 0.239741230 0.536471520 0.863418570 C6 C 0.111834350 0.379551120 0.929508410 C7 C 0.199275100 0.696046410 0.785360150 C8 C 0.162224950 0.374836920 0.914275730 C9 C 0.326631160 0.562826320 1.013927920 C10 C 0.212744660 0.695366600 0.852749590 C11 C 0.262331810 0.455879530 0.913617780 C12 C 0.204926300 0.448913970 0.926952040 C13 C 0.453297440 0.552085540 1.117316630 C14 C 0.198015810 0.528424800 0.954888300 C15 C 0.385976720 0.597188990 1.079128360 C16 C 0.232830430 0.615982710 0.891353110 C17 C 0.226547010 0.536543830 0.796950190 C18 C 0.399785260 0.438377370 1.023328080 C19 C 0.333543900 0.483316480 0.985992040 C20 C 0.460198460 0.472721320 1.089430350 C21 C 0.591081870 0.457930070 1.194698430 C22 C 0.583522780 0.544871950 1.225245370 C23 C 0.164365230 0.782441140 0.677467760 C24 C 0.171913740 0.695493340 0.646917590 C25 C 0.016196070 0.304200680 0.930764600 C26 C 0.008634330 0.391147750 0.961305550 N1 N 0.054104790 0.460612390 0.971744540 N2 N 0.067467930 0.306866310 0.917727380 N3 N 0.514820390 0.583818790 1.183255210 N4 N 0.528189280 0.430080120 1.129233750 N5 N 0.178883050 0.774206260 0.744246940 N6 N 0.192249030 0.620461230 0.690233290 O1 O 0.634283680 0.576546290 1.281985450 O2 O 0.648136490 0.417164130 1.225995650 O3 O 0.146950920 0.852771910 0.645098270 O4 O 0.160779550 0.693382960 0.589092120 O5 O -0.020295030 0.238440580 0.919091120 O6 O -0.034162050 0.397829540 0.975069930 H1 H 0.244199640 0.664482170 0.986906010 H2 H 0.142653990 0.594773510 0.991675210 H3 H 0.167135560 0.313078410 0.892700470 H4 H 0.207248780 0.757175180 0.873846180 H5 H 0.267694810 0.394167670 0.891932050 H6 H 0.381217680 0.658576570 1.101191500 H7 H 0.231734320 0.475473940 0.774877270 H8 H 0.405710620 0.376892330 1.002216390 H9 H 0.173683920 0.832052100 0.763683880 H10 H 0.197005180 0.563675640 0.669395100 H11 H 0.534011500 0.372695390 1.109783420 H12 H 0.510677820 0.641063310 1.204075540 H13 H 0.048497790 0.517470690 0.991887170 H14 H 0.071830370 0.249092550 0.897605520 #END data_TH5_00497 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.2172 _cell_length_b 14.7828 _cell_length_c 18.5954 _cell_angle_alpha 90.0 _cell_angle_beta 119.0202 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.913252180 0.594710030 0.217865350 C2 C 1.142094980 0.498951940 0.465506200 C3 C 0.733587890 0.707040710 0.191617960 C4 C 0.698870910 0.790864040 0.209532590 C5 C 1.080208300 0.612188380 0.359960660 C6 C 0.790510640 0.849565960 0.265819970 C7 C 1.050459500 0.440248770 0.409219250 C8 C 0.916962380 0.824504810 0.304253320 C9 C 1.009440590 0.622660280 0.191866890 C10 C 0.973342300 0.467937000 0.327800460 C11 C 1.082852250 0.703349760 0.322038120 C12 C 0.950407480 0.741647720 0.286219770 C13 C 1.107412550 0.627879550 0.106696940 C14 C 0.858602310 0.682840480 0.229829390 C15 C 1.012184350 0.595894980 0.121495350 C16 C 0.988405050 0.553380090 0.303572310 C17 C 1.156715270 0.585406570 0.440435520 C18 C 1.195566230 0.713350810 0.234131210 C19 C 1.101249210 0.681465790 0.248257340 C20 C 1.199057360 0.686576170 0.162986470 C21 C 1.304323760 0.694711500 0.077826230 C22 C 1.203933370 0.630409260 0.016164950 C23 C 1.109981280 0.320771320 0.515375060 C24 C 1.210358100 0.385082260 0.577038090 C25 C 0.630147960 0.963649920 0.247551330 C26 C 0.529759300 0.899340990 0.185895610 N1 N 0.574222620 0.818555580 0.172761910 N2 N 0.751740250 0.932268760 0.281799100 N3 N 1.114517150 0.603017260 0.036750780 N4 N 1.292049700 0.716718760 0.145793830 N5 N 1.039205070 0.354875150 0.436833930 N6 N 1.216722460 0.468587810 0.545867360 O1 O 1.203779550 0.605823410 -0.045792370 O2 O 1.387792590 0.723708900 0.067232210 O3 O 1.094561740 0.245800900 0.534628260 O4 O 1.278554700 0.363695450 0.647666780 O5 O 0.603941490 1.036378040 0.264600110 O6 O 0.419914070 0.918486950 0.151583040 H1 H 0.841997740 0.549063130 0.174098990 H2 H 0.661913900 0.662097440 0.147949980 H3 H 0.987164540 0.870443010 0.347733180 H4 H 0.902688710 0.421973790 0.284715250 H5 H 1.154110110 0.748991340 0.365809040 H6 H 0.941691820 0.550481080 0.077528720 H7 H 1.227940970 0.630326300 0.484493770 H8 H 1.266961060 0.758811150 0.277313950 H9 H 0.973445600 0.311733040 0.396884790 H10 H 1.283302770 0.510232330 0.587212980 H11 H 1.358875000 0.759143360 0.185875430 H12 H 1.048991540 0.560659260 -0.004459460 H13 H 0.506985670 0.776874950 0.131989670 H14 H 0.816855170 0.975374330 0.322313120 #END data_TH5_00498 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 16.2343 _cell_length_b 26.5477 _cell_length_c 12.5836 _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 0.505723080 0.677727190 0.573901160 C2 C 0.617198510 0.531081490 0.599461830 C3 C 0.345569090 0.682231650 0.574215960 C4 C 0.271899940 0.672212780 0.628252550 C5 C 0.548597600 0.603225830 0.673904910 C6 C 0.273816890 0.649597660 0.728887750 C7 C 0.615284620 0.553696750 0.498827900 C8 C 0.349404650 0.636976390 0.775589990 C9 C 0.553030850 0.708852460 0.655874410 C10 C 0.579732730 0.601403980 0.485946360 C11 C 0.509271610 0.635872500 0.760148040 C12 C 0.421821310 0.646994730 0.721703960 C13 C 0.632476590 0.778398290 0.723024980 C14 C 0.419900940 0.669651660 0.620887780 C15 C 0.591456660 0.754639800 0.638842070 C16 C 0.546678330 0.625881580 0.573088710 C17 C 0.583564360 0.556149140 0.687324440 C18 C 0.595301070 0.709384460 0.840212840 C19 C 0.554954180 0.686195770 0.756691000 C20 C 0.634398850 0.755781920 0.823658140 C21 C 0.716370190 0.826411410 0.897587240 C22 C 0.714266950 0.851185790 0.787346930 C23 C 0.685924360 0.480394660 0.417387390 C24 C 0.688014230 0.455618120 0.527627630 C25 C 0.121349210 0.651165360 0.741174940 C26 C 0.119249150 0.675935700 0.630929170 N1 N 0.195332580 0.684124290 0.584811920 N2 N 0.199045380 0.640314960 0.779754960 N3 N 0.672192540 0.824562440 0.710156020 N4 N 0.675918860 0.780750070 0.905096650 N5 N 0.649461980 0.527397390 0.413660000 N6 N 0.653176070 0.483590520 0.608602740 O1 O 0.747203890 0.891114830 0.769968780 O2 O 0.751046630 0.845704920 0.972055350 O3 O 0.714268720 0.460005300 0.339823410 O4 O 0.718090410 0.414584260 0.541905590 O5 O 0.059229300 0.641926760 0.790177100 O6 O 0.055379230 0.687329490 0.588076700 H1 H 0.504234480 0.695311430 0.495649390 H2 H 0.343404070 0.699751500 0.496348680 H3 H 0.350206510 0.619480850 0.853524810 H4 H 0.578564670 0.618577510 0.407701090 H5 H 0.510763860 0.618285210 0.838396640 H6 H 0.590334370 0.772467610 0.561249570 H7 H 0.585365490 0.538310710 0.764884730 H8 H 0.597155830 0.692196670 0.918422250 H9 H 0.648537160 0.543252200 0.340497500 H10 H 0.655009330 0.466781440 0.680782000 H11 H 0.677830230 0.764880420 0.978213200 H12 H 0.671336240 0.841353690 0.637927860 H13 H 0.192966730 0.700465460 0.512181370 H14 H 0.199447400 0.623999370 0.852473360 #END data_TH5_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,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 30.9431 _cell_length_b 10.8169 _cell_length_c 18.4996 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.127711990 0.123627730 0.215520820 C2 C 0.201759360 0.356469180 0.357939380 C3 C 0.075086740 -0.034681830 0.274494450 C4 C 0.039200080 -0.054661760 0.319189240 C5 C 0.135983500 0.300088740 0.296982420 C6 C 0.018013720 0.045897020 0.351267090 C7 C 0.222946290 0.255914310 0.325860180 C8 C 0.032692620 0.166540170 0.338685500 C9 C 0.109588030 0.214892930 0.160194620 C10 C 0.200394250 0.177105240 0.279053580 C11 C 0.088502540 0.309734360 0.274888110 C12 C 0.068136390 0.185429040 0.294503390 C13 C 0.093978140 0.297993010 0.042446880 C14 C 0.089360520 0.084688650 0.262366400 C15 C 0.112442890 0.205803970 0.085779360 C16 C 0.157208340 0.199350260 0.264846520 C17 C 0.157997580 0.378326480 0.343245850 C18 C 0.070052550 0.407031950 0.149966780 C19 C 0.088364660 0.315636360 0.192330140 C20 C 0.072794430 0.398556150 0.074524070 C21 C 0.055708510 0.488911570 -0.045344630 C22 C 0.078915710 0.378751220 -0.080483770 C23 C 0.291741260 0.309340340 0.387179720 C24 C 0.268530480 0.419489180 0.422326990 C25 C -0.034674120 -0.093039020 0.411357620 C26 C -0.011463080 -0.203197920 0.376222120 N1 N 0.023494730 -0.173072890 0.333201770 N2 N -0.017545810 0.021722250 0.395342090 N3 N 0.095933220 0.293311150 -0.032798570 N4 N 0.054898640 0.488119570 0.029340040 N5 N 0.266493310 0.237669580 0.342009870 N6 N 0.225452510 0.432463980 0.404146530 O1 O 0.081946660 0.368194490 -0.145249730 O2 O 0.039398790 0.570118420 -0.080835920 O3 O 0.329400090 0.287507470 0.398483460 O4 O 0.286850230 0.489415260 0.462919700 O5 O -0.065673600 -0.106503060 0.450190450 O6 O -0.023121860 -0.308440400 0.385788220 H1 H 0.144186930 0.045437870 0.190577990 H2 H 0.091255580 -0.113166440 0.249922360 H3 H 0.016061640 0.243740560 0.363780020 H4 H 0.217097890 0.099522090 0.254503610 H5 H 0.072030620 0.387927320 0.299833220 H6 H 0.128769650 0.128339140 0.060405870 H7 H 0.141900070 0.456430950 0.368357320 H8 H 0.053582850 0.485261950 0.174256080 H9 H 0.282228760 0.165432190 0.319245250 H10 H 0.210587010 0.505449330 0.427717070 H11 H 0.039495950 0.561286870 0.051723190 H12 H 0.111130220 0.221246070 -0.056743040 H13 H 0.038465720 -0.246615050 0.310422700 H14 H -0.033176930 0.093413190 0.418885430 #END data_TH5_00500 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.4236 _cell_length_b 14.8307 _cell_length_c 12.5301 _cell_angle_alpha 90.0 _cell_angle_beta 87.2175 _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 0.163418390 0.697360870 0.961393480 C2 C 0.063987560 0.491339250 0.907883050 C3 C 0.211623700 0.755996160 0.796063110 C4 C 0.212208790 0.797537920 0.695565740 C5 C 0.089912820 0.645165710 0.902334610 C6 C 0.171323320 0.824066770 0.651911460 C7 C 0.104871820 0.464810270 0.951540500 C8 C 0.129810040 0.809079120 0.708707280 C9 C 0.136820490 0.765820110 1.030949430 C10 C 0.138427770 0.529083300 0.970612310 C11 C 0.087750640 0.746457150 0.880602100 C12 C 0.129541600 0.768032790 0.807841620 C13 C 0.120987280 0.863544280 1.181402650 C14 C 0.170501050 0.741457660 0.851575740 C15 C 0.149416600 0.801003240 1.127366430 C16 C 0.130871480 0.618588690 0.946068520 C17 C 0.056614180 0.582170310 0.883251950 C18 C 0.067601360 0.854081390 1.040020600 C19 C 0.095860150 0.792394790 0.987218650 C20 C 0.080100390 0.890068710 1.137752990 C21 C 0.061869130 0.992048380 1.290785320 C22 C 0.106658180 0.962989530 1.338603530 C23 C 0.080057750 0.305009480 0.959325210 C24 C 0.035271720 0.334070000 0.911490360 C25 C 0.212400390 0.883089970 0.489042430 C26 C 0.257188570 0.854022030 0.536860470 N1 N 0.252708680 0.813758000 0.636273120 N2 N 0.173508140 0.865146670 0.551707520 N3 N 0.132069810 0.901066260 1.278797000 N4 N 0.052864870 0.952445360 1.194242810 N5 N 0.110755090 0.373744570 0.974812710 N6 N 0.031555250 0.425135700 0.890251350 O1 O 0.118591850 0.992469090 1.422575400 O2 O 0.036492760 1.045748820 1.334909900 O3 O 0.087659810 0.227444820 0.981617810 O4 O 0.005563700 0.280715160 0.893918110 O5 O 0.211509120 0.919024240 0.402719090 O6 O 0.293611710 0.865730310 0.490371300 H1 H 0.195209170 0.676730960 0.995339310 H2 H 0.243465610 0.735720680 0.829139760 H3 H 0.098352670 0.829871860 0.674194600 H4 H 0.169957830 0.507837790 1.004430040 H5 H 0.055958570 0.767080290 0.846657310 H6 H 0.180994840 0.780920150 1.161848940 H7 H 0.024844610 0.601998460 0.849486040 H8 H 0.035877350 0.875062810 1.006924340 H9 H 0.140106460 0.353569990 1.006380330 H10 H 0.001860210 0.443276040 0.858757980 H11 H 0.023235400 0.972250600 1.163717060 H12 H 0.161489250 0.882554430 1.311319220 H13 H 0.282509520 0.794959820 0.666756190 H14 H 0.144260380 0.884673030 0.519146710 #END data_TH5_00501 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.1799 _cell_length_b 14.2002 _cell_length_c 18.7484 _cell_angle_alpha 90.0 _cell_angle_beta 55.0554 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.008319040 0.257903330 0.198900330 C2 C 0.275616090 0.034410440 0.110015890 C3 C 0.091990310 0.429553100 0.158484660 C4 C 0.165489000 0.495340720 0.092706020 C5 C 0.164927740 0.151422110 0.087219870 C6 C 0.229828120 0.468705640 0.005081960 C7 C 0.211275050 0.061042290 0.197639950 C8 C 0.220738860 0.376254640 -0.016854950 C9 C -0.077129940 0.223235760 0.173862590 C10 C 0.123229970 0.133387930 0.230044550 C11 C 0.127393120 0.208608200 0.036733150 C12 C 0.147996400 0.311771420 0.048476210 C13 C -0.269700550 0.183281170 0.194553730 C14 C 0.083539000 0.338455180 0.136258640 C15 C -0.204771940 0.216748910 0.227937000 C16 C 0.100472410 0.178103850 0.175001780 C17 C 0.251980480 0.080093550 0.054701220 C18 C -0.076028910 0.163441350 0.052602090 C19 C -0.012674730 0.196549030 0.086080840 C20 C -0.205362060 0.156639800 0.106931720 C21 C -0.400846350 0.114219710 0.124155950 C22 C -0.471326050 0.143400980 0.220142900 C23 C 0.322339880 -0.058339510 0.225243470 C24 C 0.392832240 -0.087508260 0.129251490 C25 C 0.317341200 0.629165920 -0.043911660 C26 C 0.246867900 0.658341490 0.052077310 N1 N 0.177221140 0.588040840 0.111537440 N2 N 0.301856670 0.536445240 -0.058202230 N3 N -0.398331920 0.175349780 0.246230200 N4 N -0.273697880 0.123738040 0.076493860 N5 N 0.237749480 0.013684270 0.250311850 N6 N 0.362378690 -0.037910900 0.080574450 O1 O -0.582672070 0.138561420 0.268966490 O2 O -0.453476490 0.085084980 0.093008490 O3 O 0.340092380 -0.096015930 0.274903630 O4 O 0.469324560 -0.149477750 0.098935470 O5 O 0.381593490 0.683786320 -0.102400740 O6 O 0.252416330 0.737266560 0.073560340 H1 H -0.041709040 0.278611560 0.267034890 H2 H 0.042558820 0.450894470 0.226114800 H3 H 0.270923480 0.356358790 -0.084885500 H4 H 0.073936070 0.153466980 0.297979410 H5 H 0.177425460 0.187894250 -0.031400250 H6 H -0.255463860 0.237188420 0.295861760 H7 H 0.302294150 0.058935120 -0.013024100 H8 H -0.027110170 0.142632840 -0.015131120 H9 H 0.192015180 0.032138820 0.313739640 H10 H 0.409576660 -0.057914410 0.017447440 H11 H -0.228514350 0.104239010 0.013355660 H12 H -0.446068810 0.194317050 0.309644280 H13 H 0.131317750 0.608311080 0.174525380 H14 H 0.348864860 0.518251600 -0.121766710 #END data_TH5_00502 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.5526 _cell_length_b 21.2717 _cell_length_c 17.2551 _cell_angle_alpha 90.0 _cell_angle_beta 102.974 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.338828220 0.507182830 0.775244450 C2 C 0.178733230 0.585462050 0.539791640 C3 C 0.446950190 0.390692310 0.787486860 C4 C 0.571304760 0.345823890 0.772842460 C5 C 0.403973940 0.551981450 0.654121830 C6 C 0.709372670 0.363495610 0.734860130 C7 C 0.040665490 0.567792790 0.577774070 C8 C 0.723226880 0.426053600 0.711480390 C9 C 0.465037730 0.557441190 0.820984610 C10 C 0.085067280 0.542056760 0.654451480 C11 C 0.594351300 0.539888640 0.704949120 C12 C 0.599920710 0.470034820 0.726160830 C13 C 0.580631090 0.630511990 0.926623540 C14 C 0.461605490 0.452331420 0.764213260 C15 C 0.453304590 0.584828820 0.892350230 C16 C 0.265656910 0.534278780 0.692172330 C17 C 0.361353310 0.577415890 0.578445690 C18 C 0.729570340 0.620196010 0.816343430 C19 C 0.603351900 0.575146830 0.782932440 C20 C 0.718691280 0.648187160 0.888639130 C21 C 0.844314620 0.724327620 0.995754600 C22 C 0.693071640 0.704966870 1.037363440 C23 C -0.197971020 0.601490170 0.461708770 C24 C -0.046721390 0.620841060 0.420096950 C25 C 0.828876380 0.254533030 0.741955820 C26 C 0.677619190 0.235173420 0.783558300 N1 N 0.562620060 0.283080270 0.795061220 N2 N 0.830074480 0.317312100 0.721483130 N3 N 0.574974680 0.659580030 0.998448980 N4 N 0.842413900 0.693821170 0.924865720 N5 N -0.139123930 0.576639080 0.537099540 N6 N 0.128331320 0.610871930 0.463525290 O1 O 0.679218340 0.727995920 1.099673000 O2 O 0.956481540 0.763477950 1.023406420 O3 O -0.356790510 0.607698860 0.430373290 O4 O -0.079530360 0.643164210 0.354089940 O5 O 0.938477670 0.217253590 0.728283680 O6 O 0.661191070 0.181763460 0.804539440 H1 H 0.231467610 0.493443090 0.804777380 H2 H 0.340578970 0.376522670 0.816931360 H3 H 0.830608630 0.439242250 0.682116510 H4 H -0.022850010 0.528531070 0.683326160 H5 H 0.701701860 0.553630330 0.675411330 H6 H 0.346962270 0.571482620 0.922240840 H7 H 0.467195940 0.591250950 0.548517270 H8 H 0.836973910 0.634215450 0.787425000 H9 H -0.240317100 0.564103760 0.563772770 H10 H 0.226546780 0.623851130 0.435339750 H11 H 0.942882720 0.707067120 0.898138410 H12 H 0.476033830 0.647303810 1.026576110 H13 H 0.463626430 0.269610930 0.822535950 H14 H 0.930500750 0.329366030 0.694109870 #END data_TH5_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 41.4647 _cell_length_b 8.4233 _cell_length_c 18.14 _cell_angle_alpha 90.0 _cell_angle_beta 68.2723 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.382622570 0.802424720 0.097203990 C2 C 0.455607020 1.188094430 0.020031360 C3 C 0.385137830 0.625321990 0.212528640 C4 C 0.382662600 0.616116950 0.291570970 C5 C 0.403432520 1.068139880 0.111161140 C6 C 0.375839810 0.753148560 0.338734080 C7 C 0.462429380 1.051067030 -0.027133290 C8 C 0.371486190 0.899528850 0.306903530 C9 C 0.348104120 0.880630120 0.106170160 C10 C 0.439539790 0.921929360 -0.004810920 C11 C 0.369995850 1.056032740 0.184488750 C12 C 0.373972520 0.907551600 0.228834350 C13 C 0.294079420 0.915010700 0.087316120 C14 C 0.380806940 0.770271700 0.181586480 C15 C 0.324732340 0.829148990 0.073240260 C16 C 0.410267580 0.930863120 0.063912390 C17 C 0.425887280 1.196135280 0.089568830 C18 C 0.311081090 1.103362200 0.167607160 C19 C 0.341269390 1.017913170 0.153416130 C20 C 0.287257550 1.052048050 0.134474330 C21 C 0.231249790 1.093889370 0.117255050 C22 C 0.238723460 0.943774020 0.065592910 C23 C 0.516525390 1.168314890 -0.123285350 C24 C 0.509053350 1.318419590 -0.071613810 C25 C 0.377443690 0.600670420 0.454303850 C26 C 0.384920560 0.450559800 0.402636450 N1 N 0.386815230 0.473034020 0.325678780 N2 N 0.373599190 0.738482540 0.417040010 N3 N 0.269658260 0.868312600 0.055557960 N4 N 0.256443940 1.133778130 0.146908090 N5 N 0.492298500 1.048253230 -0.095803100 N6 N 0.479081130 1.313698760 -0.004442790 O1 O 0.218844880 0.895823650 0.036030470 O2 O 0.205142110 1.170984930 0.130744260 O3 O 0.541838150 1.156908210 -0.183587820 O4 O 0.528143060 1.432061290 -0.088861870 O5 O 0.375135580 0.597548850 0.522611080 O6 O 0.388845230 0.322378280 0.427895190 H1 H 0.387928210 0.695875280 0.060529510 H2 H 0.390426850 0.518534100 0.176526220 H3 H 0.366213930 1.004895430 0.343918860 H4 H 0.445062060 0.816405800 -0.041739910 H5 H 0.364692400 1.162588000 0.221158840 H6 H 0.329764550 0.723224650 0.036647570 H7 H 0.420845610 1.302766310 0.125657910 H8 H 0.305551850 1.209603300 0.204024850 H9 H 0.497569530 0.950098080 -0.130467010 H10 H 0.474499910 1.413443090 0.029015680 H11 H 0.251158710 1.232960250 0.180840550 H12 H 0.274227790 0.769587090 0.021373270 H13 H 0.391759770 0.373060920 0.292346030 H14 H 0.368685830 0.836414480 0.451826660 #END data_TH5_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 10.0614 _cell_length_b 18.1403 _cell_length_c 26.822 _cell_angle_alpha 90.0 _cell_angle_beta 32.9661 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.290869090 0.728842270 0.332486520 C2 C -0.473187540 0.770955830 0.598042190 C3 C 0.573853960 0.842162840 0.229072090 C4 C 0.668401260 0.908429600 0.217975370 C5 C -0.054089740 0.766932600 0.492924120 C6 C 0.598561500 0.933464960 0.287301020 C7 C -0.403351960 0.745918240 0.528718710 C8 C 0.434096160 0.892261000 0.367796770 C9 C 0.356184880 0.674713470 0.353524290 C10 C -0.157040250 0.731347770 0.440982840 C11 C 0.161612100 0.775175420 0.460789610 C12 C 0.341653950 0.826921410 0.378188210 C13 C 0.518297310 0.564103860 0.339271160 C14 C 0.411623840 0.801840060 0.308736430 C15 C 0.471482150 0.607359420 0.311790000 C16 C 0.015873490 0.741851440 0.423474570 C17 C -0.296788940 0.781448750 0.579706190 C18 C 0.331708650 0.657450890 0.450518920 C19 C 0.286211150 0.699792500 0.422977710 C20 C 0.448443330 0.589136210 0.408600850 C21 C 0.612299000 0.476299550 0.397146570 C22 C 0.688813100 0.448876510 0.321201170 C23 C -0.832090500 0.748877800 0.633833960 C24 C -0.908591160 0.776312410 0.709773950 C25 C 0.859916860 1.044518090 0.197002490 C26 C 0.936408340 1.017095660 0.121062040 N1 N 0.832418900 0.951186980 0.139060810 N2 N 0.697127490 0.999684850 0.273354220 N3 N 0.633943890 0.495812230 0.299465810 N4 N 0.498617450 0.544302550 0.433770420 N5 N -0.584934950 0.736255560 0.550012070 N6 N -0.720218760 0.784750430 0.684303010 O1 O 0.789712110 0.390365730 0.283472680 O2 O 0.649492240 0.440641280 0.422677320 O3 O -0.978634710 0.739156300 0.646972920 O4 O -1.118865250 0.789456110 0.786177240 O5 O 0.937292840 1.101313920 0.189996170 O6 O 1.077492880 1.051048660 0.050790870 H1 H 0.345168560 0.709374530 0.278582600 H2 H 0.629105520 0.823272140 0.174987460 H3 H 0.381212430 0.912132810 0.421044410 H4 H -0.104909770 0.711986910 0.387802390 H5 H 0.107293660 0.794642790 0.514698420 H6 H 0.526303380 0.587472280 0.258055270 H7 H -0.352782990 0.800846160 0.633856350 H8 H 0.278376890 0.676319040 0.504122860 H9 H -0.537278950 0.718198550 0.500648140 H10 H -0.773419620 0.802859990 0.735058560 H11 H 0.449259400 0.561647440 0.483737740 H12 H 0.685445990 0.476999810 0.249310470 H13 H 0.884525980 0.933820250 0.088402550 H14 H 0.648391710 1.018472160 0.322815070 #END data_TH5_00505 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 26.9574 _cell_length_b 32.1848 _cell_length_c 11.8191 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.317563720 0.127002200 0.195857130 C2 C 0.227215400 0.180261510 -0.067175880 C3 C 0.385590990 0.173994450 0.285552340 C4 C 0.396955580 0.210483160 0.344804150 C5 C 0.249989930 0.171151790 0.128034850 C6 C 0.358932940 0.237684450 0.377357820 C7 C 0.265236380 0.153059390 -0.099730040 C8 C 0.309506290 0.228426120 0.350690740 C9 C 0.279484150 0.106645660 0.274030310 C10 C 0.295769530 0.134838630 -0.017608150 C11 C 0.247194270 0.177344070 0.256103350 C12 C 0.298618330 0.192347210 0.292186010 C13 C 0.241961750 0.052167070 0.383980760 C14 C 0.336709600 0.165096340 0.259575520 C15 C 0.279896170 0.066035460 0.312262460 C16 C 0.288080460 0.143901270 0.095421950 C17 C 0.219685290 0.189271870 0.047535640 C18 C 0.203808780 0.120463970 0.377393980 C19 C 0.241391560 0.133895530 0.306639910 C20 C 0.203937230 0.079367120 0.416528450 C21 C 0.163484150 0.024487100 0.531395060 C22 C 0.205137420 -0.005309820 0.495737180 C23 C 0.243533110 0.161169200 -0.302472380 C24 C 0.201884920 0.190971480 -0.266810920 C25 C 0.419255260 0.285747450 0.466703240 C26 C 0.460907940 0.255951070 0.431033900 N1 N 0.445591570 0.220931960 0.373099050 N2 N 0.371936940 0.273625030 0.436158390 N3 N 0.240612860 0.011556390 0.424928510 N4 N 0.166952610 0.064246650 0.487974650 N5 N 0.271390330 0.144983790 -0.214774780 N6 N 0.197735850 0.197675000 -0.151712590 O1 O 0.206532340 -0.040919580 0.527669520 O2 O 0.130182420 0.013703530 0.593050030 O3 O 0.251167350 0.152635410 -0.400399770 O4 O 0.174824920 0.207270750 -0.335028270 O5 O 0.427562640 0.317475360 0.517784220 O6 O 0.503918230 0.262856590 0.452387250 H1 H 0.347128280 0.105850900 0.170541890 H2 H 0.415301810 0.153145900 0.260747710 H3 H 0.280350630 0.249692230 0.376281260 H4 H 0.325098080 0.113824310 -0.043708310 H5 H 0.217628430 0.198495510 0.281409940 H6 H 0.309158770 0.044728700 0.287572970 H7 H 0.190146160 0.210370040 0.071837020 H8 H 0.174200640 0.141268800 0.403093940 H9 H 0.298694290 0.125399110 -0.239574400 H10 H 0.170129740 0.217380060 -0.129494620 H11 H 0.139246580 0.083527980 0.512211630 H12 H 0.267821150 -0.008447800 0.402146350 H13 H 0.473449170 0.201592900 0.350140670 H14 H 0.344879830 0.293569670 0.460228230 #END data_TH5_00506 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.1624 _cell_length_b 34.2544 _cell_length_c 11.6114 _cell_angle_alpha 90.0 _cell_angle_beta 89.7789 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.164044190 0.603443950 0.921033610 C2 C 0.440437750 0.626797410 0.969301760 C3 C 0.052155820 0.647284930 1.031921150 C4 C 0.019453850 0.684914570 1.052490200 C5 C 0.298814400 0.640941660 0.886502370 C6 C 0.055812040 0.716995350 0.994304210 C7 C 0.404081420 0.594716040 1.027484400 C8 C 0.124911810 0.711480200 0.915491240 C9 C 0.155667500 0.600276230 0.790215770 C10 C 0.314455080 0.585775930 1.014886350 C11 C 0.231334090 0.662816250 0.813348050 C12 C 0.156793820 0.674242230 0.895708310 C13 C 0.115043430 0.571626800 0.608871700 C14 C 0.120368680 0.642103370 0.953997770 C15 C 0.117344870 0.570031190 0.729409340 C16 C 0.262391650 0.608802880 0.944792260 C17 C 0.387208060 0.649973170 0.898455640 C18 C 0.190106680 0.634223160 0.612975680 C19 C 0.192094270 0.632414280 0.731923630 C20 C 0.151406750 0.603705990 0.550684730 C21 C 0.111225670 0.575678780 0.361039640 C22 C 0.071394050 0.540536750 0.424780820 C23 C 0.548367610 0.578629670 1.115535720 C24 C 0.588193390 0.613776180 1.051806450 C25 C -0.046489460 0.762627010 1.093131000 C26 C -0.086313650 0.727484050 1.156878330 N1 N -0.049187020 0.691756150 1.130146460 N2 N 0.021244370 0.753901160 1.017434300 N3 N 0.077217970 0.541933130 0.543448970 N4 N 0.147662340 0.604074710 0.430732020 N5 N 0.459471000 0.572467260 1.097053610 N6 N 0.529899850 0.634611010 0.984338260 O1 O 0.037497200 0.513692170 0.374169950 O2 O 0.110498870 0.578114570 0.257327110 O3 O 0.592074160 0.557976080 1.177282390 O4 O 0.665077080 0.622407010 1.060469550 O5 O -0.072841330 0.795477510 1.108553840 O6 O -0.145838500 0.731056100 1.225420270 H1 H 0.135775230 0.578498330 0.966277160 H2 H 0.023544210 0.622647790 1.077414050 H3 H 0.152592940 0.736511340 0.870904990 H4 H 0.286963160 0.560877080 1.060310670 H5 H 0.259609530 0.687761050 0.768107480 H6 H 0.089008490 0.545066320 0.773617880 H7 H 0.416005790 0.674741690 0.853792930 H8 H 0.218070030 0.658923730 0.567098120 H9 H 0.434154960 0.549205670 1.139612750 H10 H 0.557089920 0.657685550 0.942872390 H11 H 0.173648160 0.627050970 0.387511570 H12 H 0.050695300 0.518576210 0.584265830 H13 H -0.076102460 0.668873940 1.172830630 H14 H 0.046831960 0.777351750 0.976073430 #END data_TH5_00507 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 25.7332 _cell_length_b 25.7332 _cell_length_c 18.6518 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.359641330 0.418583800 0.060958990 C2 C 0.310131640 0.290324550 -0.070568370 C3 C 0.288265280 0.481495370 0.108304310 C4 C 0.242863920 0.487905850 0.148827300 C5 C 0.321010030 0.332699480 0.043399910 C6 C 0.220258260 0.445092490 0.183278580 C7 C 0.332738710 0.333136450 -0.105019700 C8 C 0.243029350 0.395823780 0.177241090 C9 C 0.395999290 0.392912210 0.115236430 C10 C 0.349548740 0.375952720 -0.064813440 C11 C 0.317804700 0.339347970 0.124717770 C12 C 0.287836250 0.389842060 0.137137910 C13 C 0.474487130 0.380055490 0.182999100 C14 C 0.310483360 0.432733000 0.102625560 C15 C 0.446214050 0.407948200 0.131603850 C16 C 0.343656820 0.375589370 0.008886300 C17 C 0.304310940 0.290281640 0.004126870 C18 C 0.400982450 0.322274190 0.200536470 C19 C 0.373353680 0.350020160 0.149748380 C20 C 0.451883250 0.337240060 0.217446910 C21 C 0.531725420 0.321987730 0.288912360 C22 C 0.556487660 0.368889050 0.251174360 C23 C 0.322594050 0.291455750 -0.224107480 C24 C 0.297824160 0.244558340 -0.186367570 C25 C 0.149490880 0.499956990 0.232496820 C26 C 0.174252300 0.546856570 0.194751960 N1 N 0.218891950 0.536193520 0.156283470 N2 N 0.175100990 0.453258350 0.223019320 N3 N 0.525217080 0.393564360 0.201486490 N4 N 0.481430540 0.310623180 0.268215030 N5 N 0.337758970 0.331511800 -0.179415430 N6 N 0.293970280 0.248577570 -0.112678180 O1 O 0.600217380 0.382970260 0.264283140 O2 O 0.554822110 0.297000880 0.333469870 O3 O 0.328283770 0.292934480 -0.288321440 O4 O 0.282871570 0.206968420 -0.219139960 O5 O 0.110392520 0.503915380 0.267847320 O6 O 0.155780620 0.589887820 0.198649740 H1 H 0.377219390 0.451873370 0.034169270 H2 H 0.305454240 0.514891850 0.081849810 H3 H 0.225218090 0.362935950 0.204121550 H4 H 0.366997320 0.408899320 -0.092007850 H5 H 0.300226520 0.306056330 0.151502470 H6 H 0.464073390 0.441033050 0.105249240 H7 H 0.286762410 0.256943870 0.030271280 H8 H 0.383846150 0.289070840 0.227513790 H9 H 0.354014420 0.362146190 -0.205047560 H10 H 0.277571330 0.217381860 -0.088553070 H11 H 0.465627080 0.279621270 0.293542560 H12 H 0.542061780 0.424395460 0.177055520 H13 H 0.234763690 0.567474840 0.131702180 H14 H 0.158327120 0.422707570 0.248201930 #END data_TH5_00508 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 21.6031 _cell_length_b 21.6031 _cell_length_c 27.1421 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.368405280 0.149742530 0.576261980 C2 C 0.503444700 0.108271100 0.688145180 C3 C 0.252153630 0.143304120 0.600917910 C4 C 0.204400580 0.164718370 0.631416040 C5 C 0.429121110 0.175469730 0.649492080 C6 C 0.216469950 0.210322940 0.666879280 C7 C 0.491377480 0.062667470 0.652681480 C8 C 0.276305210 0.234559450 0.671882470 C9 C 0.392478840 0.210042700 0.553873820 C10 C 0.447854050 0.073703120 0.615424790 C11 C 0.390743010 0.234143280 0.641894630 C12 C 0.323165780 0.213160770 0.641632000 C13 C 0.424877200 0.280023850 0.489944650 C14 C 0.311074290 0.167474680 0.606103980 C15 C 0.402503960 0.221932010 0.504446640 C16 C 0.417030860 0.129783170 0.613964900 C17 C 0.472002770 0.164960630 0.686390330 C18 C 0.426661840 0.313186010 0.575409160 C19 C 0.404572360 0.255729270 0.589401180 C20 C 0.436950790 0.325627070 0.525407710 C21 C 0.470903940 0.399897690 0.461171210 C22 C 0.457679950 0.349940540 0.422323120 C23 C 0.567434500 -0.008729040 0.690858330 C24 C 0.580649730 0.041226430 0.729710670 C25 C 0.107081890 0.209602590 0.694640120 C26 C 0.093861540 0.159640950 0.655794100 N1 N 0.144202560 0.141914350 0.627727580 N2 N 0.167582410 0.230255680 0.696425320 N3 N 0.435778230 0.294413120 0.440626560 N4 N 0.459168820 0.382752570 0.509324130 N5 N 0.523728120 0.006963260 0.655843340 N6 N 0.547107970 0.095305500 0.724538650 O1 O 0.465956150 0.358899240 0.378917430 O2 O 0.490186570 0.450479410 0.450129450 O3 O 0.593577830 -0.058117390 0.691132910 O4 O 0.617797250 0.033454620 0.762357660 O5 O 0.067187260 0.229206200 0.721595540 O6 O 0.042953950 0.137615070 0.650388870 H1 H 0.359022110 0.114281180 0.548686880 H2 H 0.242319190 0.107989950 0.573580910 H3 H 0.285156860 0.269848380 0.699451930 H4 H 0.438853580 0.038090510 0.588151120 H5 H 0.400129870 0.269601810 0.669471250 H6 H 0.393306790 0.186952050 0.476699860 H7 H 0.481688820 0.199954570 0.714020270 H8 H 0.436158100 0.348809480 0.602567180 H9 H 0.515507840 -0.026412060 0.630488350 H10 H 0.556312110 0.127792820 0.750404940 H11 H 0.468099410 0.416148910 0.534508960 H12 H 0.427278570 0.261943450 0.414593930 H13 H 0.134781820 0.108956570 0.602291150 H14 H 0.175590600 0.263167970 0.722203350 #END data_TH5_00509 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 29.3451 _cell_length_b 29.3451 _cell_length_c 15.8393 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.079227560 -0.028180490 0.606315810 C2 C 0.130071470 -0.160207630 0.534379970 C3 C 0.019842330 -0.024931300 0.728220690 C4 C 0.009771260 -0.034254490 0.812953780 C5 C 0.127618670 -0.095132440 0.626612280 C6 C 0.042686620 -0.054478850 0.865011750 C7 C 0.097157650 -0.139983130 0.482320390 C8 C 0.085706840 -0.065402420 0.832390440 C9 C 0.122565660 0.000402680 0.614239730 C10 C 0.079430050 -0.097038120 0.502746420 C11 C 0.140144740 -0.065610490 0.702659540 C12 C 0.095360900 -0.056085840 0.748689420 C13 C 0.172768210 0.063874860 0.590059680 C14 C 0.062386360 -0.035824080 0.696537830 C15 C 0.130994050 0.041983360 0.576221740 C16 C 0.094644530 -0.074871760 0.574459830 C17 C 0.145294370 -0.137508870 0.606921330 C18 C 0.196860790 0.001512230 0.680383040 C19 C 0.155541420 -0.019858850 0.666389300 C20 C 0.205684900 0.043649400 0.642112510 C21 C 0.258970200 0.108129990 0.619632730 C22 C 0.222912010 0.130285340 0.562608640 C23 C 0.098152950 -0.206110680 0.384801920 C24 C 0.134206180 -0.228268050 0.441836120 C25 C -0.010012190 -0.053820030 0.987440440 C26 C -0.046070920 -0.031668350 0.930411000 N1 N -0.032569040 -0.023970790 0.848054110 N2 N 0.031191940 -0.063148820 0.948897370 N3 N 0.182995760 0.105812340 0.553282760 N4 N 0.246761020 0.066631630 0.654114430 N5 N 0.083004410 -0.163787310 0.410795580 N6 N 0.146765740 -0.202963120 0.511637700 O1 O 0.229246710 0.166537380 0.528543940 O2 O 0.295341840 0.125927980 0.633087180 O3 O 0.084198330 -0.224581720 0.321797380 O4 O 0.150284360 -0.265201300 0.426354200 O5 O -0.017404400 -0.062388980 1.060717380 O6 O -0.083506590 -0.021786180 0.956172300 H1 H 0.053634020 -0.012455160 0.565835150 H2 H -0.005879420 -0.009266880 0.688458670 H3 H 0.110943880 -0.081051750 0.873224540 H4 H 0.053961320 -0.081682670 0.462023260 H5 H 0.165738640 -0.081338580 0.743135720 H6 H 0.105743870 0.057932400 0.535815540 H7 H 0.170786370 -0.153464050 0.646794410 H8 H 0.222573130 -0.013852650 0.720565150 H9 H 0.059254090 -0.149612250 0.372589410 H10 H 0.170549350 -0.217998940 0.548623850 H11 H 0.270863040 0.052448120 0.691546260 H12 H 0.159559390 0.120836980 0.515527980 H13 H -0.056689540 -0.009362010 0.811229450 H14 H 0.054611210 -0.077744400 0.987261450 #END data_TH5_00510 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 16.5615 _cell_length_b 8.5847 _cell_length_c 28.5672 _cell_angle_alpha 90.0 _cell_angle_beta 133.9968 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.815535110 0.215601280 0.546239310 C2 C 0.613235870 0.401485160 0.576458520 C3 C 0.825252900 0.374346390 0.472636040 C4 C 0.853581210 0.514590740 0.461903470 C5 C 0.780850540 0.395485800 0.597049960 C6 C 0.898044840 0.638191440 0.505971260 C7 C 0.568773400 0.277882060 0.532392800 C8 C 0.914223350 0.621678710 0.560816430 C9 C 0.925429790 0.173489780 0.615040590 C10 C 0.631013250 0.212934700 0.520697320 C11 C 0.897823640 0.444351010 0.627796390 C12 C 0.886032800 0.482865410 0.571036340 C13 C 1.080953550 0.012023000 0.700665540 C14 C 0.841490940 0.359040190 0.526889590 C15 C 0.980298920 0.031634810 0.635453160 C16 C 0.736306830 0.271661760 0.552903430 C17 C 0.719987550 0.460273650 0.608877940 C18 C 1.069266580 0.278955360 0.723636120 C19 C 0.969972280 0.297311770 0.659188990 C20 C 1.125413650 0.135618880 0.744734540 C21 C 1.287809170 -0.025024650 0.835054230 C22 C 1.239102910 -0.160420380 0.786779030 C23 C 0.393927920 0.278258230 0.509115930 C24 C 0.442631110 0.413672000 0.557384360 C25 C 0.912556400 0.804330480 0.441036850 C26 C 0.863839750 0.668934730 0.392759570 N1 N 0.838896200 0.536152010 0.408005380 N2 N 0.925026360 0.775584630 0.493369730 N3 N 1.139613840 -0.128499880 0.723772430 N4 N 1.225737340 0.110922470 0.809141230 N5 N 0.462263170 0.223091160 0.501237320 N6 N 0.548396760 0.462517480 0.586602690 O1 O 1.284992380 -0.285591090 0.803097130 O2 O 1.374285970 -0.037387410 0.891587840 O3 O 0.302326280 0.224428460 0.480272360 O4 O 0.391600080 0.472671820 0.568748540 O5 O 0.937936170 0.926912730 0.433457120 O6 O 0.848621110 0.678719250 0.344954650 H1 H 0.780959930 0.119491510 0.511973890 H2 H 0.790892210 0.279380120 0.438224730 H3 H 0.948696260 0.718076040 0.594629210 H4 H 0.595820570 0.117283640 0.486489090 H5 H 0.932391710 0.540460250 0.662061280 H6 H 0.946597680 -0.064785950 0.601732880 H7 H 0.753636290 0.555980020 0.642897300 H8 H 1.104398270 0.373887880 0.758144510 H9 H 0.429048560 0.133868590 0.469282100 H10 H 0.579395430 0.551819460 0.618286720 H11 H 1.258877150 0.199106460 0.841531660 H12 H 1.108533760 -0.218827130 0.692517020 H13 H 0.806851520 0.447934790 0.375746390 H14 H 0.957211130 0.865873930 0.524759680 #END data_TH5_00511 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.499 _cell_length_b 18.5409 _cell_length_c 20.7587 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.792363980 0.091273400 0.568122620 C2 C 0.937980710 0.290143760 0.601553520 C3 C 0.629956130 0.077428150 0.620084030 C4 C 0.539552570 0.103485420 0.625348730 C5 C 0.821483840 0.219329040 0.548581970 C6 C 0.512177140 0.164181970 0.589913480 C7 C 0.965358700 0.229447580 0.636987050 C8 C 0.575177270 0.198885950 0.549178140 C9 C 0.801629460 0.080578940 0.495395120 C10 C 0.920331710 0.163332100 0.628030600 C11 C 0.741700900 0.203606110 0.502542200 C12 C 0.664268330 0.172812700 0.544270050 C13 C 0.837303690 0.018356910 0.396814710 C14 C 0.691692680 0.112005540 0.579768360 C15 C 0.833002680 0.019379510 0.464242650 C16 C 0.848909650 0.158523460 0.584080610 C17 C 0.865547330 0.284790460 0.557123890 C18 C 0.778233900 0.140836810 0.393335310 C19 C 0.774207860 0.141386080 0.459895460 C20 C 0.809934690 0.079054680 0.361379310 C21 C 0.845415210 0.017756360 0.258107740 C22 C 0.875399910 -0.048734500 0.296925800 C23 C 1.086737020 0.299597760 0.693237360 C24 C 1.056739530 0.366090660 0.654425110 C25 C 0.354081110 0.158253180 0.635253280 C26 C 0.384072120 0.091765840 0.674075160 N1 N 0.474611320 0.070665620 0.665278040 N2 N 0.421581390 0.188243730 0.596636260 N3 N 0.868379530 -0.041924420 0.363034660 N4 N 0.815364920 0.075657450 0.294391150 N5 N 1.037735690 0.237241310 0.680656850 N6 N 0.984706450 0.354816300 0.612013380 O1 O 0.903084000 -0.102937990 0.271150760 O2 O 0.848103280 0.018942340 0.199993020 O3 O 1.148819440 0.302059260 0.731927330 O4 O 1.093822380 0.423951130 0.660785210 O5 O 0.276854770 0.182317730 0.638515040 O6 O 0.331835120 0.060441710 0.709685940 H1 H 0.813652730 0.044078160 0.595676090 H2 H 0.650446610 0.030401760 0.647723020 H3 H 0.553285420 0.245832870 0.521958710 H4 H 0.942059880 0.116673520 0.655705690 H5 H 0.720417830 0.250804380 0.474990730 H6 H 0.854353680 -0.027893970 0.491219880 H7 H 0.844893250 0.332102070 0.529936190 H8 H 0.757212910 0.187537380 0.365450890 H9 H 1.058279780 0.193878520 0.706592840 H10 H 0.965703850 0.399116290 0.586777010 H11 H 0.795833230 0.119075250 0.268148570 H12 H 0.888386780 -0.086167080 0.387970820 H13 H 0.493375650 0.026784530 0.691176750 H14 H 0.400804240 0.232019230 0.571351820 #END data_TH5_00512 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.134 _cell_length_b 13.464 _cell_length_c 19.3928 _cell_angle_alpha 90.0 _cell_angle_beta 67.5411 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.601880400 0.322252830 0.675652970 C2 C 0.227170980 0.256552820 0.749189790 C3 C 0.688590330 0.455447960 0.571576950 C4 C 0.685995950 0.553931020 0.548885970 C5 C 0.391233910 0.359109990 0.746241910 C6 C 0.605667310 0.621831370 0.597160310 C7 C 0.307498060 0.188650800 0.700918060 C8 C 0.527846800 0.591318930 0.668174980 C9 C 0.620176990 0.336177840 0.748789330 C10 C 0.430467870 0.206346030 0.675245770 C11 C 0.453213530 0.447916250 0.764995400 C12 C 0.530997160 0.493979940 0.690121050 C13 C 0.709592480 0.310774680 0.838777380 C14 C 0.611472690 0.425957380 0.641760000 C15 C 0.704676100 0.289631550 0.769261080 C16 C 0.471706330 0.291086600 0.697881490 C17 C 0.269725870 0.342222990 0.771843240 C18 C 0.543929160 0.425492950 0.865863310 C19 C 0.539700420 0.404198180 0.797152530 C20 C 0.629259260 0.378669310 0.887054100 C21 C 0.717674620 0.355671050 0.982066090 C22 C 0.805673420 0.281292690 0.929182110 C23 C 0.142144860 0.079747210 0.701710680 C24 C 0.054147910 0.154136790 0.754585730 C25 C 0.678700150 0.756914010 0.503678360 C26 C 0.766690510 0.682529590 0.450793460 N1 N 0.761764590 0.587509530 0.478757410 N2 N 0.606156070 0.719041580 0.572270420 N3 N 0.792986650 0.265942060 0.862141370 N4 N 0.637365890 0.397461440 0.955661800 N5 N 0.261218380 0.104431320 0.679828690 N6 N 0.105614580 0.235961910 0.773342590 O1 O 0.880418060 0.239472440 0.945435780 O2 O 0.719120520 0.375829130 1.042371880 O3 O 0.108942240 0.005123720 0.680970950 O4 O -0.052367540 0.141495700 0.777890290 O5 O 0.673762090 0.842332400 0.486149190 O6 O 0.835052070 0.705972950 0.389201020 H1 H 0.664339580 0.269453420 0.638117120 H2 H 0.751119140 0.403475500 0.533780760 H3 H 0.466006010 0.644469840 0.705115680 H4 H 0.491893710 0.153311690 0.637889720 H5 H 0.390747050 0.500710710 0.802531860 H6 H 0.767274840 0.236956330 0.732303620 H7 H 0.206787260 0.394312210 0.809227520 H8 H 0.482153000 0.477932550 0.903649260 H9 H 0.318139680 0.054716350 0.644992420 H10 H 0.046522230 0.284320430 0.808219240 H11 H 0.579951580 0.446325310 0.991118860 H12 H 0.851585180 0.216738660 0.827877570 H13 H 0.820254240 0.539320670 0.443276830 H14 H 0.548640360 0.768922420 0.606513200 #END data_TH5_00513 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 39.0702 _cell_length_b 13.2819 _cell_length_c 21.6601 _cell_angle_alpha 90.0 _cell_angle_beta 146.0432 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.186962790 1.039402600 0.634778830 C2 C 0.196447580 1.262581250 0.505141170 C3 C 0.126306120 1.085604830 0.643533300 C4 C 0.070280930 1.114068850 0.586055840 C5 C 0.143851760 1.133408800 0.483464560 C6 C 0.018490360 1.126950510 0.471108050 C7 C 0.248238730 1.249697930 0.620087670 C8 C 0.022671260 1.111384720 0.413518220 C9 C 0.169174930 0.943704480 0.573297290 C10 C 0.247664930 1.178112350 0.666746070 C11 C 0.091113490 1.063243670 0.422043040 C12 C 0.078144440 1.083306470 0.470893390 C13 C 0.176303250 0.770895610 0.551514870 C14 C 0.130028340 1.070399530 0.586048680 C15 C 0.198606330 0.851590800 0.619978810 C16 C 0.195735900 1.120503700 0.598618980 C17 C 0.144026630 1.203891670 0.436727410 C18 C 0.094976440 0.877368690 0.389966570 C19 C 0.117291980 0.956609850 0.458141660 C20 C 0.124515510 0.783778300 0.436568060 C21 C 0.129435090 0.606253290 0.408735060 C22 C 0.186167670 0.592141880 0.534654650 C23 C 0.304882590 1.382228460 0.647809860 C24 C 0.248144640 1.396348390 0.521889350 C25 C -0.045515300 1.172596390 0.465740260 C26 C 0.011220580 1.158492790 0.591662370 N1 N 0.064027090 1.130364410 0.639974990 N2 N -0.036298150 1.155319840 0.417306030 N3 N 0.204237970 0.676502300 0.594292540 N4 N 0.103918640 0.701459340 0.371623370 N5 N 0.299372970 1.309710120 0.684977160 N6 N 0.199048730 1.334660710 0.462310130 O1 O 0.212853340 0.512706850 0.577879430 O2 O 0.108850090 0.538570120 0.347054440 O3 O 0.350888400 1.431315240 0.709444120 O4 O 0.246877730 1.457207220 0.478616650 O5 O -0.094553630 1.197093260 0.413337970 O6 O 0.009452580 1.171249500 0.644171980 H1 H 0.227234670 1.029386870 0.724159120 H2 H 0.166122230 1.075830850 0.732515030 H3 H -0.017694890 1.121559670 0.324537330 H4 H 0.287998490 1.168736840 0.755827310 H5 H 0.050844120 1.073264630 0.332663650 H6 H 0.238728820 0.840822580 0.708860570 H7 H 0.104177580 1.214457070 0.347844860 H8 H 0.054920590 0.886546400 0.300885350 H9 H 0.337121940 1.301258160 0.768126620 H10 H 0.161995170 1.344820480 0.379445920 H11 H 0.066566730 0.709615270 0.288472280 H12 H 0.241685940 0.666056020 0.677156340 H13 H 0.101033180 1.121366520 0.722985180 H14 H -0.074093370 1.164915300 0.334299960 #END data_TH5_00514 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.1019 _cell_length_b 18.0763 _cell_length_c 14.3222 _cell_angle_alpha 90.0 _cell_angle_beta 130.6642 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.167818910 0.796729200 0.512172980 C2 C -0.065436200 0.612589710 0.391135820 C3 C 0.138503880 0.911824390 0.598677640 C4 C 0.135540500 0.940605200 0.687453660 C5 C 0.099713170 0.686909950 0.548886810 C6 C 0.155572060 0.894119080 0.777904530 C7 C -0.085465990 0.659073400 0.300684780 C8 C 0.178584310 0.818803350 0.779671620 C9 C 0.288045270 0.760090360 0.592334040 C10 C -0.012229120 0.719837780 0.334912220 C11 C 0.204890680 0.710695770 0.679570790 C12 C 0.181342600 0.790854530 0.691705170 C13 C 0.478916430 0.731151820 0.663752610 C14 C 0.161277160 0.837425000 0.601092320 C15 C 0.372655340 0.768990810 0.582511480 C16 C 0.079645730 0.733478840 0.458272630 C17 C 0.027853660 0.626818560 0.515912740 C18 C 0.412735740 0.675964470 0.763497390 C19 C 0.308112110 0.713517860 0.682945910 C20 C 0.498945670 0.684661750 0.754197830 C21 C 0.696630980 0.652663960 0.832055590 C22 C 0.674688130 0.703589770 0.732973850 C23 C -0.256621450 0.584631120 0.133842820 C24 C -0.234685880 0.533713220 0.232930120 C25 C 0.129945790 0.998295120 0.871134510 C26 C 0.107992740 1.049217620 0.772042950 N1 N 0.112974070 1.015159470 0.689174900 N2 N 0.151775710 0.925109750 0.864389290 N3 N 0.567107470 0.738162250 0.657844350 N4 N 0.605905160 0.648101730 0.833047330 N5 N -0.179278920 0.642834910 0.177690600 N6 N -0.140472550 0.552786020 0.352905510 O1 O 0.746779980 0.712504090 0.722064540 O2 O 0.787010980 0.619162050 0.903705620 O3 O -0.336027620 0.574182010 0.025457740 O4 O -0.295825210 0.480848550 0.207098380 O5 O 0.128081710 1.021010020 0.949105180 O6 O 0.087826900 1.114356490 0.767449060 H1 H 0.152241780 0.832873890 0.441838820 H2 H 0.122882530 0.948285120 0.529058660 H3 H 0.193969800 0.783293520 0.850086160 H4 H -0.028497680 0.755480290 0.264166620 H5 H 0.220460980 0.674547420 0.749897870 H6 H 0.358029100 0.804846220 0.512825260 H7 H 0.042601060 0.590490180 0.585205180 H8 H 0.429118210 0.639842150 0.833839070 H9 H -0.194832560 0.675908500 0.111329160 H10 H -0.127102220 0.518728210 0.417181300 H11 H 0.621636450 0.614340900 0.898837730 H12 H 0.553905120 0.771538420 0.592997620 H13 H 0.098320310 1.049410480 0.624418120 H14 H 0.166066070 0.892225150 0.930276540 #END data_TH5_00515 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 12.2325 _cell_length_b 33.0268 _cell_length_c 15.3149 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.150526470 0.155895950 0.510183780 C2 C 0.053393640 0.090826880 0.741084270 C3 C 0.327541260 0.132108650 0.431060540 C4 C 0.383080760 0.100796200 0.388122840 C5 C 0.069261200 0.097897360 0.585275850 C6 C 0.332617930 0.063049580 0.376830610 C7 C 0.103852350 0.128573720 0.752377180 C8 C 0.226564470 0.056575590 0.408466560 C9 C 0.044614730 0.158450990 0.457498620 C10 C 0.137136000 0.151049570 0.679471190 C11 C 0.057133530 0.086037620 0.489286240 C12 C 0.172338870 0.087644740 0.450770790 C13 C -0.099786010 0.190154170 0.375688810 C14 C 0.222892120 0.125459840 0.462081850 C15 C -0.001737630 0.193043470 0.422585860 C16 C 0.119813540 0.135712020 0.596589000 C17 C 0.036161280 0.075515030 0.656873210 C18 C -0.102722490 0.117512660 0.399997350 C19 C -0.005942060 0.120636390 0.446188420 C20 C -0.150253300 0.152408300 0.364401470 C21 C -0.301451270 0.183319490 0.279538080 C22 C -0.246168530 0.224668680 0.291905590 C23 C 0.089835860 0.123056300 0.913510310 C24 C 0.034568660 0.081703820 0.901139530 C25 C 0.495388020 0.035856500 0.300090070 C26 C 0.550671320 0.077205520 0.312466520 N1 N 0.488652930 0.105889410 0.355615030 N2 N 0.390901000 0.032768860 0.333741600 N3 N -0.149941700 0.224067020 0.339156520 N4 N -0.247706530 0.150947710 0.317294190 N5 N 0.119360270 0.142628050 0.837324100 N6 N 0.021606380 0.069509070 0.815448190 O1 O -0.284581460 0.255400850 0.262240940 O2 O -0.385909940 0.179602340 0.239556980 O3 O 0.106063750 0.137262320 0.984974450 O4 O 0.004764210 0.061455730 0.962297140 O5 O 0.540575040 0.008143720 0.263491670 O6 O 0.641921220 0.083940890 0.286187330 H1 H 0.189763300 0.185246820 0.518966300 H2 H 0.367340960 0.161215560 0.439459060 H3 H 0.188240130 0.027241990 0.399386030 H4 H 0.176126850 0.180236540 0.688931080 H5 H 0.017895200 0.056686590 0.480510650 H6 H 0.036665060 0.222409060 0.430946950 H7 H -0.002977320 0.046262760 0.648849190 H8 H -0.142455010 0.088439330 0.390884400 H9 H 0.155688530 0.169840250 0.846509860 H10 H -0.014933730 0.042203140 0.808323220 H11 H -0.285104930 0.123900250 0.308597250 H12 H -0.114458580 0.251535350 0.346771010 H13 H 0.526162150 0.132982220 0.363291100 H14 H 0.355525060 0.005346980 0.325099160 #END data_TH5_00516 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 29.5625 _cell_length_b 29.5625 _cell_length_c 12.2631 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.110793970 0.183383560 0.616903880 C2 C -0.242028950 0.243849040 0.573140580 C3 C -0.101535760 0.125326600 0.774891010 C4 C -0.115194520 0.084262030 0.821498500 C5 C -0.189450070 0.182196900 0.555242610 C6 C -0.148750000 0.058139140 0.770923070 C7 C -0.208473640 0.269972580 0.623712090 C8 C -0.168682700 0.073054160 0.673689400 C9 C -0.097888870 0.168723210 0.501487820 C10 C -0.165150760 0.251972960 0.640026540 C11 C -0.172896030 0.135038000 0.523302800 C12 C -0.155002900 0.113625730 0.628247270 C13 C -0.051545060 0.162605580 0.340935640 C14 C -0.121386130 0.139795380 0.678912960 C15 C -0.058133450 0.178752460 0.447184180 C16 C -0.155834350 0.208367160 0.605907890 C17 C -0.232297800 0.199697780 0.538826150 C18 C -0.125280280 0.126484210 0.345975690 C19 C -0.131505610 0.142554440 0.450818770 C20 C -0.085101460 0.136485470 0.290356840 C21 C -0.038900320 0.128952740 0.122503430 C22 C -0.002141400 0.157567580 0.177908920 C23 C -0.261097840 0.334748980 0.644506030 C24 C -0.297858120 0.306129830 0.589115230 C25 C -0.143947900 -0.000319350 0.915547880 C26 C -0.107191710 0.028299100 0.970955840 N1 N -0.096294000 0.068124550 0.918125410 N2 N -0.161296000 0.017521240 0.820155600 N3 N -0.012111960 0.171729080 0.282574590 N4 N -0.077116640 0.121131920 0.184594410 N5 N -0.219648590 0.313722050 0.656536220 N6 N -0.284648500 0.263118810 0.558563900 O1 O 0.032908620 0.166893130 0.132672620 O2 O -0.034471080 0.114432380 0.031116210 O3 O -0.268173760 0.372904760 0.675156880 O4 O -0.335561500 0.320440050 0.573630620 O5 O -0.156624330 -0.035858130 0.953197360 O6 O -0.089248480 0.016605690 1.054773730 H1 H -0.084702690 0.203697000 0.656228720 H2 H -0.075530620 0.145292240 0.814696340 H3 H -0.194630170 0.052576980 0.635197100 H4 H -0.139418000 0.272478910 0.679260270 H5 H -0.198989560 0.114727440 0.483977990 H6 H -0.031943580 0.198944270 0.485598840 H7 H -0.258515310 0.179759980 0.499755880 H8 H -0.151043540 0.106236900 0.306082800 H9 H -0.195764580 0.332995310 0.693169380 H10 H -0.309228220 0.244660960 0.522165530 H11 H -0.101040500 0.102227440 0.147007600 H12 H 0.012426140 0.190553770 0.318032440 H13 H -0.072026230 0.086624080 0.955601740 H14 H -0.185487290 -0.001710470 0.784582100 #END data_TH5_00517 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.3011 _cell_length_b 12.1856 _cell_length_c 13.2282 _cell_angle_alpha 90.0 _cell_angle_beta 59.6594 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.740502580 0.146395580 0.149661030 C2 C 0.616028380 0.444448160 0.318664210 C3 C 0.885957030 0.164457600 -0.027458780 C4 C 0.964801380 0.200468960 -0.069358430 C5 C 0.713049270 0.302782270 0.280462230 C6 C 0.985355220 0.251948110 0.006658980 C7 C 0.595472170 0.392968200 0.242651000 C8 C 0.927085810 0.267472730 0.124654290 C9 C 0.726403110 0.073415050 0.252348950 C10 C 0.634096310 0.295745720 0.185303000 C11 C 0.778540990 0.241669870 0.290348450 C12 C 0.849411260 0.231684200 0.165278030 C13 C 0.687413670 -0.088534830 0.372736580 C14 C 0.828820670 0.180109990 0.089123700 C15 C 0.696797280 -0.032616390 0.274017710 C16 C 0.692457440 0.251210450 0.204309360 C17 C 0.675229800 0.398760760 0.337414470 C18 C 0.737917170 0.070397250 0.426138330 C19 C 0.746991190 0.124988250 0.328506760 C20 C 0.707961900 -0.037053970 0.448758700 C21 C 0.668743640 -0.201580860 0.576400090 C22 C 0.646231190 -0.257974510 0.493123400 C23 C 0.494489630 0.536572860 0.278491620 C24 C 0.517013650 0.592973470 0.361753960 C25 C 1.126477480 0.275372660 -0.153151590 C26 C 1.103959880 0.218987020 -0.236427780 N1 N 1.024681240 0.186743410 -0.186042320 N2 N 1.064496920 0.286467280 -0.038787470 N3 N 0.657842060 -0.195480310 0.398629120 N4 N 0.697644260 -0.095752320 0.545897790 N5 N 0.536245990 0.441300690 0.226600000 N6 N 0.576060930 0.541019020 0.373855580 O1 O 0.620251220 -0.350415230 0.509645020 O2 O 0.661532430 -0.247046300 0.662288220 O3 O 0.443808120 0.573381790 0.260116050 O4 O 0.485104780 0.676778250 0.412735210 O5 O 1.193718490 0.307546920 -0.185954980 O6 O 1.152438680 0.204194400 -0.338614430 H1 H 0.724518400 0.106367860 0.090553850 H2 H 0.870672600 0.124697620 -0.087033170 H3 H 0.943622750 0.307418640 0.182768650 H4 H 0.617738520 0.256549390 0.126633380 H5 H 0.794520370 0.281703450 0.349458040 H6 H 0.680711060 -0.073214050 0.215722120 H7 H 0.690692980 0.439262610 0.396437840 H8 H 0.753643080 0.109504210 0.485542560 H9 H 0.520757170 0.405060090 0.171965450 H10 H 0.590265860 0.579133300 0.428997600 H11 H 0.712227940 -0.059652130 0.601590500 H12 H 0.642739240 -0.233727000 0.344533230 H13 H 1.010737030 0.149718430 -0.241991830 H14 H 1.080241060 0.323780280 0.015053930 #END data_TH5_00518 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.993 _cell_length_b 16.3155 _cell_length_c 19.5201 _cell_angle_alpha 90.0 _cell_angle_beta 38.4524 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.525411360 0.696796320 0.184994510 C2 C 0.814961780 0.865036760 0.053162230 C3 C 0.475866450 0.572796820 0.298253930 C4 C 0.435922690 0.545338000 0.389972650 C5 C 0.604000530 0.809947910 0.201697670 C6 C 0.404448930 0.602051390 0.462614750 C7 C 0.846435090 0.808326200 -0.019480830 C8 C 0.412889750 0.686282590 0.443612250 C9 C 0.416688960 0.753434220 0.238447280 C10 C 0.755830600 0.752134950 0.019022180 C11 C 0.467163780 0.801757410 0.319433350 C12 C 0.452403730 0.712854190 0.352886820 C13 C 0.253766050 0.809130460 0.277135240 C14 C 0.483931910 0.656038270 0.280114660 C15 C 0.351655400 0.752685000 0.221303750 C16 C 0.635531320 0.753133430 0.128924110 C17 C 0.692849070 0.865619300 0.164386890 C18 C 0.288683500 0.866176100 0.366653160 C19 C 0.385160770 0.810252430 0.311217870 C20 C 0.222297530 0.865847600 0.349771310 C21 C 0.052880270 0.925905280 0.393058670 C22 C 0.087355750 0.863776020 0.313485940 C23 C 1.065355750 0.862468860 -0.175994140 C24 C 1.030881050 0.924589000 -0.096413370 C25 C 0.353525750 0.490597950 0.579235270 C26 C 0.388013830 0.428470670 0.499653600 N1 N 0.426152750 0.462140450 0.412061260 N2 N 0.365185870 0.572001450 0.552778050 N3 N 0.185229300 0.811003400 0.262846180 N4 N 0.124273430 0.920875130 0.403549980 N5 N 0.969026930 0.809944890 -0.129427250 N6 N 0.908055900 0.919805520 0.011289660 O1 O 0.032384080 0.861579760 0.296778990 O2 O -0.030827560 0.975459510 0.442658940 O3 O 1.169486650 0.860072500 -0.272341950 O4 O 1.106294220 0.973939800 -0.126457020 O5 O 0.318786980 0.469339870 0.659091840 O6 O 0.382020840 0.355451990 0.513201420 H1 H 0.549886700 0.652699110 0.128507800 H2 H 0.500005710 0.528384940 0.242528580 H3 H 0.388307150 0.729674380 0.500349550 H4 H 0.781167630 0.708486740 -0.037895020 H5 H 0.442697570 0.845857510 0.375913250 H6 H 0.375265630 0.709035840 0.165253180 H7 H 0.669455660 0.909776330 0.219935500 H8 H 0.263575020 0.910338380 0.423057930 H9 H 0.993148900 0.769359430 -0.182868860 H10 H 0.886723520 0.961121090 0.062767050 H11 H 0.100464880 0.962198790 0.456263130 H12 H 0.206880560 0.770418910 0.210642870 H13 H 0.448581400 0.420451850 0.360322670 H14 H 0.342143640 0.612220960 0.605961540 #END data_TH5_00519 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.5216 _cell_length_b 8.8842 _cell_length_c 24.7192 _cell_angle_alpha 90.0 _cell_angle_beta 97.0101 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.852422950 0.429483610 0.663726500 C2 C 0.994318140 0.254604240 0.526576080 C3 C 0.692322010 0.616165940 0.643554510 C4 C 0.587998630 0.641870100 0.617691200 C5 C 0.854966820 0.261799360 0.585444030 C6 C 0.532619040 0.527278830 0.586980810 C7 C 1.049699870 0.369190580 0.557287010 C8 C 0.581506070 0.386865560 0.582100240 C9 C 0.836328600 0.288683800 0.697341120 C10 C 1.007179010 0.430229470 0.602355440 C11 C 0.749932200 0.217407040 0.606889870 C12 C 0.684493920 0.362455710 0.607757590 C13 C 0.848962390 0.131125670 0.777005070 C14 C 0.739972750 0.477253170 0.638524410 C15 C 0.870282850 0.267876420 0.752192430 C16 C 0.910447150 0.376595390 0.616209770 C17 C 0.896356430 0.200929310 0.540900690 C18 C 0.759477780 0.038569270 0.690739710 C19 C 0.780852350 0.173882480 0.666574960 C20 C 0.793589760 0.016530270 0.746294340 C21 C 0.804009570 -0.151231240 0.826972990 C22 C 0.864671310 -0.025698880 0.860614820 C23 C 1.195945190 0.367113600 0.498051370 C24 C 1.135270980 0.241596610 0.464405230 C25 C 0.373388040 0.691614500 0.564055580 C26 C 0.434057760 0.817148680 0.597694090 N1 N 0.536278670 0.779785240 0.621439030 N2 N 0.429001200 0.557808090 0.561947990 N3 N 0.881393180 0.104321510 0.832138770 N4 N 0.774131610 -0.117669120 0.772646860 N5 N 1.146870390 0.419150850 0.541565040 N6 N 1.039593600 0.197172820 0.482076780 O1 O 0.895338050 -0.040424810 0.908547170 O2 O 0.784121860 -0.270528440 0.846880150 O3 O 1.280521420 0.416270310 0.487006780 O4 O 1.169290910 0.186194660 0.425325250 O5 O 0.283469400 0.709449490 0.541169130 O6 O 0.394689550 0.939575910 0.602828560 H1 H 0.895487130 0.518584940 0.687605740 H2 H 0.734491070 0.705628240 0.667233280 H3 H 0.537937240 0.298919860 0.558230350 H4 H 1.050690690 0.518902260 0.625856700 H5 H 0.706874660 0.128304590 0.583008270 H6 H 0.913205800 0.355861050 0.776332810 H7 H 0.854129150 0.112188060 0.516856960 H8 H 0.716673090 -0.050865740 0.667332770 H9 H 1.187787710 0.501844760 0.563354320 H10 H 1.000519640 0.114380940 0.459508920 H11 H 0.734224610 -0.201463520 0.750998530 H12 H 0.921470800 0.186026950 0.854843230 H13 H 0.575269230 0.863634390 0.643471180 H14 H 0.388003200 0.476153040 0.539631390 #END data_TH5_00520 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.2674 _cell_length_b 25.9083 _cell_length_c 12.2354 _cell_angle_alpha 43.8337 _cell_angle_beta 127.3894 _cell_angle_gamma 96.3755 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.790406150 0.761533020 0.752080770 C2 C 1.274047780 0.495525630 1.495440590 C3 C 0.593332620 0.836415960 0.688113870 C4 C 0.571706290 0.870182300 0.730050010 C5 C 1.087064940 0.661391740 1.147102340 C6 C 0.702924980 0.868045260 0.863990710 C7 C 1.142833300 0.497662020 1.361500310 C8 C 0.855908700 0.832137150 0.956141480 C9 C 0.837962230 0.817255510 0.634143600 C10 C 0.982810250 0.582367350 1.118754670 C11 C 1.033256570 0.757576760 0.999969590 C12 C 0.876189260 0.798950650 0.913913370 C13 C 0.824199200 0.913979510 0.335691640 C14 C 0.744732010 0.801093290 0.779726280 C15 C 0.765519680 0.866277550 0.419202610 C16 C 0.955611720 0.663532050 1.012921370 C17 C 1.245383910 0.578092200 1.386780200 C18 C 1.028103740 0.861993790 0.687232090 C19 C 0.969422710 0.815112120 0.768330430 C20 C 0.955425360 0.911837630 0.469639250 C21 C 0.947366870 1.011445660 0.168260330 C22 C 0.803618420 1.013789250 0.021531160 C23 C 1.329442960 0.326791510 1.714275780 C24 C 1.473180660 0.324450210 1.861011860 C25 C 0.530734300 0.939135010 0.819117180 C26 C 0.386994530 0.941469160 0.672407000 N1 N 0.421705840 0.906498080 0.641853210 N2 N 0.675894560 0.902357080 0.901317850 N3 N 0.755612620 0.964435690 0.120277600 N4 N 1.009822170 0.960283460 0.379759860 N5 N 1.177010380 0.413859120 1.476899080 N6 N 1.431194770 0.409721280 1.736352140 O1 O 0.737831140 1.055934840 -0.166669690 O2 O 1.001316380 1.051652090 0.102278170 O3 O 1.349213080 0.257171330 1.801446000 O4 O 1.612695690 0.252878760 2.070440940 O5 O 0.516944430 0.967534500 0.859123130 O6 O 0.253456340 0.971804560 0.590204730 H1 H 0.688377430 0.763192670 0.647935700 H2 H 0.490956510 0.838391000 0.584193710 H3 H 0.956689310 0.830799480 1.059600540 H4 H 0.882095660 0.583256640 1.016678030 H5 H 1.135294060 0.755909760 1.104129600 H6 H 0.663872240 0.868380880 0.314137850 H7 H 1.347823560 0.575674280 1.492067650 H8 H 1.129625240 0.860779690 0.789550290 H9 H 1.083495970 0.414304810 1.382477870 H10 H 1.527184770 0.407081690 1.835381490 H11 H 1.104487330 0.959381710 0.474502270 H12 H 0.660766650 0.966617680 0.021580560 H13 H 0.325811090 0.908486250 0.544832520 H14 H 0.769504940 0.901269300 0.997717610 #END data_TH5_00521 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.4777 _cell_length_b 10.4597 _cell_length_c 30.9067 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.005566460 0.174503970 0.394346540 C2 C -0.155339040 -0.099664250 0.416964070 C3 C 0.130899890 0.088976000 0.390452270 C4 C 0.178197890 0.008281570 0.369929170 C5 C -0.072580930 0.004720870 0.371256440 C6 C 0.157371060 -0.067877310 0.334991850 C7 C -0.134514580 -0.023503560 0.451900910 C8 C 0.089224180 -0.063424310 0.320542010 C9 C -0.021844060 0.252738970 0.356310260 C10 C -0.082350730 0.067284900 0.446357290 C11 C -0.032978940 0.033554890 0.329687710 C12 C 0.042876630 0.016481870 0.340983710 C13 C -0.053601950 0.441546390 0.316637240 C14 C 0.063741450 0.092780330 0.375983630 C15 C -0.027172310 0.384425830 0.354112330 C16 C -0.051717540 0.081017240 0.406256630 C17 C -0.124023560 -0.085117840 0.376445280 C18 C -0.068854620 0.232031500 0.284203510 C19 C -0.042711080 0.176442700 0.321310200 C20 C -0.074433310 0.365388370 0.281701070 C21 C -0.108135550 0.556440190 0.239170620 C22 C -0.085317980 0.639867770 0.277442300 C23 C -0.218856430 -0.127517980 0.500648390 C24 C -0.241664810 -0.210958470 0.462376950 C25 C 0.274370690 -0.158569770 0.327124380 C26 C 0.297184260 -0.075148100 0.365399120 N1 N 0.246482150 0.000790510 0.383223430 N2 N 0.206137910 -0.146741430 0.315545650 N3 N -0.060067800 0.573797550 0.312740170 N4 N -0.100423760 0.426267390 0.245064210 N5 N -0.167078250 -0.041222470 0.491624090 N6 N -0.207422240 -0.188747970 0.423945940 O1 O -0.089321970 0.755010050 0.276511870 O2 O -0.131137510 0.602079140 0.206352990 O3 O -0.244597410 -0.137198590 0.536029360 O4 O -0.286401990 -0.290166290 0.465874160 O5 O 0.313583730 -0.229294880 0.308628130 O6 O 0.355402450 -0.076381240 0.378793850 H1 H 0.021759050 0.233722850 0.421513230 H2 H 0.147549490 0.147545450 0.417468830 H3 H 0.073629150 -0.122770300 0.293469670 H4 H -0.066609980 0.125757570 0.473613170 H5 H -0.049175590 -0.025667960 0.302522960 H6 H -0.011192660 0.444250080 0.380974290 H7 H -0.140527740 -0.144552320 0.349610220 H8 H -0.085127480 0.173945900 0.256976880 H9 H -0.152590020 0.013088850 0.517154970 H10 H -0.223006060 -0.244439740 0.399019090 H11 H -0.115674090 0.372523590 0.219571980 H12 H -0.045239950 0.630045070 0.337707300 H13 H 0.262278120 0.055212990 0.408417040 H14 H 0.191857280 -0.202301780 0.290277360 #END data_TH5_00522 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.8557 _cell_length_b 10.8871 _cell_length_c 27.3159 _cell_angle_alpha 90.0 _cell_angle_beta 104.1482 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.393864440 0.898162090 0.155054750 C2 C 0.237795730 0.973298770 0.014569250 C3 C 0.516035240 0.792915550 0.150523010 C4 C 0.580135250 0.798020430 0.133294820 C5 C 0.348219320 1.016973420 0.077794090 C6 C 0.593440280 0.899222630 0.105086830 C7 C 0.224488830 0.872099940 0.042777480 C8 C 0.542658310 0.995423630 0.094076260 C9 C 0.397441740 1.019507630 0.183708890 C10 C 0.273502450 0.843419370 0.088789190 C11 C 0.418487330 1.085458740 0.102849320 C12 C 0.479534070 0.989642310 0.111224900 C13 C 0.393900780 1.153518590 0.253084940 C14 C 0.466205710 0.888258330 0.139484750 C15 C 0.389034560 1.035337470 0.232208680 C16 C 0.334889470 0.915589960 0.106052810 C17 C 0.300129770 1.045929110 0.032342390 C18 C 0.415650110 1.237848080 0.175762540 C19 C 0.410768130 1.120894030 0.155449410 C20 C 0.407200630 1.254722010 0.224876140 C21 C 0.404181730 1.397590020 0.295068230 C22 C 0.389609680 1.286726520 0.325969090 C23 C 0.110034420 0.822360560 -0.021068130 C24 C 0.124615250 0.933214740 -0.051971860 C25 C 0.711488640 0.810926030 0.097373270 C26 C 0.696910570 0.700058310 0.128270620 N1 N 0.632139250 0.704411660 0.143355750 N2 N 0.657912670 0.900452500 0.088712310 N3 N 0.385852430 1.174565350 0.301785340 N4 N 0.411613460 1.370612150 0.247139790 N5 N 0.161803500 0.802398290 0.023656490 N6 N 0.187577200 0.998440070 -0.030984440 O1 O 0.382027810 1.297545840 0.368379970 O2 O 0.408752850 1.500767180 0.311738550 O3 O 0.056958490 0.757648410 -0.035110280 O4 O 0.083692010 0.960849340 -0.091763650 O5 O 0.766033090 0.818640380 0.081861030 O6 O 0.739305940 0.615398650 0.138495730 H1 H 0.383516830 0.819470610 0.176987990 H2 H 0.506261180 0.714160490 0.172331980 H3 H 0.553482000 1.073347390 0.072211020 H4 H 0.262694030 0.764876710 0.110333280 H5 H 0.428829730 1.164148840 0.080913420 H6 H 0.378722630 0.957611360 0.254364910 H7 H 0.309920180 1.124070930 0.010215590 H8 H 0.425928180 1.316807280 0.154244920 H9 H 0.151461810 0.729033870 0.043609290 H10 H 0.196457890 1.071228990 -0.051773540 H11 H 0.421197750 1.444581710 0.227230260 H12 H 0.376219110 1.102371650 0.322614410 H13 H 0.623281080 0.630722910 0.163678180 H14 H 0.668275360 0.972932200 0.068300010 #END data_TH5_00523 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 20.8473 _cell_length_b 18.8915 _cell_length_c 7.47 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.973278010 0.507100490 0.803324910 C2 C 1.103348710 0.680720470 0.716173010 C3 C 0.852988160 0.537547250 0.855982650 C4 C 0.796860640 0.568873990 0.789850000 C5 C 1.021250630 0.599973540 0.618734690 C6 C 0.796809020 0.600832450 0.620489900 C7 C 1.103402420 0.648761140 0.885529970 C8 C 0.852885200 0.601499510 0.517088100 C9 C 0.990342270 0.455592550 0.652866320 C10 C 1.062031420 0.592035510 0.921247880 C11 C 0.973183250 0.566247050 0.489887690 C12 C 0.908070660 0.570461880 0.583384150 C13 C 1.019545540 0.344457530 0.518489510 C14 C 0.908122020 0.538444390 0.753048850 C15 C 1.004844500 0.384514970 0.670937220 C16 C 1.021303220 0.567957440 0.788399000 C17 C 1.061925040 0.655988170 0.582347900 C18 C 1.004748440 0.448465250 0.332045140 C19 C 0.990292990 0.487609060 0.483199950 C20 C 1.019498460 0.376416430 0.349130970 C21 C 1.049590500 0.263356570 0.202692020 C22 C 1.049644330 0.228347570 0.388217800 C23 C 1.188040650 0.730487920 0.993882000 C24 C 1.187977650 0.765502900 0.808360640 C25 C 0.682125920 0.633713090 0.650520620 C26 C 0.682183950 0.598708740 0.836054220 N1 N 0.740002600 0.569449010 0.888108420 N2 N 0.739902510 0.631358050 0.560036770 N3 N 1.034498060 0.272648380 0.529222880 N4 N 1.034409240 0.334558400 0.201150580 N5 N 1.145401770 0.675084950 1.014624410 N6 N 1.145301830 0.736990370 0.686552970 O1 O 1.062096130 0.166450340 0.408369350 O2 O 1.061986220 0.230622930 0.068278060 O3 O 1.223019660 0.750272120 1.112558410 O4 O 1.222898320 0.814464490 0.772480810 O5 O 0.634753430 0.661259520 0.588992270 O6 O 0.634861600 0.597098120 0.929108630 H1 H 0.973319870 0.482250900 0.935014960 H2 H 0.852515470 0.512945960 0.987252860 H3 H 0.852332910 0.626380090 0.386157380 H4 H 1.062449680 0.567669130 1.052799470 H5 H 0.973145400 0.591099880 0.358201530 H6 H 1.005015420 0.359263500 0.801421530 H7 H 1.062263920 0.681098560 0.451692230 H8 H 1.004847370 0.472693640 0.200325490 H9 H 1.145985850 0.652538320 1.137564400 H10 H 1.145804330 0.760604830 0.564899060 H11 H 1.034565790 0.356899250 0.077960170 H12 H 1.034730350 0.248834300 0.650634270 H13 H 0.739305020 0.546581840 1.010664950 H14 H 0.739127520 0.654640210 0.437984560 #END data_TH5_00524 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.1753 _cell_length_b 16.8596 _cell_length_c 20.3018 _cell_angle_alpha 90.0 _cell_angle_beta 142.5943 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.030173740 0.203672460 0.934627460 C2 C 0.150542430 0.348148930 1.168624490 C3 C -0.158869070 0.085602680 0.849599850 C4 C -0.305810990 0.060279070 0.789008930 C5 C -0.024168590 0.306992370 0.985822270 C6 C -0.415566640 0.115817670 0.749892340 C7 C 0.260300180 0.292613070 1.207741490 C8 C -0.378493540 0.196737450 0.771328550 C9 C -0.011784660 0.264804560 0.858675100 C10 C 0.227191960 0.244035480 1.135164320 C11 C -0.172951470 0.306459250 0.862235050 C12 C -0.233194550 0.221218230 0.831198880 C13 C -0.003950430 0.329027860 0.757270380 C14 C -0.123241630 0.165579380 0.870384300 C15 C 0.046980870 0.268870290 0.827961530 C16 C 0.085785790 0.251354740 1.025009860 C17 C 0.007558190 0.355169090 1.056887700 C18 C -0.172629480 0.380010030 0.749696960 C19 C -0.121734600 0.320445670 0.819490530 C20 C -0.113697370 0.384569840 0.718159490 C21 C -0.110772060 0.453362620 0.611794930 C22 C 0.009455210 0.392520460 0.654642360 C23 C 0.445540610 0.332449720 1.398000810 C24 C 0.325298000 0.393282880 1.355149780 C25 C -0.608875370 0.009873220 0.664209580 C26 C -0.488637640 -0.050967730 0.707067790 N1 N -0.347667810 -0.019607470 0.765761510 N2 N -0.560278860 0.087977720 0.689988820 N3 N 0.051530030 0.335811590 0.723770160 N4 N -0.161062030 0.443406580 0.648009860 N5 N 0.401002690 0.287658440 1.319514170 N6 N 0.188393200 0.395243560 1.243739020 O1 O 0.062911930 0.394490160 0.629344650 O2 O -0.157497880 0.506011590 0.550785890 O3 O 0.569961740 0.324659330 1.493639580 O4 O 0.349533640 0.436167310 1.415088510 O5 O -0.736604030 -0.009624900 0.611773710 O6 O -0.516186160 -0.121155490 0.690348200 H1 H 0.115519770 0.160488560 0.965045720 H2 H -0.074748240 0.042125300 0.879502840 H3 H -0.464295670 0.239244580 0.740675280 H4 H 0.312959240 0.201232400 1.166287610 H5 H -0.258289240 0.349645440 0.831824910 H6 H 0.131973700 0.226170110 0.857771040 H7 H -0.076599190 0.398352570 1.027448800 H8 H -0.257547430 0.423301750 0.718955620 H9 H 0.481420920 0.247829140 1.348970990 H10 H 0.110285490 0.435618680 1.216699670 H11 H -0.240267120 0.483938460 0.619090310 H12 H 0.130843310 0.296131760 0.751348120 H13 H -0.269611140 -0.060413030 0.793483710 H14 H -0.640745730 0.127384460 0.661205050 #END data_TH5_00525 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 17.6844 _cell_length_b 24.945 _cell_length_c 14.5245 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.993222360 0.075899070 0.780113520 C2 C 1.209885630 0.055696750 0.910744240 C3 C 0.890557030 0.129596390 0.869450520 C4 C 0.869315670 0.178072960 0.910763120 C5 C 1.117975390 0.107822440 0.827739680 C6 C 0.919050040 0.221830110 0.910077240 C7 C 1.160153330 0.011939120 0.911427690 C8 C 0.990078440 0.217155930 0.868080680 C9 C 1.014077980 0.094101830 0.682882030 C10 C 1.088892350 0.016300540 0.869918770 C11 C 1.085267450 0.156880740 0.778844500 C12 C 1.010590750 0.169164740 0.827470870 C13 C 1.013701260 0.093500860 0.517273380 C14 C 0.960765860 0.125328840 0.828156370 C15 C 0.989019890 0.071923530 0.601123080 C16 C 1.068152330 0.063986220 0.828426210 C17 C 1.188412030 0.103863130 0.868549440 C18 C 1.088545950 0.159478680 0.599749050 C19 C 1.063904570 0.137936900 0.682194310 C20 C 1.063439540 0.137255390 0.516586690 C21 C 1.065372090 0.138687690 0.345851550 C22 C 1.010888060 0.090755250 0.346603820 C23 C 1.252572120 -0.043843150 0.997001670 C24 C 1.307049990 0.004093860 0.996260440 C25 C 0.827121670 0.278240360 0.995218830 C26 C 0.772642030 0.230304660 0.995976540 N1 N 0.799236700 0.184513960 0.953327740 N2 N 0.895579040 0.269277300 0.952000850 N3 N 0.990179470 0.072671190 0.432925840 N4 N 1.086532400 0.157429080 0.431595860 N5 N 1.183864530 -0.035194280 0.954186210 N6 N 1.280205200 0.049568380 0.952855210 O1 O 0.988013000 0.070516550 0.276430190 O2 O 1.087877360 0.158387810 0.275051660 O3 O 1.269023330 -0.085984840 1.032621470 O4 O 1.368884320 0.001892060 1.031272450 O5 O 0.810886090 0.320634320 1.030095730 O6 O 0.711020480 0.232759860 1.031493020 H1 H 0.954551960 0.041873830 0.780646770 H2 H 0.851635310 0.095966880 0.870359080 H3 H 1.028157100 0.251271070 0.867932040 H4 H 1.050816580 -0.017812180 0.870833070 H5 H 1.123942180 0.190903530 0.778314320 H6 H 0.950515030 0.038049720 0.600892250 H7 H 1.227335660 0.137495640 0.868399290 H8 H 1.127047870 0.193346070 0.598455320 H9 H 1.148560800 -0.067138680 0.955225290 H10 H 1.316725660 0.080823570 0.952912960 H11 H 1.122444410 0.189023140 0.430002060 H12 H 0.954263500 0.041067760 0.432324190 H13 H 0.762720110 0.153262400 0.954382910 H14 H 0.930887660 0.301224820 0.952056620 #END data_TH5_00526 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 10.7586 _cell_length_b 7.1637 _cell_length_c 40.7614 _cell_angle_alpha 90.0 _cell_angle_beta 54.4562 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.728144540 0.709626470 0.858475250 C2 C 0.309014100 0.763737030 0.977216160 C3 C 0.736349700 0.852948350 0.798567820 C4 C 0.723195230 1.012674010 0.780945650 C5 C 0.544887880 0.885698270 0.919648610 C6 C 0.691535610 1.186107590 0.800205650 C7 C 0.340674690 0.590302550 0.957957260 C8 C 0.672992740 1.199995740 0.837108440 C9 C 0.849642640 0.769869770 0.864600180 C10 C 0.475470010 0.564910290 0.919280590 C11 C 0.669549970 1.030601970 0.894120570 C12 C 0.686157440 1.041650680 0.854290730 C13 C 1.080114960 0.747162070 0.861123330 C14 C 0.717877360 0.867904290 0.834995500 C15 C 0.979734610 0.671887340 0.853244610 C16 C 0.576604300 0.711951810 0.900354410 C17 C 0.412115540 0.911967270 0.957819840 C18 C 0.916376610 1.018921590 0.891788240 C19 C 0.817923640 0.943613910 0.883896380 C20 C 1.048451140 0.920588600 0.880385750 C21 C 1.284540350 0.905309170 0.877699210 C22 C 1.319223830 0.715324710 0.856599360 C23 C 0.099037350 0.456457270 1.016399390 C24 C 0.064347040 0.646455560 1.037495570 C25 C 0.695489790 1.343439950 0.745399540 C26 C 0.730159600 1.153447250 0.724302590 N1 N 0.740746680 1.005340750 0.744280480 N2 N 0.679415040 1.341304710 0.781589850 N3 N 1.212798590 0.654209290 0.850310890 N4 N 1.151457640 0.990159530 0.887626540 N5 N 0.234898630 0.446762290 0.978374750 N6 N 0.173574170 0.782722640 1.015683260 O1 O 1.431778650 0.626455500 0.846322790 O2 O 1.368213420 0.974732380 0.884994630 O3 O 0.013098180 0.325456130 1.032124580 O4 O -0.050501990 0.673754180 1.070794380 O5 O 0.683261090 1.484122510 0.731183760 O6 O 0.746800110 1.135836420 0.692512150 H1 H 0.752760120 0.574767090 0.843500220 H2 H 0.760887060 0.719359160 0.783409060 H3 H 0.648506380 1.334917280 0.851768980 H4 H 0.498889460 0.430093080 0.904636770 H5 H 0.644924430 1.165455480 0.909098310 H6 H 1.005307040 0.537530740 0.838317290 H7 H 0.386522650 1.045661390 0.972994580 H8 H 0.892924910 1.153066330 0.906683980 H9 H 0.256204360 0.320710530 0.964848970 H10 H 0.149149050 0.907162460 1.029970970 H11 H 1.130124090 1.115249400 0.901511670 H12 H 1.237185790 0.528814110 0.836380430 H13 H 0.763621390 0.881052720 0.730016880 H14 H 0.656582730 1.467504900 0.795139990 #END data_TH5_00527 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.6994 _cell_length_b 16.6086 _cell_length_c 12.4744 _cell_angle_alpha 90.0 _cell_angle_beta 134.2786 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.055781730 0.332749920 0.656846860 C2 C -0.013443110 0.102427010 0.588930110 C3 C 0.120979960 0.391790980 0.926785830 C4 C 0.167911390 0.382491970 1.077280200 C5 C 0.057997340 0.185822070 0.673112230 C6 C 0.198771020 0.313725940 1.123196020 C7 C -0.044303450 0.171191700 0.543009370 C8 C 0.182730720 0.254186060 1.018666650 C9 C 0.074119860 0.323240620 0.577537660 C10 C -0.023741340 0.247693580 0.562454450 C11 C 0.112893590 0.205482740 0.741822980 C12 C 0.136355150 0.263843470 0.870357640 C13 C 0.083088740 0.356787730 0.408771790 C14 C 0.105440270 0.332734580 0.824358310 C15 C 0.063135600 0.374259790 0.470912330 C16 C 0.027081740 0.254711310 0.627111950 C17 C 0.038012570 0.110088890 0.654342940 C18 C 0.124881610 0.236653110 0.562777070 C19 C 0.105033750 0.254348650 0.623531920 C20 C 0.113945210 0.288019170 0.454678890 C21 C 0.124639200 0.319384800 0.282882900 C22 C 0.090835680 0.394716240 0.232589730 C23 C -0.119391480 0.088446430 0.454055880 C24 C -0.085583150 0.013116780 0.504373520 C25 C 0.264601230 0.361785170 1.386059680 C26 C 0.230793520 0.437112680 1.335762560 N1 N 0.185373760 0.440180350 1.185057670 N2 N 0.245152740 0.306970850 1.274004160 N3 N 0.073201460 0.406194140 0.300956120 N4 N 0.132973450 0.272977280 0.389881150 N5 N -0.095274720 0.160743020 0.478474680 N6 N -0.035495800 0.027536270 0.567416950 O1 O 0.080560560 0.440400680 0.139791960 O2 O 0.142533650 0.302317830 0.232004540 O3 O -0.163873480 0.084303510 0.397253450 O4 O -0.101896180 -0.053784440 0.489509240 O5 O 0.305251070 0.351594810 1.514654770 O6 O 0.243274190 0.489676620 1.422456000 H1 H 0.031784970 0.386219270 0.621140960 H2 H 0.097379610 0.445253660 0.892405190 H3 H 0.206906520 0.201182690 1.055376150 H4 H -0.047959160 0.300540890 0.526523690 H5 H 0.136887010 0.152009630 0.777524050 H6 H 0.039290430 0.427648970 0.434597990 H7 H 0.061572050 0.056472290 0.689496790 H8 H 0.148808410 0.183572650 0.597535660 H9 H -0.118033390 0.209848050 0.444750680 H10 H -0.013681970 -0.022672770 0.600026120 H11 H 0.155317380 0.223542110 0.421918450 H12 H 0.050974930 0.456073680 0.266678050 H13 H 0.163499000 0.490162840 1.153580850 H14 H 0.267850870 0.257642040 1.308840490 #END data_TH5_00528 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.4242 _cell_length_b 26.787 _cell_length_c 16.8488 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.258830870 0.352960750 0.993385480 C2 C 0.346476330 0.414460230 1.220440510 C3 C 0.086051330 0.387678140 0.925680390 C4 C 0.031664800 0.429125020 0.894599300 C5 C 0.335211980 0.418106380 1.078034530 C6 C 0.080592780 0.476276960 0.895503430 C7 C 0.297552400 0.367307950 1.219536990 C8 C 0.183956760 0.482031590 0.927491770 C9 C 0.364555430 0.354364280 0.947036370 C10 C 0.267358790 0.345523770 1.147278610 C11 C 0.349383220 0.440225600 0.995059870 C12 C 0.237060200 0.440927580 0.958046850 C13 C 0.509747400 0.322610540 0.867216040 C14 C 0.188044630 0.393690220 0.957139600 C15 C 0.412067630 0.315043680 0.907011200 C16 C 0.286197220 0.370869400 1.077129270 C17 C 0.365262260 0.439879340 1.149086730 C18 C 0.509980930 0.409393960 0.908827000 C19 C 0.413574520 0.401600970 0.947944330 C20 C 0.558679660 0.369761210 0.868124450 C21 C 0.710621640 0.339238890 0.785883470 C22 C 0.657020380 0.287586890 0.784890760 C23 C 0.306895580 0.361337840 1.366283570 C24 C 0.360481570 0.412994050 1.367273980 C25 C -0.078323600 0.515011820 0.831102320 C26 C -0.131925680 0.463359320 0.830117700 N1 N -0.071240350 0.425126960 0.862208460 N2 N 0.023538350 0.516466870 0.863960980 N3 N 0.561027580 0.284260670 0.825980650 N4 N 0.655818720 0.375598230 0.827743040 N5 N 0.280409430 0.343371830 1.291922450 N6 N 0.375190160 0.434710020 1.293672350 O1 O 0.696471090 0.252538020 0.750503030 O2 O 0.794717750 0.347223870 0.752311170 O3 O 0.289408000 0.338281260 1.426481560 O4 O 0.387625780 0.432976370 1.428297420 O5 O -0.122589970 0.551596120 0.804923060 O6 O -0.220854420 0.456910930 0.803125500 H1 H 0.220787430 0.316296380 0.992684230 H2 H 0.047457350 0.351340180 0.924690310 H3 H 0.221110490 0.518695430 0.927904960 H4 H 0.229534850 0.309006730 1.147235490 H5 H 0.387427940 0.476889640 0.995767450 H6 H 0.374856860 0.278397470 0.905940540 H7 H 0.403191490 0.476362960 1.150442290 H8 H 0.548528760 0.445747260 0.909163910 H9 H 0.245158970 0.309296610 1.292211960 H10 H 0.410591550 0.468737280 1.295266440 H11 H 0.692114010 0.409437160 0.827866600 H12 H 0.526658020 0.249999910 0.824800680 H13 H -0.107616220 0.391313090 0.861152010 H14 H 0.057831160 0.550751930 0.864201450 #END data_TH5_00529 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.9664 _cell_length_b 10.8529 _cell_length_c 35.0511 _cell_angle_alpha 90.0 _cell_angle_beta 55.5248 _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 0.258962560 1.064726140 0.629431180 C2 C 0.393555450 1.252006810 0.498687110 C3 C 0.308217610 1.053927790 0.681637520 C4 C 0.330961890 1.118066470 0.706214050 C5 C 0.308262690 1.250115750 0.581551060 C6 C 0.330514110 1.247226990 0.706651110 C7 C 0.394001650 1.122847570 0.498249440 C8 C 0.307323830 1.312383680 0.682510980 C9 C 0.182188980 1.118965400 0.649833120 C10 C 0.351219400 1.057185170 0.539813060 C11 C 0.258134290 1.303765880 0.630239390 C12 C 0.284968080 1.248353150 0.658342520 C13 C 0.051360040 1.118084020 0.684360660 C14 C 0.285415250 1.118959120 0.657905460 C15 C 0.117553030 1.053940730 0.666732820 C16 C 0.308710960 1.120723030 0.581112830 C17 C 0.350325350 1.315644700 0.540688680 C18 C 0.116657190 1.312393650 0.667602990 C19 C 0.181740390 1.248359710 0.650269500 C20 C 0.050912510 1.247243970 0.684794910 C21 C -0.083963360 1.252380280 0.720409880 C22 C -0.083472620 1.110891090 0.719932650 C23 C 0.481928360 1.118751850 0.412812950 C24 C 0.481444890 1.260242730 0.413292770 C25 C 0.377462870 1.252351700 0.756455550 C26 C 0.377958970 1.110861270 0.755973680 N1 N 0.354466100 1.057030020 0.730703400 N2 N 0.353600120 1.307231270 0.731549520 N3 N -0.015318110 1.057052690 0.701809730 N4 N -0.016184350 1.307255200 0.702649230 N5 N 0.437818840 1.063354630 0.455678470 N6 N 0.436949490 1.313552980 0.456525840 O1 O -0.138952220 1.051529030 0.734429700 O2 O -0.139853690 1.310893350 0.735311970 O3 O 0.518419840 1.060666410 0.377343380 O4 O 0.517540420 1.320037180 0.378223730 O5 O 0.396670760 1.310863070 0.777201760 O6 O 0.397587340 1.051491700 0.776314520 H1 H 0.259311030 0.964294610 0.629090190 H2 H 0.308771620 0.953939260 0.681522770 H3 H 0.307188520 1.412362910 0.683071120 H4 H 0.351959780 0.957210570 0.539092620 H5 H 0.257789180 1.404197490 0.630576640 H6 H 0.117297170 0.953952050 0.666555610 H7 H 0.350370460 1.415637890 0.540645360 H8 H 0.115708860 1.412373150 0.668097370 H9 H 0.438702780 0.970097340 0.454813940 H10 H 0.437192950 1.406836840 0.456294250 H11 H -0.017375490 1.400519350 0.703193800 H12 H -0.015861020 0.963775430 0.701721770 H13 H 0.355102080 0.963752720 0.730702190 H14 H 0.353581530 1.400495380 0.732184340 #END data_TH5_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 11.3095 _cell_length_b 17.1675 _cell_length_c 17.7328 _cell_angle_alpha 90.0 _cell_angle_beta 106.3673 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.745854270 0.330486310 0.398667490 C2 C 0.422376930 0.377587530 0.473503970 C3 C 0.825406720 0.187510390 0.409265050 C4 C 0.801164870 0.109515470 0.386951820 C5 C 0.523348640 0.328862990 0.380485710 C6 C 0.686638060 0.088398760 0.336041210 C7 C 0.536901690 0.398706830 0.524413380 C8 C 0.596232290 0.145254390 0.307392630 C9 C 0.717989100 0.371299290 0.318967330 C10 C 0.645192270 0.384717010 0.503017110 C11 C 0.533896630 0.291405900 0.304446880 C12 C 0.620924720 0.222096720 0.329715770 C13 C 0.753316560 0.456328710 0.219688620 C14 C 0.735659480 0.243251800 0.380717140 C15 C 0.792774140 0.424011650 0.295206680 C16 C 0.638080810 0.350018650 0.431487830 C17 C 0.416017330 0.342456990 0.401142050 C18 C 0.563598030 0.381764100 0.193335670 C19 C 0.603253130 0.350146890 0.267965260 C20 C 0.638786700 0.435216700 0.168779730 C21 C 0.669847030 0.521866710 0.064061170 C22 C 0.795307650 0.544996130 0.119830710 C23 C 0.438179340 0.449935670 0.622670380 C24 C 0.312721020 0.426793470 0.566903540 C25 C 0.748786530 -0.050445630 0.340104080 C26 C 0.874242760 -0.027313890 0.395879740 N1 N 0.888367150 0.051043700 0.414024890 N2 N 0.666512830 0.010137150 0.315405360 N3 N 0.825096950 0.509703310 0.192809130 N4 N 0.603233070 0.468808300 0.094192120 N5 N 0.538886980 0.433503860 0.595802190 N6 N 0.317036570 0.392599350 0.497181070 O1 O 0.862648790 0.590829210 0.100825400 O2 O 0.632675840 0.548419760 -0.001410720 O3 O 0.447418570 0.480321480 0.685464630 O4 O 0.217439020 0.437889970 0.583240930 O5 O 0.724431820 -0.116999500 0.319568370 O6 O 0.954405810 -0.074597040 0.421819220 H1 H 0.834905600 0.346907710 0.438254850 H2 H 0.914365930 0.203241850 0.448702120 H3 H 0.507877880 0.128291450 0.268012670 H4 H 0.733382020 0.401287680 0.542856290 H5 H 0.444840710 0.274987230 0.264863390 H6 H 0.881596020 0.440746230 0.334158950 H7 H 0.326895830 0.326335970 0.362159360 H8 H 0.475101480 0.365813400 0.153470320 H9 H 0.620920250 0.449080380 0.633179330 H10 H 0.233666200 0.377668070 0.461033250 H11 H 0.520764670 0.454123530 0.056769820 H12 H 0.908033520 0.525517130 0.228916620 H13 H 0.971498600 0.065404560 0.450840160 H14 H 0.584243310 -0.005999640 0.278685160 #END data_TH5_00531 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.4297 _cell_length_b 10.8553 _cell_length_c 21.8632 _cell_angle_alpha 90.0 _cell_angle_beta 98.9433 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.214017500 0.618707980 0.851606290 C2 C -0.046340860 0.425364430 0.852212730 C3 C 0.323093410 0.646492230 0.957267440 C4 C 0.375865290 0.590490980 1.009058250 C5 C 0.121100930 0.431442100 0.856049870 C6 C 0.379435240 0.461731640 1.013737260 C7 C -0.049912130 0.554122120 0.847531530 C8 C 0.330234850 0.388839250 0.966631390 C9 C 0.254332450 0.557874620 0.798425480 C10 C 0.032728740 0.621694650 0.847122860 C11 C 0.220623150 0.380410680 0.860265550 C12 C 0.278319730 0.444866180 0.915676990 C13 C 0.320599410 0.547198940 0.704177960 C14 C 0.274744880 0.573858240 0.910988950 C15 C 0.285401570 0.616969290 0.749362410 C16 C 0.117523740 0.560432780 0.851361720 C17 C 0.039874700 0.364038420 0.856489000 C18 C 0.292536100 0.359318340 0.758720610 C19 C 0.257905850 0.428881940 0.803111380 C20 C 0.324163570 0.418439670 0.708854150 C21 C 0.392646020 0.401410300 0.611930190 C22 C 0.388738490 0.542460320 0.606806440 C23 C -0.222678480 0.553881580 0.843343250 C24 C -0.218765300 0.412831390 0.848477160 C25 C 0.483812170 0.472850970 1.115052870 C26 C 0.479895260 0.613902090 1.109929450 N1 N 0.425881920 0.659386870 1.057006390 N2 N 0.432796380 0.409962910 1.066071120 N3 N 0.352807720 0.602133630 0.653799430 N4 N 0.359708580 0.352707080 0.662856780 N5 N -0.137192260 0.611286670 0.843378870 N6 N -0.130275430 0.361865360 0.852441440 O1 O 0.415314760 0.596720360 0.564556360 O2 O 0.422492970 0.338162260 0.573954880 O3 O -0.295576900 0.609999760 0.839559760 O4 O -0.288401710 0.351437930 0.848978590 O5 O 0.528450580 0.421222760 1.158937840 O6 O 0.521262540 0.679789050 1.149548900 H1 H 0.211239250 0.718827380 0.847967090 H2 H 0.320797740 0.746242550 0.954095820 H3 H 0.333462750 0.289243160 0.970705910 H4 H 0.029193120 0.721339440 0.843483570 H5 H 0.223393830 0.280290950 0.863904100 H6 H 0.282947560 0.716594590 0.745308600 H7 H 0.041867000 0.264336370 0.860092300 H8 H 0.295598740 0.259595710 0.761906220 H9 H -0.140879590 0.704225910 0.839970180 H10 H -0.128803040 0.268844070 0.855798570 H11 H 0.362725940 0.259655980 0.665610380 H12 H 0.350666500 0.695044480 0.649795440 H13 H 0.423962610 0.752479160 1.054282040 H14 H 0.436042640 0.317093040 1.070101790 #END data_TH5_00532 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.3204 _cell_length_b 13.695 _cell_length_c 23.9798 _cell_angle_alpha 90.0 _cell_angle_beta 112.3692 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.555752990 0.018166210 0.286007810 C2 C 0.801076190 -0.214560130 0.255236220 C3 C 0.387588910 -0.025828030 0.340134190 C4 C 0.372339460 -0.063292400 0.391672460 C5 C 0.752495980 -0.096221320 0.318838930 C6 C 0.490314860 -0.094904240 0.440774920 C7 C 0.683105100 -0.182946900 0.206133390 C8 C 0.623662090 -0.089087610 0.438389710 C9 C 0.663595500 0.099148870 0.312745080 C10 C 0.599503410 -0.107440170 0.213603850 C11 C 0.774092850 -0.040339080 0.376882100 C12 C 0.637768880 -0.052019310 0.387347830 C13 C 0.762401880 0.260384160 0.322851910 C14 C 0.519580530 -0.020348490 0.338157120 C15 C 0.653583760 0.194890930 0.293202400 C16 C 0.634309620 -0.064552370 0.269647770 C17 C 0.835576270 -0.170699860 0.311862750 C18 C 0.889662900 0.131633830 0.391453290 C19 C 0.781787130 0.067479480 0.361935020 C20 C 0.880381640 0.228771550 0.371951510 C21 C 0.987741620 0.393490000 0.384671630 C22 C 0.858502110 0.428119340 0.330883750 C23 C 0.727677350 -0.303434530 0.138271330 C24 C 0.856904550 -0.338072270 0.192063580 C25 C 0.344058070 -0.140676740 0.498228130 C26 C 0.214819290 -0.106054360 0.444436260 N1 N 0.241724340 -0.070431270 0.395999880 N2 N 0.470257640 -0.131669430 0.491117680 N3 N 0.757581040 0.357645330 0.304989730 N4 N 0.986128090 0.296405750 0.400101650 N5 N 0.652719690 -0.228652590 0.150629980 N6 N 0.881252270 -0.289885810 0.245747280 O1 O 0.846676280 0.511182290 0.312761440 O2 O 1.083574250 0.447706940 0.411367010 O3 O 0.694585530 -0.339371360 0.088808410 O4 O 0.931465430 -0.402874610 0.187418370 O5 O 0.335173850 -0.173402210 0.543384870 O6 O 0.098259700 -0.109943920 0.444774510 H1 H 0.464020460 0.042746080 0.247826110 H2 H 0.295585850 -0.001551740 0.302370600 H3 H 0.714308190 -0.113758130 0.476646080 H4 H 0.508402000 -0.083515610 0.175300360 H5 H 0.865828170 -0.064923720 0.415060860 H6 H 0.562708780 0.220104990 0.255240180 H7 H 0.927127340 -0.195714670 0.349580340 H8 H 0.981447500 0.107903950 0.429507530 H9 H 0.567854250 -0.206603680 0.114749850 H10 H 0.966762810 -0.313499510 0.280786500 H11 H 1.071976540 0.274647520 0.435626730 H12 H 0.673042830 0.381540760 0.269597080 H13 H 0.155551520 -0.047901700 0.360892270 H14 H 0.554472910 -0.154785360 0.526930040 #END data_TH5_00533 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.3267 _cell_length_b 13.9976 _cell_length_c 21.6489 _cell_angle_alpha 90.0 _cell_angle_beta 66.7596 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.100016560 0.406382740 0.304844780 C2 C 0.121209210 0.707145670 0.334355820 C3 C 0.101266690 0.352704350 0.189279970 C4 C 0.138535870 0.349262630 0.119341960 C5 C 0.169495080 0.553696940 0.288783060 C6 C 0.207043930 0.389555130 0.089396370 C7 C 0.052701970 0.666853740 0.364303370 C8 C 0.238353430 0.433333960 0.129357170 C9 C 0.153859380 0.361068300 0.329274910 C10 C 0.042726800 0.569294030 0.356326170 C11 C 0.226805350 0.480953900 0.249424490 C12 C 0.201194940 0.436418930 0.198344510 C13 C 0.196222580 0.254489210 0.392708730 C14 C 0.132563640 0.396051860 0.228344330 C15 C 0.140603710 0.288080810 0.375696200 C16 C 0.100863800 0.513332410 0.318783300 C17 C 0.179816290 0.649921670 0.296399680 C18 C 0.277688190 0.368713110 0.315780650 C19 C 0.222490940 0.401435750 0.299277220 C20 C 0.264729290 0.294785540 0.362767120 C21 C 0.311603910 0.186806250 0.426745070 C22 C 0.236557110 0.142665700 0.459546620 C23 C -0.000274130 0.823136470 0.412693250 C24 C 0.074772800 0.867277210 0.379881280 C25 C 0.216397200 0.343236910 -0.024364160 C26 C 0.141346820 0.299104780 0.008439760 N1 N 0.109453690 0.306451800 0.077657500 N2 N 0.242162470 0.384505140 0.019648390 N3 N 0.185749220 0.181098670 0.439183720 N4 N 0.318456390 0.259161450 0.381184120 N5 N -0.004053810 0.726447330 0.401621620 N6 N 0.128654670 0.804496520 0.343614300 O1 O 0.223300970 0.078900380 0.500220410 O2 O 0.360872630 0.159803410 0.440082640 O3 O -0.052058690 0.870071790 0.445759000 O4 O 0.085510530 0.950989380 0.385603460 O5 O 0.250164440 0.341725470 -0.084413990 O6 O 0.112583740 0.260833850 -0.024280480 H1 H 0.046746180 0.375054150 0.328131020 H2 H 0.048262380 0.321295460 0.211959600 H3 H 0.291412520 0.464310560 0.105673870 H4 H -0.010528140 0.538811350 0.379716880 H5 H 0.280073680 0.512289190 0.226140720 H6 H 0.087766690 0.256396180 0.399166500 H7 H 0.232626960 0.681818780 0.273429320 H8 H 0.330914370 0.399417290 0.292895370 H9 H -0.053843910 0.698365730 0.423551750 H10 H 0.177807060 0.834608080 0.322287390 H11 H 0.368208720 0.287550810 0.359980530 H12 H 0.136557250 0.151297670 0.461229940 H13 H 0.060016600 0.277057860 0.098558900 H14 H 0.291672410 0.413293870 -0.002699600 #END data_TH5_00534 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 12.2597 _cell_length_b 15.083 _cell_length_c 15.8685 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.131518690 0.987981010 0.866093200 C2 C 0.227377020 0.756366420 1.006293500 C3 C -0.044484900 1.070168850 0.914156200 C4 C -0.099464220 1.115501920 0.978471690 C5 C 0.212462330 0.914248910 0.988263120 C6 C -0.048835930 1.128598050 1.056695350 C7 C 0.176752850 0.743269580 0.928069360 C8 C 0.056822960 1.096372500 1.070686070 C9 C 0.237504000 1.040912000 0.859488270 C10 C 0.143866760 0.816317650 0.879788600 C11 C 0.225217850 1.012217050 1.010863120 C12 C 0.110496540 1.051699600 1.006865240 C13 C 0.381910490 1.121834920 0.791550940 C14 C 0.059777550 1.038581380 0.928499630 C15 C 0.283776500 1.074483070 0.786691660 C16 C 0.161744230 0.901128610 0.909898480 C17 C 0.245172590 0.842525450 1.036321480 C18 C 0.385092380 1.100681010 0.943216950 C19 C 0.288226550 1.054029290 0.937852860 C20 C 0.432543210 1.134926040 0.869773140 C21 C 0.583754900 1.218959880 0.803408120 C22 C 0.528290940 1.204616360 0.717718680 C23 C 0.189779310 0.579913820 0.942985200 C24 C 0.245227820 0.594260870 1.028681430 C25 C -0.210622350 1.208475580 1.111874710 C26 C -0.266086930 1.194122980 1.026185810 N1 N -0.204629920 1.148677730 0.967334550 N2 N -0.106557490 1.174045570 1.118864910 N3 N 0.431991540 1.157067760 0.720128070 N4 N 0.530076780 1.182424200 0.871656040 N5 N 0.160680300 0.656417820 0.900671160 N6 N 0.258754690 0.681788080 1.052198180 O1 O 0.566630770 1.233079750 0.653078890 O2 O 0.668291550 1.259386240 0.810158650 O3 O 0.173070330 0.506744080 0.914983200 O4 O 0.274702270 0.533044310 1.072079970 O5 O -0.255331050 1.247156830 1.168820650 O6 O -0.357009570 1.220838590 1.011743970 H1 H 0.092153190 0.977795790 0.805268400 H2 H -0.084408310 1.060387550 0.853831630 H3 H 0.095279740 1.106863070 1.131469930 H4 H 0.104743440 0.805451790 0.819319010 H5 H 0.264584790 1.022395240 1.071688410 H6 H 0.245245780 1.064721540 0.725825940 H7 H 0.284434890 0.851936310 1.096957550 H8 H 0.424952940 1.111186170 1.003456430 H9 H 0.124226220 0.645915600 0.844300680 H10 H 0.295408000 0.690202080 1.108807550 H11 H 0.567594690 1.192417890 0.927692600 H12 H 0.396388970 1.148144690 0.663189690 H13 H -0.242252400 1.139718570 0.911181900 H14 H -0.071055790 1.184010270 1.175684750 #END data_TH5_00535 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 23.7753 _cell_length_b 22.3127 _cell_length_c 12.1236 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.849823200 0.892793850 0.806509060 C2 C 0.936792970 0.942821730 1.104060300 C3 C 0.908506110 0.887113340 0.625577950 C4 C 0.953661930 0.861069160 0.568840220 C5 C 0.911819180 0.871943240 0.962812600 C6 C 0.986861040 0.817373740 0.620451190 C7 C 0.903592710 0.986516490 1.052452790 C8 C 0.974940180 0.799678220 0.728854690 C9 C 0.816147780 0.837634130 0.841587270 C10 C 0.874368040 0.972668790 0.955373830 C11 C 0.911265450 0.811926410 0.902027720 C12 C 0.930295380 0.825614650 0.784253160 C13 C 0.734572470 0.775053120 0.864157520 C14 C 0.897035550 0.869388180 0.732548080 C15 C 0.759104870 0.828458720 0.826966080 C16 C 0.878559960 0.915717320 0.911110130 C17 C 0.940803850 0.885231270 1.058646730 C18 C 0.825535060 0.741025540 0.930251860 C19 C 0.849406320 0.793860350 0.893295420 C20 C 0.767770310 0.731359390 0.915775280 C21 C 0.685240550 0.664805370 0.941444010 C22 C 0.648873370 0.712670900 0.884902530 C23 C 0.927771480 1.061618150 1.195647080 C24 C 0.964145740 1.013753240 1.252176390 C25 C 1.046794460 0.806766840 0.454131560 C26 C 1.010428770 0.854637020 0.397596930 N1 N 0.967045500 0.877315160 0.460939140 N2 N 1.031357470 0.792672030 0.560916610 N3 N 0.677295040 0.763551640 0.851486070 N4 N 0.741604020 0.678911350 0.951481320 N5 N 0.900820330 1.043208510 1.100510910 N6 N 0.965129640 0.958564550 1.200486890 O1 O 0.598991400 0.705989890 0.870936330 O2 O 0.665658310 0.618242960 0.974565170 O3 O 0.923251790 1.111703900 1.232250380 O4 O 0.989935890 1.023963430 1.335867940 O5 O 1.086046140 0.783319340 0.408000310 O6 O 1.019386350 0.871076400 0.304368490 H1 H 0.824008190 0.926770840 0.766380540 H2 H 0.883065870 0.920898700 0.584870670 H3 H 1.000901290 0.765816090 0.768053260 H4 H 0.848784040 1.006820470 0.916072690 H5 H 0.937081230 0.777952450 0.942163000 H6 H 0.733030380 0.861994570 0.787111940 H7 H 0.966617850 0.851732270 1.099250780 H8 H 0.850858140 0.706914340 0.970314920 H9 H 0.877008610 1.075230000 1.064180900 H10 H 0.989271480 0.927479850 1.238686700 H11 H 0.765036810 0.646942730 0.988900760 H12 H 0.652780160 0.794691790 0.814367910 H13 H 0.943451810 0.908820700 0.422589710 H14 H 1.055708390 0.761064840 0.597101180 #END data_TH5_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 7.4854 _cell_length_b 20.88 _cell_length_c 21.2388 _cell_angle_alpha 90.0 _cell_angle_beta 59.7989 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.652435410 0.228845700 0.499631410 C2 C 0.315109050 0.359782550 0.677594690 C3 C 0.660649980 0.108985530 0.531733860 C4 C 0.548727940 0.053104010 0.564703960 C5 C 0.333377550 0.277214710 0.595571840 C6 C 0.332602390 0.053137410 0.598288600 C7 C 0.531232720 0.359751230 0.644009170 C8 C 0.228172860 0.109052720 0.598940200 C9 C 0.575854540 0.245434870 0.447103170 C10 C 0.648722110 0.318100770 0.585825490 C11 C 0.252447870 0.228908300 0.561787560 C12 C 0.339836160 0.163995680 0.566274680 C13 C 0.601550240 0.273764950 0.333047350 C14 C 0.556352660 0.163961860 0.532628050 C15 C 0.696668690 0.259461700 0.373764400 C16 C 0.549891670 0.277182110 0.561926630 C17 C 0.216238950 0.318164550 0.653032290 C18 C 0.264196980 0.259535760 0.440968630 C19 C 0.359337810 0.245470770 0.480748770 C20 C 0.385425650 0.273802900 0.366632390 C21 C 0.401797210 0.302998870 0.250638020 C22 C 0.638552340 0.302959570 0.213847650 C23 C 0.522519380 0.444869610 0.726974710 C24 C 0.285760000 0.444899810 0.763771290 C25 C 0.314624220 -0.061125630 0.632942720 C26 C 0.551380520 -0.061160690 0.596157070 N1 N 0.646197430 -0.003587540 0.565358100 N2 N 0.227533070 -0.003522920 0.630417300 N3 N 0.716057790 0.288231180 0.258982180 N4 N 0.297391440 0.288307050 0.324042300 N5 N 0.623060530 0.401950970 0.670224110 N6 N 0.204401600 0.402015710 0.735279560 O1 O 0.748192470 0.315000880 0.149964590 O2 O 0.314196040 0.315061680 0.217402650 O3 O 0.613288490 0.480009690 0.746560120 O4 O 0.179277170 0.480059230 0.814018590 O5 O 0.212830780 -0.108287440 0.661931840 O6 O 0.646836220 -0.108349910 0.594505210 H1 H 0.820488410 0.228821450 0.473517350 H2 H 0.827920180 0.108448850 0.505881270 H3 H 0.060834400 0.108568120 0.625087220 H4 H 0.815940830 0.318455380 0.560206190 H5 H 0.084394140 0.228936580 0.587904920 H6 H 0.864092220 0.259562780 0.347240660 H7 H 0.048850020 0.318571400 0.679407370 H8 H 0.097011730 0.259696490 0.466442380 H9 H 0.779009630 0.402476730 0.646511510 H10 H 0.048208430 0.402582720 0.760076850 H11 H 0.141492290 0.288519200 0.347538050 H12 H 0.872299920 0.288396280 0.233974440 H13 H 0.802216860 -0.004343780 0.541327750 H14 H 0.071412360 -0.004233830 0.654884730 #END data_TH5_00537 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 19.9225 _cell_length_b 19.9225 _cell_length_c 29.809 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.352147420 0.469918710 0.253922410 C2 C 0.391298330 0.479143750 0.112019680 C3 C 0.297776570 0.360636000 0.285046950 C4 C 0.302416050 0.290987660 0.290814700 C5 C 0.417014620 0.441931300 0.186837430 C6 C 0.358436750 0.256113390 0.274492000 C7 C 0.335279400 0.514019870 0.128342030 C8 C 0.409875400 0.290850580 0.252383320 C9 C 0.418114210 0.493951870 0.274608160 C10 C 0.320179780 0.512727470 0.174244970 C11 C 0.455825900 0.405376730 0.223713130 C12 C 0.404891950 0.359589950 0.246833350 C13 C 0.490238510 0.560276040 0.321760450 C14 C 0.348770620 0.394527460 0.263186380 C15 C 0.425856740 0.544270810 0.306147330 C16 C 0.360893540 0.476869060 0.203189240 C17 C 0.432279620 0.442938410 0.141582480 C18 C 0.537956750 0.474492380 0.273482030 C19 C 0.474236810 0.459016430 0.258254850 C20 C 0.546259770 0.525405450 0.305435730 C21 C 0.623223810 0.592132490 0.353278360 C22 C 0.561855150 0.630333360 0.371160190 C23 C 0.306158140 0.554022520 0.051986280 C24 C 0.367521970 0.515811510 0.034104900 C25 C 0.313267550 0.147751820 0.302194850 C26 C 0.251896480 0.185954640 0.320072570 N1 N 0.252437640 0.254407340 0.312591600 N2 N 0.360956510 0.186850660 0.280971710 N3 N 0.500837000 0.610540630 0.353524640 N4 N 0.609358860 0.542992680 0.321899810 N5 N 0.295908460 0.549370790 0.097730220 N6 N 0.404427820 0.481816110 0.066112180 O1 O 0.566968420 0.674488350 0.398684520 O2 O 0.679462210 0.604453850 0.365911020 O3 O 0.269680570 0.585776910 0.027585870 O4 O 0.382163600 0.515724330 -0.005193560 O5 O 0.319068790 0.087778360 0.306496870 O6 O 0.206563900 0.157808430 0.339265140 H1 H 0.308587530 0.497037230 0.266613600 H2 H 0.254198070 0.387156270 0.297810960 H3 H 0.453026840 0.263377060 0.239874380 H4 H 0.276695230 0.539894920 0.186535310 H5 H 0.499384940 0.378260280 0.211018670 H6 H 0.382821890 0.571570000 0.319001600 H7 H 0.475528080 0.416114200 0.128602500 H8 H 0.581655180 0.447804770 0.261061440 H9 H 0.255287090 0.574804650 0.109022330 H10 H 0.444710230 0.456874830 0.053830300 H11 H 0.650291220 0.518249120 0.310425510 H12 H 0.460860340 0.636165060 0.365623350 H13 H 0.211670940 0.278903580 0.324555910 H14 H 0.401101710 0.160979640 0.269366620 #END data_TH5_00538 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.0108 _cell_length_b 12.4141 _cell_length_c 19.1096 _cell_angle_alpha 90.0 _cell_angle_beta 103.7403 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.030481120 0.177821330 0.722686520 C2 C 0.267773220 0.105930760 0.931047720 C3 C 0.104913060 0.114218600 0.609958340 C4 C 0.138827160 0.028024850 0.571227730 C5 C 0.116729240 0.056278760 0.822869780 C6 C 0.137294600 -0.077528490 0.597067810 C7 C 0.269303270 0.211484280 0.905209640 C8 C 0.101850180 -0.096998010 0.661666420 C9 C -0.098831650 0.142748530 0.730311870 C10 C 0.193911100 0.239329690 0.837716910 C11 C 0.027645610 -0.017527660 0.770510150 C12 C 0.068522580 -0.011459760 0.699553770 C13 C -0.318627210 0.159284690 0.724640000 C14 C 0.070055480 0.094284150 0.673666210 C15 C -0.207031420 0.203728410 0.714576990 C16 C 0.118264100 0.162022360 0.796984070 C17 C 0.190847480 0.028108040 0.889422120 C18 C -0.210097250 -0.007481620 0.766291010 C19 C -0.100366780 0.037005620 0.756201230 C20 C -0.320158960 0.053734590 0.750484720 C21 C -0.546790520 0.065835120 0.745839940 C22 C -0.545111540 0.181462090 0.717530640 C23 C 0.425048030 0.267611060 1.015515680 C24 C 0.423380630 0.151977220 1.043817840 C25 C 0.208147670 -0.150763710 0.492696840 C26 C 0.209836080 -0.035133050 0.464393080 N1 N 0.174719880 0.043657590 0.506738760 N2 N 0.171753530 -0.160813370 0.556794720 N3 N -0.430282170 0.217245780 0.709617960 N4 N -0.433248110 0.012780650 0.759685730 N5 N 0.347244900 0.286279700 0.948423010 N6 N 0.344272850 0.081811140 0.998477640 O1 O -0.637962260 0.236705100 0.703314040 O2 O -0.641044110 0.024742000 0.755195830 O3 O 0.490009680 0.336878240 1.049785880 O4 O 0.486964330 0.124903270 1.101663200 O5 O 0.236764900 -0.227088370 0.460892370 O6 O 0.239872340 -0.015120370 0.409011470 H1 H 0.031673430 0.259897630 0.702595890 H2 H 0.106412070 0.195623110 0.589482610 H3 H 0.100983190 -0.179012070 0.681197990 H4 H 0.195794680 0.321267450 0.818212740 H5 H 0.026459320 -0.099601540 0.790605860 H6 H -0.206857500 0.285512440 0.694544140 H7 H 0.190354980 -0.053372760 0.909923870 H8 H -0.212294110 -0.089111930 0.786272530 H9 H 0.349344910 0.362832880 0.930481750 H10 H 0.344169460 0.005913860 1.017850570 H11 H -0.435812710 -0.063332260 0.778307970 H12 H -0.430630670 0.293580100 0.690922070 H13 H 0.176300830 0.119443940 0.487405330 H14 H 0.171107510 -0.237475370 0.574776030 #END data_TH5_00539 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 17.3978 _cell_length_b 16.4639 _cell_length_c 21.5809 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.273299240 0.433477440 0.392196140 C2 C 0.165473380 0.253253480 0.276709540 C3 C 0.218091660 0.453976000 0.503191280 C4 C 0.201675740 0.419760220 0.561150900 C5 C 0.249181280 0.293378450 0.359971720 C6 C 0.219123390 0.338029780 0.572718610 C7 C 0.148027550 0.334983030 0.265140050 C8 C 0.253002930 0.290429150 0.526338290 C9 C 0.358883540 0.414543010 0.385260140 C10 C 0.181493770 0.396161830 0.301328460 C11 C 0.305589540 0.282217140 0.413603920 C12 C 0.269009010 0.324682630 0.469264900 C13 C 0.492452980 0.441383650 0.365019750 C14 C 0.251531240 0.406561260 0.457676720 C15 C 0.416377150 0.468719790 0.369442590 C16 C 0.231702580 0.375255700 0.348382410 C17 C 0.216405690 0.232613490 0.324479090 C18 C 0.451290360 0.305173850 0.392582880 C19 C 0.376362870 0.332664090 0.396846450 C20 C 0.509900460 0.359652530 0.376583040 C21 C 0.648396520 0.383495690 0.356268310 C22 C 0.629283140 0.473028020 0.343599030 C23 C 0.060939370 0.297448900 0.178764130 C24 C 0.080045330 0.207915670 0.191441880 C25 C 0.168528620 0.347803530 0.679912820 C26 C 0.149409770 0.437334420 0.667239090 N1 N 0.167995050 0.464840020 0.608625890 N2 N 0.201792070 0.306516870 0.631034070 N3 N 0.552558640 0.493441180 0.349248080 N4 N 0.586356450 0.335114860 0.371645650 N5 N 0.097063080 0.352726010 0.217154910 N6 N 0.130863140 0.194405490 0.239562900 O1 O 0.678165370 0.521778260 0.329702670 O2 O 0.713203750 0.357659120 0.352937610 O3 O 0.017372040 0.317636600 0.138040390 O4 O 0.052388540 0.153510350 0.161285520 O5 O 0.155237780 0.316148010 0.729220450 O6 O 0.120183070 0.480268230 0.705985650 H1 H 0.259732190 0.497028260 0.383199770 H2 H 0.204358050 0.517305760 0.494713520 H3 H 0.266278010 0.227221880 0.535769240 H4 H 0.167601050 0.459244400 0.291990190 H5 H 0.319153310 0.218664570 0.422596270 H6 H 0.403485720 0.532112620 0.360398060 H7 H 0.229527700 0.169160420 0.333049650 H8 H 0.465411080 0.242028520 0.401440000 H9 H 0.083913760 0.411480130 0.208247490 H10 H 0.142906230 0.135119710 0.247368580 H11 H 0.599841820 0.276273300 0.379864600 H12 H 0.540843520 0.552639020 0.340759050 H13 H 0.155054230 0.523944730 0.600955180 H14 H 0.214058100 0.247584100 0.640073320 #END data_TH5_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 19.6599 _cell_length_b 14.245 _cell_length_c 34.7812 _cell_angle_alpha 90.0 _cell_angle_beta 140.5777 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.125324630 0.733613100 0.609613560 C2 C 0.111055310 0.985808300 0.671400850 C3 C -0.046402320 0.630318170 0.531405970 C4 C -0.154920320 0.623781290 0.474092710 C5 C 0.072285420 0.896688510 0.597401710 C6 C -0.207986100 0.701519980 0.435178300 C7 C 0.164124090 0.908071940 0.710316180 C8 C -0.152590370 0.785877430 0.453537130 C9 C 0.175290840 0.767175280 0.593735890 C10 C 0.171159830 0.824187930 0.692499240 C11 C 0.027115480 0.877486280 0.537594600 C12 C -0.045498690 0.791722050 0.510180460 C13 C 0.299096870 0.768224100 0.594804960 C14 C 0.007663540 0.713842230 0.549164720 C15 C 0.263203280 0.728820170 0.613724290 C16 C 0.125447810 0.818810780 0.636386680 C17 C 0.064966410 0.979746330 0.614626720 C18 C 0.157026050 0.884383310 0.535861130 C19 C 0.122131920 0.845056840 0.554752850 C20 C 0.246036550 0.845966480 0.555894120 C21 C 0.371160060 0.850679220 0.555169330 C22 C 0.429287690 0.765517850 0.597796210 C23 C 0.206592040 0.996303690 0.788420320 C24 C 0.148447880 1.081459360 0.745787260 C25 C -0.378065900 0.612333800 0.355981640 C26 C -0.319936370 0.527176350 0.398612900 N1 N -0.213157530 0.541277590 0.453965590 N2 N -0.315954100 0.691868040 0.378583320 N3 N 0.387281440 0.732296220 0.613602040 N4 N 0.284497890 0.882897270 0.538227710 N5 N 0.208787060 0.917247670 0.766366140 N6 N 0.105994150 1.067835880 0.690984310 O1 O 0.506215820 0.730460140 0.616022180 O2 O 0.399649790 0.886559520 0.537874020 O3 O 0.247313900 0.998798740 0.837665910 O4 O 0.140716700 1.154896010 0.759510850 O5 O -0.471471130 0.609457620 0.306295060 O6 O -0.364914520 0.453355240 0.384446450 H1 H 0.166588900 0.673167300 0.639873620 H2 H -0.006071050 0.569724480 0.561183700 H3 H -0.194418390 0.845640650 0.423068000 H4 H 0.212416250 0.764421120 0.722964020 H5 H -0.014146340 0.937936300 0.507338030 H6 H 0.304848050 0.668643490 0.643850670 H7 H 0.024067820 1.040335530 0.584843860 H8 H 0.116522500 0.944569940 0.505745680 H9 H 0.247370410 0.861702910 0.794958840 H10 H 0.067924270 1.124560810 0.663370320 H11 H 0.246999120 0.939041350 0.510133820 H12 H 0.426423830 0.676166720 0.641711820 H13 H -0.175918700 0.484547050 0.481573110 H14 H -0.355354100 0.747408440 0.349984930 #END data_TH5_00541 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 17.2425 _cell_length_b 20.8367 _cell_length_c 15.2358 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.219913580 0.438471080 0.027104360 C2 C 0.175439640 0.632359670 0.110781460 C3 C 0.357148580 0.412915090 -0.034865280 C4 C 0.437362400 0.411334910 -0.020272430 C5 C 0.230735800 0.527418940 0.131091960 C6 C 0.467623350 0.430620510 0.060949540 C7 C 0.145176340 0.613074140 0.029561610 C8 C 0.417702440 0.451508290 0.127662440 C9 C 0.189560780 0.398271970 0.103679750 C10 C 0.157898480 0.550498020 -0.000889520 C11 C 0.275917380 0.474164020 0.177423330 C12 C 0.338609590 0.452919720 0.112703760 C13 C 0.115778390 0.315640020 0.175676640 C14 C 0.308293860 0.433598020 0.031335570 C15 C 0.137851610 0.347661650 0.098756950 C16 C 0.200419480 0.508098870 0.049724350 C17 C 0.218456610 0.589089840 0.161639740 C18 C 0.198397020 0.386256330 0.261285580 C19 C 0.219873990 0.417593710 0.185049360 C20 C 0.146034620 0.334928010 0.256899280 C21 C 0.071405650 0.250652070 0.334911050 C22 C 0.038259090 0.229524410 0.245935470 C23 C 0.086746750 0.720338600 0.004833470 C24 C 0.119905520 0.741467300 0.093804170 C25 C 0.602082490 0.408593120 0.011545150 C26 C 0.568933110 0.387471340 -0.077432820 N1 N 0.489158130 0.390913730 -0.084756690 N2 N 0.547778190 0.428273550 0.072580410 N3 N 0.063865010 0.264346500 0.174389620 N4 N 0.122473730 0.301711980 0.331730510 N5 N 0.102739050 0.657700050 -0.018842120 N6 N 0.161357140 0.695057000 0.138494890 O1 O -0.006963100 0.185545800 0.239485150 O2 O 0.053808860 0.224267950 0.402584700 O3 O 0.049396000 0.756205610 -0.040833220 O4 O 0.110188530 0.794939360 0.122256480 O5 O 0.670816810 0.407933600 0.026601640 O6 O 0.610050050 0.369220740 -0.136510300 H1 H 0.196381870 0.423476220 -0.036051220 H2 H 0.334317170 0.397881500 -0.097976540 H3 H 0.441722320 0.466335970 0.190298050 H4 H 0.134218900 0.536053110 -0.063857480 H5 H 0.299446110 0.489163410 0.240578330 H6 H 0.114090120 0.332350140 0.036212750 H7 H 0.241626130 0.604501910 0.224421680 H8 H 0.221478070 0.400807640 0.324492040 H9 H 0.080516110 0.644466840 -0.077626000 H10 H 0.182848090 0.709678270 0.197011620 H11 H 0.143836380 0.315090550 0.390860490 H12 H 0.041522290 0.249873370 0.116213460 H13 H 0.468162040 0.376848620 -0.143756690 H14 H 0.570487080 0.442054610 0.130889280 #END data_TH5_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 44.905 _cell_length_b 14.0868 _cell_length_c 20.9244 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.581137100 0.179961720 0.592812940 C2 C 0.585980100 0.397175870 0.448447370 C3 C 0.549759740 0.216257670 0.694503520 C4 C 0.521905080 0.239377720 0.720366120 C5 C 0.560706410 0.270549890 0.503278420 C6 C 0.497218500 0.250909520 0.680101710 C7 C 0.610667000 0.385642600 0.488709580 C8 C 0.500360970 0.239336290 0.613932640 C9 C 0.573874040 0.090601610 0.554409160 C10 C 0.610290970 0.316017220 0.536529830 C11 C 0.535449440 0.201304600 0.518294300 C12 C 0.527933170 0.216522150 0.588806670 C13 C 0.579348900 -0.070401610 0.517951860 C14 C 0.552664230 0.204967600 0.629144010 C15 C 0.588932560 0.005015660 0.556470680 C16 C 0.585437610 0.258997140 0.543614510 C17 C 0.560890510 0.339095110 0.455960430 C18 C 0.539536290 0.028092820 0.475895180 C19 C 0.549143480 0.102154830 0.514069980 C20 C 0.554663740 -0.058868550 0.477684140 C21 C 0.559149590 -0.224288190 0.438226320 C22 C 0.586191780 -0.236921050 0.482336180 C23 C 0.637876820 0.515612970 0.434065640 C24 C 0.610831830 0.528253310 0.389963120 C25 C 0.464359240 0.286946630 0.772245410 C26 C 0.491403000 0.274321380 0.816352990 N1 N 0.517758420 0.251571960 0.785889430 N2 N 0.469937220 0.273912430 0.707892090 N3 N 0.593726200 -0.158126120 0.518199690 N4 N 0.545907990 -0.135783450 0.440193230 N5 N 0.635144680 0.444984780 0.479523100 N6 N 0.587324000 0.467320710 0.401526170 O1 O 0.599795830 -0.310714900 0.485208690 O2 O 0.550221420 -0.287562390 0.404359220 O3 O 0.659892930 0.564233220 0.429075280 O4 O 0.610314520 0.587412080 0.348235020 O5 O 0.440013950 0.306885370 0.792710780 O6 O 0.489589570 0.283751140 0.873565420 H1 H 0.600333170 0.170995660 0.624120090 H2 H 0.568728070 0.207486160 0.726092640 H3 H 0.481109460 0.248423550 0.583184130 H4 H 0.629517350 0.307674840 0.567445990 H5 H 0.516254580 0.210275820 0.486984380 H6 H 0.608066910 -0.004653460 0.587474660 H7 H 0.541896960 0.348603960 0.424538130 H8 H 0.520452830 0.036280130 0.444555160 H9 H 0.653139610 0.437491200 0.508232990 H10 H 0.569663250 0.476488500 0.372089970 H11 H 0.528117550 -0.128523960 0.410875390 H12 H 0.611589980 -0.167519360 0.547033390 H13 H 0.535382600 0.243486760 0.815569590 H14 H 0.451906550 0.282471530 0.679421320 #END data_TH5_00543 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 12.4021 _cell_length_b 33.4212 _cell_length_c 14.7588 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.809794860 0.905362240 0.983727070 C2 C 0.632904120 0.816442570 1.133565770 C3 C 0.963667340 0.942989730 1.068112040 C4 C 1.061856920 0.940586470 1.114764320 C5 C 0.788906280 0.839005750 1.051299200 C6 C 1.111211710 0.903333100 1.128361410 C7 C 0.583547380 0.853694960 1.119966520 C8 C 1.062426980 0.868444030 1.095322960 C9 C 0.836700260 0.883916550 0.895082990 C10 C 0.637482390 0.883735940 1.071673980 C11 C 0.901135310 0.836416540 1.008891770 C12 C 0.965514540 0.871086420 1.049355900 C13 C 0.846898100 0.874255600 0.733800790 C14 C 0.916071670 0.908407220 1.035732660 C15 C 0.817077800 0.897756270 0.808326600 C16 C 0.739461620 0.876325840 1.037677130 C17 C 0.736248610 0.809190140 1.098885740 C18 C 0.915826970 0.823209460 0.835533180 C19 C 0.886140770 0.846595070 0.908704130 C20 C 0.896245830 0.837001120 0.747397080 C21 C 0.909078400 0.825301490 0.581789820 C22 C 0.855016520 0.866111540 0.566895740 C23 C 0.420422700 0.832177640 1.204111890 C24 C 0.474495810 0.791369770 1.219016810 C25 C 1.263777550 0.934758110 1.210485800 C26 C 1.209706760 0.975567400 1.195596950 N1 N 1.113237140 0.974511100 1.148801820 N2 N 1.208843500 0.902346380 1.175142870 N3 N 0.828966180 0.886790040 0.644965980 N4 N 0.924556440 0.814621780 0.671304300 N5 N 0.480683970 0.859597050 1.155661920 N6 N 0.576290400 0.787433080 1.181998650 O1 O 0.836819040 0.879013410 0.492040600 O2 O 0.935937460 0.804207500 0.519343280 O3 O 0.331508980 0.839556020 1.232906010 O4 O 0.430637710 0.764751750 1.260238050 O5 O 1.348310260 0.931467020 1.250352790 O6 O 1.249185520 1.006275660 1.223067580 H1 H 0.771415310 0.934328920 0.973154320 H2 H 0.926134060 0.971976170 1.057947630 H3 H 1.101303230 0.839754350 1.106214270 H4 H 0.598557660 0.912469850 1.061528400 H5 H 0.939507540 0.807448750 1.019467570 H6 H 0.778923920 0.926551020 0.797059020 H7 H 0.773735520 0.780247790 1.109788820 H8 H 0.954072780 0.794325780 0.845315920 H9 H 0.444007740 0.886348230 1.146382240 H10 H 0.610903090 0.760382830 1.192365590 H11 H 0.960264230 0.787656090 0.680053280 H12 H 0.793390410 0.913627590 0.634078780 H13 H 1.078554340 1.001625780 1.139518800 H14 H 1.245449320 0.875658190 1.185488940 #END data_TH5_00544 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 34.0145 _cell_length_b 7.6145 _cell_length_c 20.7742 _cell_angle_alpha 90.0 _cell_angle_beta 88.0173 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.109992210 0.254286970 0.730486670 C2 C 0.050200600 0.740193980 0.693199630 C3 C 0.170427700 0.174670380 0.655892570 C4 C 0.208038470 0.221057220 0.632019110 C5 C 0.103758700 0.574019360 0.735069860 C6 C 0.225639420 0.376974630 0.652418120 C7 C 0.032598820 0.584278610 0.672802640 C8 C 0.205647560 0.486670540 0.696710260 C9 C 0.115360580 0.259880930 0.803209930 C10 C 0.050786680 0.422374460 0.683694440 C11 C 0.142566130 0.542847340 0.768239370 C12 C 0.168535980 0.439896330 0.720027330 C13 C 0.111776480 0.156534940 0.912675150 C14 C 0.150903570 0.283695290 0.699592430 C15 C 0.104783020 0.130676990 0.847277410 C16 C 0.086125680 0.417822200 0.714634660 C17 C 0.086008950 0.734375440 0.724511920 C18 C 0.139998860 0.442678090 0.888098220 C19 C 0.132992030 0.416082910 0.823646570 C20 C 0.129374810 0.312456270 0.933075190 C21 C 0.126508310 0.213219880 1.046861480 C22 C 0.107228800 0.042417420 1.024514390 C23 C -0.023436350 0.748268910 0.628701560 C24 C -0.004152230 0.919071840 0.651040660 C25 C 0.285351680 0.319731800 0.583704780 C26 C 0.266069150 0.148937190 0.561354570 N1 N 0.228992430 0.115912240 0.587898000 N2 N 0.263087740 0.417946450 0.627412500 N3 N 0.101689890 0.030565040 0.959072310 N4 N 0.135779130 0.332611350 0.998590460 N5 N -0.003023300 0.596254910 0.641847210 N6 N 0.031071850 0.898282420 0.681363900 O1 O 0.097665860 -0.072777280 1.061789000 O2 O 0.133013610 0.240308630 1.102751760 O3 O -0.054262530 0.747903590 0.601595220 O4 O -0.018909720 1.061008280 0.642538630 O5 O 0.317688700 0.364195260 0.564226540 O6 O 0.282339490 0.051114210 0.523250490 H1 H 0.096305240 0.133052030 0.714625240 H2 H 0.157066150 0.053682120 0.639792070 H3 H 0.219535420 0.607079550 0.712188790 H4 H 0.036914910 0.302445060 0.667710040 H5 H 0.156250570 0.664089610 0.784099360 H6 H 0.091143380 0.009500250 0.831989380 H7 H 0.099387050 0.855837640 0.740111200 H8 H 0.153604780 0.562903340 0.904393930 H9 H -0.016089360 0.484762580 0.626843510 H10 H 0.043429390 1.011974500 0.695814800 H11 H 0.148465370 0.444517750 1.014047210 H12 H 0.088954980 -0.082711200 0.945066740 H13 H 0.216658390 0.002916750 0.572711730 H14 H 0.276176390 0.530125730 0.641692950 #END data_TH5_00545 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 43.8757 _cell_length_b 20.8614 _cell_length_c 12.4886 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.267406570 0.539340940 0.681394240 C2 C 0.337847230 0.499389190 0.450869080 C3 C 0.277663800 0.629957300 0.820042940 C4 C 0.284110330 0.694828930 0.838300810 C5 C 0.296203200 0.562589440 0.518305020 C6 C 0.287205280 0.737046640 0.751652060 C7 C 0.334751860 0.457170280 0.537514520 C8 C 0.283857850 0.714436510 0.646655080 C9 C 0.238660570 0.543443240 0.612578640 C10 C 0.312203330 0.467887280 0.614929090 C11 C 0.273134680 0.617473390 0.521031100 C12 C 0.277497690 0.650337490 0.629354370 C13 C 0.187313220 0.519865340 0.557756820 C14 C 0.274396530 0.608043750 0.716159860 C15 C 0.211656800 0.510644050 0.628730940 C16 C 0.293102630 0.520295170 0.605108600 C17 C 0.318397090 0.552370360 0.441542180 C18 C 0.217850480 0.595116910 0.455337680 C19 C 0.241761290 0.585735440 0.525770590 C20 C 0.190408600 0.562079300 0.471103910 C21 C 0.137625400 0.539757500 0.410547400 C22 C 0.134234910 0.493512150 0.505469740 C23 C 0.377528670 0.390040390 0.472044910 C24 C 0.380921440 0.436293490 0.377132120 C25 C 0.297372010 0.828474820 0.873496080 C26 C 0.293984020 0.782225800 0.968416080 N1 N 0.287628380 0.719396440 0.941387720 N2 N 0.293624270 0.801177860 0.773537860 N3 N 0.159609330 0.488011030 0.570371900 N4 N 0.165606050 0.569784060 0.402509750 N5 N 0.354594530 0.405095160 0.543595720 N6 N 0.360588970 0.486875500 0.375746970 O1 O 0.110966620 0.464197320 0.521709680 O2 O 0.117180060 0.548978600 0.347718150 O3 O 0.393836970 0.343881970 0.482834020 O4 O 0.400058690 0.428674350 0.308854100 O5 O 0.302928890 0.884657000 0.885972900 O6 O 0.296721340 0.799874830 1.059973910 H1 H 0.265000300 0.506512320 0.748768130 H2 H 0.275311710 0.597676040 0.887680870 H3 H 0.286299030 0.747516920 0.580142900 H4 H 0.309999710 0.434915290 0.681693390 H5 H 0.275542670 0.650298920 0.453653740 H6 H 0.209024220 0.477857040 0.695557830 H7 H 0.320984320 0.584759850 0.374154970 H8 H 0.220010500 0.627685750 0.388005860 H9 H 0.352633900 0.374187780 0.605716220 H10 H 0.363100210 0.516946900 0.312732650 H11 H 0.167500400 0.600114010 0.339574800 H12 H 0.157034510 0.457366720 0.632579400 H13 H 0.285462400 0.689482790 1.004768940 H14 H 0.295924740 0.832239760 0.711777040 #END data_TH5_00546 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 23.4912 _cell_length_b 23.4912 _cell_length_c 23.3875 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.399721740 0.365023250 0.120403090 C2 C 0.331547680 0.358440570 0.291147290 C3 C 0.357875300 0.294617010 0.045454720 C4 C 0.309871470 0.275341600 0.015622040 C5 C 0.326680480 0.385385650 0.192041280 C6 C 0.256685300 0.300675570 0.025174310 C7 C 0.384734270 0.333108470 0.281596130 C8 C 0.251447080 0.345310110 0.064570420 C9 C 0.399151630 0.428633060 0.106637500 C10 C 0.408925830 0.334002260 0.226838050 C11 C 0.301289280 0.411909260 0.138082450 C12 C 0.299043100 0.364069780 0.093831860 C13 C 0.436699860 0.518956070 0.076215310 C14 C 0.352325630 0.338690780 0.084261460 C15 C 0.444362300 0.460742780 0.086777570 C16 C 0.379962570 0.360006610 0.182472400 C17 C 0.302495150 0.384695160 0.245951230 C18 C 0.337937780 0.511438740 0.105897600 C19 C 0.345869910 0.454013650 0.116208960 C20 C 0.383515220 0.544291180 0.085771190 C21 C 0.419727550 0.638576990 0.054854020 C22 C 0.477989600 0.610823850 0.044387930 C23 C 0.392246370 0.304159360 0.383308970 C24 C 0.333979330 0.331905440 0.393770970 C25 C 0.210432190 0.236550670 -0.045118020 C26 C 0.268694830 0.208795290 -0.055578740 N1 N 0.313110830 0.231066740 -0.023946620 N2 N 0.210081780 0.280141110 -0.005442080 N3 N 0.480842380 0.553251780 0.056179410 N4 N 0.377816200 0.602330090 0.074692760 N5 N 0.412119330 0.307473800 0.327795340 N6 N 0.309092240 0.356549750 0.346298410 O1 O 0.518260490 0.637697260 0.027075890 O2 O 0.411457230 0.688569290 0.046251750 O3 O 0.418575070 0.281153410 0.421139140 O4 O 0.311760960 0.332009410 0.440315520 O5 O 0.168108420 0.221124590 -0.069961380 O6 O 0.274910790 0.170241230 -0.089133000 H1 H 0.441078220 0.345324640 0.112977000 H2 H 0.398852160 0.274715390 0.037742940 H3 H 0.210079760 0.364628460 0.071649420 H4 H 0.450119570 0.314266600 0.219900600 H5 H 0.259933210 0.431607060 0.145513070 H6 H 0.485706180 0.441546310 0.079240180 H7 H 0.261346070 0.404183240 0.253802310 H8 H 0.296940240 0.531466680 0.113155710 H9 H 0.450560370 0.289004720 0.321554470 H10 H 0.270715310 0.374663410 0.353850490 H11 H 0.339658250 0.621223520 0.081388980 H12 H 0.519499120 0.535555790 0.049081210 H13 H 0.351235480 0.212346440 -0.031293210 H14 H 0.171392630 0.298013640 0.001001850 #END data_TH5_00547 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.2816 _cell_length_b 7.4939 _cell_length_c 20.4564 _cell_angle_alpha 90.0 _cell_angle_beta 87.898 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.731757720 0.171292790 0.487553350 C2 C 0.595267870 0.475331250 0.628199320 C3 C 0.734464790 0.279231190 0.366557530 C4 C 0.752234050 0.416076260 0.321803930 C5 C 0.709115490 0.428904040 0.559098370 C6 C 0.783077330 0.577570620 0.343606590 C7 C 0.564425470 0.313835650 0.606399040 C8 C 0.796181290 0.602390690 0.410185690 C9 C 0.808755390 0.147551950 0.520983380 C10 C 0.606378210 0.209518600 0.560632630 C11 C 0.788839180 0.470173360 0.527904620 C12 C 0.778475990 0.466635530 0.454023940 C13 C 0.917948230 -0.009968610 0.562316700 C14 C 0.747578430 0.304847920 0.432181670 C15 C 0.847466100 -0.011296240 0.530570890 C16 C 0.678216700 0.267118550 0.537257370 C17 C 0.668097280 0.532684320 0.604258200 C18 C 0.909180900 0.311853370 0.574205290 C19 C 0.839653450 0.309337230 0.542827820 C20 C 0.948789190 0.151522700 0.584123530 C21 C 1.062788860 -0.003282880 0.627742060 C22 C 1.029002500 -0.180190440 0.603855700 C23 C 0.445636950 0.354114310 0.676618000 C24 C 0.479420880 0.531036990 0.700495200 C25 C 0.789297800 0.699800220 0.230854610 C26 C 0.755504360 0.522894390 0.206971450 N1 N 0.740139900 0.397205140 0.255146460 N2 N 0.799886170 0.710042900 0.297380880 N3 N 0.959309040 -0.166248320 0.573220580 N4 N 1.019051060 0.146584290 0.615465930 N5 N 0.491780570 0.261976750 0.631523360 N6 N 0.551529220 0.574807210 0.673757810 O1 O 1.061392360 -0.320987970 0.611489690 O2 O 1.123332830 0.003306320 0.655265420 O3 O 0.383126720 0.300218470 0.696101700 O4 O 0.445053040 0.624550900 0.739865370 O5 O 0.805315200 0.820800060 0.193819650 O6 O 0.743359720 0.496514080 0.150039470 H1 H 0.707773860 0.045718730 0.470601840 H2 H 0.710612470 0.154726690 0.349171560 H3 H 0.820077070 0.727917550 0.426554730 H4 H 0.581977120 0.084720350 0.544073500 H5 H 0.812818230 0.595748820 0.544859610 H6 H 0.824094320 -0.137034230 0.513880210 H7 H 0.691449730 0.657911010 0.621454930 H8 H 0.933557030 0.436139580 0.591277230 H9 H 0.468756600 0.145659050 0.616240170 H10 H 0.573048110 0.691739730 0.689955960 H11 H 1.042047990 0.262158450 0.631484430 H12 H 0.937758310 -0.283913100 0.557751340 H13 H 0.717886650 0.281331540 0.238671710 H14 H 0.822187150 0.827402470 0.312392980 #END data_TH5_00548 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.3281 _cell_length_b 19.2593 _cell_length_c 20.5773 _cell_angle_alpha 90.0 _cell_angle_beta 103.722 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.299015920 1.027071890 0.325076850 C2 C 0.353538180 1.204641220 0.455524410 C3 C 0.183629430 0.936476800 0.347546180 C4 C 0.095638490 0.922878930 0.352508110 C5 C 0.261706850 1.140778530 0.363957010 C6 C 0.031820700 0.976378230 0.342185130 C7 C 0.417357360 1.151143940 0.465846290 C8 C 0.055927810 1.043531580 0.326891510 C9 C 0.283289970 1.059252120 0.255351390 C10 C 0.403025170 1.092139150 0.424847440 C11 C 0.180908040 1.126084610 0.305972470 C12 C 0.142920250 1.056499960 0.322093250 C13 C 0.302657780 1.075492240 0.143717300 C14 C 0.206852910 1.002903630 0.332433570 C15 C 0.324802870 1.040549570 0.205169400 C16 C 0.325640230 1.087183690 0.374298430 C17 C 0.275318160 1.199192920 0.404191610 C18 C 0.197109670 1.147608060 0.184514410 C19 C 0.219359200 1.112850030 0.245010190 C20 C 0.238845010 1.128994620 0.133395430 C21 C 0.255814340 1.148232830 0.017841530 C22 C 0.325720880 1.089624940 0.029149550 C23 C 0.515012170 1.214475860 0.560706260 C24 C 0.445095920 1.273078020 0.549402890 C25 C -0.085796290 0.896398830 0.362414370 C26 C -0.015884300 0.837793670 0.373728060 N1 N 0.068713400 0.856873960 0.367620610 N2 N -0.054910170 0.960509250 0.347624870 N3 N 0.342490210 1.058700570 0.091484170 N4 N 0.218877710 1.162344590 0.071490210 N5 N 0.494181880 1.158752770 0.517494240 N6 N 0.370559600 1.262386840 0.497495750 O1 O 0.363108080 1.072103250 -0.013650570 O2 O 0.234950330 1.179529320 -0.034383130 O3 O 0.583207020 1.217273160 0.604374900 O4 O 0.455036150 1.324694340 0.583659440 O5 O -0.162220690 0.886737370 0.366276540 O6 O -0.034059970 0.779307650 0.387022870 H1 H 0.348640620 0.985473660 0.333104300 H2 H 0.232518750 0.894693670 0.355627580 H3 H 0.006014390 1.084577010 0.318994340 H4 H 0.452849810 1.051019600 0.433261050 H5 H 0.131287760 1.167685940 0.297948770 H6 H 0.374290460 0.999207360 0.212645800 H7 H 0.226339760 1.240901890 0.396621370 H8 H 0.147801970 1.189100070 0.176010800 H9 H 0.540877210 1.120544730 0.525551900 H10 H 0.325078800 1.301440680 0.490648580 H11 H 0.172921900 1.201085560 0.063295280 H12 H 0.388705270 1.020175560 0.098199910 H13 H 0.114064960 0.817712100 0.375218330 H14 H -0.101731750 0.998611910 0.340305960 #END data_TH5_00549 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 39.5598 _cell_length_b 10.7347 _cell_length_c 18.5032 _cell_angle_alpha 90.0 _cell_angle_beta 55.0256 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.084287560 0.300128750 0.618514920 C2 C 0.033133000 -0.061440210 0.635328890 C3 C 0.068829700 0.396577460 0.763641950 C4 C 0.072051800 0.385892850 0.834956880 C5 C 0.082935970 0.073102700 0.630819150 C6 C 0.091540630 0.281970860 0.841716760 C7 C 0.013644950 0.042479640 0.628565920 C8 C 0.107826580 0.188623250 0.777170450 C9 C 0.129280810 0.286829370 0.539873030 C10 C 0.028993030 0.162384890 0.622906280 C11 C 0.120355620 0.107797370 0.631025270 C12 C 0.104510760 0.199905940 0.707005130 C13 C 0.192028040 0.339356370 0.400619960 C14 C 0.084987430 0.304017040 0.700232100 C15 C 0.150643010 0.364838570 0.467457700 C16 C 0.063412170 0.177210850 0.624046110 C17 C 0.067990890 -0.045568720 0.636437640 C18 C 0.189639850 0.156881280 0.480978340 C19 C 0.148804710 0.182716870 0.546643070 C20 C 0.211516260 0.235430220 0.407376170 C21 C 0.277107150 0.284717350 0.264160640 C22 C 0.255758200 0.398561460 0.256758020 C23 C -0.038597870 -0.091343730 0.632878140 C24 C -0.017251470 -0.205184680 0.640295020 C25 C 0.079107870 0.361484930 0.980918680 C26 C 0.057755660 0.475322640 0.973517070 N1 N 0.056293360 0.476488980 0.900671610 N2 N 0.094045140 0.275177380 0.913767740 N3 N 0.214967730 0.414956750 0.326256170 N4 N 0.252718820 0.213633240 0.339342520 N5 N -0.020940550 0.022336690 0.627706500 N6 N 0.016812480 -0.178970660 0.640799400 O1 O 0.273564680 0.468380320 0.194402420 O2 O 0.312701490 0.259704470 0.207980130 O3 O -0.068674530 -0.101228440 0.631691330 O4 O -0.029546770 -0.309911840 0.645298400 O5 O 0.082474410 0.348926950 1.041360340 O6 O 0.043329140 0.557600910 1.027796950 H1 H 0.069133300 0.380933640 0.613257400 H2 H 0.053684850 0.477403260 0.759027660 H3 H 0.122852550 0.108553140 0.783025020 H4 H 0.013676850 0.242210620 0.617694860 H5 H 0.135507860 0.026986400 0.636282290 H6 H 0.135845760 0.445531130 0.461586530 H7 H 0.082848500 -0.126635500 0.641689740 H8 H 0.205014400 0.076672030 0.485566840 H9 H -0.035341870 0.096489740 0.622848530 H10 H 0.030555610 -0.254904740 0.645715870 H11 H 0.267208390 0.138936900 0.343300220 H12 H 0.201309460 0.490348740 0.320451170 H13 H 0.042128430 0.552068290 0.896690200 H14 H 0.108031380 0.200673890 0.919544920 #END data_TH5_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 17.3273 _cell_length_b 11.6503 _cell_length_c 35.2399 _cell_angle_alpha 90.0 _cell_angle_beta 157.7331 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.281877920 0.519419260 0.036816660 C2 C 0.236443150 0.833868480 0.079754780 C3 C -0.056248080 0.422024650 -0.138243510 C4 C -0.238038150 0.430556800 -0.241601650 C5 C 0.224621320 0.726175550 0.016179420 C6 C -0.282987250 0.531289120 -0.282135240 C7 C 0.281399060 0.733138440 0.120291420 C8 C -0.146196630 0.623595610 -0.219353650 C9 C 0.440841750 0.547725820 0.078870180 C10 C 0.297955210 0.628369710 0.108540990 C11 C 0.198690640 0.705847270 -0.038198810 C12 C 0.032872070 0.614452400 -0.117428560 C13 C 0.744984770 0.523144480 0.180084420 C14 C 0.077904300 0.513537100 -0.076821480 C15 C 0.614098130 0.485166130 0.149315550 C16 C 0.269653580 0.625262810 0.056787150 C17 C 0.207998750 0.829940330 0.027425430 C18 C 0.524168790 0.686740140 0.068216190 C19 C 0.395816360 0.648642660 0.038266340 C20 C 0.700044860 0.623880520 0.139556730 C21 C 1.011427980 0.603250370 0.241979000 C22 C 1.060661530 0.492900590 0.286378020 C23 C 0.295733750 0.839436620 0.187740490 C24 C 0.246467060 0.949782290 0.143325640 C25 C -0.610786310 0.450481900 -0.453887790 C26 C -0.561553510 0.340136950 -0.409485560 N1 N -0.378496750 0.340890070 -0.306838000 N2 N -0.465572000 0.536022520 -0.385357810 N3 N 0.921560160 0.463327980 0.250840370 N4 N 0.834508400 0.658471400 0.172334770 N5 N 0.308485760 0.741046820 0.171770490 N6 N 0.221418100 0.936175850 0.093253410 O1 O 1.210637510 0.436432940 0.347967000 O2 O 1.120367480 0.638704750 0.266565470 O3 O 0.321314440 0.839350130 0.233304430 O4 O 0.230977410 1.041625160 0.151875520 O5 O -0.765788920 0.461108780 -0.542507980 O6 O -0.675548160 0.258835690 -0.461113820 H1 H 0.316832110 0.441094370 0.068336500 H2 H -0.022903680 0.343663500 -0.107624100 H3 H -0.182449560 0.701191130 -0.251490290 H4 H 0.332803490 0.550889220 0.140210690 H5 H 0.163738550 0.784177120 -0.069715140 H6 H 0.650286980 0.407071720 0.181154630 H7 H 0.173261180 0.908414480 -0.003657770 H8 H 0.490781870 0.764608400 0.037310390 H9 H 0.341037210 0.669020030 0.201467830 H10 H 0.189025270 1.009628600 0.064397720 H11 H 0.804067180 0.731049740 0.143735960 H12 H 0.956036760 0.390424290 0.280783420 H13 H -0.348146050 0.267604110 -0.278661310 H14 H -0.500130860 0.608214690 -0.415722040 #END data_TH5_00551 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 38.7432 _cell_length_b 7.9917 _cell_length_c 18.1761 _cell_angle_alpha 90.0 _cell_angle_beta 96.4083 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.128543310 0.814598440 0.522527370 C2 C 0.048540140 1.188306080 0.523154800 C3 C 0.128043880 0.627412150 0.405232450 C4 C 0.129750770 0.618689140 0.328726960 C5 C 0.102271140 1.084611930 0.486122260 C6 C 0.133383650 0.765406100 0.288027450 C7 C 0.044907610 1.041593750 0.563856280 C8 C 0.135312360 0.920999380 0.323790390 C9 C 0.161658780 0.911494680 0.548772400 C10 C 0.070180170 0.915802610 0.565572950 C11 C 0.135266420 1.086131230 0.447204550 C12 C 0.133605390 0.928474920 0.399315310 C13 C 0.215596660 0.970790850 0.623094530 C14 C 0.129966650 0.781492430 0.440088620 C15 C 0.186582670 0.867522480 0.605969310 C16 C 0.098631700 0.937632480 0.526895780 C17 C 0.077449500 1.209389250 0.484126940 C18 C 0.193850760 1.161116230 0.524534810 C19 C 0.165297800 1.058480610 0.508001290 C20 C 0.219228580 1.117513440 0.582398960 C21 C 0.274997670 1.185490350 0.657097080 C22 C 0.271018420 1.024765120 0.701679070 C23 C -0.010643640 1.141629790 0.603947300 C24 C -0.006665950 1.302343100 0.559354250 C25 C 0.133320600 0.604462440 0.171329840 C26 C 0.129338100 0.443740840 0.215913780 N1 N 0.127932610 0.466640320 0.290879510 N2 N 0.134969380 0.750850390 0.212038480 N3 N 0.241469640 0.932288410 0.680180310 N4 N 0.248504480 1.216515620 0.601348560 N5 N 0.015735880 1.025932830 0.601842060 N6 N 0.022774060 1.310140320 0.523003350 O1 O 0.292316870 0.982996200 0.751898480 O2 O 0.299614190 1.277606840 0.670166250 O3 O -0.035164610 1.118889200 0.638282500 O4 O -0.027875030 1.413487930 0.556530230 O5 O 0.134872010 0.602070890 0.105370190 O6 O 0.127567980 0.307447550 0.187097470 H1 H 0.125718030 0.700517910 0.554175510 H2 H 0.125231750 0.513087360 0.436226160 H3 H 0.138122870 1.033823280 0.291771450 H4 H 0.067120020 0.802706560 0.597248860 H5 H 0.138089440 1.200216960 0.415558540 H6 H 0.184019460 0.754215360 0.637814530 H7 H 0.080014650 1.323443110 0.452792610 H8 H 0.196910210 1.274969380 0.493374890 H9 H 0.012758000 0.920676780 0.631481620 H10 H 0.025041480 1.416770720 0.493853980 H11 H 0.251485630 1.322857030 0.572451520 H12 H 0.239203040 0.826733760 0.710064400 H13 H 0.125302400 0.359613710 0.319530100 H14 H 0.137590100 0.855718470 0.181908920 #END data_TH5_00552 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.1601 _cell_length_b 16.36 _cell_length_c 16.5045 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.301786210 0.282466570 0.073523370 C2 C 0.401965990 0.146785580 -0.117341140 C3 C 0.250074660 0.199776550 0.194132900 C4 C 0.262105510 0.145339020 0.258173240 C5 C 0.399519180 0.205707950 0.016157250 C6 C 0.329605230 0.115724800 0.272731290 C7 C 0.334467930 0.176401670 -0.131900860 C8 C 0.385144100 0.140515110 0.223262810 C9 C 0.354226030 0.350389360 0.091933750 C10 C 0.299416810 0.220947950 -0.071880060 C11 C 0.426709270 0.227658810 0.100465080 C12 C 0.372808130 0.194257500 0.160187180 C13 C 0.394929950 0.487874040 0.112823830 C14 C 0.305186640 0.223926540 0.145603850 C15 C 0.340651290 0.433357260 0.095012050 C16 C 0.331898450 0.235375970 0.001572150 C17 C 0.434487240 0.161684900 -0.042745570 C18 C 0.475721610 0.374100640 0.124134340 C19 C 0.421848590 0.320722290 0.106515240 C20 C 0.462430570 0.458261110 0.127376310 C21 C 0.507544010 0.598588310 0.149599440 C22 C 0.433600500 0.631028230 0.133654940 C23 C 0.333837040 0.117067040 -0.270197220 C24 C 0.407777050 0.084616810 -0.254244730 C25 C 0.288353270 0.033313260 0.389431600 C26 C 0.214408920 0.065749510 0.373479690 N1 N 0.208418850 0.119042800 0.308892450 N2 N 0.339174450 0.061674690 0.337092810 N3 N 0.384080110 0.572054430 0.116678670 N4 N 0.514839580 0.514689720 0.144865920 N5 N 0.304122700 0.160139110 -0.206970210 N6 N 0.434877680 0.102775000 -0.178768910 O1 O 0.420097950 0.703069380 0.135899400 O2 O 0.555641430 0.643602080 0.165141460 O3 O 0.304109570 0.105509660 -0.333663410 O4 O 0.439647640 0.046015740 -0.304416450 O5 O 0.300788910 -0.013661990 0.443962670 O6 O 0.165237450 0.045791580 0.414715470 H1 H 0.249300780 0.305493970 0.062201280 H2 H 0.197624610 0.222341540 0.183383130 H3 H 0.437196930 0.117227280 0.235049880 H4 H 0.247176290 0.243600130 -0.083764910 H5 H 0.479195030 0.204629320 0.111780970 H6 H 0.288585460 0.456914000 0.083842920 H7 H 0.486751210 0.138490140 -0.032091300 H8 H 0.528161830 0.351809900 0.135494390 H9 H 0.255397730 0.181139120 -0.218368900 H10 H 0.483636200 0.080996210 -0.169136330 H11 H 0.563852810 0.494216550 0.155517080 H12 H 0.335606120 0.594350740 0.106302160 H13 H 0.159387380 0.139897670 0.299118070 H14 H 0.387631320 0.039765740 0.348350750 #END data_TH5_00553 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 62.4285 _cell_length_b 23.154 _cell_length_c 8.2845 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.552598080 0.561312470 0.329856070 C2 C 0.522852310 0.567402510 0.798391120 C3 C 0.575659960 0.649685110 0.243263220 C4 C 0.593351530 0.685139390 0.275139010 C5 C 0.553273870 0.553876080 0.624256480 C6 C 0.606305350 0.674369150 0.410036350 C7 C 0.509898280 0.578170700 0.663495730 C8 C 0.601580750 0.628134590 0.513201360 C9 C 0.562881400 0.501409310 0.326512840 C10 C 0.518748020 0.576746730 0.508108830 C11 C 0.576571690 0.541379680 0.579514310 C12 C 0.584088680 0.593358430 0.480852280 C13 C 0.571063600 0.406868890 0.223123390 C14 C 0.571111700 0.604147450 0.345709250 C15 C 0.560460510 0.459926290 0.207798480 C16 C 0.540296590 0.564665110 0.489117230 C17 C 0.544670060 0.555197380 0.778046950 C18 C 0.586379540 0.438371470 0.477738590 C19 C 0.575858050 0.490618400 0.461656910 C20 C 0.584016190 0.396096690 0.358025120 C21 C 0.593058280 0.298146490 0.257759580 C22 C 0.578868660 0.309946200 0.109983380 C23 C 0.477932860 0.592604830 0.836675460 C24 C 0.492124080 0.580813800 0.984451260 C25 C 0.629832140 0.757360520 0.343634280 C26 C 0.615640710 0.769161630 0.195866590 N1 N 0.598644900 0.731603250 0.175797900 N2 N 0.623738020 0.710740770 0.437113470 N3 N 0.569171650 0.363586440 0.106990220 N4 N 0.594262120 0.342718340 0.368318570 N5 N 0.488280770 0.590127410 0.689381280 N6 N 0.513373970 0.569263010 0.950690550 O1 O 0.576435620 0.274626810 0.004369820 O2 O 0.602449710 0.253000880 0.275245270 O3 O 0.459077150 0.603257230 0.849282870 O4 O 0.485092110 0.581649800 1.120175570 O5 O 0.645199550 0.786935000 0.375138470 O6 O 0.619183380 0.808571680 0.104269160 H1 H 0.542525100 0.569686470 0.224965870 H2 H 0.565735050 0.658394110 0.138510190 H3 H 0.611710530 0.620171240 0.617302240 H4 H 0.508580190 0.585146770 0.404487770 H5 H 0.586643270 0.533005840 0.684412220 H6 H 0.550471390 0.467829970 0.102893110 H7 H 0.554557570 0.546921290 0.883274010 H8 H 0.596443610 0.429597210 0.581692310 H9 H 0.478724790 0.597990350 0.593120890 H10 H 0.522527650 0.561578090 1.049255750 H11 H 0.603670630 0.334313740 0.465045600 H12 H 0.559871000 0.370737260 0.008893160 H13 H 0.589435980 0.739923050 0.077929580 H14 H 0.633239430 0.703502020 0.534061100 #END data_TH5_00554 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.5909 _cell_length_b 13.9677 _cell_length_c 19.5736 _cell_angle_alpha 90.0 _cell_angle_beta 111.8366 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.213832580 0.250189200 0.251436470 C2 C 0.382992300 0.341027720 0.439905680 C3 C 0.106619480 0.355046760 0.213078150 C4 C 0.077145100 0.444727000 0.190093220 C5 C 0.310778310 0.352248660 0.312445490 C6 C 0.115471960 0.520852550 0.180558310 C7 C 0.344667630 0.264900640 0.449440570 C8 C 0.183313520 0.507378240 0.194000530 C9 C 0.244308980 0.229146470 0.193943120 C10 C 0.289053100 0.232420700 0.389948390 C11 C 0.284765470 0.391075780 0.233790960 C12 C 0.212005520 0.418634560 0.216673820 C13 C 0.268628410 0.138057830 0.102641710 C14 C 0.173609060 0.342370910 0.226224520 C15 C 0.237198720 0.145922140 0.153446520 C16 C 0.272383300 0.275985500 0.321997850 C17 C 0.365745250 0.384756610 0.370867970 C18 C 0.313897840 0.298245900 0.134371980 C19 C 0.282707320 0.305408070 0.184392590 C20 C 0.306959040 0.214179950 0.093110130 C21 C 0.333814080 0.123856270 -0.001452130 C22 C 0.291826500 0.040466430 0.008991250 C23 C 0.417319850 0.249757310 0.581267030 C24 C 0.459300040 0.333158520 0.570823520 C25 C 0.017837300 0.629929480 0.142890160 C26 C -0.024146990 0.546538780 0.153341010 N1 N 0.009851640 0.461355900 0.176100520 N2 N 0.084095830 0.608822070 0.157631270 N3 N 0.263083490 0.055783600 0.060433240 N4 N 0.337337810 0.203242420 0.041971270 N5 N 0.363648550 0.223528840 0.519070980 N6 N 0.437891980 0.370991390 0.500599190 O1 O 0.284672550 -0.033068310 -0.025515340 O2 O 0.361630400 0.119800830 -0.044668320 O3 O 0.430591670 0.210255160 0.639860000 O4 O 0.507541650 0.363147960 0.620717590 O5 O -0.005738950 0.708213890 0.123191060 O6 O -0.082700340 0.555349910 0.142356190 H1 H 0.184032200 0.190995110 0.258851950 H2 H 0.076505790 0.296587540 0.220290620 H3 H 0.212538210 0.566779280 0.186454520 H4 H 0.259717000 0.173440530 0.397917310 H5 H 0.314569370 0.450268880 0.226381020 H6 H 0.207638400 0.086575530 0.160404750 H7 H 0.395747670 0.443633380 0.364073500 H8 H 0.343682600 0.356752750 0.126574160 H9 H 0.336452730 0.168478050 0.526798960 H10 H 0.466043980 0.425893810 0.494556840 H11 H 0.365175990 0.257610270 0.034480350 H12 H 0.235568750 0.000206340 0.066715310 H13 H -0.018462610 0.407065290 0.182757360 H14 H 0.111133010 0.664474360 0.150508650 #END data_TH5_00555 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 10.9032 _cell_length_b 24.0689 _cell_length_c 12.2128 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.799400970 0.317040490 0.245078660 C2 C 0.616524080 0.438785770 0.044970980 C3 C 0.808891290 0.335464910 0.454907410 C4 C 0.744459460 0.344089310 0.552714910 C5 C 0.616169580 0.362034050 0.171117060 C6 C 0.615890320 0.344130490 0.552616550 C7 C 0.745091940 0.438743750 0.045065600 C8 C 0.551618830 0.335549060 0.454710290 C9 C 0.744782240 0.262150130 0.205252280 C10 C 0.809325780 0.400022930 0.108722540 C11 C 0.561455750 0.317117160 0.244895330 C12 C 0.615933190 0.327071630 0.358546280 C13 C 0.744587260 0.168352710 0.137262730 C14 C 0.744734730 0.327029260 0.358645260 C15 C 0.808977540 0.215628230 0.171597310 C16 C 0.744969850 0.361992690 0.171214120 C17 C 0.552049640 0.400106360 0.108531150 C18 C 0.551708120 0.215711870 0.171388300 C19 C 0.615980410 0.262191760 0.205149620 C20 C 0.616018770 0.168394790 0.137156740 C21 C 0.609800560 0.071711740 0.067082950 C22 C 0.750641860 0.071666360 0.067195330 C23 C 0.751474670 0.517848370 -0.084978580 C24 C 0.610631620 0.517897780 -0.085074460 C25 C 0.609589740 0.361734300 0.752649170 C26 C 0.750432420 0.361693590 0.752755210 N1 N 0.804621520 0.352798320 0.651980170 N2 N 0.555565900 0.352879160 0.651789970 N3 N 0.804790870 0.120377780 0.102552070 N4 N 0.555734170 0.120460160 0.102342840 N5 N 0.805456130 0.477965430 -0.019384610 N6 N 0.556403360 0.478043740 -0.019575550 O1 O 0.809275710 0.031724800 0.038304600 O2 O 0.551098820 0.031804800 0.038117280 O3 O 0.810246230 0.550487400 -0.138647910 O4 O 0.552063020 0.550582230 -0.138812820 O5 O 0.550851330 0.369035010 0.835197750 O6 O 0.809035380 0.368966070 0.835390190 H1 H 0.899372680 0.317008960 0.245152270 H2 H 0.908416600 0.335509780 0.455877410 H3 H 0.452092040 0.335660680 0.455528000 H4 H 0.908852940 0.400345260 0.108217530 H5 H 0.461484060 0.317151850 0.244815410 H6 H 0.908503410 0.215163870 0.171366320 H7 H 0.452524600 0.400491030 0.107872640 H8 H 0.452181530 0.215313080 0.170991730 H9 H 0.898301250 0.478441270 -0.020154830 H10 H 0.463561400 0.478582640 -0.020475110 H11 H 0.462889930 0.119867750 0.101820640 H12 H 0.897633960 0.119727220 0.102170170 H13 H 0.897464190 0.352890120 0.653334710 H14 H 0.462721140 0.353024090 0.653006110 #END data_TH5_00556 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 15.862 _cell_length_b 12.2635 _cell_length_c 11.4562 _cell_angle_alpha 90.0 _cell_angle_beta 131.3213 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.767882770 0.570794200 0.111099410 C2 C 0.761000850 0.392040820 -0.218545790 C3 C 0.920112840 0.721532980 0.273090290 C4 C 0.965767550 0.819402160 0.273227530 C5 C 0.722747230 0.551135870 -0.137329280 C6 C 0.918423040 0.870888550 0.132418380 C7 C 0.808341470 0.340552580 -0.077740810 C8 C 0.825376760 0.824557960 -0.008674940 C9 C 0.644906930 0.602024040 0.016953800 C10 C 0.812773360 0.394979160 0.033756530 C11 C 0.680261350 0.666079620 -0.149499470 C12 C 0.780847600 0.727944420 -0.007753040 C13 C 0.469101970 0.618065760 -0.041918610 C14 C 0.828276310 0.676366140 0.133310820 C15 C 0.581425770 0.584232820 0.058181520 C16 C 0.770175850 0.499555800 0.003731920 C17 C 0.718038200 0.498010760 -0.248008740 C18 C 0.486683170 0.687247410 -0.223588950 C19 C 0.597474890 0.653600020 -0.124113070 C20 C 0.421754550 0.669545100 -0.182732380 C21 C 0.238329430 0.688501070 -0.249997670 C22 C 0.290195380 0.632104130 -0.095744780 C23 C 0.849965770 0.174140620 -0.154881990 C24 C 0.798114640 0.230548480 -0.309124610 C25 C 1.057951440 1.020719420 0.270049690 C26 C 1.109820990 0.964313310 0.424300090 N1 N 1.058275790 0.868376690 0.410805060 N2 N 0.966564880 0.968112190 0.138039300 N3 N 0.401427070 0.602121790 -0.005971000 N4 N 0.309706930 0.701841290 -0.278751360 N5 N 0.850060520 0.235110060 -0.053352980 N6 N 0.758346570 0.334845740 -0.326116440 O1 O 0.236991420 0.615420420 -0.056493890 O2 O 0.141921970 0.718819330 -0.339242680 O3 O 0.887806500 0.082939340 -0.125265930 O4 O 0.792769260 0.186347630 -0.408004040 O5 O 1.094910140 1.105052810 0.265396560 O6 O 1.190001300 1.001646810 0.548158050 H1 H 0.804695560 0.530757180 0.220586590 H2 H 0.957393260 0.682337050 0.382736220 H3 H 0.789362270 0.865071560 -0.117030910 H4 H 0.849599920 0.354390070 0.142382950 H5 H 0.643449460 0.706109230 -0.258990800 H6 H 0.617268750 0.544455730 0.166916470 H7 H 0.681562690 0.537133590 -0.357385650 H8 H 0.449221650 0.727170200 -0.332865850 H9 H 0.884495100 0.196874270 0.047786260 H10 H 0.724416020 0.370977130 -0.428332540 H11 H 0.274352080 0.739127130 -0.380823750 H12 H 0.434450950 0.565045430 0.095320580 H13 H 1.093386970 0.832135920 0.513414810 H14 H 0.933291120 1.006238930 0.037285760 #END data_TH5_00557 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.932 _cell_length_b 13.353 _cell_length_c 13.9759 _cell_angle_alpha 90.0 _cell_angle_beta 96.1833 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.787784250 0.132863590 0.971490100 C2 C 0.902970410 0.350767420 0.793490690 C3 C 0.635241080 0.177594260 1.035186520 C4 C 0.544223230 0.202736270 1.013378440 C5 C 0.796906290 0.220493080 0.819204840 C6 C 0.507111540 0.210696670 0.917189970 C7 C 0.940084440 0.342805360 0.889677140 C8 C 0.560979430 0.193526460 0.842709290 C9 C 0.794083390 0.035431370 0.915185620 C10 C 0.905195800 0.273129690 0.950833300 C11 C 0.719102020 0.147596780 0.793472080 C12 C 0.650747380 0.168751350 0.864873050 C13 C 0.831739970 -0.136775620 0.888654210 C14 C 0.687925670 0.160774580 0.961235410 C15 C 0.831308190 -0.053923010 0.950132760 C16 C 0.834085810 0.212518120 0.915565820 C17 C 0.830928670 0.289061150 0.758354740 C18 C 0.757056320 -0.037992590 0.757654630 C19 C 0.756907700 0.043406610 0.818822020 C20 C 0.794634340 -0.128814110 0.792464310 C21 C 0.831703170 -0.305949160 0.760617880 C22 C 0.872353730 -0.314669580 0.865988890 C23 C 1.051164010 0.476702180 0.867667440 C24 C 1.010501110 0.485430930 0.762299800 C25 C 0.357255990 0.254352080 0.966436470 C26 C 0.397912380 0.245639580 1.071807300 N1 N 0.488162000 0.220467020 1.085152700 N2 N 0.416271590 0.235889290 0.898822960 N3 N 0.868396130 -0.228553000 0.920206270 N4 N 0.796519950 -0.213129010 0.733870880 N5 N 1.011684910 0.405684560 0.921555500 N6 N 0.939795510 0.421102090 0.735227470 O1 O 0.905328180 -0.391600950 0.898625830 O2 O 0.830796940 -0.375620070 0.705474270 O3 O 1.113244620 0.528502010 0.900572720 O4 O 1.038696800 0.544511150 0.707423650 O5 O 0.279180130 0.275878370 0.944772540 O6 O 0.353711160 0.259917210 1.137931810 H1 H 0.816643480 0.126674530 1.046282820 H2 H 0.663307450 0.171622020 1.109886930 H3 H 0.531589520 0.199883990 0.768489950 H4 H 0.934412720 0.267568820 1.025174500 H5 H 0.690247990 0.153791120 0.718678010 H6 H 0.860205600 -0.060878910 1.024472630 H7 H 0.802689590 0.295822040 0.683775400 H8 H 0.728507170 -0.032621610 0.683070920 H9 H 1.039190540 0.400793720 0.990843370 H10 H 0.913693210 0.427715290 0.665597970 H11 H 0.769970610 -0.208522850 0.664234790 H12 H 0.895447270 -0.235441430 0.989491050 H13 H 0.514012560 0.215011660 1.154959560 H14 H 0.388519500 0.241919650 0.829708900 #END data_TH5_00558 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 17.7828 _cell_length_b 15.1238 _cell_length_c 24.0696 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.691877010 0.058776420 0.939868170 C2 C 0.847813960 0.048301670 1.076530200 C3 C 0.738515730 0.130092710 0.847685440 C4 C 0.790357810 0.128558380 0.803854450 C5 C 0.800009260 -0.003569160 0.988908370 C6 C 0.846526150 0.063571940 0.802281990 C7 C 0.791644800 0.113285720 1.078104100 C8 C 0.850912530 0.000053790 0.844539620 C9 C 0.660161960 -0.035113200 0.937894900 C10 C 0.739400620 0.119689410 1.034710000 C11 C 0.795828970 -0.061494950 0.936958730 C12 C 0.799521890 0.002052500 0.887647100 C13 C 0.565303130 -0.148445470 0.935675350 C14 C 0.743251080 0.067155320 0.889221800 C15 C 0.585047480 -0.058801630 0.937579650 C16 C 0.743739610 0.061533660 0.990484330 C17 C 0.851799320 -0.010350840 1.031561170 C18 C 0.697440560 -0.188842220 0.934439310 C19 C 0.716431620 -0.100217770 0.936321670 C20 C 0.621470740 -0.213432360 0.934106810 C21 C 0.526322620 -0.333292000 0.931738990 C22 C 0.464793440 -0.262101740 0.933459280 C23 C 0.838282110 0.169782230 1.168503150 C24 C 0.899818360 0.098599010 1.166776530 C25 C 0.897725390 0.123839840 0.714222350 C26 C 0.836198730 0.195034240 0.715947350 N1 N 0.788102350 0.190438160 0.760949790 N2 N 0.896908940 0.064551950 0.757903940 N3 N 0.490460660 -0.175906870 0.935276170 N4 N 0.599265980 -0.301796310 0.932239840 N5 N 0.789793470 0.170225490 1.123639350 N6 N 0.898596450 0.044337920 1.120592960 O1 O 0.398767550 -0.280659540 0.933231500 O2 O 0.511557230 -0.411157880 0.930068060 O3 O 0.833006770 0.221474780 1.206521600 O4 O 0.945816140 0.090993770 1.203352930 O5 O 0.943402530 0.120363840 0.677182010 O6 O 0.830620450 0.250878520 0.680347170 H1 H 0.648202080 0.109307880 0.941092400 H2 H 0.695250610 0.180680210 0.848508830 H3 H 0.894610530 -0.049968250 0.842929610 H4 H 0.696141430 0.170235090 1.036331150 H5 H 0.839505680 -0.112024530 0.935738610 H6 H 0.541130610 -0.009016070 0.938783680 H7 H 0.895499110 -0.060419640 1.030747860 H8 H 0.740483710 -0.239670600 0.933215750 H9 H 0.749546220 0.217493070 1.125356910 H10 H 0.939476080 -0.002245090 1.120034760 H11 H 0.639197300 -0.349476380 0.931089690 H12 H 0.449271160 -0.129728610 0.936398410 H13 H 0.747860470 0.237782420 0.761523930 H14 H 0.937783730 0.018033030 0.756202960 #END data_TH5_00559 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.0748 _cell_length_b 8.9327 _cell_length_c 25.2992 _cell_angle_alpha 90.0 _cell_angle_beta 108.4249 _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 0.315431650 1.110109410 0.691260140 C2 C 0.369446890 1.399370950 0.834107610 C3 C 0.244478640 1.214882860 0.603812930 C4 C 0.230224540 1.324661130 0.562170340 C5 C 0.367030600 1.319257670 0.742549620 C6 C 0.265404270 1.438367380 0.560558850 C7 C 0.334268960 1.285662920 0.835720410 C8 C 0.314874120 1.442416860 0.600589160 C9 C 0.365923360 1.050049620 0.684403300 C10 C 0.315425270 1.188302040 0.790361170 C11 C 0.380539560 1.320547890 0.688278500 C12 C 0.328623770 1.333633300 0.641545480 C13 C 0.426707640 0.865095840 0.673869130 C14 C 0.293380820 1.219719780 0.643159200 C15 C 0.378465350 0.901497690 0.679985530 C16 C 0.331788110 1.205346260 0.744164640 C17 C 0.385820410 1.415840310 0.787134420 C18 C 0.448863630 1.129023510 0.676767000 C19 C 0.401167760 1.163960690 0.682790940 C20 C 0.461888990 0.978800030 0.672261520 C21 C 0.526187130 0.793479310 0.661321500 C22 C 0.487648230 0.668920940 0.663084580 C23 C 0.335122180 1.362899760 0.930177700 C24 C 0.373655050 1.487472940 0.928408840 C25 C 0.201944760 1.551886060 0.477011850 C26 C 0.163405240 1.427331900 0.478779910 N1 N 0.181432470 1.324991940 0.521523000 N2 N 0.249579730 1.545258080 0.518401640 N3 N 0.441283060 0.717204370 0.669237320 N4 N 0.509435400 0.937466640 0.666125320 N5 N 0.319037170 1.273396340 0.883286340 N6 N 0.387184980 1.493655420 0.880164240 O1 O 0.497452570 0.538271490 0.659335740 O2 O 0.568094460 0.766601990 0.656093900 O3 O 0.320121440 1.345128560 0.969888150 O4 O 0.390752110 1.573498470 0.966642570 O5 O 0.191097140 1.648428390 0.441818810 O6 O 0.120446950 1.420112270 0.445063320 H1 H 0.288077510 1.021694360 0.692514720 H2 H 0.216955600 1.127342020 0.604686570 H3 H 0.341815370 1.530922330 0.598969190 H4 H 0.288203460 1.100652020 0.792030710 H5 H 0.407894120 1.408965780 0.687028210 H6 H 0.351510780 0.812626110 0.681181520 H7 H 0.413065230 1.504228720 0.786308960 H8 H 0.476377810 1.216191370 0.675474940 H9 H 0.293651940 1.191810090 0.885057840 H10 H 0.412603120 1.576301430 0.879604100 H11 H 0.535242770 1.018349880 0.664891830 H12 H 0.416281660 0.633867720 0.670332660 H13 H 0.155606370 1.243589230 0.522154940 H14 H 0.274564100 1.628067640 0.516701680 #END data_TH5_00560 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 15.3422 _cell_length_b 18.2972 _cell_length_c 10.2568 _cell_angle_alpha 72.4666 _cell_angle_beta 96.2846 _cell_angle_gamma 46.9268 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.994593740 0.193795210 0.205579560 C2 C 0.833230860 0.499085370 -0.177670540 C3 C 1.243474840 0.035173200 0.405680680 C4 C 1.340982390 0.007241350 0.512775800 C5 C 0.903819610 0.383880600 0.087246790 C6 C 1.306301060 0.093212900 0.538518950 C7 C 0.867906980 0.413117250 -0.203416190 C8 C 1.174077220 0.207206700 0.457190700 C9 C 0.887843660 0.245205050 0.262157590 C10 C 0.920876570 0.311955500 -0.082733570 C11 C 0.930407390 0.352905380 0.253220720 C12 C 1.078469750 0.234024980 0.351697210 C13 C 0.730572450 0.270787040 0.340135820 C14 C 1.113213240 0.147897400 0.325909810 C15 C 0.827219850 0.214895030 0.287946080 C16 C 0.938561570 0.297755590 0.061455870 C17 C 0.851483600 0.483986970 -0.031215290 C18 C 0.757809560 0.386935280 0.339443150 C19 C 0.853095400 0.331335380 0.287942160 C20 C 0.695883720 0.356764100 0.365868960 C21 C 0.532162480 0.387147180 0.447467430 C22 C 0.570159030 0.292965950 0.419272590 C23 C 0.796740140 0.527857210 -0.477702140 C24 C 0.758764770 0.622028350 -0.449495290 C25 C 1.539466150 -0.047740250 0.732307600 C26 C 1.577460250 -0.141916380 0.704097840 N1 N 1.473702660 -0.104991330 0.596227410 N2 N 1.406521610 0.061547100 0.646094000 N3 N 0.666435890 0.243539650 0.367933710 N4 N 0.599235050 0.410093480 0.417776950 N5 N 0.848049730 0.431776060 -0.350912660 N6 N 0.780866420 0.598312440 -0.301043340 O1 O 0.519061660 0.264589680 0.440708350 O2 O 0.449427670 0.437218900 0.492418290 O3 O 0.782474630 0.537707600 -0.602205050 O4 O 0.712876580 0.710328270 -0.550493240 O5 O 1.620607480 -0.068396900 0.823537900 O6 O 1.690258780 -0.241031740 0.771814110 H1 H 1.021558230 0.126948460 0.185558440 H2 H 1.271369420 -0.032026530 0.386616330 H3 H 1.148280470 0.273109850 0.477977270 H4 H 0.947398760 0.245935740 -0.103882860 H5 H 0.903438770 0.419757710 0.273229730 H6 H 0.853348840 0.148456700 0.268384630 H7 H 0.824309190 0.551069870 -0.012507760 H8 H 0.730231510 0.453609710 0.359719920 H9 H 0.872617650 0.370460590 -0.371258850 H10 H 0.755362660 0.661153550 -0.284201530 H11 H 0.573147430 0.472345480 0.436883710 H12 H 0.690436370 0.181628030 0.349856510 H13 H 1.500261360 -0.168002410 0.578858990 H14 H 1.382989850 0.122696920 0.665919830 #END data_TH5_00561 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.164 _cell_length_b 15.153 _cell_length_c 18.398 _cell_angle_alpha 90.0 _cell_angle_beta 83.9622 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.223238550 1.175864350 0.276871880 C2 C 0.274274800 1.426689140 0.365787470 C3 C 0.115771860 1.168468000 0.210157820 C4 C 0.081203640 1.199079800 0.152942030 C5 C 0.268218240 1.325697960 0.265828920 C6 C 0.110253810 1.262657710 0.104194340 C7 C 0.245227140 1.363111290 0.414535590 C8 C 0.173901510 1.295692200 0.112612830 C9 C 0.289024050 1.145117220 0.235805570 C10 C 0.227618540 1.280336530 0.388555690 C11 C 0.277002500 1.293529810 0.186654460 C12 C 0.207669580 1.265120250 0.169235010 C13 C 0.380377400 1.046553230 0.200966270 C14 C 0.178567430 1.201426080 0.218069910 C15 C 0.319785770 1.064459920 0.242909170 C16 C 0.239116570 1.262005800 0.314664750 C17 C 0.285746960 1.407561080 0.291006580 C18 C 0.377920360 1.191683400 0.145369690 C19 C 0.318128360 1.208811100 0.186971530 C20 C 0.409430230 1.110132710 0.152222410 C21 C 0.504949520 1.011508450 0.114023850 C22 C 0.473124580 0.941861080 0.167422590 C23 C 0.250124310 1.464229020 0.519855210 C24 C 0.281939680 1.533879970 0.466451950 C25 C 0.011244430 1.263234160 0.034793780 C26 C -0.020581070 1.193592120 0.088198610 N1 N 0.017796400 1.168067420 0.142513320 N2 N 0.074069630 1.291227510 0.048083090 N3 N 0.413456100 0.966339940 0.206016750 N4 N 0.469737040 1.089504470 0.111594610 N5 N 0.234725960 1.384984640 0.488460750 N6 N 0.291000520 1.508140570 0.394030250 O1 O 0.498738890 0.870873540 0.174855810 O2 O 0.557071110 0.998538800 0.076960890 O3 O 0.239473430 1.478216910 0.584629210 O4 O 0.297787480 1.605899560 0.486732790 O5 O -0.016960760 1.291248310 -0.015136300 O6 O -0.075304100 1.163591490 0.082766590 H1 H 0.200650920 1.126428850 0.314778140 H2 H 0.092836590 1.119238850 0.247592690 H3 H 0.195940090 1.344898470 0.074577980 H4 H 0.205158280 1.231586750 0.426752240 H5 H 0.299590880 1.342969590 0.148752740 H6 H 0.297716100 1.014788360 0.280482140 H7 H 0.308263960 1.457241900 0.253730970 H8 H 0.400831300 1.240447590 0.107477250 H9 H 0.213792630 1.339739940 0.524325080 H10 H 0.312015160 1.554721450 0.359487670 H11 H 0.491320920 1.134761920 0.076161700 H12 H 0.393083880 0.919776020 0.240989770 H13 H -0.003831390 1.122149810 0.177290780 H14 H 0.094400380 1.337125450 0.012450560 #END data_TH5_00562 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 16.453 _cell_length_b 14.0547 _cell_length_c 14.0862 _cell_angle_alpha 68.9157 _cell_angle_beta 138.2214 _cell_angle_gamma 87.4812 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.841301250 0.812071400 0.963157170 C2 C 1.249485110 0.504864090 1.384573890 C3 C 0.622952190 0.783448830 0.780000410 C4 C 0.553741470 0.728014760 0.778847520 C5 C 1.046810830 0.627940890 1.260345930 C6 C 0.614639320 0.649464220 0.936185400 C7 C 1.188591260 0.583415310 1.227240500 C8 C 0.744813220 0.626262920 1.094841040 C9 C 0.864244390 0.869514720 1.049921550 C10 C 1.055886410 0.684827220 1.085774660 C11 C 0.954007780 0.666695790 1.254346400 C12 C 0.812406580 0.681351370 1.094794580 C13 C 0.859364870 1.024529570 1.084218190 C14 C 0.751397230 0.760045720 0.937171660 C15 C 0.831370090 0.985645100 0.988244430 C16 C 0.985805060 0.706632820 1.102726430 C17 C 1.177742310 0.527640150 1.400614810 C18 C 0.953242290 0.828462110 1.303091210 C19 C 0.925257280 0.790821480 1.207547720 C20 C 0.920271500 0.945978120 1.241561900 C21 C 0.918077180 1.102088570 1.284266740 C22 C 0.851361250 1.188137230 1.111906730 C23 C 1.394669040 0.460239410 1.347943280 C24 C 1.461371190 0.374182720 1.520292570 C25 C 0.413770240 0.612744030 0.780360270 C26 C 0.347064520 0.698786020 0.608005020 N1 N 0.424131360 0.748471010 0.624108830 N2 N 0.542099150 0.596306370 0.928893330 N3 N 0.828302490 1.140626490 1.027952720 N4 N 0.946292910 0.988459060 1.332754880 N5 N 1.263708130 0.557259060 1.217106300 N6 N 1.381673260 0.405100300 1.521887310 O1 O 0.821469850 1.289989380 1.054646800 O2 O 0.943744070 1.132257950 1.370584360 O3 O 1.453183360 0.443686020 1.329097220 O4 O 1.575448600 0.285925980 1.645027350 O5 O 0.357435190 0.563261770 0.784723330 O6 O 0.235161340 0.720979310 0.468775410 H1 H 0.793952360 0.873149320 0.840818230 H2 H 0.574898650 0.844111020 0.657474010 H3 H 0.791044930 0.565307410 1.215907560 H4 H 1.009679560 0.745065260 0.964551690 H5 H 1.001366210 0.605612830 1.376691390 H6 H 0.784198930 1.047166570 0.866600260 H7 H 1.225818340 0.466267710 1.522984810 H8 H 1.000370060 0.768367870 1.425051260 H9 H 1.221078690 0.613171720 1.104315880 H10 H 1.426985160 0.347559540 1.636323670 H11 H 0.990236600 0.932763970 1.446600100 H12 H 0.784296890 1.198376720 0.914562850 H13 H 0.378854920 0.804969130 0.509444410 H14 H 0.584765750 0.539367300 1.041461310 #END data_TH5_00563 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 21.7629 _cell_length_b 10.5568 _cell_length_c 28.8294 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.921486680 0.375704210 0.399075720 C2 C 1.054044690 0.126693620 0.462108390 C3 C 0.961242380 0.590701860 0.366643230 C4 C 1.000398410 0.653698160 0.335715070 C5 C 1.005063510 0.221134620 0.395786750 C6 C 1.038874330 0.584093980 0.306200400 C7 C 1.015567950 0.196293160 0.491623110 C8 C 1.038235840 0.451421240 0.307584070 C9 C 0.886030090 0.287882440 0.366505350 C10 C 0.971594310 0.278785650 0.472968430 C11 C 0.992694990 0.246885450 0.344452910 C12 C 0.999450820 0.390006150 0.338215490 C13 C 0.797593340 0.188240060 0.332246180 C14 C 0.960904460 0.459736150 0.367782830 C15 C 0.822946570 0.273291980 0.364279400 C16 C 0.966518150 0.290862430 0.425354730 C17 C 1.048588990 0.139508320 0.413906840 C18 C 0.899937160 0.134001290 0.305223190 C19 C 0.924575450 0.218148450 0.336938330 C20 C 0.836068860 0.118629180 0.302733740 C21 C 0.746712020 0.012674750 0.266035750 C22 C 0.704563860 0.088927140 0.298366530 C23 C 1.064246990 0.102180910 0.561367740 C24 C 1.106401220 0.025944990 0.529035170 C25 C 1.081397980 0.780769070 0.271774220 C26 C 1.039252580 0.857017760 0.304109070 N1 N 1.002548880 0.785510960 0.333166760 N2 N 1.077082840 0.650679090 0.275993390 N3 N 0.734332470 0.169946790 0.328573080 N4 N 0.808865620 0.035096450 0.271404270 N5 N 1.022599940 0.180588450 0.539347500 N6 N 1.097130800 0.045756500 0.482173630 O1 O 0.649351330 0.078306940 0.297263530 O2 O 0.726613030 -0.061454760 0.237992240 O3 O 1.067540430 0.093694270 0.603052900 O4 O 1.144819500 -0.046043820 0.543783120 O5 O 1.115767440 0.831588250 0.244680440 O6 O 1.038513670 0.971362760 0.303958010 H1 H 0.891568940 0.429823830 0.422026340 H2 H 0.931638160 0.645475800 0.389342160 H3 H 1.068202990 0.398434350 0.284589640 H4 H 0.942036240 0.332231440 0.496121630 H5 H 1.022614600 0.192760870 0.321505250 H6 H 0.792754970 0.326720040 0.386967720 H7 H 1.078598410 0.085190470 0.391364620 H8 H 0.929314350 0.079655040 0.282220240 H9 H 0.995136900 0.230219160 0.561099760 H10 H 1.125241630 -0.005125580 0.461298290 H11 H 0.836063420 -0.015827550 0.249863810 H12 H 0.705961910 0.219548110 0.349660550 H13 H 0.975032600 0.837060590 0.354272800 H14 H 1.105130940 0.601703380 0.254468500 #END data_TH5_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 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 17.218 _cell_length_b 16.6348 _cell_length_c 19.7113 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.809664260 0.272915420 0.456824320 C2 C 0.976298980 0.460901060 0.420090420 C3 C 0.755551210 0.196144910 0.351926610 C4 C 0.771318240 0.148105020 0.295180500 C5 C 0.940089860 0.321746920 0.430118300 C6 C 0.847878650 0.125240560 0.280587140 C7 C 0.899740150 0.483766140 0.434685970 C8 C 0.908752150 0.150394090 0.322723320 C9 C 0.847113330 0.224270280 0.513908420 C10 C 0.843125760 0.425055330 0.447052800 C11 C 0.951356340 0.230600830 0.429816290 C12 C 0.892675670 0.197801210 0.378623810 C13 C 0.855648460 0.157741860 0.622003340 C14 C 0.815976660 0.220705620 0.393244300 C15 C 0.813059510 0.202720300 0.574794310 C16 C 0.863392150 0.344653060 0.444738620 C17 C 0.996327470 0.379300420 0.417847240 C18 C 0.966261440 0.156975050 0.545596920 C19 C 0.923813320 0.201366770 0.499290100 C20 C 0.932210370 0.134882010 0.607412590 C21 C 0.944588180 0.065229150 0.718146420 C22 C 0.860718810 0.090273630 0.734130970 C23 C 0.933484700 0.628274880 0.425047400 C24 C 1.017351520 0.603226630 0.409052150 C25 C 0.805431350 0.049355540 0.178810500 C26 C 0.721563050 0.074408110 0.194794010 N1 N 0.712577780 0.121718300 0.251884310 N2 N 0.860885540 0.077427740 0.223613980 N3 N 0.824101780 0.134450300 0.684111810 N4 N 0.972414840 0.090170030 0.655848290 N5 N 0.882415380 0.565615110 0.436390720 N6 N 1.030721430 0.521322750 0.408123150 O1 O 0.829386260 0.072398180 0.786802740 O2 O 0.983122900 0.026477000 0.757496000 O3 O 0.913993480 0.697928060 0.427451230 O4 O 1.067729780 0.652010830 0.398121650 O5 O 0.821334920 0.008055040 0.130404040 O6 O 0.667593710 0.053986700 0.159700070 H1 H 0.750133780 0.290696010 0.468172530 H2 H 0.696079220 0.213508190 0.362773330 H3 H 0.967812070 0.132361530 0.310973930 H4 H 0.784027130 0.443396460 0.458302820 H5 H 1.010888580 0.212826460 0.418468160 H6 H 0.753831110 0.220110200 0.586586860 H7 H 1.055760710 0.362241630 0.406505380 H8 H 1.025568200 0.138973970 0.534800040 H9 H 0.827370290 0.583047500 0.446867310 H10 H 1.086246630 0.505730780 0.397514670 H11 H 1.027757670 0.073217860 0.646027130 H12 H 0.768871950 0.150522600 0.695366920 H13 H 0.656996060 0.137758520 0.261766840 H14 H 0.915875680 0.060437360 0.212423640 #END data_TH5_00565 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.7975 _cell_length_b 12.1022 _cell_length_c 21.61 _cell_angle_alpha 90.0 _cell_angle_beta 86.3375 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.164025120 0.197231650 0.871668540 C2 C 0.474826800 0.012285690 0.877862650 C3 C 0.037255470 0.215281180 0.974242180 C4 C 0.027493870 0.251381010 1.035962340 C5 C 0.361715320 0.175483160 0.897282320 C6 C 0.119651410 0.303098060 1.061873050 C7 C 0.382672100 -0.039430310 0.851950060 C8 C 0.221667690 0.318766190 1.026091390 C9 C 0.201781520 0.302808330 0.837418050 C10 C 0.279466900 0.016948390 0.848761540 C11 C 0.334583710 0.292944200 0.919621610 C12 C 0.230574960 0.282880470 0.965214630 C13 C 0.199556310 0.445702110 0.760132570 C14 C 0.138250050 0.231071970 0.939256720 C15 C 0.154592720 0.347788940 0.786147090 C16 C 0.269392990 0.123672950 0.871324300 C17 C 0.463877900 0.120437580 0.900613710 C18 C 0.339009820 0.451270560 0.837990010 C19 C 0.294108530 0.354617270 0.863373980 C20 C 0.291718460 0.497415420 0.786040120 C21 C 0.293729630 0.647132020 0.707594180 C22 C 0.192772540 0.590480130 0.679212210 C23 C 0.494960610 -0.210063570 0.830707170 C24 C 0.595910740 -0.153413660 0.859098980 C25 C 0.009810450 0.326422480 1.162773450 C26 C -0.091141550 0.269760430 1.134390640 N1 N -0.072352480 0.237496530 1.073253810 N2 N 0.106169260 0.337677640 1.123447000 N3 N 0.155191110 0.494503110 0.708467840 N4 N 0.333726020 0.594677170 0.758653370 N5 N 0.397364840 -0.147077490 0.829891970 N6 N 0.575883810 -0.046893430 0.880083010 O1 O 0.149736010 0.627681410 0.634485280 O2 O 0.334788010 0.731540450 0.686519320 O3 O 0.501094480 -0.303094130 0.810612410 O4 O 0.686144240 -0.199252150 0.862665250 O5 O 0.004703520 0.358609640 1.215754670 O6 O -0.180351570 0.254730120 1.163727000 H1 H 0.092368040 0.157016390 0.851520050 H2 H -0.034595530 0.175343210 0.954628960 H3 H 0.292497370 0.358891940 1.046594880 H4 H 0.208649040 -0.023838730 0.828614850 H5 H 0.406246130 0.333152490 0.939768790 H6 H 0.083238410 0.308414720 0.765735840 H7 H 0.535739460 0.159721470 0.920581040 H8 H 0.410344030 0.491958860 0.857688960 H9 H 0.331567130 -0.185501210 0.811048630 H10 H 0.643179270 -0.010627240 0.898669000 H11 H 0.400260600 0.632971060 0.776851420 H12 H 0.088627940 0.458101400 0.689243910 H13 H -0.139631230 0.200269230 1.055186610 H14 H 0.171984850 0.375155000 1.142800170 #END data_TH5_00566 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 19.4702 _cell_length_b 17.4679 _cell_length_c 16.1696 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.229929470 0.806116710 0.597198420 C2 C 0.058341970 0.788162980 0.430387470 C3 C 0.234158270 0.711367650 0.721323320 C4 C 0.236522500 0.635162830 0.748238380 C5 C 0.167248480 0.745685570 0.483562380 C6 C 0.237275960 0.575387830 0.690400140 C7 C 0.057589080 0.847939250 0.488222880 C8 C 0.235663840 0.591755070 0.605586700 C9 C 0.291679230 0.809654560 0.538941160 C10 C 0.112125240 0.856467340 0.544012610 C11 C 0.231323190 0.695490550 0.490155540 C12 C 0.233330730 0.667128020 0.579558210 C13 C 0.396615550 0.858998770 0.481293260 C14 C 0.232577330 0.727011080 0.637500990 C15 C 0.343326330 0.864007380 0.539285310 C16 C 0.166493600 0.805568720 0.541503750 C17 C 0.113632420 0.736850600 0.428277350 C18 C 0.344830990 0.744401740 0.423543380 C19 C 0.292433080 0.749773200 0.480996060 C20 C 0.397366940 0.799227390 0.423451300 C21 C 0.505570680 0.847286990 0.361329220 C22 C 0.504746200 0.912765570 0.424690700 C23 C -0.054698180 0.894532260 0.436105580 C24 C -0.053876490 0.829044570 0.372753270 C25 C 0.241356860 0.477914500 0.801839590 C26 C 0.240525920 0.543395680 0.865199200 N1 N 0.238178480 0.616239950 0.831982660 N2 N 0.239636810 0.500447440 0.719942670 N3 N 0.449913230 0.912261530 0.478950090 N4 N 0.451367270 0.796476880 0.366899440 N5 N 0.001555440 0.897637900 0.488109280 N6 N 0.003016690 0.781847530 0.376069620 O1 O 0.549066220 0.961065560 0.426570000 O2 O 0.550583770 0.841028590 0.310431360 O3 O -0.101386300 0.939878400 0.439829260 O4 O -0.099883810 0.819825380 0.323703320 O5 O 0.243353500 0.411566430 0.822601060 O6 O 0.241823140 0.531602210 0.938748120 H1 H 0.229342640 0.852597250 0.642170310 H2 H 0.233595410 0.757217350 0.766606090 H3 H 0.236263860 0.545059910 0.561324340 H4 H 0.111039500 0.902934800 0.588540410 H5 H 0.231905410 0.649012260 0.445180850 H6 H 0.343227740 0.910504470 0.583796230 H7 H 0.113714770 0.690774570 0.383258360 H8 H 0.345895020 0.698360080 0.378501410 H9 H 0.000292650 0.941087300 0.529519650 H10 H 0.002839370 0.738959920 0.333954440 H11 H 0.452607370 0.753639270 0.324750550 H12 H 0.450063300 0.955755130 0.520333990 H13 H 0.237649940 0.658796500 0.874483990 H14 H 0.240204580 0.456672860 0.678911160 #END data_TH5_00567 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.176 _cell_length_b 13.0624 _cell_length_c 25.9918 _cell_angle_alpha 90.0 _cell_angle_beta 127.3537 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.386219390 0.707468190 0.331193580 C2 C 0.742220750 0.650194530 0.527422830 C3 C 0.185284040 0.813349470 0.314049580 C4 C 0.142187810 0.905683510 0.324061730 C5 C 0.602705430 0.758511190 0.433894230 C6 C 0.236692030 0.985892110 0.357668080 C7 C 0.647720800 0.569984970 0.493816570 C8 C 0.374391830 0.973849420 0.381299080 C9 C 0.449582940 0.744273190 0.298607560 C10 C 0.530025910 0.584417730 0.429820180 C11 C 0.561121370 0.855910760 0.393390110 C12 C 0.416055740 0.882463250 0.371205260 C13 C 0.489411090 0.749044520 0.218608520 C14 C 0.321379990 0.802110420 0.337537010 C15 C 0.422068320 0.706531190 0.242141490 C16 C 0.508032710 0.678157590 0.400227590 C17 C 0.719130770 0.744923610 0.497069060 C18 C 0.611185010 0.867022640 0.309391560 C19 C 0.544262190 0.824624420 0.332275740 C20 C 0.583922280 0.829247930 0.252216760 C21 C 0.629386770 0.837927730 0.171325680 C22 C 0.525857510 0.750065830 0.134510570 C23 C 0.787124250 0.454572490 0.588646880 C24 C 0.890640240 0.542443050 0.625463800 C25 C 0.056416990 1.096395640 0.345367820 C26 C -0.047106060 1.008527080 0.308557830 N1 N 0.006251240 0.921012600 0.301416120 N2 N 0.189318500 1.076387100 0.366517080 N3 N 0.465444400 0.713865730 0.161944410 N4 N 0.648530880 0.869229270 0.227050100 N5 N 0.674815040 0.477059490 0.525904200 N6 N 0.857880240 0.632432980 0.591002130 O1 O 0.499647470 0.715467270 0.085112540 O2 O 0.689408950 0.876539530 0.152592550 O3 O 0.803436050 0.371890510 0.613126550 O4 O 0.993184850 0.532972690 0.680619080 O5 O 0.023250190 1.177036200 0.354976470 O6 O -0.166518490 1.015957240 0.287504470 H1 H 0.312738450 0.645098390 0.305063140 H2 H 0.111301620 0.751737130 0.287970740 H3 H 0.446722620 1.036415510 0.407252870 H4 H 0.457513000 0.521828860 0.404236930 H5 H 0.634609110 0.918275480 0.419524550 H6 H 0.349089190 0.644466490 0.215756580 H7 H 0.792931130 0.806514570 0.523514390 H8 H 0.684531650 0.929129510 0.335040280 H9 H 0.607500120 0.418419570 0.502253950 H10 H 0.927042710 0.689640650 0.615889640 H11 H 0.717039070 0.927181420 0.250787500 H12 H 0.397465910 0.655974110 0.137147020 H13 H -0.063176540 0.863771960 0.277067010 H14 H 0.256374360 1.134993710 0.390697670 #END data_TH5_00568 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 21.9813 _cell_length_b 21.9813 _cell_length_c 21.9813 _cell_angle_alpha 116.731 _cell_angle_beta 116.731 _cell_angle_gamma 116.731 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.544986820 0.180738890 0.238024720 C2 C 0.476172050 0.219101480 0.397433230 C3 C 0.746887300 0.371823360 0.362869530 C4 C 0.870561020 0.470158760 0.466062180 C5 C 0.569176370 0.210385640 0.372438520 C6 C 0.925656900 0.487343540 0.550002630 C7 C 0.421072840 0.201912680 0.313490650 C8 C 0.857136910 0.406213120 0.530839940 C9 C 0.511205780 0.078742060 0.187953230 C10 C 0.440366710 0.188909690 0.258834720 C11 C 0.646952690 0.212542730 0.393374690 C12 C 0.735127830 0.309403840 0.428753510 C13 C 0.413573470 -0.107962240 0.041614810 C14 C 0.679932360 0.292186730 0.344660230 C15 C 0.435254590 -0.022410410 0.073430320 C16 C 0.513979980 0.193168630 0.288346290 C17 C 0.550623090 0.223303450 0.426809650 C18 C 0.545491420 0.011968800 0.241391950 C19 C 0.566397600 0.095955220 0.272043880 C20 C 0.468662130 -0.090782320 0.125551920 C21 C 0.370615540 -0.282419390 -0.021355980 C22 C 0.310264950 -0.301241220 -0.113306620 C23 C 0.322605640 0.210065990 0.335306740 C24 C 0.382974070 0.228906820 0.427271870 C25 C 1.124731790 0.671616760 0.679086340 C26 C 1.064376240 0.652796340 0.587137040 N1 N 0.942181500 0.553096610 0.488766420 N2 N 1.048910300 0.586387610 0.651371730 N3 N 0.337819240 -0.211475180 -0.072572120 N4 N 0.444530940 -0.178196910 0.090025810 N5 N 0.347730840 0.198323600 0.286976660 N6 N 0.454456810 0.231610070 0.449576740 O1 O 0.243550400 -0.388553870 -0.213926070 O2 O 0.354195990 -0.354041190 -0.045364970 O3 O 0.257874380 0.205908210 0.307649200 O4 O 0.368549210 0.240460490 0.476243660 O5 O 1.230989360 0.755225000 0.769051460 O6 O 1.120349490 0.720731100 0.600501460 H1 H 0.502143260 0.167374910 0.172754100 H2 H 0.705114410 0.359337560 0.298447430 H3 H 0.900665110 0.420337260 0.596378890 H4 H 0.397288660 0.175647940 0.193972210 H5 H 0.689791360 0.225906180 0.458645740 H6 H 0.392160150 -0.036569190 0.007779660 H7 H 0.592843450 0.236644420 0.491902360 H8 H 0.587685160 0.024407800 0.305694250 H9 H 0.307322380 0.185963310 0.226520590 H10 H 0.493634420 0.244084220 0.510363250 H11 H 0.483669260 -0.167025900 0.149670520 H12 H 0.297383520 -0.225123010 -0.134158620 H13 H 0.903658560 0.541876200 0.428963170 H14 H 1.089961460 0.599980460 0.712794800 #END data_TH5_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,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 18.9224 _cell_length_b 12.6684 _cell_length_c 21.269 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.326463300 0.590380710 0.726288570 C2 C 0.505865140 0.725726900 0.631426240 C3 C 0.326462290 0.594109330 0.848641490 C4 C 0.328465340 0.654934370 0.903638510 C5 C 0.396054710 0.739643540 0.687795680 C6 C 0.332183970 0.765259180 0.899777380 C7 C 0.502145880 0.615403020 0.635285080 C8 C 0.333905630 0.814873940 0.840915340 C9 C 0.263608700 0.638787950 0.691546650 C10 C 0.444913490 0.567147990 0.665643290 C11 C 0.333346150 0.794560700 0.719142040 C12 C 0.331911350 0.754242500 0.786871470 C13 C 0.153545960 0.641582710 0.634979290 C14 C 0.328184550 0.643718370 0.790739620 C15 C 0.207183850 0.585004890 0.665434880 C16 C 0.392329440 0.629120320 0.691662920 C17 C 0.452355420 0.787916170 0.657920150 C18 C 0.214627790 0.805766190 0.657702010 C19 C 0.267334990 0.749312140 0.687676270 C20 C 0.157266520 0.751906420 0.631114020 C21 C 0.043988050 0.759951430 0.572632110 C22 C 0.039913650 0.639096220 0.576864370 C23 C 0.615154890 0.595893870 0.577348570 C24 C 0.619232620 0.716751320 0.573126360 C25 C 0.332669000 0.781981840 1.015970500 C26 C 0.328601080 0.661124720 1.020200130 N1 N 0.326872630 0.608922490 0.963170880 N2 N 0.334077400 0.822636350 0.955691720 N3 N 0.095529800 0.591265760 0.607871520 N4 N 0.102738580 0.804979220 0.600381900 N5 N 0.556548270 0.556644920 0.608271620 N6 N 0.563749890 0.770356470 0.600791650 O1 O -0.008630640 0.589901160 0.554552550 O2 O -0.001167810 0.811442850 0.546804310 O3 O 0.660187890 0.539667600 0.555101800 O4 O 0.667667020 0.761215040 0.547368900 O5 O 0.334510820 0.837056390 1.062262390 O6 O 0.327061090 0.615508050 1.070015890 H1 H 0.323572740 0.504595050 0.729289350 H2 H 0.323582660 0.508757650 0.852150070 H3 H 0.336786990 0.900328080 0.838446650 H4 H 0.442541560 0.481681270 0.668372640 H5 H 0.336241350 0.880345710 0.716138300 H6 H 0.203797030 0.499614560 0.668166590 H7 H 0.455739060 0.873255600 0.654670660 H8 H 0.217001920 0.891181220 0.654448700 H9 H 0.554587430 0.476884490 0.610682700 H10 H 0.567162800 0.849934110 0.597634120 H11 H 0.104693890 0.884666010 0.597218340 H12 H 0.092116280 0.511614570 0.610283730 H13 H 0.324200030 0.529326440 0.966707500 H14 H 0.336767120 0.902378860 0.953652690 #END data_TH5_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 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 13.4717 _cell_length_b 29.8715 _cell_length_c 13.9191 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.740574100 0.129841150 0.449630590 C2 C 1.053926420 0.102366110 0.464184420 C3 C 0.627331630 0.069127210 0.372329520 C4 C 0.592189690 0.024988880 0.374536790 C5 C 0.885948000 0.093109040 0.519303980 C6 C 0.625166110 -0.004548490 0.445992670 C7 C 1.020951710 0.131904480 0.392731120 C8 C 0.693321050 0.010021140 0.515313970 C9 C 0.716207130 0.145981870 0.551142280 C10 C 0.919730670 0.142034490 0.384724320 C11 C 0.801605470 0.075176000 0.581875090 C12 C 0.727628100 0.053638970 0.512604900 C13 C 0.650717250 0.194952480 0.672810500 C14 C 0.694590520 0.083229990 0.441021000 C15 C 0.667247960 0.185029390 0.575728220 C16 C 0.852913120 0.122699940 0.447720120 C17 C 0.985716590 0.082926270 0.527710230 C18 C 0.733243520 0.125927410 0.718714460 C19 C 0.749246250 0.116392030 0.622728070 C20 C 0.683699320 0.165417040 0.744266890 C21 C 0.617728230 0.214509170 0.873021610 C22 C 0.581600940 0.246864790 0.794744300 C23 C 1.192560920 0.142836790 0.332584040 C24 C 1.228682930 0.110475000 0.410853770 C25 C 0.521179640 -0.065968400 0.380788880 C26 C 0.485061380 -0.033612290 0.302507120 N1 N 0.524377090 0.009064680 0.307024400 N2 N 0.588257800 -0.048153600 0.445442740 N3 N 0.601764750 0.233842510 0.701499320 N4 N 0.665659500 0.176628630 0.839921190 N5 N 1.091398940 0.150464120 0.331102040 N6 N 1.155276480 0.093247510 0.469521790 O1 O 0.538664880 0.281196890 0.813895500 O2 O 0.604874580 0.221881630 0.957385010 O3 O 1.249024730 0.160253760 0.276560200 O4 O 1.315239050 0.100926140 0.420031150 O5 O 0.492659600 -0.104229610 0.385050560 O6 O 0.426457640 -0.044917720 0.241543440 H1 H 0.714934950 0.152809190 0.394068680 H2 H 0.601330520 0.091724710 0.316710680 H3 H 0.718377840 -0.013112410 0.570320540 H4 H 0.894978180 0.164941860 0.329155620 H5 H 0.827252210 0.052208650 0.637435020 H6 H 0.641414580 0.208118670 0.520972890 H7 H 1.012017680 0.060104330 0.582772230 H8 H 0.758475130 0.103289540 0.774589310 H9 H 1.068698890 0.171857520 0.279141530 H10 H 1.180199030 0.071976690 0.520754910 H11 H 0.689038320 0.155623840 0.892328310 H12 H 0.577519690 0.255497420 0.650704460 H13 H 0.499896420 0.030006680 0.254974060 H14 H 0.611394060 -0.069870220 0.496599560 #END data_TH5_00571 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.093 _cell_length_b 31.7453 _cell_length_c 23.2575 _cell_angle_alpha 90.0 _cell_angle_beta 36.3758 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.386564390 1.159771880 0.592957310 C2 C 0.722808420 1.183437050 0.565366070 C3 C 0.485630700 1.170593470 0.439562980 C4 C 0.594174730 1.159156400 0.343426490 C5 C 0.615454900 1.140803860 0.541439310 C6 C 0.710541450 1.128368260 0.297515500 C7 C 0.606439920 1.214224440 0.611279840 C8 C 0.718488900 1.108986020 0.347691870 C9 C 0.314669090 1.117156120 0.644426330 C10 C 0.494010870 1.208152420 0.622215480 C11 C 0.601926820 1.102791980 0.507989510 C12 C 0.610899540 1.120463330 0.442556230 C13 C 0.107571700 1.066653570 0.765615650 C14 C 0.494320410 1.151306510 0.488550820 C15 C 0.153808660 1.107514630 0.727463940 C16 C 0.498878300 1.171647310 0.587433920 C17 C 0.726872900 1.146543650 0.530339770 C18 C 0.386659070 1.045907730 0.635602380 C19 C 0.431245740 1.086312500 0.598434740 C20 C 0.223936980 1.035866120 0.719709340 C21 C 0.015914800 0.982367820 0.842471680 C22 C -0.111558280 1.016094570 0.892762040 C23 C 0.711629870 1.259606840 0.638111370 C24 C 0.839118080 1.225881760 0.587805980 C25 C 0.818945860 1.135028050 0.145766280 C26 C 0.691478560 1.168757700 0.196057680 N1 N 0.590658650 1.177613660 0.290759520 N2 N 0.816078720 1.117973510 0.201822700 N3 N -0.052889120 1.055273870 0.849106920 N4 N 0.172528480 0.995634430 0.760181350 N5 N 0.606855210 1.250433430 0.645004670 N6 N 0.832267520 1.190792600 0.556071390 O1 O -0.252847810 1.008660040 0.965309120 O2 O -0.019176150 0.946833540 0.873111510 O3 O 0.704238320 1.291785260 0.669251650 O4 O 0.937952430 1.229965130 0.577024720 O5 O 0.914542090 1.124342590 0.063052980 O6 O 0.680887440 1.186176800 0.155240790 H1 H 0.296080920 1.183712140 0.628657950 H2 H 0.396006440 1.194462000 0.474436170 H3 H 0.809030710 1.085189670 0.311482750 H4 H 0.404427020 1.232182290 0.657864980 H5 H 0.692414310 1.078853470 0.472290620 H6 H 0.062775180 1.131115150 0.763558620 H7 H 0.817446140 1.122906220 0.494911300 H8 H 0.475785120 1.021842720 0.600624570 H9 H 0.523527730 1.272947180 0.678322660 H10 H 0.917015030 1.168842160 0.523070540 H11 H 0.255186030 0.973066590 0.727831860 H12 H -0.138293410 1.077172860 0.883065000 H13 H 0.507303460 1.199903540 0.322946750 H14 H 0.900776290 1.095793810 0.167705060 #END data_TH5_00572 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.8737 _cell_length_b 12.1586 _cell_length_c 24.0972 _cell_angle_alpha 90.0 _cell_angle_beta 42.6854 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.435050400 0.841638220 0.153676320 C2 C 0.359491340 0.854238940 0.384778990 C3 C 0.555131220 0.732594570 0.035337970 C4 C 0.592236450 0.631735570 0.007041070 C5 C 0.375394740 0.762256210 0.284186870 C6 C 0.556939310 0.538367070 0.057249930 C7 C 0.394785700 0.947608460 0.334572490 C8 C 0.484501040 0.545760720 0.135808890 C9 C 0.365803860 0.811063940 0.178119230 C10 C 0.420489120 0.948004730 0.258696040 C11 C 0.369724980 0.668840300 0.246599650 C12 C 0.448285370 0.645626910 0.163254660 C13 C 0.273060490 0.826466690 0.183528910 C14 C 0.483645840 0.739163670 0.112954390 C15 C 0.337477000 0.865388210 0.155692360 C16 C 0.410754510 0.855793390 0.233888560 C17 C 0.349860370 0.761164730 0.359164800 C18 C 0.266841330 0.678563290 0.256168780 C19 C 0.330440990 0.717528930 0.228421470 C20 C 0.237760220 0.733103270 0.233742240 C21 C 0.140516560 0.744602680 0.241660540 C22 C 0.179185050 0.846880660 0.186656390 C23 C 0.380030000 1.046801820 0.435919710 C24 C 0.341371890 0.944514100 0.490916470 C25 C 0.667227910 0.423270420 -0.049564220 C26 C 0.705896480 0.525554200 -0.104563570 N1 N 0.664313300 0.620606620 -0.070654830 N2 N 0.595938850 0.439739410 0.026606610 N3 N 0.242201380 0.878132260 0.162742680 N4 N 0.173817980 0.697275590 0.260016110 N5 N 0.403176590 1.038342990 0.362500480 N6 N 0.334800970 0.857477650 0.459760340 O1 O 0.155832230 0.896075900 0.166027300 O2 O 0.084956290 0.708578120 0.266843730 O3 O 0.389336990 1.128533970 0.455851610 O4 O 0.318479860 0.941022420 0.556662930 O5 O 0.697362130 0.334984370 -0.071738950 O6 O 0.768249520 0.522487190 -0.172557140 H1 H 0.462495310 0.914240690 0.114637170 H2 H 0.582954080 0.804376740 -0.004017650 H3 H 0.457678360 0.472989550 0.174188230 H4 H 0.447739800 1.020705310 0.220292950 H5 H 0.342278850 0.596242250 0.285643570 H6 H 0.364376480 0.937733140 0.116846410 H7 H 0.322462110 0.689311490 0.398495820 H8 H 0.239087720 0.606361950 0.295065180 H9 H 0.428555510 1.106378390 0.326912070 H10 H 0.309210360 0.790658370 0.496680430 H11 H 0.147713790 0.629954190 0.296309160 H12 H 0.267075390 0.945660650 0.126522570 H13 H 0.690526260 0.687323130 -0.107609800 H14 H 0.571171410 0.371603700 0.062161930 #END data_TH5_00573 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 28.9258 _cell_length_b 28.9258 _cell_length_c 13.2456 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.372765520 0.611778880 -0.139984410 C2 C 0.283576430 0.708866840 0.010863800 C3 C 0.363909590 0.524817670 -0.093366570 C4 C 0.335165380 0.485870360 -0.089262210 C5 C 0.298475810 0.650325520 -0.113943350 C6 C 0.289211590 0.488874780 -0.122224700 C7 C 0.329530120 0.705863980 0.043824260 C8 C 0.271953620 0.530829870 -0.159322970 C9 C 0.368672150 0.625754950 -0.250921230 C10 C 0.360065360 0.674840100 -0.002592520 C11 C 0.287717950 0.617339760 -0.200987980 C12 C 0.300559230 0.569100650 -0.163106870 C13 C 0.394959850 0.647465240 -0.416561770 C14 C 0.346596360 0.566090550 -0.130086710 C15 C 0.404684070 0.635014650 -0.316556410 C16 C 0.344512300 0.647316340 -0.080921860 C17 C 0.268108060 0.680849910 -0.068550770 C18 C 0.312729740 0.641031750 -0.382513590 C19 C 0.322635250 0.628766550 -0.283942970 C20 C 0.349006340 0.650472880 -0.449522990 C21 C 0.373952120 0.672986500 -0.621804670 C22 C 0.424292190 0.669693360 -0.585696040 C23 C 0.316325520 0.766074380 0.174001430 C24 C 0.265983210 0.769360940 0.137900280 C25 C 0.275274170 0.406329700 -0.081657790 C26 C 0.325613760 0.403039520 -0.045541120 N1 N 0.350873340 0.443448680 -0.052919230 N2 N 0.261854430 0.449268550 -0.116770140 N3 N 0.429953670 0.657154120 -0.485787700 N4 N 0.340934640 0.662982110 -0.549637350 N5 N 0.343423410 0.734388690 0.123064170 N6 N 0.254406180 0.740208630 0.059209610 O1 O 0.456467710 0.677560670 -0.641143260 O2 O 0.364189230 0.683589270 -0.707338540 O3 O 0.330939740 0.789630240 0.242133590 O4 O 0.238654420 0.795650660 0.175963550 O5 O 0.249451150 0.373560500 -0.079275860 O6 O 0.341729190 0.367530380 -0.013059360 H1 H 0.408497860 0.609443990 -0.114353040 H2 H 0.399430660 0.522122320 -0.067665120 H3 H 0.236327780 0.532786190 -0.184649210 H4 H 0.395569440 0.672784110 0.023499840 H5 H 0.251985030 0.619677540 -0.226614300 H6 H 0.440378390 0.632786350 -0.291803170 H7 H 0.232466360 0.683445810 -0.093493840 H8 H 0.277277790 0.643460610 -0.408790970 H9 H 0.376509950 0.732609080 0.147688670 H10 H 0.221122180 0.742763070 0.036234690 H11 H 0.307924650 0.665295760 -0.574539060 H12 H 0.463312630 0.655129460 -0.463080790 H13 H 0.383980450 0.440749170 -0.028830820 H14 H 0.228593720 0.450906200 -0.140298890 #END data_TH5_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 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 21.1261 _cell_length_b 12.7367 _cell_length_c 10.3529 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.064290730 0.199404360 0.689333870 C2 C -0.021883720 0.132736510 1.057135600 C3 C 0.076847210 0.395697100 0.624301830 C4 C 0.102622800 0.494266870 0.653402600 C5 C 0.065957180 0.186591720 0.924985760 C6 C 0.139831690 0.507365950 0.764349230 C7 C -0.059092050 0.119633640 0.946190480 C8 C 0.151302240 0.421909960 0.846312950 C9 C 0.123170340 0.129648770 0.689712710 C10 C -0.033441700 0.140227630 0.823972790 C11 C 0.133153300 0.223646280 0.894665810 C12 C 0.125678210 0.324899260 0.816871180 C13 C 0.196802240 0.000977850 0.610023090 C14 C 0.088403120 0.311776050 0.705722570 C15 C 0.141068110 0.059310410 0.594724900 C16 C 0.028681240 0.173467730 0.813840110 C17 C 0.041015910 0.166445360 1.045984160 C18 C 0.215520900 0.085512180 0.816737230 C19 C 0.160445610 0.142768220 0.800862080 C20 C 0.234008990 0.014070860 0.720973000 C21 C 0.311651130 -0.117936380 0.644017640 C22 C 0.270891510 -0.132281950 0.522478950 C23 C -0.151374360 0.063484670 1.077214180 C24 C -0.110615350 0.077847810 1.198752830 C25 C 0.156214540 0.696094000 0.715631870 C26 C 0.115449390 0.681746200 0.594099530 N1 N 0.092434970 0.581427020 0.574623480 N2 N 0.164512680 0.606802770 0.789543010 N3 N 0.216996260 -0.070947810 0.517241100 N4 N 0.289070020 -0.045587460 0.732170320 N5 N -0.121420200 0.085966160 0.961821500 N6 N -0.049341170 0.111339120 1.176736060 O1 O 0.285238570 -0.193027850 0.437891180 O2 O 0.359960890 -0.166716940 0.660673940 O3 O -0.205721800 0.034562580 1.082872470 O4 O -0.131007510 0.060904690 1.305669010 O5 O 0.179212550 0.779747960 0.743975430 O6 O 0.104479020 0.753448960 0.521196980 H1 H 0.035357280 0.189216740 0.603066530 H2 H 0.048110590 0.386396150 0.538173960 H3 H 0.180170130 0.432891370 0.931957210 H4 H -0.062650380 0.129839960 0.738698360 H5 H 0.162082980 0.233830710 0.980939000 H6 H 0.112604780 0.048582550 0.508470100 H7 H 0.069415550 0.176335700 1.132477450 H8 H 0.244661240 0.095054200 0.902258450 H9 H -0.148869800 0.076143230 0.882578630 H10 H -0.023052780 0.120448430 1.257728120 H11 H 0.316427840 -0.036981930 0.811759140 H12 H 0.190613280 -0.081261310 0.436596200 H13 H 0.065651330 0.573181040 0.494168550 H14 H 0.191474630 0.617473820 0.869315590 #END data_TH5_00575 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 22.4824 _cell_length_b 22.4824 _cell_length_c 24.5949 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.369040210 0.377395430 0.561270770 C2 C -0.422136950 0.195055850 0.538833140 C3 C -0.444104840 0.448297130 0.609124220 C4 C -0.477690440 0.461098350 0.655668810 C5 C -0.386246580 0.276025410 0.593702730 C6 C -0.475016810 0.423266500 0.700908830 C7 C -0.424808720 0.232886340 0.493592810 C8 C -0.438756320 0.372593050 0.699650910 C9 C -0.306355530 0.371898220 0.584812740 C10 C -0.408051810 0.292667440 0.498594830 C11 C -0.364092150 0.307378660 0.644996810 C12 C -0.405757110 0.360289600 0.653547950 C13 C -0.201201990 0.389895300 0.592259250 C14 C -0.408434660 0.398190510 0.608226580 C15 C -0.255561950 0.399739530 0.565882520 C16 C -0.388924520 0.313924770 0.548381020 C17 C -0.402704130 0.216964700 0.589124540 C18 C -0.250209750 0.324032230 0.656405080 C19 C -0.303676270 0.333996230 0.630133410 C20 C -0.198527090 0.352060450 0.637496740 C21 C -0.090014990 0.368845890 0.647293400 C22 C -0.092944850 0.410290660 0.597736470 C23 C -0.461916450 0.151191350 0.434913720 C24 C -0.458994810 0.109750230 0.484474590 C25 C -0.546292920 0.486330380 0.751922370 C26 C -0.549225360 0.527771120 0.702361970 N1 N -0.514357630 0.511001700 0.658703270 N2 N -0.509179510 0.437716000 0.746339030 N3 N -0.148695510 0.416842550 0.574848420 N4 N -0.143513550 0.343548870 0.662479030 N5 N -0.444409580 0.209197440 0.444362420 N6 N -0.439229020 0.135913450 0.531997670 O1 O -0.049410360 0.435229240 0.580245730 O2 O -0.044041840 0.359264880 0.671094670 O3 O -0.478396010 0.133973930 0.390929210 O4 O -0.473047180 0.058009110 0.481782350 O5 O -0.574567910 0.495843840 0.792734550 O6 O -0.579948190 0.571807130 0.701881430 H1 H -0.371118820 0.406811130 0.526092520 H2 H -0.446491830 0.477873710 0.574322530 H3 H -0.437006730 0.343596580 0.734889450 H4 H -0.410287380 0.321579810 0.463321530 H5 H -0.362014710 0.277959230 0.680172490 H6 H -0.257148530 0.429110880 0.530897770 H7 H -0.400798710 0.187305570 0.623892400 H8 H -0.247654990 0.294826140 0.691457480 H9 H -0.446573850 0.235979580 0.411329360 H10 H -0.437538680 0.108059630 0.564305300 H11 H -0.140885330 0.316348850 0.695197290 H12 H -0.149929450 0.444280320 0.542227470 H13 H -0.516754390 0.538733550 0.626345190 H14 H -0.507710040 0.410812990 0.779322060 #END data_TH5_00576 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 10.9497 _cell_length_b 7.5645 _cell_length_c 23.9413 _cell_angle_alpha 72.36 _cell_angle_beta 66.3939 _cell_angle_gamma 83.4094 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.066988670 0.854275730 0.787852930 C2 C 0.186275060 0.676303270 0.947135570 C3 C -0.174655680 0.977193540 0.808651020 C4 C -0.270219200 1.108144550 0.829205310 C5 C 0.139825480 0.912310790 0.864892050 C6 C -0.238205830 1.245645120 0.849452940 C7 C 0.154266890 0.538802600 0.926887170 C8 C -0.110597190 1.252334900 0.849169320 C9 C 0.182927750 0.978557860 0.736206120 C10 C 0.114805590 0.588917650 0.875273930 C11 C 0.126237200 1.108748740 0.825326080 C12 C -0.016881630 1.122547290 0.828810980 C13 C 0.357826970 1.091267670 0.633315960 C14 C -0.048952060 0.984800490 0.808525530 C15 C 0.253625160 0.965679040 0.675072020 C16 C 0.107756230 0.774562020 0.844607890 C17 C 0.178859840 0.864068780 0.915792070 C18 C 0.317695860 1.240808650 0.715589170 C19 C 0.215002930 1.116303380 0.756490770 C20 C 0.389847140 1.228759960 0.653564390 C21 C 0.571614910 1.351385400 0.548454510 C22 C 0.536541290 1.200764250 0.526273970 C23 C 0.200677060 0.289093150 1.010706020 C24 C 0.235729440 0.439722050 1.032891420 C25 C -0.464797760 1.379186270 0.871734970 C26 C -0.499870290 1.228550360 0.849559220 N1 N -0.398365370 1.106701770 0.830288070 N2 N -0.336352740 1.373057210 0.869511600 N3 N 0.432227750 1.084403390 0.571214730 N4 N 0.494258770 1.350742200 0.610439920 N5 N 0.163031250 0.353773890 0.959458020 N6 N 0.225046740 0.620130140 0.998678360 O1 O 0.596360210 1.185942910 0.473234120 O2 O 0.660637890 1.462067650 0.513890150 O3 O 0.205885720 0.125948250 1.036468310 O4 O 0.270125160 0.402071200 1.077141700 O5 O -0.544393250 1.494335470 0.889791270 O6 O -0.608690320 1.218187480 0.849146240 H1 H 0.042098440 0.747356050 0.772109450 H2 H -0.200454610 0.871324380 0.793070390 H3 H -0.086836030 1.359340290 0.864939570 H4 H 0.090237330 0.481389900 0.859979770 H5 H 0.151130510 1.215657850 0.841072920 H6 H 0.229643080 0.859763070 0.658923750 H7 H 0.203857870 0.969422550 0.931843980 H8 H 0.343289150 1.347759210 0.730790400 H9 H 0.140230380 0.252918730 0.945378390 H10 H 0.248464180 0.717865090 1.013845570 H11 H 0.518536710 1.450782190 0.624378780 H12 H 0.410270410 0.985852930 0.555912170 H13 H -0.422956410 1.008207890 0.815812760 H14 H -0.314704920 1.473164230 0.884272300 #END data_TH5_00577 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 28.6091 _cell_length_b 28.6091 _cell_length_c 13.703 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.655688780 0.114940940 0.024171740 C2 C 0.786996260 0.044920840 0.070894850 C3 C 0.624180270 0.167537650 0.164496310 C4 C 0.631421930 0.206288950 0.225178620 C5 C 0.741027510 0.112992850 0.033411550 C6 C 0.672375390 0.232849390 0.216261750 C7 C 0.746043550 0.018359900 0.079808410 C8 C 0.706130540 0.220685470 0.146655510 C9 C 0.661537740 0.136483980 -0.077179130 C10 C 0.702347180 0.039377340 0.065376570 C11 C 0.731482430 0.164096280 0.007669050 C12 C 0.698704020 0.182384770 0.087062680 C13 C 0.641875600 0.154042630 -0.243870770 C14 C 0.657676090 0.155776890 0.095994340 C15 C 0.631310470 0.131907910 -0.155358370 C16 C 0.700000650 0.086384260 0.042343500 C17 C 0.784297430 0.092527910 0.047537630 C18 C 0.713261560 0.185051800 -0.173206120 C19 C 0.702566110 0.163091130 -0.086113860 C20 C 0.682830390 0.180600330 -0.252790520 C21 C 0.664477410 0.199946560 -0.425023780 C22 C 0.619614040 0.170852350 -0.415253640 C23 C 0.791511290 -0.053053280 0.118841450 C24 C 0.836373840 -0.023955460 0.109085730 C25 C 0.647236170 0.286150760 0.349024900 C26 C 0.602374930 0.257052520 0.358798180 N1 N 0.598793040 0.219653340 0.295415740 N2 N 0.678125650 0.271104140 0.278144210 N3 N 0.612613740 0.150563270 -0.324910340 N4 N 0.691950340 0.202008070 -0.342190160 N5 N 0.750376060 -0.028876660 0.103145780 N6 N 0.829707040 0.022574350 0.085870570 O1 O 0.592541650 0.166196550 -0.482128500 O2 O 0.674776810 0.219536080 -0.500032450 O3 O 0.792404800 -0.094139580 0.138834890 O4 O 0.874643170 -0.040798050 0.120963200 O5 O 0.654742590 0.319749710 0.399967920 O6 O 0.572507950 0.266405760 0.417890460 H1 H 0.623845180 0.094287250 0.031104360 H2 H 0.592356300 0.147210340 0.171991420 H3 H 0.737712110 0.241478130 0.140349580 H4 H 0.670857040 0.018503010 0.072452660 H5 H 0.763328110 0.184746840 0.000737360 H6 H 0.599516260 0.111430030 -0.149220850 H7 H 0.816211620 0.112774970 0.040805890 H8 H 0.744874810 0.205690500 -0.180878560 H9 H 0.721107120 -0.048508020 0.109826160 H10 H 0.859584560 0.041305460 0.079684560 H11 H 0.721393450 0.221304420 -0.349735020 H12 H 0.582910130 0.131498370 -0.319576030 H13 H 0.569048290 0.200803650 0.302721350 H14 H 0.707525690 0.290618300 0.272564750 #END data_TH5_00578 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 26.401 _cell_length_b 10.2379 _cell_length_c 22.4174 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.164551810 0.397034220 0.226379600 C2 C 0.085802960 0.161784310 0.097001590 C3 C 0.120649730 0.611050880 0.261788950 C4 C 0.078626540 0.669334270 0.289161320 C5 C 0.099269490 0.240392550 0.196868570 C6 C 0.038401160 0.591781570 0.309450940 C7 C 0.126029040 0.239332220 0.076711960 C8 C 0.040156210 0.455865210 0.302387770 C9 C 0.180793990 0.297429470 0.273439130 C10 C 0.152971650 0.317823590 0.116902820 C11 C 0.090105980 0.253505080 0.263929250 C12 C 0.081774270 0.399143920 0.275320760 C13 C 0.237675730 0.183415450 0.339129240 C14 C 0.122072820 0.476836610 0.254995550 C15 C 0.229108400 0.279688750 0.295860540 C16 C 0.139567500 0.318083200 0.176542170 C17 C 0.072476290 0.162640740 0.157504330 C18 C 0.148618220 0.124493370 0.336456310 C19 C 0.140496380 0.219732730 0.293764100 C20 C 0.197451500 0.105856400 0.359416060 C21 C 0.254199290 -0.015284410 0.428081430 C22 C 0.298263550 0.069675050 0.405856530 C23 C 0.114037880 0.161911220 -0.027176880 C24 C 0.069968170 0.076968430 -0.004951080 C25 C -0.008271750 0.786578220 0.345601600 C26 C 0.035791870 0.871534990 0.323370730 N1 N 0.075278340 0.804127570 0.297106730 N2 N -0.002644180 0.653898510 0.336409620 N3 N 0.285623860 0.161502440 0.363199010 N4 N 0.207703720 0.011255550 0.402495880 N5 N 0.137973660 0.235443070 0.016154940 N6 N 0.060053360 0.085213690 0.055459420 O1 O 0.340844230 0.056567870 0.424550530 O2 O 0.260067940 -0.099155770 0.465298660 O3 O 0.126655650 0.163786380 -0.078931120 O4 O 0.045866260 0.008087960 -0.038189410 O5 O -0.045112890 0.833153670 0.369374240 O6 O 0.035659450 0.988892330 0.328616500 H1 H 0.195830200 0.457334530 0.210601790 H2 H 0.151589350 0.671970800 0.246241530 H3 H 0.008817040 0.396718810 0.318250330 H4 H 0.184047840 0.377495390 0.100735950 H5 H 0.058827230 0.193200470 0.279702670 H6 H 0.260508430 0.339203430 0.280458620 H7 H 0.041275970 0.102242680 0.172751050 H8 H 0.117742330 0.063928350 0.352462090 H9 H 0.166934520 0.290918110 0.000842870 H10 H 0.030914360 0.028696550 0.069450870 H11 H 0.179033320 -0.045503590 0.417583180 H12 H 0.315049070 0.216748620 0.348981170 H13 H 0.104035080 0.861408920 0.282673110 H14 H -0.031981050 0.599173620 0.351286060 #END data_TH5_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 19.1571 _cell_length_b 17.6057 _cell_length_c 17.3192 _cell_angle_alpha 90.0 _cell_angle_beta 84.6889 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.234646060 0.943457910 0.065313770 C2 C 0.415664780 0.898599290 -0.094516750 C3 C 0.247137240 1.045434450 0.171964990 C4 C 0.261655370 1.121132810 0.189681340 C5 C 0.316075590 0.974186190 -0.047508570 C6 C 0.277863800 1.173674260 0.129884750 C7 C 0.399455620 0.846056560 -0.034722680 C8 C 0.279573170 1.150571810 0.052309550 C9 C 0.175796160 0.952615380 0.012158910 C10 C 0.341119800 0.857847180 0.018938640 C11 C 0.264643920 1.040696590 -0.045353390 C12 C 0.265180240 1.075750310 0.035339840 C13 C 0.063527720 0.930195060 -0.035352390 C14 C 0.248941110 1.023114250 0.095244540 C15 C 0.112032340 0.915227780 0.018507490 C16 C 0.299837960 0.921549530 0.012394790 C17 C 0.373555050 0.962989080 -0.100715910 C18 C 0.144467790 1.020357810 -0.101152230 C19 C 0.192034560 1.005249730 -0.047747790 C20 C 0.079737490 0.982732190 -0.095152140 C21 C -0.035229120 0.962087600 -0.146918270 C22 C -0.052985200 0.904533400 -0.081411850 C23 C 0.501343090 0.765674780 -0.080389790 C24 C 0.519103640 0.823237660 -0.145888580 C25 C 0.291748710 1.277163420 0.224429840 C26 C 0.273998460 1.219604750 0.289934680 N1 N 0.260561090 1.146600960 0.266010070 N2 N 0.291960270 1.248380800 0.150176400 N3 N -0.001474020 0.894090660 -0.031594820 N4 N 0.029928010 0.995860910 -0.147437730 N5 N 0.442785640 0.782815890 -0.030766590 N6 N 0.474181400 0.884594530 -0.146599680 O1 O -0.108172150 0.870996620 -0.074323970 O2 O -0.075628080 0.976509590 -0.194395810 O3 O 0.536329680 0.709536290 -0.073146150 O4 O 0.568891790 0.815061420 -0.193207930 O5 O 0.304576270 1.342832250 0.237360020 O6 O 0.272044680 1.237317520 0.357439420 H1 H 0.222043570 0.902601620 0.111808610 H2 H 0.234646440 1.005213340 0.218688760 H3 H 0.292180140 1.191695510 0.006456100 H4 H 0.329032380 0.816826460 0.065010780 H5 H 0.277250550 1.081549190 -0.091850710 H6 H 0.098967280 0.874454780 0.064580630 H7 H 0.386560030 1.003313200 -0.147222340 H8 H 0.156499640 1.060923090 -0.147662980 H9 H 0.431737600 0.744371250 0.012099410 H10 H 0.486546390 0.922039420 -0.190088820 H11 H 0.040887870 1.033653570 -0.190933550 H12 H -0.013921660 0.855998670 0.011270600 H13 H 0.248951160 1.109305930 0.309817370 H14 H 0.303751610 1.286972120 0.107622500 #END data_TH5_00580 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.8216 _cell_length_b 12.5243 _cell_length_c 24.8248 _cell_angle_alpha 90.0 _cell_angle_beta 127.7218 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.326342620 1.174764370 0.787719840 C2 C 0.246528080 1.390931610 0.867687210 C3 C 0.312763260 1.235677660 0.680622630 C4 C 0.331825950 1.310807760 0.651205230 C5 C 0.339561120 1.333079380 0.851746130 C6 C 0.379264270 1.398024150 0.689548980 C7 C 0.199091000 1.303714310 0.829346000 C8 C 0.407687420 1.410203350 0.757349320 C9 C 0.406335510 1.141336050 0.851080690 C10 C 0.222234330 1.230849060 0.802097330 C11 C 0.414136980 1.336177550 0.858683620 C12 C 0.388586220 1.335683410 0.785983630 C13 C 0.508629240 1.021064220 0.931561930 C14 C 0.341063430 1.248308200 0.747570980 C15 C 0.433327210 1.038097080 0.871805100 C16 C 0.292037570 1.245705760 0.813334180 C17 C 0.317160950 1.405377690 0.878822940 C18 C 0.528250210 1.212617500 0.948536520 C19 C 0.453859040 1.228709800 0.889495480 C20 C 0.556065920 1.108279480 0.969908430 C21 C 0.663729640 0.988389920 1.054655800 C22 C 0.611763800 0.892849290 1.012650140 C23 C 0.100981720 1.359252360 0.843996180 C24 C 0.152944500 1.454802370 0.885992790 C25 C 0.371943370 1.466546470 0.592005310 C26 C 0.319971420 1.371008740 0.549999600 N1 N 0.304846160 1.301860930 0.583950040 N2 N 0.396739330 1.470812010 0.658226270 N3 N 0.538678800 0.918666540 0.954723050 N4 N 0.630569660 1.087615850 1.029007360 N5 N 0.129320010 1.292466380 0.819548210 N6 N 0.221214950 1.461412530 0.893825270 O1 O 0.633638140 0.801827600 1.029392630 O2 O 0.728901520 0.976964190 1.106386680 O3 O 0.039764870 1.344093670 0.833313990 O4 O 0.135015040 1.519256170 0.910291990 O5 O 0.389617450 1.532935890 0.568464860 O6 O 0.294339210 1.357808020 0.491460460 H1 H 0.289455240 1.106947300 0.757905870 H2 H 0.276000340 1.168448420 0.650497500 H3 H 0.444365600 1.478006840 0.786586790 H4 H 0.185082980 1.163601950 0.772488520 H5 H 0.451020490 1.403996750 0.888498750 H6 H 0.397076700 0.970028770 0.842491020 H7 H 0.353455680 1.473158140 0.908579630 H8 H 0.565441590 1.279577860 0.978591750 H9 H 0.094450360 1.229864170 0.791968940 H10 H 0.254855090 1.524780190 0.921616640 H11 H 0.665504530 1.149799160 1.057230240 H12 H 0.505098780 0.854887760 0.927567660 H13 H 0.270518320 1.239301900 0.555618670 H14 H 0.430932140 1.534209930 0.685275000 #END data_TH5_00581 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 45.1718 _cell_length_b 17.4627 _cell_length_c 13.3047 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.676283120 0.920820270 0.749792100 C2 C 0.651039580 0.844151330 1.045149300 C3 C 0.714349270 1.032364020 0.738298660 C4 C 0.742791640 1.059331630 0.760970800 C5 C 0.684927990 0.850409080 0.905932260 C6 C 0.762751880 1.012539250 0.813284740 C7 C 0.631078890 0.890940950 0.992835230 C8 C 0.754290330 0.938731460 0.842983830 C9 C 0.683155470 0.846145270 0.694570530 C10 C 0.638166610 0.917539770 0.896429120 C11 C 0.713223600 0.834220510 0.846611340 C12 C 0.726175620 0.912569510 0.820303660 C13 C 0.680434980 0.752454670 0.562356440 C14 C 0.706179510 0.959445920 0.767893380 C15 C 0.671825980 0.823096960 0.602863240 C16 C 0.664931570 0.897284830 0.853524390 C17 C 0.678109460 0.823908030 1.001113700 C18 C 0.711764270 0.729459760 0.707548450 C19 C 0.703150970 0.799266590 0.746980420 C20 C 0.700393510 0.705659640 0.614672770 C21 C 0.698526120 0.606900930 0.480834530 C22 C 0.676661570 0.658161660 0.423525950 C23 C 0.595210140 0.886666420 1.133880710 C24 C 0.617077760 0.835415290 1.191193390 C25 C 0.801421970 1.113318100 0.808623930 C26 C 0.779555410 1.164579540 0.751323050 N1 N 0.752147110 1.132349950 0.732904460 N2 N 0.790812720 1.041707720 0.834245090 N3 N 0.669682870 0.726502730 0.470221890 N4 N 0.708344690 0.635852450 0.571568590 N5 N 0.604409110 0.909644350 1.039525100 N6 N 0.643074400 0.819001130 1.140860850 O1 O 0.666388440 0.639655350 0.343360060 O2 O 0.706472500 0.545695460 0.448404650 O3 O 0.571682070 0.905320740 1.169271770 O4 O 0.611769860 0.811378690 1.274337840 O5 O 0.826102030 1.134507340 0.829563250 O6 O 0.786016610 1.228479560 0.724531860 H1 H 0.660761990 0.957203710 0.709115510 H2 H 0.699066700 1.069045270 0.697767250 H3 H 0.769910080 0.902970280 0.883450020 H4 H 0.622559170 0.953733400 0.856575180 H5 H 0.728743130 0.797836290 0.887293830 H6 H 0.656363260 0.858890350 0.561755750 H7 H 0.693404620 0.787655640 1.042250790 H8 H 0.727201420 0.692803710 0.747439140 H9 H 0.589770070 0.943388280 1.002666800 H10 H 0.657265250 0.785173000 1.179560700 H11 H 0.722740390 0.601441000 0.608468840 H12 H 0.655250270 0.759671740 0.431569540 H13 H 0.737974230 1.166806850 0.695094220 H14 H 0.805469100 1.008581650 0.871979480 #END data_TH5_00582 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 33.7847 _cell_length_b 13.2185 _cell_length_c 13.4029 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.387633400 0.920332580 0.284952380 C2 C 0.323641530 0.642175790 0.241329680 C3 C 0.346452600 1.085852260 0.301900380 C4 C 0.317448640 1.139687730 0.354492430 C5 C 0.347545840 0.778390710 0.343952430 C6 C 0.299164190 1.096078960 0.437949930 C7 C 0.341926850 0.685781450 0.157873110 C8 C 0.309863670 0.998588230 0.468900690 C9 C 0.416920390 0.893720950 0.367830680 C10 C 0.363140210 0.776313570 0.167806580 C11 C 0.353793980 0.839623810 0.439407990 C12 C 0.338516320 0.945983120 0.416563300 C13 C 0.480195980 0.879820600 0.448964740 C14 C 0.356834380 0.989671560 0.332956140 C15 C 0.457432990 0.908638620 0.366320910 C16 C 0.365863450 0.822076700 0.260344700 C17 C 0.326550290 0.689053270 0.334811160 C18 C 0.420846600 0.821366170 0.533317390 C19 C 0.398603270 0.850029760 0.451438020 C20 C 0.461912300 0.836205460 0.532419410 C21 C 0.526278040 0.819847140 0.619959810 C22 C 0.546307230 0.867622300 0.528537330 C23 C 0.318149860 0.547402010 0.048189320 C24 C 0.298115630 0.499637850 0.139612160 C25 C 0.257701950 1.248659640 0.464036790 C26 C 0.277729670 1.296428070 0.372607430 N1 N 0.305884890 1.236835310 0.326352540 N2 N 0.270464800 1.152359120 0.488019920 N3 N 0.521122190 0.893171100 0.451302400 N4 N 0.485704000 0.808678390 0.612965140 N5 N 0.338264400 0.636550740 0.066338480 N6 N 0.302846250 0.552076020 0.228006390 O1 O 0.581589070 0.881623900 0.524956130 O2 O 0.544872410 0.794063560 0.692550060 O3 O 0.316321330 0.509294170 -0.033536560 O4 O 0.279591990 0.421743360 0.134051020 O5 O 0.232591020 1.292611570 0.511233330 O6 O 0.269301660 1.380173620 0.343624590 H1 H 0.401851040 0.954238960 0.220057130 H2 H 0.360426400 1.120301980 0.237396170 H3 H 0.295527590 0.965521060 0.533603250 H4 H 0.377183740 0.809443350 0.102728620 H5 H 0.339575540 0.805710930 0.504298820 H6 H 0.471877970 0.942337730 0.302090900 H7 H 0.312286620 0.654667110 0.398944240 H8 H 0.406984360 0.787538010 0.598292970 H9 H 0.351312150 0.667135990 0.005393810 H10 H 0.289482550 0.519687720 0.287594860 H11 H 0.472920080 0.777095080 0.673769970 H12 H 0.534745290 0.924568160 0.391571150 H13 H 0.318823360 1.269315110 0.266218480 H14 H 0.256998770 1.121862240 0.548427430 #END data_TH5_00583 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 68.8018 _cell_length_b 14.9803 _cell_length_c 12.3163 _cell_angle_alpha 90.0 _cell_angle_beta 150.8252 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.161107440 0.268302320 0.016158400 C2 C 0.089755370 0.496067260 -0.419552970 C3 C 0.140684900 0.180235690 0.090016020 C4 C 0.111408570 0.130559150 0.001414360 C5 C 0.101574080 0.337921660 -0.351477890 C6 C 0.074534200 0.114473060 -0.228328630 C7 C 0.126629940 0.512154170 -0.189813100 C8 C 0.066897200 0.148048930 -0.369710480 C9 C 0.164954060 0.217255090 -0.072034170 C10 C 0.151062990 0.440471350 -0.040387170 C11 C 0.092863360 0.238532720 -0.409031650 C12 C 0.095957800 0.197014690 -0.280874040 C13 C 0.198231470 0.141716110 -0.056321250 C14 C 0.132899120 0.213128300 -0.050715190 C15 C 0.199890870 0.187848280 0.050641200 C16 C 0.138514880 0.354037340 -0.121322320 C17 C 0.077273970 0.408280230 -0.500118200 C18 C 0.126105190 0.155667630 -0.409083320 C19 C 0.128013200 0.201142530 -0.302194340 C20 C 0.161357670 0.125635210 -0.286065750 C21 C 0.193932620 0.047010800 -0.280617310 C22 C 0.234326400 0.064629570 -0.028943440 C23 C 0.116177170 0.675921880 -0.249234130 C24 C 0.075780300 0.658298950 -0.500907690 C25 C 0.050652100 0.028632630 -0.185354520 C26 C 0.091045440 0.046260480 0.066318060 N1 N 0.117714760 0.095897590 0.135819740 N2 N 0.046283820 0.064737760 -0.309223450 N3 N 0.232540120 0.110638210 0.059470770 N4 N 0.161110050 0.079490160 -0.385580770 N5 N 0.137848310 0.600540080 -0.117076110 N6 N 0.066418990 0.569377990 -0.562113460 O1 O 0.265330280 0.039823160 0.082667580 O2 O 0.191283590 0.007512440 -0.378670110 O3 O 0.127964380 0.750567850 -0.173461330 O4 O 0.053909630 0.718262070 -0.634809310 O5 O 0.024686790 -0.013816690 -0.267928910 O6 O 0.098731860 0.018505370 0.193418800 H1 H 0.189780000 0.280812510 0.194798940 H2 H 0.169131270 0.192305600 0.268103040 H3 H 0.038253380 0.135217780 -0.547315150 H4 H 0.179552860 0.453652910 0.137143280 H5 H 0.064190410 0.226029620 -0.587675340 H6 H 0.228588610 0.199949020 0.228562140 H7 H 0.048675030 0.396556090 -0.678278260 H8 H 0.097714140 0.142872870 -0.586858320 H9 H 0.164399160 0.613203400 0.048375100 H10 H 0.039711610 0.558806380 -0.728468020 H11 H 0.134702900 0.067373060 -0.551379680 H12 H 0.259388930 0.121756140 0.225479540 H13 H 0.144198400 0.106978210 0.302066930 H14 H 0.019512810 0.052576380 -0.474781570 #END data_TH5_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 12.4476 _cell_length_b 12.6123 _cell_length_c 34.6543 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.124218130 0.161360460 0.111526130 C2 C 0.190379870 0.128258390 0.232868190 C3 C -0.040030150 0.276972250 0.091782960 C4 C -0.089926820 0.376534050 0.092644640 C5 C 0.193527390 0.225846180 0.173241820 C6 C -0.040042770 0.461761280 0.111436240 C7 C 0.140499780 0.043029960 0.214076800 C8 C 0.059788210 0.447515010 0.129386800 C9 C 0.234125390 0.188538880 0.094515710 C10 C 0.117094100 0.049538720 0.174596930 C11 C 0.216539770 0.319091140 0.146304540 C12 C 0.108469770 0.348985270 0.128399920 C13 C 0.385768810 0.173230110 0.051852190 C14 C 0.058496540 0.263604540 0.109573670 C15 C 0.284358010 0.138332380 0.063967470 C16 C 0.143554780 0.140464880 0.154416580 C17 C 0.216910890 0.220087560 0.212200120 C18 C 0.384183690 0.308866070 0.101572210 C19 C 0.284102020 0.273917760 0.113342100 C20 C 0.435656660 0.258452040 0.070645230 C21 C 0.594294140 0.246668880 0.027545970 C22 C 0.539645800 0.153309410 0.006959890 C23 C 0.134942540 -0.061560370 0.274657500 C24 C 0.189576000 0.031809110 0.295243820 C25 C -0.190715100 0.582147120 0.094875620 C26 C -0.245365070 0.488781640 0.074292790 N1 N -0.189213280 0.394294000 0.075179240 N2 N -0.092582640 0.559390460 0.111581640 N3 N 0.439899210 0.125431230 0.021225240 N4 N 0.536541180 0.290516470 0.057631240 N5 N 0.115540830 -0.046759400 0.235765930 N6 N 0.212173710 0.118335410 0.272166620 O1 O 0.581405930 0.107872320 -0.019781250 O2 O 0.681573250 0.279022170 0.017950900 O3 O 0.110884820 -0.141966680 0.291465820 O4 O 0.211022880 0.029196850 0.329204040 O5 O -0.231161650 0.669062000 0.096250760 O6 O -0.331347700 0.497907460 0.058523010 H1 H 0.085431070 0.095088330 0.096914980 H2 H -0.079327400 0.211517700 0.077157210 H3 H 0.097718570 0.514009330 0.143856070 H4 H 0.078463600 -0.016885550 0.160325370 H5 H 0.255327450 0.385358600 0.160918300 H6 H 0.246437220 0.072290320 0.049223100 H7 H 0.255513860 0.285612730 0.227021320 H8 H 0.423500810 0.374765400 0.115924080 H9 H 0.079504520 -0.108953030 0.222590250 H10 H 0.248170300 0.179238640 0.286131130 H11 H 0.573569650 0.351959490 0.070918180 H12 H 0.404881780 0.063782490 0.007373170 H13 H -0.226227850 0.333492780 0.061501990 H14 H -0.057546870 0.621683590 0.125040370 #END data_TH5_00585 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 28.2528 _cell_length_b 28.2528 _cell_length_c 13.4287 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.347290990 0.551352840 0.427529140 C2 C -0.429000680 0.602753010 0.179463760 C3 C -0.262508800 0.519876220 0.390608670 C4 C -0.217134610 0.529330760 0.353470280 C5 C -0.367651750 0.610888690 0.302482500 C6 C -0.206240730 0.574399190 0.316307280 C7 C -0.439895920 0.557685690 0.216627970 C8 C -0.240710000 0.610059660 0.316240980 C9 C -0.353117250 0.590432890 0.505293170 C10 C -0.414419340 0.539208630 0.297275590 C11 C -0.327130080 0.634761820 0.358750180 C12 C -0.285404110 0.600425060 0.353030410 C13 C -0.370970420 0.624556930 0.665049440 C14 C -0.296317370 0.555275420 0.390262450 C15 C -0.367414690 0.584813250 0.603077970 C16 C -0.378565820 0.565739430 0.339712550 C17 C -0.392617730 0.629392930 0.222907810 C18 C -0.345621060 0.674997050 0.528712490 C19 C -0.342205430 0.635583230 0.468062450 C20 C -0.360079880 0.669625710 0.627885430 C21 C -0.377967190 0.706908070 0.790819940 C22 C -0.389898950 0.657537340 0.831530470 C23 C -0.503650490 0.547194610 0.091575550 C24 C -0.491712140 0.596563020 0.050857080 C25 C -0.124115250 0.549761000 0.276615760 C26 C -0.136050290 0.500389140 0.317319140 N1 N -0.181762260 0.494926180 0.352080120 N2 N -0.160659360 0.582229430 0.280088630 N3 N -0.385206050 0.620864390 0.764158230 N4 N -0.364111170 0.708169650 0.692164630 N5 N -0.476361830 0.532429860 0.171127990 N6 N -0.455259170 0.619732900 0.099141560 O1 O -0.402471850 0.651478670 0.916499170 O2 O -0.380591540 0.741979280 0.841877020 O3 O -0.534737770 0.523188350 0.056177190 O4 O -0.512849220 0.613684490 -0.018472540 O5 O -0.085451460 0.559262220 0.243977160 O6 O -0.107331490 0.468755420 0.318582630 H1 H -0.355763020 0.516309080 0.456425330 H2 H -0.270576950 0.484869340 0.419210510 H3 H -0.231912460 0.644827350 0.287301630 H4 H -0.423135010 0.504283450 0.325475750 H5 H -0.318661050 0.669805360 0.329848990 H6 H -0.375927420 0.550081930 0.632582620 H7 H -0.384467740 0.664243760 0.193574200 H8 H -0.337273500 0.710042230 0.500678390 H9 H -0.484636970 0.499832420 0.197154360 H10 H -0.447795830 0.652223520 0.071488400 H11 H -0.356362930 0.740941040 0.666387960 H12 H -0.393192310 0.588545030 0.792052460 H13 H -0.189106430 0.462206560 0.378659000 H14 H -0.152267660 0.614601800 0.253004860 #END data_TH5_00586 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 15.5547 _cell_length_b 16.3818 _cell_length_c 19.008 _cell_angle_alpha 90.0 _cell_angle_beta 139.7368 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.991419620 0.815084650 0.968511280 C2 C 1.298045520 0.702351900 1.035236730 C3 C 0.749547020 0.761356370 0.801939300 C4 C 0.661616280 0.695165230 0.751199750 C5 C 1.146417480 0.704342480 1.038433430 C6 C 0.708058630 0.618370260 0.801533740 C7 C 1.251607830 0.779147390 0.984906740 C8 C 0.842480690 0.607685610 0.902658000 C9 C 1.051443150 0.815915790 1.079878120 C10 C 1.151883880 0.818624660 0.961300400 C11 C 1.077372820 0.672958930 1.061665640 C12 C 0.928586300 0.673340200 0.952164890 C13 C 1.120376870 0.872956340 1.233689320 C14 C 0.882059400 0.750274370 0.901740920 C15 C 1.062391180 0.882595670 1.130960420 C16 C 1.099893350 0.781275920 0.988010070 C17 C 1.244812230 0.664950590 1.062017520 C18 C 1.155337320 0.728929850 1.231686540 C19 C 1.097974300 0.738982690 1.130305550 C20 C 1.166827790 0.796163250 1.284027180 C21 C 1.240041840 0.851362390 1.444920100 C22 C 1.189161170 0.935486560 1.389778830 C23 C 1.405751420 0.780697880 0.979278060 C24 C 1.456614230 0.696566870 1.034404260 C25 C 0.483012080 0.557965200 0.648699240 C26 C 0.432138580 0.642089730 0.593556320 N1 N 0.527131340 0.703006820 0.650619410 N2 N 0.617096090 0.554244150 0.748121620 N3 N 1.133832740 0.938137800 1.288716960 N4 N 1.223819830 0.789378480 1.386230680 N5 N 1.307392890 0.814077580 0.959712040 N6 N 1.397357220 0.665317860 1.057216540 O1 O 1.197288330 0.994835810 1.432256120 O2 O 1.290536270 0.840624170 1.533326910 O3 O 1.449138550 0.814874930 0.954994650 O4 O 1.542364530 0.660647610 1.056035750 O5 O 0.410371960 0.499487480 0.607556180 O6 O 0.317116620 0.653697370 0.506466390 H1 H 0.955310690 0.874798730 0.929374370 H2 H 0.712580050 0.820551050 0.762284030 H3 H 0.877416540 0.547984190 0.940926890 H4 H 1.116631410 0.878062300 0.922321370 H5 H 1.113489250 0.613245040 1.100803170 H6 H 1.026750210 0.942304950 1.092701250 H7 H 1.281463600 0.605494310 1.100968590 H8 H 1.191614410 0.669746590 1.271362020 H9 H 1.274866370 0.869522430 0.923350580 H10 H 1.431891230 0.609846270 1.093537670 H11 H 1.257814450 0.734301340 1.423598430 H12 H 1.100754670 0.993972470 1.253388980 H13 H 0.492136520 0.758095050 0.613265750 H14 H 0.649171370 0.498422210 0.783468230 #END data_TH5_00587 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.9459 _cell_length_b 15.5056 _cell_length_c 31.1263 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.032497550 0.650529210 0.893095750 C2 C -0.070190780 0.908539420 0.921156460 C3 C -0.098577450 0.546985170 0.856223630 C4 C -0.162126090 0.530227560 0.820750880 C5 C -0.009468590 0.798769280 0.872739510 C6 C -0.166612080 0.589095420 0.786621030 C7 C -0.065701660 0.849673630 0.955286520 C8 C -0.107556720 0.664783460 0.787928870 C9 C 0.137306430 0.664906200 0.871641910 C10 C -0.032837300 0.764831340 0.947972020 C11 C 0.024195170 0.759477950 0.829931450 C12 C -0.045045620 0.680819280 0.823062600 C13 C 0.319609960 0.646848310 0.859715100 C14 C -0.040549950 0.621844150 0.857253740 C15 C 0.229927800 0.626515120 0.882795380 C16 C -0.004973670 0.739796310 0.906930990 C17 C -0.041818360 0.882627910 0.879674880 C18 C 0.220955220 0.744317970 0.814503820 C19 C 0.132813720 0.723882970 0.837451280 C20 C 0.315126290 0.705720370 0.825587290 C21 C 0.502825560 0.689854650 0.811693150 C22 C 0.507737910 0.625365200 0.849079680 C23 C -0.128061140 0.960073410 1.006793210 C24 C -0.132988000 1.024557380 0.969403840 C25 C -0.292163990 0.497426460 0.747403330 C26 C -0.287255940 0.432942340 0.784792890 N1 N -0.222188470 0.455780910 0.818098270 N2 N -0.230880280 0.569816260 0.751984440 N3 N 0.414918010 0.610002730 0.869624480 N4 N 0.406232980 0.724049410 0.803514830 N5 N -0.094646620 0.878240740 0.996017130 N6 N -0.103333950 0.992273740 0.929903490 O1 O 0.587378790 0.590793270 0.859589670 O2 O 0.578369900 0.708997660 0.791051360 O3 O -0.151833970 0.979960360 1.042964300 O4 O -0.160877570 1.098164420 0.974423710 O5 O -0.345984600 0.485288810 0.716312670 O6 O -0.336995570 0.367084800 0.784854900 H1 H 0.035986340 0.604757010 0.919634880 H2 H -0.095661850 0.500991970 0.882475210 H3 H -0.111591150 0.709931850 0.761341130 H4 H -0.029645420 0.719767720 0.974615200 H5 H 0.020704430 0.805255230 0.803394530 H6 H 0.234237950 0.580858270 0.909159300 H7 H -0.045568870 0.928704020 0.853477710 H8 H 0.218323670 0.789809130 0.788030820 H9 H -0.091802160 0.836459340 1.020984190 H10 H -0.106980310 1.035508140 0.905576570 H11 H 0.404202830 0.766439680 0.778789770 H12 H 0.419365540 0.567374160 0.894192550 H13 H -0.219766900 0.412669340 0.842505710 H14 H -0.234929320 0.611719710 0.727096910 #END data_TH5_00588 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 10.4941 _cell_length_b 21.177 _cell_length_c 15.0006 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.249342620 0.953704440 0.135933970 C2 C 0.266797990 0.829581980 0.362906340 C3 C 0.221768380 1.073882740 0.166734890 C4 C 0.270283030 1.128625270 0.206751440 C5 C 0.358934590 0.905687320 0.262828160 C6 C 0.384900850 1.126186840 0.254622710 C7 C 0.152182300 0.832018260 0.315034210 C8 C 0.451121550 1.069003110 0.262529760 C9 C 0.362134910 0.932238310 0.079016500 C10 C 0.141216900 0.871615060 0.240589020 C11 C 0.461467300 0.949190850 0.224530760 C12 C 0.402558840 1.015198230 0.222829430 C13 C 0.471809170 0.897318940 -0.052882980 C14 C 0.287735180 1.017641340 0.174870110 C15 C 0.359191900 0.916147400 -0.010312680 C16 C 0.244110830 0.908129260 0.214870640 C17 C 0.370574280 0.866738690 0.336384510 C18 C 0.588542820 0.911260990 0.085479880 C19 C 0.476959660 0.929793090 0.126974760 C20 C 0.586425250 0.894876100 -0.005011060 C21 C 0.704840280 0.858775350 -0.138730050 C22 C 0.579282370 0.861449200 -0.191170890 C23 C 0.051854050 0.753673400 0.415941010 C24 C 0.177408980 0.751008830 0.468388750 C25 C 0.372255730 1.240468580 0.289748370 C26 C 0.246691010 1.243138590 0.237313190 N1 N 0.207593940 1.186509780 0.200606530 N2 N 0.429622720 1.181786370 0.293341040 N3 N 0.474122520 0.880611850 -0.142772050 N4 N 0.696150200 0.875877400 -0.050035820 N5 N 0.051423110 0.794248410 0.343792810 N6 N 0.273452310 0.789524760 0.436522770 O1 O 0.573617450 0.847701650 -0.269173380 O2 O 0.803782240 0.842811100 -0.173047400 O3 O -0.039610120 0.722379900 0.436695750 O4 O 0.190543160 0.717501470 0.532845440 O5 O 0.417063290 1.286589050 0.325173050 O6 O 0.186879150 1.291482190 0.229059860 H1 H 0.160218460 0.955598820 0.098711180 H2 H 0.132963420 1.076281610 0.129821600 H3 H 0.539765550 1.067626650 0.299735420 H4 H 0.052065920 0.873152010 0.203993720 H5 H 0.550587680 0.947292710 0.261757600 H6 H 0.270970800 0.917877670 -0.047978250 H7 H 0.458877550 0.864499800 0.373902050 H8 H 0.677772220 0.909208320 0.121931170 H9 H -0.031952130 0.795502000 0.309882640 H10 H 0.355610740 0.787263800 0.471756570 H11 H 0.779646000 0.873884810 -0.016341680 H12 H 0.392078750 0.882139900 -0.178214730 H13 H 0.124698570 1.189004270 0.166259760 H14 H 0.512272900 1.180761550 0.328124320 #END data_TH5_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 12.1324 _cell_length_b 11.3637 _cell_length_c 23.4736 _cell_angle_alpha 90.0 _cell_angle_beta 78.7252 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.779449460 0.254425860 0.361989090 C2 C 0.625196810 0.074453670 0.518764380 C3 C 0.653453700 0.301650620 0.287011760 C4 C 0.558104590 0.359121740 0.275351630 C5 C 0.661023100 0.247561810 0.459034710 C6 C 0.489813810 0.425334690 0.318867960 C7 C 0.693489940 0.008241280 0.475249670 C8 C 0.516798730 0.434142720 0.374090250 C9 C 0.842482250 0.355559650 0.384305210 C10 C 0.745767040 0.062355020 0.423330380 C11 C 0.653062540 0.376966150 0.442526090 C12 C 0.611055610 0.377136140 0.385228470 C13 C 0.999628390 0.480362340 0.390922560 C14 C 0.679471090 0.310805470 0.341633110 C15 C 0.954537530 0.384322930 0.365824260 C16 C 0.729437530 0.181229400 0.415440670 C17 C 0.609108150 0.194852420 0.510407940 C18 C 0.817890890 0.516809630 0.452905910 C19 C 0.774069480 0.421890230 0.427901820 C20 C 0.931340660 0.546570550 0.434441570 C21 C 1.090121610 0.678319400 0.443294440 C22 C 1.164928870 0.605788500 0.395622690 C23 C 0.659777170 -0.173289580 0.534786840 C24 C 0.584955300 -0.100757880 0.582454030 C25 C 0.361496920 0.478207570 0.252588140 C26 C 0.436302030 0.405665970 0.204919090 N1 N 0.528077550 0.352757660 0.221055630 N2 N 0.395787610 0.481019450 0.305352640 N3 N 1.112000800 0.513115440 0.373893690 N4 N 0.979717970 0.641367860 0.458198200 N5 N 0.707140470 -0.111258640 0.485418310 N6 N 0.574855700 0.017005450 0.569714160 O1 O 1.263001320 0.628669870 0.378564640 O2 O 1.125866390 0.761638990 0.465944640 O3 O 0.675690040 -0.277151810 0.540374660 O4 O 0.538520960 -0.144194600 0.627751590 O5 O 0.278679740 0.528925670 0.244225050 O6 O 0.415801370 0.395937030 0.156842870 H1 H 0.832551260 0.202938640 0.328153160 H2 H 0.705761640 0.250620030 0.253019730 H3 H 0.463374220 0.485618900 0.407471240 H4 H 0.798465160 0.010300990 0.389919630 H5 H 0.599959850 0.428445830 0.476364880 H6 H 1.008123520 0.333644700 0.332166030 H7 H 0.556080180 0.245311860 0.544369810 H8 H 0.765752570 0.568635080 0.486625350 H9 H 0.756224100 -0.160216880 0.454391300 H10 H 0.525298610 0.063675030 0.601532090 H11 H 0.931445940 0.690009580 0.489666380 H12 H 1.162357630 0.466125550 0.342513850 H13 H 0.576578790 0.305248370 0.189194180 H14 H 0.345665520 0.529150640 0.336337630 #END data_TH5_00590 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.3887 _cell_length_b 13.0909 _cell_length_c 31.4968 _cell_angle_alpha 90.0 _cell_angle_beta 131.0385 _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 0.397951850 0.830416230 0.262325320 C2 C 0.333400750 0.867974090 0.112353450 C3 C 0.219226480 0.699763600 0.258674260 C4 C 0.168635530 0.598400500 0.250397640 C5 C 0.429190720 0.776337590 0.195916790 C6 C 0.229850460 0.522910650 0.238140680 C7 C 0.272190750 0.943465580 0.124610880 C8 C 0.341716440 0.548705470 0.234145840 C9 C 0.574271960 0.818598490 0.308521130 C10 C 0.289821060 0.935079170 0.172886420 C11 C 0.511243190 0.690706680 0.239640620 C12 C 0.390992820 0.648932790 0.242373040 C13 C 0.831159830 0.853097180 0.396310710 C14 C 0.329669530 0.724558690 0.254653280 C15 C 0.671014900 0.873449260 0.358173320 C16 C 0.367866910 0.851964130 0.208195760 C17 C 0.412310800 0.784015030 0.148358730 C18 C 0.793512040 0.722400710 0.333644900 C19 C 0.635599400 0.742974770 0.296241350 C20 C 0.892377230 0.777612830 0.384052470 C21 C 1.160029900 0.809631670 0.473971880 C22 C 1.092969580 0.892324100 0.487399340 C23 C 0.170617210 1.041468040 0.039055290 C24 C 0.237658760 0.958764160 0.025624760 C25 C 0.066690220 0.389342210 0.233163640 C26 C -0.000377430 0.472040120 0.246586230 N1 N 0.057580080 0.569309170 0.253964600 N2 N 0.176158960 0.423075120 0.230220240 N3 N 0.933783940 0.906139870 0.446943930 N4 N 1.052371790 0.759917870 0.423196700 N5 N 0.194562340 1.025654250 0.087624710 N6 N 0.313146070 0.879422070 0.063883040 O1 O 1.174349990 0.941481810 0.530362870 O2 O 1.297274060 0.789885260 0.505753250 O3 O 0.101972530 1.114904460 0.009085160 O4 O 0.224851690 0.963291030 -0.015538190 O5 O 0.026018520 0.301233610 0.225742880 O6 O -0.096937450 0.452832190 0.250342610 H1 H 0.350353550 0.889116940 0.271855310 H2 H 0.171101920 0.757619740 0.268144690 H3 H 0.388358610 0.489687750 0.224636960 H4 H 0.241991800 0.993938200 0.181988950 H5 H 0.558838270 0.632010460 0.230107130 H6 H 0.624808250 0.932041670 0.368066760 H7 H 0.459259210 0.726000440 0.138486240 H8 H 0.842083380 0.664127650 0.324559330 H9 H 0.149733110 1.080777650 0.095924620 H10 H 0.356710830 0.825510610 0.054478040 H11 H 1.098280630 0.705633750 0.414927950 H12 H 0.891280550 0.960884080 0.456375960 H13 H 0.012289650 0.622989740 0.262779100 H14 H 0.219291050 0.367725500 0.221338950 #END data_TH5_00591 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 15.9916 _cell_length_b 18.9542 _cell_length_c 15.104 _cell_angle_alpha 90.0 _cell_angle_beta 132.9196 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.674921850 0.767801520 0.091093120 C2 C 0.797507330 0.602978190 0.007921890 C3 C 0.470277840 0.754060730 0.008519270 C4 C 0.394741350 0.713981630 0.005507280 C5 C 0.753632110 0.650371500 0.120053730 C6 C 0.431924130 0.651124830 0.071821750 C7 C 0.760328980 0.665835050 -0.058389570 C8 C 0.544680930 0.628280370 0.141214340 C9 C 0.774311690 0.778896850 0.226863430 C10 C 0.719576150 0.721222900 -0.035073450 C11 C 0.743737430 0.651471030 0.213821960 C12 C 0.618667600 0.668156340 0.143673780 C13 C 0.917192480 0.843371760 0.410777100 C14 C 0.581418200 0.731127510 0.077241380 C15 C 0.826550930 0.842293070 0.284879460 C16 C 0.716383880 0.713341410 0.053620550 C17 C 0.793975870 0.595441070 0.097623600 C18 C 0.900964110 0.716514870 0.417576370 C19 C 0.811565060 0.715926140 0.293298100 C20 C 0.954381030 0.780514900 0.477091250 C21 C 1.103388740 0.844032500 0.669767490 C22 C 1.062652940 0.912889140 0.597122680 C23 C 0.803838750 0.619930460 -0.177058580 C24 C 0.844556900 0.551069790 -0.104423650 C25 C 0.241231950 0.630498640 0.000954180 C26 C 0.200497240 0.699353020 -0.071698460 N1 N 0.281856450 0.734693250 -0.062282000 N2 N 0.353883230 0.612930510 0.066176020 N3 N 0.972799240 0.905817570 0.473701690 N4 N 1.044841820 0.784053820 0.602161500 N5 N 0.765357140 0.671027400 -0.146760760 N6 N 0.837385980 0.549267740 -0.018299510 O1 O 1.106483490 0.969037730 0.645115410 O2 O 1.181142760 0.842817850 0.778282740 O3 O 0.805588840 0.628425160 -0.254998220 O4 O 0.880217060 0.502191650 -0.121859120 O5 O 0.178719480 0.594527670 0.000622610 O6 O 0.104043830 0.720743500 -0.132569520 H1 H 0.646011690 0.816676920 0.039528590 H2 H 0.440636100 0.802641040 -0.043142470 H3 H 0.572603320 0.579543100 0.192215930 H4 H 0.690994510 0.769661670 -0.086925270 H5 H 0.772650380 0.602593690 0.265382120 H6 H 0.798420510 0.891248310 0.234391380 H7 H 0.822963370 0.546565210 0.148443430 H8 H 0.930410730 0.668153540 0.469756770 H9 H 0.738804710 0.716105870 -0.195384440 H10 H 0.864520670 0.503561980 0.028842880 H11 H 1.072640310 0.739091030 0.651268720 H12 H 0.946896510 0.951635560 0.427031510 H13 H 0.253763110 0.779965260 -0.110660250 H14 H 0.379493910 0.567424980 0.113583880 #END data_TH5_00592 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.5073 _cell_length_b 20.8279 _cell_length_c 45.6421 _cell_angle_alpha 90.0 _cell_angle_beta 149.7287 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.481353150 1.143300590 0.831286470 C2 C 0.487243040 1.343820620 0.809796190 C3 C 0.792365790 1.072572570 0.885803290 C4 C 1.011367470 1.061193050 0.937037360 C5 C 0.607803270 1.253634910 0.866726390 C6 C 1.149431860 1.101526280 0.985230450 C7 C 0.349173840 1.303488710 0.761602670 C8 C 1.068639710 1.153282210 0.982239250 C9 C 0.436409880 1.144267440 0.853557870 C10 C 0.340796030 1.237807410 0.766164270 C11 C 0.736869940 1.217946750 0.920477800 C12 C 0.852282380 1.164169320 0.931503470 C13 C 0.259610890 1.116720010 0.856694520 C14 C 0.713968100 1.123762400 0.883223670 C15 C 0.279723040 1.110440550 0.831014350 C16 C 0.469488420 1.213229660 0.818446240 C17 C 0.617081650 1.318515650 0.862603500 C18 C 0.555975940 1.191153390 0.927445740 C19 C 0.574718450 1.184675400 0.901836860 C20 C 0.397664210 1.157056380 0.904884870 C21 C 0.221903660 1.130543560 0.910377600 C22 C 0.070667270 1.086358580 0.857585830 C23 C 0.218405700 1.394565790 0.700660550 C24 C 0.369671360 1.438747450 0.753456890 C25 C 1.462451670 1.038930200 1.042949980 C26 C 1.311208450 0.994749780 0.990154640 N1 N 1.098663300 1.010290200 0.941944320 N2 N 1.366113900 1.088421520 1.035300620 N3 N 0.104468290 1.083716720 0.835695220 N4 N 0.371893580 1.161856340 0.929045850 N5 N 0.222905170 1.330718690 0.709936380 N6 N 0.490349550 1.408847980 0.803292030 O1 O -0.067632760 1.056212710 0.836912130 O2 O 0.209624000 1.137199680 0.933691340 O3 O 0.104100310 1.414564490 0.654451600 O4 O 0.381408840 1.495553460 0.751236180 O5 O 1.651989220 1.030703600 1.087820710 O6 O 1.374741440 0.949718740 0.991037600 H1 H 0.373994430 1.111939960 0.793811910 H2 H 0.686857090 1.041061020 0.848744880 H3 H 1.176886270 1.184216680 1.019793140 H4 H 0.233365310 1.207001240 0.728595500 H5 H 0.844222090 1.249311490 0.957949690 H6 H 0.172039950 1.079088780 0.793723920 H7 H 0.723400830 1.350153500 0.899647820 H8 H 0.662028140 1.222252020 0.964764080 H9 H 0.122396490 1.302191030 0.674756950 H10 H 0.589263060 1.438569200 0.837718770 H11 H 0.470420300 1.190799310 0.963868010 H12 H 0.003592570 1.054409420 0.800913130 H13 H 1.000936060 0.980755190 0.907496060 H14 H 1.467787800 1.117133290 1.070458450 #END data_TH5_00593 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 18.0198 _cell_length_b 18.0198 _cell_length_c 18.0198 _cell_angle_alpha 102.8046 _cell_angle_beta 102.8046 _cell_angle_gamma 102.8046 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.772936930 0.939886770 0.463452020 C2 C 0.929345640 1.034254210 0.701631980 C3 C 0.644143170 0.826973110 0.438877890 C4 C 0.572475050 0.802682130 0.456908630 C5 C 0.811179720 1.022403400 0.600938530 C6 C 0.550805730 0.855664180 0.511956490 C7 C 0.951016830 0.981274960 0.646584510 C8 C 0.600782910 0.932991540 0.549032860 C9 C 0.765208620 1.014401690 0.438912680 C10 C 0.902289740 0.948754960 0.568233250 C11 C 0.732834190 1.037941900 0.565330790 C12 C 0.671411010 0.956475510 0.530894350 C13 C 0.767716900 1.103336590 0.357132650 C14 C 0.693118700 0.903398180 0.475745770 C15 C 0.777286350 1.031997080 0.370841590 C16 C 0.832888930 0.969326880 0.545791880 C17 C 0.858924740 1.054772700 0.678388020 C18 C 0.733934240 1.138020110 0.480996980 C19 C 0.743502990 1.067481300 0.494061320 C20 C 0.746053140 1.156321360 0.412182550 C21 C 0.747615590 1.250467510 0.330458730 C22 C 0.771350100 1.192426240 0.270155320 C23 C 1.073843810 0.991024770 0.747797000 C24 C 1.050099930 1.049056600 0.808102160 C25 C 0.425446030 0.754320150 0.495133640 C26 C 0.449187080 0.696278410 0.434835530 N1 N 0.520961760 0.726336540 0.421465280 N2 N 0.478985650 0.828969030 0.528101360 N3 N 0.779160240 1.123953880 0.289501050 N4 N 0.737197230 1.226594730 0.396142690 N5 N 1.021575950 0.962533790 0.672298640 N6 N 0.979599680 1.065166990 0.778931110 O1 O 0.782312240 1.206081590 0.210206950 O2 O 0.738790630 1.312470540 0.320742750 O3 O 1.134029240 0.971928490 0.765550360 O4 O 1.090498420 1.078300580 0.876099650 O5 O 0.364231250 0.735600950 0.512237530 O6 O 0.407755710 0.629199890 0.401708860 H1 H 0.789788480 0.898690490 0.420649390 H2 H 0.660361100 0.785496460 0.396176200 H3 H 0.583453540 0.973540410 0.591559900 H4 H 0.919608650 0.907795730 0.526085150 H5 H 0.715988220 1.079139200 0.608137750 H6 H 0.794068160 0.991390220 0.327850160 H7 H 0.842695140 1.095842280 0.721464450 H8 H 0.717176940 1.179445840 0.523235710 H9 H 1.038009050 0.924357080 0.633212490 H10 H 0.964729900 1.103501920 0.819349550 H11 H 0.721566060 1.265444360 0.435351710 H12 H 0.794826980 1.086283650 0.249208280 H13 H 0.535816000 0.687404870 0.381597390 H14 H 0.462538450 0.866559420 0.567729890 #END data_TH5_00594 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.7644 _cell_length_b 8.6708 _cell_length_c 28.8055 _cell_angle_alpha 90.0 _cell_angle_beta 101.3412 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.146054280 0.885471620 0.082118890 C2 C 0.286323430 0.842362500 0.205684460 C3 C 0.144386450 0.685963010 0.014361720 C4 C 0.140408100 0.530982640 0.000308370 C5 C 0.192454320 0.765477110 0.157223910 C6 C 0.134413450 0.415352750 0.033070180 C7 C 0.292317500 0.957995250 0.172924080 C8 C 0.132392780 0.454581850 0.079919840 C9 C 0.089711550 0.904194390 0.103000130 C10 C 0.247989420 0.977156270 0.132074990 C11 C 0.134960500 0.671474260 0.142752240 C12 C 0.136351850 0.607825500 0.093491600 C13 C -0.002193080 1.019941090 0.114953660 C14 C 0.142356100 0.723664640 0.060670300 C15 C 0.047146020 1.019396520 0.092542640 C16 C 0.198459780 0.881316320 0.124403660 C17 C 0.235994230 0.745766790 0.197632120 C18 C 0.035153190 0.788029590 0.158103740 C19 C 0.083706880 0.788358900 0.135822610 C20 C -0.008185970 0.904318480 0.147717850 C21 C -0.103201840 1.018204140 0.161568370 C22 C -0.096635740 1.144866910 0.125677860 C23 C 0.389350510 1.042681890 0.221348510 C24 C 0.382786890 0.915999770 0.257234600 C25 C 0.132143160 0.211325040 -0.027612840 C26 C 0.138714900 0.337992450 -0.063501170 N1 N 0.142230460 0.486703410 -0.045917610 N2 N 0.130619130 0.262711920 0.017546420 N3 N -0.046369710 1.133349180 0.105697390 N4 N -0.057977530 0.909373810 0.169167970 N5 N 0.343116310 1.051431960 0.182365260 N6 N 0.331502510 0.827445120 0.245828550 O1 O -0.133015440 1.246937010 0.115802640 O2 O -0.145057020 1.014735010 0.181587380 O3 O 0.432028990 1.128154580 0.227043320 O4 O 0.420000430 0.895917560 0.292824060 O5 O 0.128603420 0.076588770 -0.038362020 O6 O 0.140656500 0.308786280 -0.104149070 H1 H 0.150716360 0.975384590 0.056645200 H2 H 0.149016050 0.774586750 -0.011277720 H3 H 0.127744570 0.364184500 0.105002900 H4 H 0.253063000 1.067019370 0.106937350 H5 H 0.130302390 0.581565510 0.168228280 H6 H 0.051362120 1.109434590 0.067234440 H7 H 0.231785440 0.656612330 0.223216940 H8 H 0.030091570 0.699059430 0.183522270 H9 H 0.348064560 1.135447200 0.159029710 H10 H 0.327795440 0.744446900 0.269805820 H11 H -0.062915980 0.826642540 0.192905440 H12 H -0.042648750 1.217618540 0.082118970 H13 H 0.146555710 0.568924850 -0.069974410 H14 H 0.126279470 0.177933630 0.040804400 #END data_TH5_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 20.1649 _cell_length_b 11.7652 _cell_length_c 23.1145 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.858781980 0.801191440 0.414320570 C2 C 1.058555390 0.881858810 0.363021350 C3 C 0.763318990 0.864116150 0.345635260 C4 C 0.734476140 0.857322020 0.290591150 C5 C 0.958879620 0.770227880 0.356713720 C6 C 0.763743150 0.789811110 0.247634080 C7 C 1.029290080 0.949367140 0.405979500 C8 C 0.821884540 0.729026720 0.259675660 C9 C 0.863347750 0.675896720 0.431361800 C10 C 0.964367600 0.926902880 0.424319850 C11 C 0.912947800 0.676248360 0.334819350 C12 C 0.850024540 0.736217330 0.314116570 C13 C 0.849965380 0.510746790 0.491590060 C14 C 0.820703870 0.803848470 0.357151640 C15 C 0.842076840 0.627781140 0.482700980 C16 C 0.929560700 0.837859820 0.399748520 C17 C 1.022930840 0.791811060 0.338357560 C18 C 0.900647250 0.492690940 0.396746240 C19 C 0.892669910 0.608263710 0.388328100 C20 C 0.879236400 0.443236710 0.448635180 C21 C 0.866805230 0.269844750 0.508703020 C22 C 0.834742250 0.343799870 0.555759110 C23 C 1.130670030 1.067578480 0.414501050 C24 C 1.162727360 0.993631320 0.367437630 C25 C 0.676242170 0.841798240 0.177009290 C26 C 0.644184290 0.915761040 0.224065810 N1 N 0.676667800 0.916335780 0.276707250 N2 N 0.733362250 0.785559920 0.193493130 N3 N 0.829394190 0.457976350 0.542529930 N4 N 0.886098950 0.327200020 0.459320600 N5 N 1.066552270 1.038042380 0.429312940 N6 N 1.123245200 0.907263710 0.346101050 O1 O 0.815679010 0.304339720 0.601011400 O2 O 0.874443130 0.168769370 0.514748270 O3 O 1.159756890 1.145853680 0.436783030 O4 O 1.218518860 1.010307600 0.350504700 O5 O 0.652899780 0.833809820 0.129086710 O6 O 0.594137050 0.969403040 0.215346000 H1 H 0.836026440 0.853686460 0.447723420 H2 H 0.740265060 0.916620220 0.378582940 H3 H 0.844143600 0.677014680 0.226115480 H4 H 0.942171500 0.979678460 0.457601760 H5 H 0.935707990 0.623757790 0.301417090 H6 H 0.819356110 0.679281400 0.516230270 H7 H 1.046046130 0.740062950 0.305133840 H8 H 0.923245500 0.439671200 0.363772120 H9 H 1.046079500 1.087527580 0.460377930 H10 H 1.145037100 0.859253320 0.315119540 H11 H 0.907144710 0.277353280 0.428699790 H12 H 0.808172290 0.505634960 0.573950300 H13 H 0.654967060 0.965456050 0.307284240 H14 H 0.753925790 0.737166680 0.162030430 #END data_TH5_00596 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 18.636 _cell_length_b 12.1631 _cell_length_c 28.8677 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.484004720 0.157730010 0.922914350 C2 C 0.564737090 0.488463250 0.912596610 C3 C 0.345410140 0.131903660 0.925228180 C4 C 0.279304010 0.147281950 0.903026830 C5 C 0.511342320 0.325905330 0.879979930 C6 C 0.276568750 0.198455350 0.859551860 C7 C 0.567475000 0.437289860 0.956070970 C8 C 0.339936300 0.234306890 0.838233500 C9 C 0.526755530 0.096170090 0.885907330 C10 C 0.541921360 0.329685960 0.961405530 C11 C 0.478943140 0.252438630 0.842454640 C12 C 0.404951800 0.218807020 0.860389060 C13 C 0.601783120 -0.046043450 0.854174480 C14 C 0.407692140 0.167539100 0.903942190 C15 C 0.565317630 0.000075580 0.891915250 C16 C 0.514083490 0.274640160 0.923533070 C17 C 0.536444080 0.432087960 0.874409140 C18 C 0.559851550 0.102479770 0.804921850 C19 C 0.524017770 0.147437790 0.842353970 C20 C 0.599052360 0.005133150 0.810700320 C21 C 0.676253170 -0.139066870 0.775955400 C22 C 0.679246720 -0.195126480 0.823579880 C23 C 0.622656460 0.602448460 0.991724270 C24 C 0.619651080 0.658511430 0.944100080 C25 C 0.144098840 0.179999440 0.856580060 C26 C 0.147094820 0.123948840 0.904206930 N1 N 0.214945710 0.112934230 0.922952210 N2 N 0.209646530 0.212065640 0.838735750 N3 N 0.641422670 -0.142755780 0.858341570 N4 N 0.636134960 -0.043616460 0.774125990 N5 N 0.596055450 0.496447260 0.993097540 N6 N 0.590757670 0.595573450 0.908881140 O1 O 0.712428090 -0.279027750 0.829928180 O2 O 0.706929910 -0.176274740 0.742625690 O3 O 0.646647720 0.648294310 1.025426340 O4 O 0.641130190 0.751069350 0.938126290 O5 O 0.088204120 0.194747280 0.836375810 O6 O 0.093695410 0.092008950 0.923684580 H1 H 0.486133240 0.117940600 0.956719530 H2 H 0.346936830 0.092193430 0.958877680 H3 H 0.337227180 0.273828960 0.804575680 H4 H 0.544284530 0.290822540 0.995210050 H5 H 0.476817520 0.292235010 0.808650830 H6 H 0.567776960 -0.040195660 0.925423150 H7 H 0.534573710 0.472449650 0.840904740 H8 H 0.558083860 0.141442350 0.771122360 H9 H 0.598388890 0.460567180 1.024707060 H10 H 0.589131390 0.633603830 0.877702420 H11 H 0.634657530 -0.007606120 0.742521160 H12 H 0.643896360 -0.180650440 0.889526490 H13 H 0.216068860 0.075860880 0.954344200 H14 H 0.206819080 0.248888330 0.807336070 #END data_TH5_00597 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 23.0021 _cell_length_b 23.0021 _cell_length_c 23.9765 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.322496910 0.247066550 0.662391160 C2 C 0.376560920 0.113557990 0.547733420 C3 C 0.398119270 0.282544300 0.735618110 C4 C 0.452469840 0.307919830 0.745819190 C5 C 0.374521250 0.212621240 0.579812710 C6 C 0.488088600 0.324421330 0.701097490 C7 C 0.340940830 0.097056450 0.592453380 C8 C 0.469394850 0.315562930 0.646128120 C9 C 0.294000390 0.292166830 0.624375170 C10 C 0.322068040 0.138739880 0.631034470 C11 C 0.388417050 0.277605470 0.579623520 C12 C 0.415691240 0.290487670 0.636434210 C13 C 0.219517220 0.357253370 0.591812070 C14 C 0.380007590 0.273957410 0.681236770 C15 C 0.239263790 0.316183270 0.630595850 C16 C 0.338837920 0.196089770 0.624614320 C17 C 0.393346090 0.171761070 0.541544980 C18 C 0.310534390 0.349198960 0.541103000 C19 C 0.329682490 0.308696830 0.579571240 C20 C 0.255133840 0.373752090 0.547088220 C21 C 0.180029080 0.441617990 0.511433950 C22 C 0.141011790 0.423542800 0.560425900 C23 C 0.341365550 -0.005826640 0.561472490 C24 C 0.380390930 0.012249410 0.512485730 C25 C 0.564455570 0.360185210 0.765574800 C26 C 0.525438470 0.342104140 0.814565700 N1 N 0.472813780 0.317538070 0.799813820 N2 N 0.541812790 0.349502840 0.713182110 N3 N 0.164731280 0.382791300 0.596140920 N4 N 0.233725300 0.414750070 0.509502850 N5 N 0.325310150 0.038683580 0.596985870 N6 N 0.394306720 0.070650020 0.510354630 O1 O 0.093043640 0.443709920 0.566991140 O2 O 0.164570710 0.476851150 0.477189440 O3 O 0.325980500 -0.055511630 0.568200870 O4 O 0.397524870 -0.022376920 0.478405880 O5 O 0.611546930 0.382144280 0.772671680 O6 O 0.540025750 0.348993720 0.862478770 H1 H 0.294800120 0.234234300 0.697164610 H2 H 0.370879180 0.269928360 0.770534870 H3 H 0.497301790 0.328492170 0.611806570 H4 H 0.294505260 0.125509120 0.665505880 H5 H 0.416113550 0.290433370 0.544848380 H6 H 0.211349540 0.303711010 0.665067310 H7 H 0.420927480 0.184079060 0.506777170 H8 H 0.337762300 0.362269590 0.506331630 H9 H 0.299599100 0.026112320 0.629065820 H10 H 0.420044510 0.081911260 0.477849400 H11 H 0.258952390 0.427097870 0.476992160 H12 H 0.138515770 0.371305020 0.628219590 H13 H 0.447576280 0.305838720 0.832537110 H14 H 0.568015730 0.361642460 0.681316040 #END data_TH5_00598 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.2719 _cell_length_b 12.0604 _cell_length_c 13.3362 _cell_angle_alpha 90.0 _cell_angle_beta 109.5512 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.751389560 0.843810430 0.926503870 C2 C 0.987946870 0.735190710 0.999141510 C3 C 0.710335340 1.025485400 0.816649900 C4 C 0.701939950 1.082490440 0.721890410 C5 C 0.856782450 0.757115090 0.880169950 C6 C 0.721993070 1.030706570 0.640610840 C7 C 0.967894030 0.786970390 1.080422060 C8 C 0.750464710 0.921865070 0.654007080 C9 C 0.704526870 0.738414270 0.885202690 C10 C 0.891710590 0.823969940 1.061153330 C11 C 0.788503140 0.747972540 0.776079320 C12 C 0.758571580 0.866208350 0.747786240 C13 C 0.609958300 0.595850260 0.873527020 C14 C 0.738480720 0.918085090 0.829211860 C15 C 0.647614800 0.693633150 0.920057250 C16 C 0.836693600 0.808990840 0.961596480 C17 C 0.931837940 0.720351800 0.898504330 C18 C 0.687746600 0.590004480 0.757423210 C19 C 0.724617950 0.686533900 0.803778710 C20 C 0.630014660 0.544061690 0.792252940 C21 C 0.533469340 0.394695530 0.776405750 C22 C 0.511500440 0.451425540 0.865440680 C23 C 1.102153770 0.766772250 1.206867380 C24 C 1.124123000 0.710058020 1.117823680 C25 C 0.685288210 1.197760560 0.526195170 C26 C 0.663326680 1.254490810 0.615237400 N1 N 0.673860490 1.190837810 0.705147840 N2 N 0.712707230 1.090526810 0.547698830 N3 N 0.552201630 0.547253360 0.905678040 N4 N 0.591056070 0.446928890 0.748240640 N5 N 1.025568210 0.799999960 1.179296450 N6 N 1.064411660 0.699687090 1.021848270 O1 O 0.462090540 0.414397760 0.897589590 O2 O 0.502352440 0.310416860 0.734366220 O3 O 1.148832550 0.781024310 1.294572390 O4 O 1.189106930 0.677072280 1.131339830 O5 O 0.678906390 1.244139010 0.443473050 O6 O 0.638655390 1.348137400 0.606704070 H1 H 0.735798280 0.884074380 0.989706560 H2 H 0.694641490 1.066327240 0.879073850 H3 H 0.765820980 0.882537470 0.590594810 H4 H 0.876792480 0.863955490 1.124620390 H5 H 0.804100150 0.707706820 0.712882190 H6 H 0.631653530 0.733067110 0.982919000 H7 H 0.947964920 0.680162660 0.836133370 H8 H 0.702837980 0.549257580 0.694455850 H9 H 1.011954460 0.837242030 1.238780210 H10 H 1.079760390 0.662153040 0.963937660 H11 H 0.604909700 0.408588710 0.689469340 H12 H 0.537095500 0.583702530 0.964297430 H13 H 0.659148380 1.229328580 0.763137890 H14 H 0.726948210 1.054224790 0.488294170 #END data_TH5_00599 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.1295 _cell_length_b 17.1252 _cell_length_c 22.6382 _cell_angle_alpha 90.0 _cell_angle_beta 108.1877 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.700479270 0.769680590 0.531791180 C2 C 0.861655570 0.544079970 0.616305580 C3 C 0.880741290 0.891035650 0.592892570 C4 C 1.059858850 0.929941430 0.620146600 C5 C 0.919708630 0.656665930 0.560898940 C6 C 1.237314910 0.896915990 0.617807940 C7 C 0.684197460 0.577103220 0.618642580 C8 C 1.235839550 0.824949310 0.588214580 C9 C 0.704849180 0.757210080 0.465372220 C10 C 0.624565960 0.650418500 0.591877120 C11 C 1.028899620 0.708558800 0.527463200 C12 C 1.058400500 0.786943650 0.561438420 C13 C 0.583779180 0.759807670 0.353599030 C14 C 0.880623270 0.820029580 0.563780200 C15 C 0.556091100 0.775014040 0.411129160 C16 C 0.741932210 0.689749890 0.563241400 C17 C 0.979673730 0.584335020 0.587199440 C18 C 0.911174560 0.708921460 0.406448360 C19 C 0.882623100 0.724122170 0.463028900 C20 C 0.761228360 0.726777320 0.351259800 C21 C 0.644748000 0.727917410 0.235938890 C22 C 0.450357240 0.764098130 0.238501410 C23 C 0.616029930 0.462588980 0.675852190 C24 C 0.810440030 0.426415950 0.673297140 C25 C 1.430378090 1.008653950 0.675816170 C26 C 1.235983090 1.044829000 0.678382360 N1 N 1.068265940 1.001621410 0.650067690 N2 N 1.412023060 0.937646420 0.645538580 N3 N 0.438650570 0.776628280 0.297550700 N4 N 0.782393800 0.712640710 0.293019410 N5 N 0.571448580 0.534999570 0.648064860 N6 N 0.915199480 0.471026030 0.643533010 O1 O 0.317785510 0.780287850 0.191996230 O2 O 0.674138170 0.713977620 0.187299230 O3 O 0.510384050 0.429717830 0.700486210 O4 O 0.866774700 0.363412650 0.695809080 O5 O 1.587583950 1.040362920 0.698761070 O6 O 1.231233220 1.106672900 0.703470800 H1 H 0.562492330 0.795358250 0.533609580 H2 H 0.744195190 0.917108070 0.594960640 H3 H 1.374034810 0.799889950 0.586665080 H4 H 0.486929960 0.675464570 0.593943370 H5 H 1.166883200 0.682875810 0.525646840 H6 H 0.418167680 0.800595250 0.412425410 H7 H 1.116775240 0.558250630 0.585643240 H8 H 1.047980730 0.683363290 0.404123140 H9 H 0.442912110 0.558100130 0.650116580 H10 H 1.042968820 0.446435360 0.642213400 H11 H 0.909735980 0.688809320 0.290589190 H12 H 0.309699310 0.800492540 0.298499140 H13 H 0.941309620 1.026193130 0.652138440 H14 H 1.541358620 0.914525950 0.644225770 #END data_TH5_00600 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.3552 _cell_length_b 18.2306 _cell_length_c 12.6462 _cell_angle_alpha 90.0 _cell_angle_beta 68.1622 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.392128980 0.263395440 0.025658510 C2 C 0.098202210 0.333662910 -0.053486770 C3 C 0.379050220 0.135361440 0.120696610 C4 C 0.365998760 0.059400010 0.113361400 C5 C 0.271946120 0.262029220 -0.090379150 C6 C 0.353055560 0.029062260 0.016887000 C7 C 0.111146610 0.364002730 0.042984560 C8 C 0.353146680 0.074654290 -0.072351180 C9 C 0.495956730 0.279172490 -0.084376720 C10 C 0.205237390 0.343081310 0.072716270 C11 C 0.368173670 0.207249560 -0.152888350 C12 C 0.366071040 0.149567330 -0.064412810 C13 C 0.682692900 0.328110590 -0.202489490 C14 C 0.379040000 0.179959750 0.032234970 C15 C 0.595006270 0.318603260 -0.094689090 C16 C 0.284912630 0.292422450 0.006268080 C17 C 0.179335640 0.282369840 -0.120333140 C18 C 0.569102690 0.257904180 -0.287739030 C19 C 0.482988850 0.248782320 -0.181026670 C20 C 0.669747040 0.297777610 -0.298965000 C21 C 0.861627670 0.346794170 -0.425224620 C22 C 0.875807410 0.380024910 -0.319540310 C23 C -0.067325910 0.439273990 0.085513410 C24 C -0.081512290 0.406032390 -0.020162650 C25 C 0.338971840 -0.096625750 0.096010730 C26 C 0.353141290 -0.063391150 0.201698750 N1 N 0.365389050 0.011992060 0.200093520 N2 N 0.340314200 -0.046776530 0.013210890 N3 N 0.784236410 0.367358020 -0.217625670 N4 N 0.759156040 0.308600740 -0.404513790 N5 N 0.028374860 0.414828860 0.107005600 N6 N 0.003305420 0.356061590 -0.079877680 O1 O 0.961198850 0.414707830 -0.325752180 O2 O 0.935214630 0.353781180 -0.519479690 O3 O -0.135356910 0.483610490 0.145185430 O4 O -0.161369910 0.422667440 -0.048524350 O5 O 0.327475780 -0.161768520 0.086571230 O6 O 0.353438320 -0.100844180 0.280317090 H1 H 0.402191890 0.286986950 0.100673810 H2 H 0.389013420 0.158291040 0.195750130 H3 H 0.343064840 0.050614430 -0.146657280 H4 H 0.214455030 0.366895780 0.147567790 H5 H 0.358103490 0.183661670 -0.227902520 H6 H 0.605887510 0.342309780 -0.020549720 H7 H 0.168517270 0.259215890 -0.194846210 H8 H 0.559939790 0.234649400 -0.362965150 H9 H 0.036575780 0.437214660 0.176911630 H10 H -0.007192960 0.334623720 -0.149297770 H11 H 0.751048000 0.287017820 -0.474963820 H12 H 0.794818760 0.389591710 -0.148740750 H13 H 0.374631500 0.033102060 0.270306620 H14 H 0.330876850 -0.069483950 -0.055915490 #END data_TH5_00601 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 17.3122 _cell_length_b 17.3122 _cell_length_c 17.3122 _cell_angle_alpha 98.2205 _cell_angle_beta 98.2205 _cell_angle_gamma 98.2205 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.230662520 0.598480440 0.746329060 C2 C 0.236912850 0.433629690 0.536979250 C3 C 0.293293380 0.745490490 0.751821010 C4 C 0.293261340 0.814339020 0.717989290 C5 C 0.183823600 0.538104080 0.607886750 C6 C 0.238644050 0.814875930 0.650051780 C7 C 0.291528030 0.433090260 0.604916500 C8 C 0.184003480 0.746564330 0.615873670 C9 C 0.144736990 0.580230510 0.758826550 C10 C 0.292122410 0.485501060 0.674706380 C11 C 0.129581530 0.599473110 0.620595430 C12 C 0.184447230 0.678867700 0.649644960 C13 C 0.037501210 0.548646830 0.829373430 C14 C 0.239162190 0.678330340 0.717706220 C15 C 0.118885720 0.564305830 0.827773940 C16 C 0.238538690 0.537565160 0.675946360 C17 C 0.182831320 0.486579160 0.538758100 C18 C 0.009594340 0.565371230 0.691827730 C19 C 0.090020450 0.580765360 0.690765480 C20 C -0.017116360 0.549178100 0.761434990 C21 C -0.130207000 0.516656870 0.830975070 C22 C -0.070375790 0.516072080 0.905397880 C23 C 0.348796150 0.325362150 0.535010760 C24 C 0.288971380 0.325958030 0.460584980 C25 C 0.291868010 0.955088800 0.647150290 C26 C 0.351703310 0.954498600 0.721569610 N1 N 0.346543270 0.883621190 0.749993670 N2 N 0.240743410 0.884661300 0.618388800 N3 N 0.008293140 0.532250210 0.897307100 N4 N -0.097509290 0.533276390 0.765699010 N5 N 0.344237020 0.379423210 0.600464840 N6 N 0.238435690 0.380463230 0.468863450 O1 O -0.091074360 0.502385840 0.966451470 O2 O -0.200750910 0.503471780 0.830030540 O3 O 0.396280710 0.280635530 0.535812730 O4 O 0.286620640 0.281734870 0.399378170 O5 O 0.290010550 1.013213140 0.616277310 O6 O 0.399702230 1.012128810 0.752693470 H1 H 0.273131320 0.598060810 0.799154730 H2 H 0.335820470 0.745701640 0.804414860 H3 H 0.141974520 0.747606170 0.563283520 H4 H 0.334646910 0.484604010 0.726969720 H5 H 0.087114690 0.599887620 0.567766770 H6 H 0.160672320 0.563749130 0.880690860 H7 H 0.140795060 0.486512750 0.485840870 H8 H -0.033179000 0.565635910 0.639560460 H9 H 0.384025190 0.378339910 0.649056280 H10 H 0.199348390 0.380163830 0.419333600 H11 H -0.137661100 0.533454470 0.717107590 H12 H 0.047023920 0.531651340 0.946833920 H13 H 0.386350970 0.884131390 0.799048690 H14 H 0.201663780 0.885950720 0.569329690 #END data_TH5_00602 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.944 _cell_length_b 8.3545 _cell_length_c 29.7451 _cell_angle_alpha 90.0 _cell_angle_beta 117.1139 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.405888450 0.729608060 0.585866030 C2 C 0.295679760 0.940947940 0.646982090 C3 C 0.411639130 0.876973330 0.511090450 C4 C 0.426789310 1.016633000 0.493373430 C5 C 0.386160240 0.926826680 0.637262580 C6 C 0.450086860 1.149051350 0.525415050 C7 C 0.272382830 0.808527460 0.614942280 C8 C 0.458256820 1.141950200 0.575206540 C9 C 0.464667550 0.692284070 0.632950070 C10 C 0.306333600 0.735067150 0.593988250 C11 C 0.449005060 0.974676820 0.645166240 C12 C 0.443183920 1.003645630 0.592384620 C13 C 0.548203050 0.532611420 0.690186370 C14 C 0.419845390 0.870986790 0.560285390 C15 C 0.494431560 0.546909110 0.645302270 C16 C 0.362820720 0.794169210 0.605163850 C17 C 0.352953360 1.000050570 0.658103740 C18 C 0.541047740 0.811874620 0.709421500 C19 C 0.488006400 0.824939890 0.665050810 C20 C 0.571498690 0.665025330 0.722229860 C21 C 0.658697810 0.506643140 0.782723610 C22 C 0.633177290 0.361587840 0.747622220 C23 C 0.178031980 0.816863740 0.623470450 C24 C 0.203550880 0.961936400 0.658565590 C25 C 0.458317750 1.305394470 0.457938450 C26 C 0.432791630 1.160339500 0.422836900 N1 N 0.419406010 1.028995000 0.444133450 N2 N 0.464535510 1.285508580 0.506201820 N3 N 0.579985220 0.388869830 0.704419580 N4 N 0.625111080 0.645374260 0.766493560 N5 N 0.215217050 0.753761620 0.604913400 N6 N 0.260348380 1.010268680 0.666982270 O1 O 0.658092740 0.233153670 0.757349540 O2 O 0.704879930 0.499063270 0.821689460 O3 O 0.128905410 0.762471530 0.613009000 O4 O 0.175681960 1.028420370 0.677337830 O5 O 0.471874600 1.427782410 0.444062830 O6 O 0.425075910 1.161882450 0.379715270 H1 H 0.387772100 0.626642080 0.560952070 H2 H 0.393638050 0.775135580 0.485979250 H3 H 0.476322320 1.245127680 0.599701360 H4 H 0.287881480 0.632627770 0.569229340 H5 H 0.467117540 1.077642660 0.670080930 H6 H 0.476782610 0.443670450 0.620760450 H7 H 0.370572030 1.102620250 0.682952960 H8 H 0.559465000 0.913641580 0.734490360 H9 H 0.197796070 0.658225650 0.581842630 H10 H 0.276573150 1.105991630 0.690182530 H11 H 0.642488890 0.739937600 0.790011310 H12 H 0.563713750 0.292187080 0.681660930 H13 H 0.402619410 0.934344910 0.420549150 H14 H 0.481403320 1.382099680 0.528895290 #END data_TH5_00603 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.2827 _cell_length_b 13.4418 _cell_length_c 32.5588 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.776754940 0.501412080 0.637366600 C2 C 0.622978600 0.309549280 0.548794960 C3 C 0.753366840 0.456845440 0.714658310 C4 C 0.769426760 0.387193800 0.746100360 C5 C 0.765313170 0.348462910 0.596929470 C6 C 0.819811120 0.295965970 0.737501820 C7 C 0.572596010 0.400777550 0.557392050 C8 C 0.854185080 0.274293230 0.697452140 C9 C 0.892048590 0.513364480 0.620391270 C10 C 0.619122470 0.466103270 0.585971110 C11 C 0.870001320 0.332574960 0.621452670 C12 C 0.838012590 0.343457610 0.666602640 C13 C 1.052511800 0.599853430 0.597610030 C14 C 0.787539150 0.434851180 0.675216900 C15 C 0.946405400 0.601861230 0.613397860 C16 C 0.714838330 0.439855090 0.605542920 C17 C 0.719943770 0.283548020 0.568766810 C18 C 1.047222610 0.419313640 0.596187520 C19 C 0.942523220 0.421971970 0.611775660 C20 C 1.102893880 0.508626660 0.589008720 C21 C 1.270655850 0.593506250 0.565128660 C22 C 1.215462940 0.693441330 0.574549650 C23 C 0.423534360 0.364945350 0.508171250 C24 C 0.478721870 0.265002910 0.498756120 C25 C 0.803469490 0.242560080 0.810162130 C26 C 0.748267470 0.342493560 0.819580760 N1 N 0.736523880 0.405612290 0.786372720 N2 N 0.834123310 0.228890880 0.769716320 N3 N 1.110919780 0.686860690 0.589997210 N4 N 1.208515770 0.510140600 0.573333700 N5 N 0.476239500 0.423585930 0.536806710 N6 N 0.573842180 0.246868670 0.520150280 O1 O 1.260750400 0.771916220 0.568781170 O2 O 1.361931470 0.588723960 0.551518460 O3 O 0.339996160 0.389989530 0.491596150 O4 O 0.441155070 0.206777050 0.474340900 O5 O 0.818696370 0.180665240 0.836408160 O6 O 0.717493380 0.363852860 0.853672970 H1 H 0.737576460 0.572348360 0.644051510 H2 H 0.714283610 0.527247730 0.721641040 H3 H 0.893102200 0.203453220 0.691122460 H4 H 0.579463060 0.536543060 0.592405470 H5 H 0.909173900 0.261637270 0.614765380 H6 H 0.908142580 0.672879370 0.619951370 H7 H 0.758292430 0.212749200 0.561888420 H8 H 1.086961560 0.349092500 0.589423760 H9 H 0.438917570 0.489209150 0.542695050 H10 H 0.609282790 0.180730230 0.513624710 H11 H 1.245963880 0.444836440 0.566973320 H12 H 1.075597290 0.753312550 0.596054650 H13 H 0.700004440 0.471169130 0.793050630 H14 H 0.870383390 0.162695300 0.763977200 #END data_TH5_00604 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 35.8745 _cell_length_b 25.6176 _cell_length_c 12.0721 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.765513010 0.898149930 0.710750540 C2 C 0.870067780 0.815657870 0.711677930 C3 C 0.707000680 0.848382310 0.782133020 C4 C 0.689593560 0.822147330 0.869868020 C5 C 0.820717580 0.862617500 0.802590050 C6 C 0.708041710 0.816516130 0.971531910 C7 C 0.851620750 0.821290380 0.610013900 C8 C 0.743916620 0.837112530 0.985565930 C9 C 0.775381570 0.950432180 0.764272350 C10 C 0.817494230 0.847789570 0.604921590 C11 C 0.799655790 0.887727950 0.898900970 C12 C 0.760893360 0.862946990 0.898540470 C13 C 0.778887370 1.043826770 0.782066830 C14 C 0.742411550 0.868589300 0.796693540 C15 C 0.767893750 0.999549280 0.722257470 C16 C 0.802236680 0.868259160 0.700742810 C17 C 0.854408900 0.836519350 0.808360170 C18 C 0.804812570 0.988282000 0.925683230 C19 C 0.793864350 0.944791100 0.866118310 C20 C 0.797337770 1.038196040 0.883726570 C21 C 0.801811020 1.134200060 0.906832530 C22 C 0.781600590 1.140368260 0.795466700 C23 C 0.901630960 0.773158790 0.511540790 C24 C 0.921837580 0.766984300 0.622912930 C25 C 0.654465890 0.768367440 1.051705730 C26 C 0.634257890 0.774532630 0.940333850 N1 N 0.653938440 0.801039320 0.859592330 N2 N 0.689675050 0.790129940 1.056528520 N3 N 0.772025770 1.094217000 0.743482500 N4 N 0.807768280 1.083309300 0.940410780 N5 N 0.868216940 0.799917450 0.515943900 N6 N 0.903952930 0.789010520 0.712878750 O1 O 0.774666840 1.182690900 0.756612260 O2 O 0.811708780 1.171383690 0.960766900 O3 O 0.914229280 0.755751370 0.426488000 O4 O 0.951268220 0.744427250 0.630649740 O5 O 0.640402400 0.746016010 1.129191040 O6 O 0.603359860 0.757312970 0.925027430 H1 H 0.751169170 0.902528620 0.631698150 H2 H 0.692476220 0.852529180 0.703771970 H3 H 0.757954280 0.832538480 1.064600520 H4 H 0.803440940 0.851931810 0.525804320 H5 H 0.814001980 0.883347510 0.977949180 H6 H 0.753627170 1.004338070 0.643643070 H7 H 0.868917380 0.831944730 0.886640270 H8 H 0.819111790 0.984353040 1.004459750 H9 H 0.855223130 0.803676220 0.441926850 H10 H 0.917599970 0.784631150 0.785694220 H11 H 0.821113460 1.079862370 1.013942720 H12 H 0.758727750 1.098902120 0.670183880 H13 H 0.640268530 0.804791030 0.786656780 H14 H 0.702646960 0.785753680 1.130426840 #END data_TH5_00605 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 20.2296 _cell_length_b 13.1907 _cell_length_c 21.0846 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.191571860 0.542402280 0.665407350 C2 C 0.289587810 0.596520720 0.487355640 C3 C 0.113648090 0.683841940 0.708054640 C4 C 0.057367390 0.743710220 0.698155300 C5 C 0.194246300 0.552129900 0.549615940 C6 C 0.020129410 0.732300910 0.642541820 C7 C 0.326826590 0.607926640 0.542968110 C8 C 0.039134300 0.661013800 0.596768790 C9 C 0.163689670 0.435448880 0.657444720 C10 C 0.297408360 0.591260540 0.602223810 C11 C 0.122655630 0.521286840 0.562481980 C12 C 0.094750430 0.602240210 0.606918090 C13 C 0.143038230 0.260991680 0.684111250 C14 C 0.132054950 0.613668730 0.662632690 C15 C 0.172071490 0.354666130 0.698475500 C16 C 0.231551820 0.563558780 0.605329110 C17 C 0.222890650 0.568434110 0.490937970 C18 C 0.097563450 0.331831090 0.587188540 C19 C 0.126386270 0.424017250 0.601729500 C20 C 0.105804200 0.249579600 0.628495940 C21 C 0.082768430 0.069225030 0.653383600 C22 C 0.123558720 0.081725500 0.714306640 C23 C 0.426850090 0.654195880 0.481393220 C24 C 0.386054320 0.641710100 0.420471300 C25 C -0.058588270 0.865832450 0.676546410 C26 C -0.017792370 0.878336470 0.737466550 N1 N 0.036652080 0.815555150 0.742398010 N2 N -0.035482470 0.793455520 0.634666860 N3 N 0.149943940 0.177150860 0.723830520 N4 N 0.077818110 0.155043110 0.616093960 N5 N 0.393003590 0.635962340 0.537168460 N6 N 0.320868850 0.613858860 0.429439500 O1 O 0.131774180 0.012683670 0.751055600 O2 O 0.056991550 -0.010225550 0.639382860 O3 O 0.484413240 0.678265000 0.480249600 O4 O 0.409627000 0.655389100 0.368572490 O5 O -0.107341600 0.916005670 0.666297750 O6 O -0.032553230 0.938934550 0.777969790 H1 H 0.220528560 0.551273010 0.708649960 H2 H 0.142129400 0.693270250 0.751270000 H3 H 0.009964950 0.652782500 0.553881420 H4 H 0.326673890 0.600297920 0.644987160 H5 H 0.093703340 0.512417330 0.519236570 H6 H 0.200799850 0.362697230 0.741650890 H7 H 0.194503690 0.559804710 0.447600260 H8 H 0.068646160 0.322193620 0.544258600 H9 H 0.420526480 0.644488100 0.576915830 H10 H 0.294606870 0.605918780 0.388867860 H11 H 0.050790750 0.145646900 0.576110930 H12 H 0.176699420 0.184233670 0.764166840 H13 H 0.063053670 0.824667050 0.782789580 H14 H -0.062867220 0.786082060 0.594741670 #END data_TH5_00606 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 25.5517 _cell_length_b 10.8307 _cell_length_c 21.9436 _cell_angle_alpha 90.0 _cell_angle_beta 145.5191 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.730696630 0.649739250 0.369082210 C2 C 1.005260010 0.501349800 0.651816010 C3 C 0.655552030 0.641519930 0.189259930 C4 C 0.625533910 0.568742820 0.111500890 C5 C 0.840500670 0.479094750 0.483718050 C6 C 0.634897500 0.440011130 0.122890830 C7 C 0.995897120 0.630080450 0.640429030 C8 C 0.674291510 0.383922460 0.212053150 C9 C 0.678533170 0.591828730 0.372428500 C10 C 0.908129400 0.683352760 0.549961990 C11 C 0.748027220 0.411493400 0.390163250 C12 C 0.703738500 0.456443450 0.288422360 C13 C 0.582655480 0.586130740 0.369920660 C14 C 0.694356240 0.585407650 0.277010680 C15 C 0.626317010 0.653376880 0.365487250 C16 C 0.831120820 0.608057980 0.472308930 C17 C 0.926865410 0.425750970 0.572749790 C18 C 0.645061230 0.395783540 0.388290730 C19 C 0.687916190 0.462864520 0.383843080 C20 C 0.592023870 0.457400550 0.381318110 C21 C 0.493626420 0.445501050 0.379253860 C22 C 0.483366510 0.586519930 0.366772330 C23 C 1.165288600 0.659046410 0.813180940 C24 C 1.175546330 0.518024710 0.825650330 C25 C 0.564420650 0.416811610 -0.047163410 C26 C 0.554170020 0.557833070 -0.059636050 N1 N 0.585964920 0.620602660 0.021545270 N2 N 0.604104740 0.371232270 0.043609510 N3 N 0.529242490 0.643596690 0.363292470 N4 N 0.547393530 0.394227250 0.385375250 N5 N 1.075751420 0.701718020 0.721042340 N6 N 1.093887950 0.452350230 0.743105270 O1 O 0.438280800 0.642885530 0.360500850 O2 O 0.457075120 0.384380920 0.383361560 O3 O 1.231142840 0.727214510 0.879549000 O4 O 1.249947220 0.468703310 0.902400010 O5 O 0.539429390 0.351026630 -0.112394130 O6 O 0.520647260 0.609539350 -0.135252520 H1 H 0.723417800 0.749837690 0.360228680 H2 H 0.647984100 0.741095350 0.179679300 H3 H 0.681224480 0.284194500 0.220108600 H4 H 0.901640910 0.783106710 0.541919880 H5 H 0.755313340 0.311395980 0.399024710 H6 H 0.618623430 0.753002590 0.356652810 H7 H 0.934872400 0.326201000 0.582341850 H8 H 0.651873290 0.296106630 0.397103720 H9 H 1.070079950 0.794825750 0.713934100 H10 H 1.101738770 0.359535380 0.752437880 H11 H 0.553519370 0.301229160 0.393583760 H12 H 0.521847530 0.736521030 0.355053470 H13 H 0.578759860 0.713455430 0.012231550 H14 H 0.610412740 0.278161690 0.050738120 #END data_TH5_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 12.4404 _cell_length_b 40.6267 _cell_length_c 12.4644 _cell_angle_alpha 90.0 _cell_angle_beta 51.5274 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.646363600 0.655460870 0.382323550 C2 C 0.821346400 0.561557620 0.190437190 C3 C 0.739955890 0.684568620 0.495245090 C4 C 0.853094360 0.698077960 0.478690340 C5 C 0.827738520 0.620685870 0.195156490 C6 C 0.982830080 0.697963230 0.349435010 C7 C 0.691609800 0.561672070 0.319689050 C8 C 0.999563710 0.684338150 0.236600540 C9 C 0.649139970 0.674265970 0.274399390 C10 C 0.629836520 0.591543820 0.386825710 C11 C 0.886467560 0.655248070 0.143108130 C12 C 0.887353550 0.671055430 0.253848680 C13 C 0.559917770 0.706468470 0.183629720 C14 C 0.757382790 0.671170980 0.383337130 C15 C 0.540032690 0.690288610 0.294035350 C16 C 0.697768870 0.620800600 0.324643480 C17 C 0.889450090 0.591314740 0.128179490 C18 C 0.799631930 0.690056240 0.035388340 C19 C 0.779108930 0.674150100 0.144908600 C20 C 0.689650070 0.706351930 0.054372300 C21 C 0.603758830 0.739542830 -0.045235210 C22 C 0.461641450 0.739669470 0.096359610 C23 C 0.678935490 0.500729230 0.320860330 C24 C 0.821064390 0.500603650 0.179273550 C25 C 1.087567160 0.725684040 0.441682520 C26 C 0.945448600 0.725807340 0.583279020 N1 N 0.841181460 0.711885120 0.588068890 N2 N 1.092497710 0.711662430 0.337684870 N3 N 0.453452630 0.722987120 0.197849000 N4 N 0.704762680 0.722760260 -0.052543390 N5 N 0.627612060 0.531494960 0.377779780 N6 N 0.878923520 0.531273310 0.127396660 O1 O 0.364417540 0.753428610 0.116756870 O2 O 0.624939740 0.753201320 -0.142795240 O3 O 0.617045960 0.475615460 0.377768820 O4 O 0.877593770 0.475385190 0.118229750 O5 O 1.187467510 0.737072830 0.423343340 O6 O 0.926947380 0.737295800 0.682912090 H1 H 0.545483850 0.655549330 0.482827890 H2 H 0.639965900 0.684782240 0.595740850 H3 H 1.100433850 0.684372710 0.136983780 H4 H 0.529378900 0.591359940 0.486861070 H5 H 0.987346560 0.655156980 0.042603100 H6 H 0.439194220 0.690527060 0.393677540 H7 H 0.989849340 0.590953660 0.028098830 H8 H 0.899647430 0.690113800 -0.065088900 H9 H 0.533880260 0.531186460 0.471082500 H10 H 0.972571480 0.530799710 0.034029140 H11 H 0.797856150 0.722890970 -0.146483990 H12 H 0.359173990 0.723282580 0.290586860 H13 H 0.748133090 0.712141810 0.682045190 H14 H 1.186819190 0.711757070 0.244980160 #END data_TH5_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 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.0364 _cell_length_b 18.7324 _cell_length_c 35.4231 _cell_angle_alpha 90.0 _cell_angle_beta 41.2464 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.305775240 1.232252700 0.081832250 C2 C 0.668191460 1.358797630 -0.036244150 C3 C 0.255838910 1.160052430 0.158971310 C4 C 0.232097600 1.161250900 0.205538430 C5 C 0.438799000 1.337572740 0.056042920 C6 C 0.231213330 1.226365270 0.225322510 C7 C 0.669075410 1.293685230 -0.056029180 C8 C 0.254073530 1.290348830 0.198559120 C9 C 0.198198500 1.283881680 0.101662520 C10 C 0.553852220 1.250360590 -0.019406760 C11 C 0.304140300 1.352761320 0.118446250 C12 C 0.277428220 1.288681390 0.152624450 C13 C 0.015080380 1.324930720 0.121199360 C14 C 0.278311350 1.223449430 0.132805360 C15 C 0.107856360 1.271670580 0.101456050 C16 C 0.439685270 1.272341780 0.036222700 C17 C 0.552082660 1.380657280 0.020184390 C18 C 0.106095080 1.401969150 0.141038650 C19 C 0.197315310 1.349115040 0.121480480 C20 C 0.014201480 1.390046880 0.140979680 C21 C -0.174601230 1.435403010 0.162049530 C22 C -0.173635190 1.364072040 0.140379090 C23 C 0.905561460 1.312523600 -0.152087260 C24 C 0.904597350 1.383849610 -0.130411700 C25 C 0.183576240 1.165297660 0.301209130 C26 C 0.184555670 1.093966860 0.279533420 N1 N 0.208899600 1.098909610 0.233441030 N2 N 0.207188920 1.225044520 0.271765050 N3 N -0.078129130 1.315375720 0.121910230 N4 N -0.079827980 1.441516580 0.160225640 N5 N 0.786771730 1.274057410 -0.112474380 N6 N 0.785055680 1.400191650 -0.074149810 O1 O -0.251172590 1.351805470 0.139660290 O2 O -0.252958820 1.482557730 0.179393950 O3 O 1.003588070 1.291877880 -0.200392250 O4 O 1.001825610 1.422623340 -0.160655820 O5 O 0.163553710 1.168511130 0.341172960 O6 O 0.165362870 1.037751290 0.301434670 H1 H 0.306465180 1.181622370 0.066447260 H2 H 0.256306410 1.109360710 0.143992200 H3 H 0.253178830 1.340467210 0.214208400 H4 H 0.555594930 1.200053130 -0.035147130 H5 H 0.303460260 1.403392850 0.133826990 H6 H 0.107693730 1.221452190 0.086233730 H7 H 0.552453650 1.431161320 0.035074190 H8 H 0.104573390 1.452565320 0.156439820 H9 H 0.788925830 1.227179740 -0.127373170 H10 H 0.785935240 1.447351320 -0.060471770 H11 H -0.081681030 1.488809610 0.174641710 H12 H -0.078701270 1.268626860 0.107751490 H13 H 0.209252270 1.051474880 0.219630790 H14 H 0.206248490 1.271652220 0.286532990 #END data_TH5_00609 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.7739 _cell_length_b 18.7591 _cell_length_c 12.9667 _cell_angle_alpha 90.0 _cell_angle_beta 82.9239 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.443700800 0.328750150 0.119224900 C2 C 0.261281840 0.505867340 0.286067810 C3 C 0.687077060 0.328954830 0.090014870 C4 C 0.799246320 0.329545090 0.134413920 C5 C 0.374109720 0.394962630 0.278327060 C6 C 0.796743430 0.330446470 0.242751670 C7 C 0.263780160 0.504965300 0.177731540 C8 C 0.682069010 0.330760780 0.306803390 C9 C 0.376989360 0.264063940 0.172030680 C10 C 0.321926590 0.448592550 0.119551550 C11 C 0.439067390 0.330419070 0.319727640 C12 C 0.571803430 0.330176710 0.262336990 C13 C 0.264810850 0.152912530 0.183782540 C14 C 0.574310890 0.329272230 0.153803420 C15 C 0.322629850 0.208508150 0.123681460 C16 C 0.376615410 0.394059660 0.169794700 C17 C 0.316924640 0.450396980 0.336342650 C18 C 0.317608270 0.210314750 0.340468590 C19 C 0.374477450 0.264967880 0.280564880 C20 C 0.262299720 0.153815870 0.292120450 C21 C 0.146565770 0.039283380 0.309303170 C22 C 0.149312670 0.038295110 0.190623960 C23 C 0.147571270 0.619234060 0.180642430 C24 C 0.144844440 0.620225640 0.299321320 C25 C 1.028484940 0.330791700 0.227835080 C26 C 1.031226520 0.329810030 0.109155040 N1 N 0.915422040 0.329269770 0.073686940 N2 N 0.910574400 0.331017180 0.283551580 N3 N 0.208636110 0.095661130 0.138976420 N4 N 0.203767600 0.097412610 0.348843720 N5 N 0.207264560 0.561245910 0.130976600 N6 N 0.202415180 0.562990200 0.340839050 O1 O 0.102712350 -0.009425930 0.146148360 O2 O 0.097696810 -0.007620390 0.363698220 O3 O 0.100660250 0.666017240 0.134543590 O4 O 0.095675440 0.667839100 0.352095830 O5 O 1.123081350 0.331345880 0.268978760 O6 O 1.128107010 0.329553750 0.051421790 H1 H 0.445643940 0.328050190 0.034984790 H2 H 0.690049900 0.328255990 0.006060370 H3 H 0.681167980 0.331461270 0.390578400 H4 H 0.323344510 0.448406500 0.035722790 H5 H 0.437118360 0.331123710 0.403968190 H6 H 0.324057280 0.207297150 0.039869600 H7 H 0.314465650 0.451604800 0.420243830 H8 H 0.315146430 0.210503060 0.424387880 H9 H 0.208317140 0.561326680 0.052795360 H10 H 0.199868630 0.564375940 0.419124120 H11 H 0.201215910 0.097326280 0.427155060 H12 H 0.209697760 0.094274870 0.060819900 H13 H 0.918720430 0.328631660 -0.004676440 H14 H 0.910259660 0.331672490 0.361656240 #END data_TH5_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 80.6003 _cell_length_b 10.8509 _cell_length_c 22.5045 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.421614060 0.869559550 0.530740070 C2 C 0.468926790 0.685412590 0.530584470 C3 C 0.405481450 0.879654200 0.430671440 C4 C 0.397959520 0.815172460 0.383933160 C5 C 0.439082860 0.685301710 0.530570710 C6 C 0.397959220 0.685983830 0.383818110 C7 C 0.468927250 0.814599910 0.530701670 C8 C 0.405481280 0.621142110 0.430440130 C9 C 0.412880570 0.814518730 0.584879430 C10 C 0.453879180 0.879266960 0.530751710 C11 C 0.421613740 0.630467820 0.530527340 C12 C 0.412877420 0.685510200 0.476392600 C13 C 0.397964230 0.814051310 0.677458510 C14 C 0.412877410 0.814932350 0.476508470 C15 C 0.405485510 0.878888760 0.630833190 C16 C 0.439083280 0.814722590 0.530686660 C17 C 0.453878290 0.620751210 0.530518510 C18 C 0.405486380 0.620379680 0.630607190 C19 C 0.412880770 0.685096290 0.584765630 C20 C 0.397964880 0.684863310 0.677346020 C21 C 0.382588020 0.678335320 0.772764170 C22 C 0.382587830 0.819855250 0.772888460 C23 C 0.499689980 0.820760440 0.530734750 C24 C 0.499689490 0.679238800 0.530600810 C25 C 0.382586550 0.680185490 0.288378960 C26 C 0.382588050 0.821706820 0.288502700 N1 N 0.390334250 0.875888580 0.336653220 N2 N 0.390333890 0.625632920 0.336429470 N3 N 0.390337710 0.874406190 0.724843500 N4 N 0.390339550 0.624149420 0.724626620 N5 N 0.484185870 0.875129540 0.530763140 N6 N 0.484185000 0.624876710 0.530541420 O1 O 0.376238900 0.878656060 0.812344140 O2 O 0.376236700 0.619235210 0.812110690 O3 O 0.512392480 0.879710690 0.530809380 O4 O 0.512391500 0.620283560 0.530556410 O5 O 0.376242470 0.621383990 0.248913050 O6 O 0.376246710 0.880812050 0.249136790 H1 H 0.421614680 0.970012950 0.530830390 H2 H 0.405412540 0.979661440 0.430335380 H3 H 0.405412610 0.521138150 0.429923870 H4 H 0.454017050 0.979272560 0.530840420 H5 H 0.421614460 0.530014430 0.530437490 H6 H 0.405416340 0.978892920 0.631346490 H7 H 0.454015490 0.520745480 0.530430570 H8 H 0.405418470 0.520372280 0.630946630 H9 H 0.484383670 0.968420350 0.530850610 H10 H 0.484381970 0.531585830 0.530454960 H11 H 0.390240420 0.530856030 0.725157680 H12 H 0.390239490 0.967694850 0.725540560 H13 H 0.390237800 0.969182020 0.336118090 H14 H 0.390235200 0.532344210 0.335730980 #END data_TH5_00611 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 15.2684 _cell_length_b 8.4988 _cell_length_c 21.7855 _cell_angle_alpha 90.0 _cell_angle_beta 91.5976 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.714136330 0.889617420 0.232203030 C2 C 0.612593280 0.489982860 0.131797740 C3 C 0.713994540 0.875690410 0.351547760 C4 C 0.742719010 0.797888820 0.405126290 C5 C 0.725038930 0.622258100 0.191638010 C6 C 0.796498120 0.664777930 0.401237220 C7 C 0.558815310 0.623093720 0.135684580 C8 C 0.821606670 0.609326810 0.343765630 C9 C 0.800645840 0.923577710 0.201111240 C10 C 0.588570360 0.756478300 0.167806870 C11 C 0.813665560 0.643265890 0.225004810 C12 C 0.792958080 0.686816420 0.291116490 C13 C 0.909477720 1.077987890 0.150799710 C14 C 0.739083230 0.820169800 0.295012690 C15 C 0.827708350 1.066691770 0.178114800 C16 C 0.671163080 0.755608400 0.195533240 C17 C 0.696185660 0.490112300 0.160027700 C18 C 0.935318300 0.800331730 0.170326090 C19 C 0.854521270 0.790225160 0.197212880 C20 C 0.963254460 0.944875930 0.146906530 C21 C 1.077955380 1.097810300 0.094871600 C22 C 1.019043890 1.243627460 0.099134420 C23 C 0.440398550 0.492988970 0.074172360 C24 C 0.499307830 0.347163800 0.069919180 C25 C 0.802740910 0.635553600 0.514557060 C26 C 0.743822180 0.781364170 0.518817040 N1 N 0.719345930 0.848920030 0.463247380 N2 N 0.823521970 0.591064690 0.455714050 N3 N 0.939896280 1.219366540 0.126903400 N4 N 1.044068380 0.961506850 0.119359670 N5 N 0.476151000 0.617774080 0.106909670 N6 N 0.580328900 0.359925860 0.099375690 O1 O 1.040805440 1.370139790 0.079498000 O2 O 1.148802760 1.102847550 0.071693730 O3 O 0.368027570 0.497396170 0.050461850 O4 O 0.476011860 0.230073360 0.042671830 O5 O 0.828782100 0.565343230 0.559649550 O6 O 0.720768560 0.832624530 0.567458360 H1 H 0.672318250 0.993119740 0.235225540 H2 H 0.672382670 0.978633260 0.355065250 H3 H 0.863252410 0.506180930 0.341262420 H4 H 0.546421090 0.858909180 0.170541800 H5 H 0.855478890 0.539758110 0.221979230 H6 H 0.786580000 1.170446540 0.180896930 H7 H 0.737299430 0.386461720 0.156740670 H8 H 0.977447500 0.697998960 0.167079950 H9 H 0.436573830 0.713024890 0.109318160 H10 H 0.618419820 0.262924580 0.096174900 H11 H 1.083625450 0.866408370 0.116217460 H12 H 0.901780390 1.316512580 0.129377210 H13 H 0.680523210 0.944882360 0.466785240 H14 H 0.862378740 0.494790840 0.453636260 #END data_TH5_00612 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.399 _cell_length_b 34.6038 _cell_length_c 12.4623 _cell_angle_alpha 90.0 _cell_angle_beta 141.2635 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.281499960 0.901035160 0.690907120 C2 C 0.177905060 0.815048930 0.328660920 C3 C 0.256906890 0.887073140 0.861479440 C4 C 0.276958410 0.862822120 0.975765550 C5 C 0.296234990 0.839481430 0.615558780 C6 C 0.335840240 0.829706710 1.040657150 C7 C 0.119024970 0.848164500 0.263767930 C8 C 0.374729400 0.820807080 0.991326470 C9 C 0.386650900 0.910207480 0.791346090 C10 C 0.149190430 0.877074610 0.375920340 C11 C 0.390472880 0.839747740 0.811000920 C12 C 0.354569260 0.844898320 0.878467980 C13 C 0.523634580 0.949859330 0.915902040 C14 C 0.295582660 0.878074020 0.813461840 C15 C 0.425118150 0.946424900 0.820649390 C16 C 0.237247400 0.872656480 0.550549230 C17 C 0.267015900 0.810807640 0.505776560 C18 C 0.542939600 0.880160340 0.950483820 C19 C 0.445638590 0.877032170 0.856350140 C20 C 0.582514530 0.916744070 0.980783700 C21 C 0.726471460 0.956066150 1.112224830 C22 C 0.661969820 0.992342390 1.041144450 C23 C -0.005692360 0.824533700 -0.035002320 C24 C 0.058804660 0.788254700 0.036087370 C25 C 0.319373310 0.812429340 1.210952920 C26 C 0.254863870 0.848704390 1.139855770 N1 N 0.239809970 0.870554180 1.028295090 N2 N 0.353870390 0.806404770 1.153996940 N3 N 0.566052530 0.985664120 0.949151330 N4 N 0.680110500 0.921514650 1.074831190 N5 N 0.030963770 0.851174190 0.086708250 N6 N 0.145026570 0.787026530 0.212413110 O1 O 0.693382920 1.024342830 1.064525870 O2 O 0.811626560 0.957845110 1.194849190 O3 O -0.082889960 0.829238270 -0.186704060 O4 O 0.035335350 0.762732130 -0.056385350 O5 O 0.338262550 0.790830940 1.309570390 O6 O 0.219999360 0.857325960 1.179225830 H1 H 0.235714300 0.926784700 0.640445340 H2 H 0.211242860 0.912638560 0.811997590 H3 H 0.420222360 0.795101700 1.042304270 H4 H 0.103063880 0.902596490 0.324364670 H5 H 0.436253640 0.813997240 0.861449810 H6 H 0.380168930 0.972242460 0.770996900 H7 H 0.312052920 0.785060460 0.554688470 H8 H 0.589148850 0.854708040 1.001280080 H9 H -0.012335990 0.874927110 0.037948180 H10 H 0.186762510 0.762950270 0.257378830 H11 H 0.723539100 0.897864220 1.122516970 H12 H 0.524438390 1.009840520 0.903112180 H13 H 0.197153160 0.894363760 0.982489930 H14 H 0.396263840 0.782389350 1.201929030 #END data_TH5_00613 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 31.7961 _cell_length_b 31.7961 _cell_length_c 13.4188 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.177265830 0.374932000 0.227956270 C2 C 0.136895950 0.387484770 0.532751890 C3 C 0.119597110 0.377036580 0.090390710 C4 C 0.087115980 0.399637190 0.044425630 C5 C 0.152978070 0.415899150 0.371047250 C6 C 0.076697260 0.440008690 0.078378490 C7 C 0.147315900 0.347113730 0.498801300 C8 C 0.098747860 0.457821200 0.158333640 C9 C 0.213917240 0.405897000 0.220808030 C10 C 0.160644300 0.341215100 0.400254340 C11 C 0.157983750 0.449648080 0.290794760 C12 C 0.130760210 0.435296570 0.203274150 C13 C 0.284078930 0.429555600 0.184027800 C14 C 0.141198320 0.394852430 0.169258590 C15 C 0.253910190 0.397438110 0.185593530 C16 C 0.163415910 0.375455030 0.337034360 C17 C 0.139793860 0.422001380 0.468193410 C18 C 0.233064170 0.478221330 0.253543830 C19 C 0.203480380 0.446341250 0.254825660 C20 C 0.273661470 0.469926250 0.217986830 C21 C 0.345492440 0.496203290 0.181653640 C22 C 0.356904750 0.451978560 0.144456350 C23 C 0.131235340 0.315936460 0.663901580 C24 C 0.119816780 0.360161400 0.701091100 C25 C 0.020454280 0.446824970 -0.048688290 C26 C 0.031865410 0.402598140 -0.085877080 N1 N 0.064349130 0.383146170 -0.035314990 N2 N 0.044165990 0.461350890 0.030456940 N3 N 0.324836170 0.422716070 0.149295260 N4 N 0.304656360 0.500919730 0.215082670 N5 N 0.143970860 0.313688370 0.565583970 N6 N 0.123789580 0.391892880 0.631353370 O1 O 0.391525090 0.443610990 0.113293730 O2 O 0.370602730 0.524681410 0.181463850 O3 O 0.129151680 0.285436960 0.717254400 O4 O 0.108215080 0.366506200 0.785423560 O5 O -0.007325330 0.467262580 -0.086315010 O6 O 0.013589970 0.386186980 -0.154480570 H1 H 0.185367500 0.343539990 0.201558020 H2 H 0.127414320 0.345807190 0.063530840 H3 H 0.090432930 0.489094540 0.184042680 H4 H 0.168634980 0.309832390 0.374716930 H5 H 0.149881680 0.481038870 0.317200450 H6 H 0.262297500 0.366295500 0.159136060 H7 H 0.131655280 0.453122630 0.495221770 H8 H 0.225323050 0.509581240 0.279663890 H9 H 0.151390880 0.284347490 0.542138470 H10 H 0.116157290 0.420858490 0.656938620 H11 H 0.297598160 0.530229900 0.239357050 H12 H 0.332824940 0.393718800 0.124535390 H13 H 0.071510110 0.354021570 -0.060651200 H14 H 0.036282470 0.490535290 0.054149030 #END data_TH5_00614 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.5141 _cell_length_b 20.2205 _cell_length_c 24.1797 _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 0.284061180 0.336909490 0.668911680 C2 C 0.355783140 0.521367740 0.749718160 C3 C 0.083732880 0.304373670 0.659054540 C4 C -0.017439250 0.320450540 0.638177120 C5 C 0.297529110 0.457522160 0.671379850 C6 C -0.031883550 0.378791750 0.607764850 C7 C 0.370231270 0.463027340 0.780129930 C8 C 0.054828210 0.421117940 0.598199690 C9 C 0.352911730 0.339513680 0.616737540 C10 C 0.348093210 0.401605790 0.755865970 C11 C 0.257329670 0.444883080 0.612627670 C12 C 0.154407730 0.404874620 0.618956620 C13 C 0.481011350 0.301717020 0.549637690 C14 C 0.168878550 0.346427280 0.649422910 C15 C 0.423639490 0.291601080 0.598679460 C16 C 0.312000790 0.399076300 0.701846910 C17 C 0.319183500 0.518350310 0.695008930 C18 C 0.394746190 0.408345860 0.537826470 C19 C 0.338444710 0.397961430 0.586271060 C20 C 0.466573320 0.360059790 0.519227280 C21 C 0.597928420 0.323827570 0.448636690 C22 C 0.613747510 0.259916610 0.481951060 C23 C 0.430977680 0.526107130 0.862299270 C24 C 0.415140710 0.590018050 0.828985630 C25 C -0.224618850 0.354755740 0.594763940 C26 C -0.208797290 0.290847800 0.628083230 N1 N -0.105924890 0.279809400 0.646697020 N2 N -0.133906490 0.392824600 0.587785180 N3 N 0.553275780 0.255028040 0.529595550 N4 N 0.525310010 0.368048040 0.470687160 N5 N 0.406777460 0.468360600 0.834418160 N6 N 0.378798630 0.581373320 0.775505060 O1 O 0.674864550 0.217184720 0.467280310 O2 O 0.645852050 0.334335140 0.406206600 O3 O 0.462385640 0.526679980 0.909503580 O4 O 0.433341710 0.643837120 0.848437460 O5 O -0.310514410 0.370312600 0.576128670 O6 O -0.281513610 0.253163950 0.637212380 H1 H 0.295294890 0.291545810 0.692560160 H2 H 0.094057510 0.259090560 0.682543690 H3 H 0.042787870 0.466160920 0.574606670 H4 H 0.359542500 0.356738260 0.779769550 H5 H 0.246099370 0.490249590 0.588982530 H6 H 0.435405930 0.246263090 0.621911730 H7 H 0.308272080 0.563806750 0.671826900 H8 H 0.384160390 0.453335880 0.513977200 H9 H 0.417600990 0.426653490 0.856896930 H10 H 0.368746880 0.623925580 0.754061890 H11 H 0.515729280 0.409926990 0.448280660 H12 H 0.564557020 0.212648130 0.551113620 H13 H -0.096732590 0.237511930 0.668591500 H14 H -0.145574300 0.434783020 0.565750780 #END data_TH5_00615 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.9306 _cell_length_b 10.5451 _cell_length_c 24.0351 _cell_angle_alpha 90.0 _cell_angle_beta 69.1853 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.889052980 0.081570150 0.610440670 C2 C 1.106248120 0.405111320 0.566575890 C3 C 0.884530780 -0.054734800 0.701555480 C4 C 0.864075730 -0.059836560 0.762807160 C5 C 0.938395690 0.299268510 0.625770240 C6 C 0.829787630 0.049327560 0.797830970 C7 C 1.140535040 0.295950420 0.531550790 C8 C 0.815922090 0.163708100 0.771639450 C9 C 0.780105100 0.135262680 0.609171140 C10 C 1.073077440 0.187890020 0.543852030 C11 C 0.825596480 0.283603090 0.675259250 C12 C 0.836295360 0.167905850 0.711153670 C13 C 0.618829010 0.147945420 0.581626580 C14 C 0.870643270 0.058543780 0.676066790 C15 C 0.717295890 0.086960350 0.578002800 C16 C 0.972745540 0.189909080 0.590682820 C17 C 1.004465300 0.406332110 0.613939600 C18 C 0.648689420 0.305408110 0.648080610 C19 C 0.745756460 0.244627110 0.644256470 C20 C 0.584544250 0.257114140 0.616646750 C21 C 0.416695900 0.275287750 0.589899440 C22 C 0.454255450 0.155700690 0.551534640 C23 C 1.315148520 0.399952190 0.468886530 C24 C 1.277592750 0.519531510 0.507259110 C25 C 0.821445580 -0.067578510 0.888877080 C26 C 0.859015460 -0.187161150 0.850508920 N1 N 0.876811910 -0.171558270 0.790726210 N2 N 0.810393180 0.039907320 0.858572120 N3 N 0.552455180 0.103225390 0.551118430 N4 N 0.486042800 0.314704610 0.618956020 N5 N 1.242403620 0.298966200 0.484891230 N6 N 1.175981120 0.510429010 0.552736110 O1 O 0.401270580 0.111242500 0.523816890 O2 O 0.332410400 0.330445150 0.594152080 O3 O 1.402210860 0.395240210 0.427712810 O4 O 1.333372150 0.614438770 0.498059350 O5 O 0.803056700 -0.068178970 0.941761080 O6 O 0.871938400 -0.287387330 0.871425890 H1 H 0.915715910 -0.003310760 0.583205850 H2 H 0.911039840 -0.139785610 0.674842800 H3 H 0.789351570 0.247667300 0.799150900 H4 H 1.100394340 0.103873780 0.516467340 H5 H 0.798940670 0.368489060 0.702491130 H6 H 0.743093770 0.002509640 0.550766340 H7 H 0.978694570 0.491325280 0.640778650 H8 H 0.621408040 0.389975840 0.675062450 H9 H 1.268271570 0.220840050 0.459205170 H10 H 1.152332340 0.589957080 0.577639080 H11 H 0.460212830 0.393618940 0.644064780 H12 H 0.576149000 0.024479900 0.525642850 H13 H 0.901545360 -0.251169720 0.766007640 H14 H 0.785593140 0.117952920 0.884438910 #END data_TH5_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,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 19.2177 _cell_length_b 15.4886 _cell_length_c 11.9073 _cell_angle_alpha 90.0 _cell_angle_beta 113.0064 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.041153110 0.314486550 0.074793310 C2 C 0.133669950 0.378062760 0.457187850 C3 C 0.055648640 0.155900780 0.014927240 C4 C 0.040503730 0.068287510 0.024191350 C5 C 0.038489740 0.315015550 0.278444770 C6 C -0.000417830 0.042804020 0.093591410 C7 C 0.174590280 0.403549070 0.387788580 C8 C -0.026235150 0.104906750 0.153802810 C9 C -0.038095390 0.353695320 0.029178050 C10 C 0.147099440 0.384525000 0.262892000 C11 C -0.034580570 0.267324570 0.203234530 C12 C -0.011034760 0.191238800 0.144177560 C13 C -0.143836980 0.439148840 -0.098993230 C14 C 0.029959440 0.216768450 0.074650020 C15 C -0.070055150 0.408801360 -0.069069600 C16 C 0.079484810 0.340545970 0.208920400 C17 C 0.065213370 0.333526330 0.401766000 C18 C -0.151937990 0.357816840 0.069808330 C19 C -0.079090370 0.328168580 0.098706010 C20 C -0.184756930 0.413670720 -0.029588930 C21 C -0.295669610 0.500552430 -0.158463410 C22 C -0.250842530 0.528465090 -0.234490160 C23 C 0.274607490 0.469747010 0.568780770 C24 C 0.229783790 0.441820410 0.644808470 C25 C 0.008555630 -0.111441820 0.044857630 C26 C 0.053388870 -0.083526040 -0.031159510 N1 N 0.065095300 0.004325970 -0.034146140 N2 N -0.014174020 -0.045039600 0.100292670 N3 N -0.178705870 0.494788120 -0.197075750 N4 N -0.257972840 0.445435660 -0.062626040 N5 N 0.242408570 0.447713070 0.446689320 N6 N 0.163137260 0.398349550 0.581122720 O1 O -0.277160540 0.576472750 -0.320739060 O2 O -0.359337820 0.525293480 -0.181386920 O3 O 0.333766520 0.508221290 0.613208960 O4 O 0.251603360 0.457018720 0.752580030 O5 O -0.005590250 -0.186260700 0.055061740 O6 O 0.076601930 -0.135087990 -0.084277920 H1 H 0.072973250 0.334303690 0.020831770 H2 H 0.087372840 0.174944610 -0.039031470 H3 H -0.057862660 0.084495630 0.207295010 H4 H 0.179216090 0.404542030 0.209993810 H5 H -0.066396760 0.247510820 0.257203860 H6 H -0.038865200 0.428917770 -0.123386530 H7 H 0.033973190 0.314090960 0.456311930 H8 H -0.184100610 0.338488390 0.122945940 H9 H 0.272586450 0.466538120 0.397755510 H10 H 0.134217390 0.380359200 0.632421320 H11 H -0.288224660 0.427600350 -0.013360620 H12 H -0.149854660 0.513758390 -0.248039150 H13 H 0.094726110 0.021743210 -0.084581720 H14 H -0.043652180 -0.064427440 0.150076880 #END data_TH5_00617 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.7659 _cell_length_b 12.1683 _cell_length_c 24.236 _cell_angle_alpha 90.0 _cell_angle_beta 121.205 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.814882990 0.999160760 0.933088550 C2 C 0.493044020 1.107522270 0.932268110 C3 C 0.855623360 0.788600310 0.939747840 C4 C 0.814016570 0.684695690 0.911966710 C5 C 0.594220580 1.029581800 0.880876340 C6 C 0.700869290 0.674056830 0.854285090 C7 C 0.606190080 1.118165090 0.989948790 C8 C 0.629209020 0.767310790 0.824325460 C9 C 0.808684840 1.063486890 0.877293360 C10 C 0.713892560 1.084194020 0.992933930 C11 C 0.605478560 0.979472200 0.826336470 C12 C 0.670963720 0.869548740 0.852074240 C13 C 0.880030680 1.181103310 0.823753700 C14 C 0.784316690 0.880207050 0.909859440 C15 C 0.900636230 1.127114370 0.879594390 C16 C 0.707571000 1.040241270 0.938661650 C17 C 0.487477030 1.062899100 0.877509240 C18 C 0.674222210 1.105836780 0.764173570 C19 C 0.695331460 1.052832500 0.819507750 C20 C 0.766881340 1.170471310 0.766073240 C21 C 0.835131280 1.291197790 0.708185210 C22 C 0.959080020 1.302847880 0.771372300 C23 C 0.507197240 1.199025800 1.045618300 C24 C 0.383247100 1.187357520 0.982432170 C25 C 0.726171220 0.472026040 0.853768080 C26 C 0.850115310 0.483679680 0.916958850 N1 N 0.882264390 0.589725910 0.940102230 N2 N 0.663082070 0.569116090 0.828365860 N3 N 0.969578420 1.246222900 0.823435060 N4 N 0.750389200 1.225630360 0.711699900 N5 N 0.607425100 1.162995150 1.043224650 N6 N 0.388247460 1.142387690 0.931488050 O1 O 1.041121130 1.357764910 0.774927100 O2 O 0.813917460 1.336392980 0.659095890 O3 O 0.515726630 1.237077650 1.093786850 O4 O 0.288508850 1.215675420 0.977960740 O5 O 0.687201450 0.383956270 0.828377740 O6 O 0.914402290 0.405317690 0.944218610 H1 H 0.902861960 1.007435710 0.977940540 H2 H 0.943350230 0.795936490 0.984408320 H3 H 0.541757270 0.758174090 0.779684460 H4 H 0.801013300 1.092788300 1.037822470 H5 H 0.517495170 0.971201520 0.781486620 H6 H 0.988555240 1.135886250 0.923999230 H7 H 0.399422900 1.055024140 0.833093640 H8 H 0.586960250 1.098149140 0.719276590 H9 H 0.688462490 1.171200990 1.085216830 H10 H 0.305870590 1.135214060 0.890174710 H11 H 0.669155950 1.218728100 0.669691460 H12 H 1.051757650 1.254686890 0.864734780 H13 H 0.964160490 0.596110710 0.981775400 H14 H 0.581570710 0.560135630 0.786727740 #END data_TH5_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,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 24.2147 _cell_length_b 12.043 _cell_length_c 12.0248 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.842692520 0.127857840 0.098775590 C2 C 0.991875770 0.175124820 0.287703720 C3 C 0.778478780 0.299126330 0.072176870 C4 C 0.772283420 0.407451420 0.031513310 C5 C 0.937682910 0.193112920 0.121025350 C6 C 0.816630090 0.460552070 -0.021279860 C7 C 0.947530520 0.122021040 0.340496040 C8 C 0.867218840 0.405384580 -0.033461550 C9 C 0.862738980 0.065988130 -0.004621370 C10 C 0.897987120 0.104489100 0.282901240 C11 C 0.924766190 0.226131660 0.001071460 C12 C 0.872977880 0.298482870 0.006919250 C13 C 0.864876480 -0.078176920 -0.143011220 C14 C 0.828550690 0.245285430 0.059805840 C15 C 0.841622010 -0.032035050 -0.046831080 C16 C 0.893256950 0.139915600 0.173913700 C17 C 0.986726540 0.210752410 0.177258390 C18 C 0.930364600 0.074212540 -0.152465610 C19 C 0.907167260 0.119182180 -0.057508240 C20 C 0.909225460 -0.025081350 -0.195800380 C21 C 0.913500140 -0.171189300 -0.340925320 C22 C 0.864919010 -0.229355310 -0.283094740 C23 C 1.001320540 0.100971590 0.514768640 C24 C 1.049897990 0.159154680 0.456939320 C25 C 0.760711460 0.630206780 -0.052883950 C26 C 0.712132760 0.572040120 0.004956940 N1 N 0.722717840 0.465460090 0.041820820 N2 N 0.808623380 0.568324450 -0.060444940 N3 N 0.845167970 -0.176786840 -0.189004940 N4 N 0.931080060 -0.073934720 -0.291262940 N5 N 0.954479620 0.087966920 0.450426690 N6 N 1.040383910 0.190827050 0.348158070 O1 O 0.845575120 -0.314964780 -0.317887670 O2 O 0.934623020 -0.208329570 -0.423908010 O3 O 1.004171870 0.069077330 0.609772530 O4 O 1.093218030 0.175746680 0.503768010 O5 O 0.756989100 0.723455060 -0.088959860 O6 O 0.667939390 0.616831760 0.017080620 H1 H 0.808210790 0.086566630 0.139827740 H2 H 0.743890080 0.258765720 0.112911160 H3 H 0.901288740 0.447237930 -0.074457140 H4 H 0.863908100 0.063301570 0.324537410 H5 H 0.959250490 0.267421290 -0.039973510 H6 H 0.807300670 -0.073800820 -0.006603290 H7 H 1.021305620 0.251773570 0.137157550 H8 H 0.964705810 0.114649780 -0.193965940 H9 H 0.922816000 0.049495490 0.489650830 H10 H 1.072765150 0.229059790 0.311137540 H11 H 0.963118130 -0.036545810 -0.330304050 H12 H 0.813158700 -0.216089110 -0.151796180 H13 H 0.690323100 0.428195340 0.079772270 H14 H 0.840274420 0.607747340 -0.098752400 #END data_TH5_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 23.172 _cell_length_b 14.013 _cell_length_c 17.7536 _cell_angle_alpha 90.0 _cell_angle_beta 120.2124 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.136541290 0.669259720 0.772217790 C2 C -0.041070800 0.624889760 0.523477790 C3 C 0.250847160 0.659803680 0.777903610 C4 C 0.292417610 0.695789540 0.748424340 C5 C 0.051244800 0.720771640 0.626397850 C6 C 0.270502700 0.771235370 0.688451110 C7 C -0.019157980 0.549445330 0.583451000 C8 C 0.206993840 0.810772110 0.657892520 C9 C 0.120280400 0.759420660 0.806401800 C10 C 0.038370070 0.559993520 0.665392420 C11 C 0.095982140 0.808888070 0.661223590 C12 C 0.166285370 0.774821860 0.687323860 C13 C 0.108358060 0.858800640 0.908226550 C14 C 0.188240440 0.699240950 0.747406840 C15 C 0.125329900 0.770962540 0.886873090 C16 C 0.073198290 0.645190170 0.686478840 C17 C -0.005480460 0.710965360 0.545381080 C18 C 0.081470530 0.921928790 0.766862710 C19 C 0.098323420 0.835002290 0.746319160 C20 C 0.086438730 0.934244480 0.848251760 C21 C 0.073131260 1.040215900 0.950405790 C22 C 0.097140650 0.957569310 1.016104380 C23 C -0.113298430 0.447088080 0.480176630 C24 C -0.137299980 0.529732520 0.414474310 C25 C 0.376852870 0.771189350 0.686673160 C26 C 0.400857630 0.688536220 0.752366260 N1 N 0.355955720 0.658631600 0.777066450 N2 N 0.313503520 0.804779100 0.660889090 N3 N 0.112543680 0.874224110 0.988416200 N4 N 0.070080170 1.020369010 0.872234480 N5 N -0.056098740 0.465107540 0.558904130 N6 N -0.098550160 0.611256120 0.442730950 O1 O 0.102076030 0.965412670 1.086833520 O2 O 0.058075680 1.116917580 0.966406830 O3 O -0.142608570 0.371888010 0.463724610 O4 O -0.186601580 0.523381890 0.343280130 O5 O 0.411191140 0.804096210 0.659736380 O6 O 0.455192480 0.652575120 0.780154070 H1 H 0.153579940 0.610594420 0.818850380 H2 H 0.268292040 0.601386510 0.824336280 H3 H 0.190508990 0.869157610 0.611470500 H4 H 0.054908950 0.501148390 0.711342900 H5 H 0.078939060 0.867549350 0.614586650 H6 H 0.142243050 0.713017850 0.933769220 H7 H -0.022870770 0.768927810 0.498481850 H8 H 0.064446780 0.980787260 0.720903930 H9 H -0.040887350 0.409993940 0.601533120 H10 H -0.114983420 0.665102810 0.398740310 H11 H 0.054175690 1.075509450 0.829601710 H12 H 0.128288660 0.820399500 1.032398650 H13 H 0.372467820 0.604116860 0.820371900 H14 H 0.298368620 0.859235220 0.617585320 #END data_TH5_00620 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.7173 _cell_length_b 18.8658 _cell_length_c 12.8387 _cell_angle_alpha 90.0 _cell_angle_beta 83.6421 _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 0.940830710 0.170107130 0.384194500 C2 C 0.762089400 -0.007896960 0.252258230 C3 C 1.184906360 0.169824300 0.371356950 C4 C 1.299264490 0.168409730 0.306875410 C5 C 0.875727670 0.102243160 0.237185120 C6 C 1.300239600 0.166037130 0.197656340 C7 C 0.761109730 -0.005523730 0.361476570 C8 C 1.186857940 0.165074420 0.152804900 C9 C 0.875547790 0.233824270 0.340466920 C10 C 0.817922320 0.051200570 0.408594450 C11 C 0.942634100 0.165715410 0.182060940 C12 C 1.074414140 0.166480000 0.217023000 C13 C 0.763290700 0.344385720 0.344866570 C14 C 1.073437330 0.168858350 0.326439430 C15 C 0.819410130 0.289823270 0.397263650 C16 C 0.874749080 0.104619980 0.346600680 C17 C 0.819880150 0.046452140 0.190038670 C18 C 0.821348060 0.285072780 0.178715390 C19 C 0.876520160 0.231446450 0.231050620 C20 C 0.764257530 0.342011180 0.235648860 C21 C 0.648605420 0.455866690 0.235070970 C22 C 0.647542350 0.458466600 0.354714710 C23 C 0.643902660 -0.118935530 0.382127160 C24 C 0.644985910 -0.121538740 0.262480350 C25 C 1.533063000 0.165442020 0.172379880 C26 C 1.531994530 0.168035380 0.292025570 N1 N 1.414264820 0.169285280 0.348100380 N2 N 1.416154530 0.164687940 0.136528440 N3 N 0.705444500 0.402025530 0.398343010 N4 N 0.707313300 0.397424160 0.186772110 N5 N 0.702551750 -0.060724740 0.420308380 N6 N 0.704439660 -0.065318950 0.208738860 O1 O 0.599320210 0.506608410 0.406466820 O2 O 0.601288840 0.501848530 0.187145280 O3 O 0.595060850 -0.164722510 0.438342850 O4 O 0.597060450 -0.169498720 0.219014040 O5 O 1.629624670 0.164142390 0.114255670 O6 O 1.627665960 0.168889040 0.333583040 H1 H 0.940069430 0.171951070 0.469120440 H2 H 1.185190940 0.171661200 0.455814300 H3 H 1.188653360 0.163234240 0.068168210 H4 H 0.816644180 0.052529010 0.493210520 H5 H 0.943389450 0.163866820 0.097135720 H6 H 0.818144870 0.292170420 0.481830970 H7 H 0.820109770 0.044108950 0.105560630 H8 H 0.821578150 0.283742900 0.094189680 H9 H 0.701087380 -0.059738060 0.499278360 H10 H 0.704399370 -0.067762040 0.129967060 H11 H 0.707272640 0.396444170 0.107931540 H12 H 0.703994020 0.404470320 0.477243440 H13 H 1.415057470 0.170984710 0.426842310 H14 H 1.418357260 0.162969090 0.057528950 #END data_TH5_00621 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.5183 _cell_length_b 10.7296 _cell_length_c 30.8453 _cell_angle_alpha 90.0 _cell_angle_beta 37.6041 _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 0.002740580 0.973835830 0.829630240 C2 C -0.201775990 0.775529290 1.005647900 C3 C 0.019864250 1.215627710 0.829413810 C4 C 0.087056560 1.319959750 0.829482010 C5 C 0.026748220 0.886450530 0.894889500 C6 C 0.197647420 1.304203100 0.829775380 C7 C -0.312364920 0.791281270 1.005353890 C8 C 0.241157080 1.184098330 0.830003080 C9 C 0.169621620 0.901787050 0.765024700 C10 C -0.252542220 0.855106370 0.949359520 C11 C 0.207411550 0.944673490 0.830173910 C12 C 0.174257620 1.081637800 0.829936880 C13 C 0.374601800 0.790089470 0.654451500 C14 C 0.063469720 1.097422960 0.829641520 C15 C 0.215942290 0.854293560 0.710059610 C16 C -0.084041710 0.902233800 0.894595650 C17 C -0.031242560 0.823582660 0.949947250 C18 C 0.437229740 0.822751140 0.710649580 C19 C 0.280410340 0.885997450 0.765319560 C20 C 0.485187390 0.774324770 0.654746840 C21 C 0.701658190 0.658466090 0.540781860 C22 C 0.580513420 0.675731770 0.540459640 C23 C -0.553087240 0.677658240 1.119500360 C24 C -0.431945250 0.660412250 1.119825830 C25 C 0.227093270 1.532852030 0.829646390 C26 C 0.105933850 1.550112620 0.829330750 N1 N 0.047229770 1.441125580 0.829270780 N2 N 0.261456600 1.410603650 0.829840370 N3 N 0.427532110 0.740377020 0.597780890 N4 N 0.641749770 0.709834370 0.598354570 N5 N -0.480970620 0.741944550 1.061844300 N6 N -0.266740370 0.711421180 1.062410800 O1 O 0.617253230 0.635389040 0.493262360 O2 O 0.839338250 0.603758810 0.493846970 O3 O -0.700760730 0.637601980 1.166498570 O4 O -0.478698740 0.606001610 1.167099340 O5 O 0.287503630 1.620384620 0.829739240 O6 O 0.065387290 1.652025690 0.829168000 H1 H -0.083253870 0.986084750 0.829403060 H2 H -0.065632080 1.228849330 0.829183670 H3 H 0.326871380 1.172926520 0.830230940 H4 H -0.339205030 0.866792830 0.949643460 H5 H 0.293396250 0.932418780 0.830405770 H6 H 0.131280000 0.865983010 0.709321930 H7 H 0.053315680 0.810872590 0.950683730 H8 H 0.523776830 0.810031840 0.710369880 H9 H -0.562339620 0.752580660 1.062363190 H10 H -0.188392050 0.699316180 1.063356490 H11 H 0.722969700 0.697715020 0.597833020 H12 H 0.349026190 0.751012890 0.596837520 H13 H -0.032497070 1.453979140 0.829068830 H14 H 0.341468480 1.400702160 0.830053740 #END data_TH5_00622 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 30.2997 _cell_length_b 30.2997 _cell_length_c 12.1252 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.167467360 0.111886900 0.198536150 C2 C 0.115768230 0.004987670 0.393525990 C3 C 0.121846140 0.136672220 0.027526580 C4 C 0.081923550 0.153283470 -0.013453550 C5 C 0.117047990 0.080915780 0.335685960 C6 C 0.047115080 0.162728370 0.058955190 C7 C 0.150577400 -0.004457210 0.321121200 C8 C 0.052192320 0.155570600 0.172418990 C9 C 0.179582660 0.146530530 0.285036540 C10 C 0.168661260 0.029096120 0.255679120 C11 C 0.103046780 0.129366170 0.332545030 C12 C 0.091704720 0.139165820 0.212166370 C13 C 0.225492120 0.198866480 0.380384710 C14 C 0.126576420 0.129704710 0.139626970 C15 C 0.219748600 0.167754240 0.296096220 C16 C 0.151919360 0.071453700 0.263148230 C17 C 0.099005560 0.047996300 0.400569670 C18 C 0.150098140 0.186650580 0.440996050 C19 C 0.144711870 0.155991490 0.357579210 C20 C 0.190685020 0.208309320 0.452798360 C21 C 0.236376060 0.262700920 0.554460630 C22 C 0.274506250 0.252355530 0.475137030 C23 C 0.150893950 -0.083162810 0.377371120 C24 C 0.112758620 -0.072817080 0.456681470 C25 C -0.000545790 0.187462300 -0.095452010 C26 C 0.037584420 0.177112420 -0.174773880 N1 N 0.075418590 0.160903970 -0.125681600 N2 N 0.007989480 0.179199320 0.014583040 N3 N 0.265289700 0.221194960 0.395167970 N4 N 0.197863560 0.239485850 0.535446720 N5 N 0.166217150 -0.047698470 0.316799780 N6 N 0.098789810 -0.029401720 0.457064570 O1 O 0.309942910 0.270318190 0.482649230 O2 O 0.240043660 0.289287970 0.628045260 O3 O 0.166228040 -0.119783660 0.368996720 O4 O 0.096317490 -0.100819550 0.514372540 O5 O -0.035427820 0.201788750 -0.127596290 O6 O 0.034468530 0.182811730 -0.273005430 H1 H 0.194533840 0.104541960 0.142235090 H2 H 0.148586690 0.129470720 -0.029229890 H3 H 0.025040960 0.162989700 0.227765060 H4 H 0.195600450 0.021434590 0.199893610 H5 H 0.075980460 0.136707790 0.388849310 H6 H 0.246904640 0.160685320 0.240478710 H7 H 0.072054580 0.054958220 0.456889760 H8 H 0.123365240 0.194200690 0.497491800 H9 H 0.191346790 -0.055020860 0.264900450 H10 H 0.073643240 -0.023083420 0.509730940 H11 H 0.173032050 0.246653340 0.588367430 H12 H 0.290730600 0.214720320 0.343512320 H13 H 0.100256750 0.154233410 -0.178987140 H14 H -0.017443450 0.186174680 0.065854900 #END data_TH5_00623 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.8769 _cell_length_b 15.0359 _cell_length_c 19.6308 _cell_angle_alpha 90.0 _cell_angle_beta 50.7928 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.250026250 1.009579380 0.226905580 C2 C 0.206898470 1.123427150 0.068273180 C3 C 0.302812560 0.852696300 0.183130760 C4 C 0.354754140 0.798977980 0.119055030 C5 C 0.280024410 1.084295560 0.094973400 C6 C 0.405778650 0.835303320 0.037546160 C7 C 0.155873670 1.087105240 0.149782460 C8 C 0.404914000 0.925384030 0.020026880 C9 C 0.283800470 1.085552800 0.235004380 C10 C 0.167183060 1.049174170 0.204080700 C11 C 0.344457660 1.076807950 0.076055600 C12 C 0.353460890 0.977926070 0.083636450 C13 C 0.304536300 1.189047560 0.307872100 C14 C 0.302344760 0.941535450 0.165293300 C15 C 0.268566110 1.118695190 0.311888170 C16 C 0.228907740 1.047905990 0.176629140 C17 C 0.269288040 1.121859480 0.040973940 C18 C 0.370662900 1.191390470 0.148788700 C19 C 0.334915900 1.121946460 0.153348500 C20 C 0.355557800 1.225377380 0.226364450 C21 C 0.379324140 1.333749150 0.297658250 C22 C 0.323430770 1.293953490 0.386946620 C23 C 0.078106090 1.125759380 0.126083720 C24 C 0.134003440 1.165541830 0.036788650 C25 C 0.462179820 0.690051760 -0.013939570 C26 C 0.406281870 0.650257180 0.075347800 N1 N 0.357613870 0.709053220 0.133641500 N2 N 0.456454830 0.779419390 -0.024252810 N3 N 0.291206880 1.224920510 0.383356720 N4 N 0.390041700 1.295299020 0.225464160 N5 N 0.094601580 1.090109210 0.174285790 N6 N 0.193442300 1.160476620 0.016395040 O1 O 0.308954670 1.321412380 0.455185310 O2 O 0.411420250 1.394351190 0.291509050 O3 O 0.023714510 1.125874070 0.151893580 O4 O 0.126182920 1.198790390 -0.011800340 O5 O 0.507739740 0.645930770 -0.070795880 O6 O 0.405267990 0.572979700 0.092876840 H1 H 0.210349930 0.981335490 0.290284760 H2 H 0.263556200 0.823921030 0.246015750 H3 H 0.444653010 0.952846210 -0.043282940 H4 H 0.127347750 1.021234580 0.267053400 H5 H 0.384130640 1.105054230 0.012675520 H6 H 0.229165060 1.091048220 0.375319910 H7 H 0.308449740 1.150160900 -0.022245170 H8 H 0.410253780 1.219990830 0.086028550 H9 H 0.057270710 1.064142620 0.232971220 H10 H 0.229806360 1.186962350 -0.042644020 H11 H 0.427025250 1.322217040 0.167087950 H12 H 0.254496570 1.199375680 0.442700020 H13 H 0.321109950 0.681873240 0.192190600 H14 H 0.493647600 0.804704060 -0.083420380 #END data_TH5_00624 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 20.2286 _cell_length_b 15.1199 _cell_length_c 17.9632 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.865092590 0.759902810 0.422716570 C2 C 1.052460990 0.874293590 0.483132420 C3 C 0.790119850 0.849464390 0.332257080 C4 C 0.782680300 0.888763040 0.262110810 C5 C 0.980520910 0.797973480 0.398034520 C6 C 0.834070590 0.884122600 0.209903480 C7 C 1.001072320 0.878931610 0.535340750 C8 C 0.892954730 0.840181150 0.227788650 C9 C 0.883276110 0.664947110 0.401882640 C10 C 0.939051390 0.842774380 0.518587100 C11 C 0.960202150 0.751314980 0.326096300 C12 C 0.899884520 0.801580950 0.297149290 C13 C 0.877131870 0.506089770 0.404113410 C14 C 0.848400810 0.806228250 0.349450410 C15 C 0.854530980 0.588512740 0.429094030 C16 C 0.929038760 0.802621670 0.450336370 C17 C 1.041885400 0.833491640 0.414114200 C18 C 0.957368880 0.579225360 0.324632350 C19 C 0.934761040 0.660297610 0.349582930 C20 C 0.928525000 0.501448430 0.351910290 C21 C 0.924591820 0.337487460 0.351759940 C22 C 0.868294440 0.342571810 0.408948260 C23 C 1.072826330 0.957800930 0.625508460 C24 C 1.129119680 0.952727370 0.568312870 C25 C 0.768739930 0.969003620 0.117440550 C26 C 0.712445890 0.974093060 0.174633950 N1 N 0.724978860 0.933145190 0.241946810 N2 N 0.824528930 0.924157700 0.140814430 N3 N 0.849885220 0.427048830 0.429738990 N4 N 0.949443270 0.418057980 0.328615750 N5 N 1.013798020 0.920123680 0.603287680 N6 N 1.113346410 0.911132350 0.502155980 O1 O 0.842208670 0.277077780 0.433739310 O2 O 0.945399730 0.267758460 0.328897190 O3 O 1.080019940 0.992379320 0.685540020 O4 O 1.183210220 0.983088300 0.580689390 O5 O 0.764208790 1.002045160 0.056472890 O6 O 0.661016650 1.011382650 0.161319030 H1 H 0.825134170 0.763510970 0.463313030 H2 H 0.750034820 0.853434020 0.372268400 H3 H 0.932433710 0.836970870 0.186973000 H4 H 0.899601740 0.846719070 0.559393100 H5 H 1.000163920 0.747709610 0.285503870 H6 H 0.814718520 0.591374340 0.469515530 H7 H 1.081998770 0.830249470 0.374092360 H8 H 0.997125060 0.574901350 0.284232700 H9 H 0.977165570 0.923974340 0.641553280 H10 H 1.150931320 0.908290090 0.465015780 H11 H 0.986512790 0.413653270 0.290930450 H12 H 0.812734860 0.429347570 0.467455950 H13 H 0.687436290 0.937054950 0.279072810 H14 H 0.861203930 0.921357160 0.102535600 #END data_TH5_00625 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.7594 _cell_length_b 14.6157 _cell_length_c 20.5882 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.750676850 0.791841410 0.249905710 C2 C 0.976820720 0.808102070 0.348424250 C3 C 0.749790860 0.723618180 0.133133640 C4 C 0.766001420 0.648531460 0.092926000 C5 C 0.862093720 0.725127330 0.310229110 C6 C 0.797017350 0.567733930 0.119544270 C7 C 0.945804400 0.888899900 0.321808470 C8 C 0.811857390 0.561939650 0.186397520 C9 C 0.695884650 0.749251750 0.300985370 C10 C 0.872417110 0.887540530 0.289213040 C11 C 0.808079300 0.642308640 0.299169140 C12 C 0.795689530 0.636372550 0.225729260 C13 C 0.579826210 0.735020320 0.368980260 C14 C 0.764616020 0.717315480 0.199063040 C15 C 0.622837140 0.782598740 0.321382740 C16 C 0.831022080 0.806070660 0.283563780 C17 C 0.934482950 0.725857120 0.342474970 C18 C 0.684903560 0.620926560 0.374652310 C19 C 0.726957650 0.668309750 0.327653820 C20 C 0.610843980 0.654226570 0.395602030 C21 C 0.492662810 0.635770320 0.466928980 C22 C 0.458685510 0.724278210 0.437767640 C23 C 1.062603270 0.978214610 0.359946410 C24 C 1.096584510 0.889700920 0.389098180 C25 C 0.799919540 0.493061090 0.011383200 C26 C 0.765948750 0.581574350 -0.017776780 N1 N 0.752170620 0.651264480 0.026175900 N2 N 0.812253950 0.494749170 0.077738510 N3 N 0.505941280 0.765639440 0.391256880 N4 N 0.566028980 0.609131560 0.442829010 N5 N 0.989942690 0.969144220 0.328877300 N6 N 1.050022110 0.812629880 0.380440590 O1 O 0.395122760 0.755119720 0.454550380 O2 O 0.457400510 0.592866770 0.507997650 O3 O 1.097282160 1.050375040 0.364082080 O4 O 1.159578500 0.888115770 0.417513890 O5 O 0.814679100 0.426957100 -0.021658140 O6 O 0.752413650 0.589217350 -0.075113420 H1 H 0.726560700 0.854668610 0.229209390 H2 H 0.725785100 0.785846710 0.112039980 H3 H 0.835874770 0.499077880 0.206513500 H4 H 0.848937020 0.950468530 0.268783550 H5 H 0.832200270 0.579485290 0.319867590 H6 H 0.598291540 0.845076890 0.301087480 H7 H 0.959020300 0.663693320 0.363257340 H8 H 0.708381090 0.558318860 0.395574040 H9 H 0.968302230 1.028040620 0.309912540 H10 H 1.073179980 0.754830320 0.399911670 H11 H 0.587656570 0.550691360 0.462501820 H12 H 0.482775740 0.823893200 0.372486420 H13 H 0.729793510 0.709160200 0.006248860 H14 H 0.834663200 0.435947940 0.096255570 #END data_TH5_00626 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.9975 _cell_length_b 12.5081 _cell_length_c 59.6679 _cell_angle_alpha 90.0 _cell_angle_beta 161.558 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.971814530 0.360457520 0.571842020 C2 C 1.678500300 0.426980120 0.761328500 C3 C 0.934419790 0.500887280 0.532607980 C4 C 1.110272080 0.557516970 0.549255620 C5 C 1.557532460 0.370112740 0.700520330 C6 C 1.471157760 0.540937720 0.614496750 C7 C 1.317617730 0.443555890 0.696088380 C8 C 1.656570110 0.467714130 0.663159210 C9 C 1.059556860 0.244766270 0.582495890 C10 C 1.075820210 0.423188860 0.632741500 C11 C 1.639712960 0.329774070 0.692585440 C12 C 1.480966660 0.412163840 0.646302750 C13 C 0.948098770 0.059126950 0.553453950 C14 C 1.119427080 0.428771490 0.580943080 C15 C 0.823836040 0.161025040 0.535473130 C16 C 1.195998150 0.386720840 0.635162170 C17 C 1.797978940 0.390017070 0.763293080 C18 C 1.545979170 0.127845260 0.666025020 C19 C 1.421096840 0.228155470 0.647856110 C20 C 1.308985070 0.042545230 0.618696730 C21 C 1.210983500 -0.149577920 0.591811390 C22 C 0.815649520 -0.131414160 0.520341800 C23 C 1.425412020 0.502927040 0.755715390 C24 C 1.820753480 0.484778150 0.827184350 C25 C 1.478632820 0.672893730 0.584896010 C26 C 1.083302140 0.691061840 0.513429150 N1 N 0.936333600 0.631124980 0.502458070 N2 N 1.635418750 0.599010640 0.628839300 N3 N 0.721845510 -0.028006140 0.508004610 N4 N 1.420938900 -0.060128090 0.634390970 N5 N 1.210535460 0.480390550 0.696638890 N6 N 1.909609450 0.448272170 0.823017680 O1 O 0.603394920 -0.202854360 0.478184950 O2 O 1.328076350 -0.236145750 0.609190950 O3 O 1.312345480 0.534662870 0.751850700 O4 O 2.037060410 0.501406100 0.882862120 O5 O 1.639311020 0.720161000 0.601166870 O6 O 0.914623180 0.753473700 0.470161260 H1 H 0.691201200 0.373348350 0.521113160 H2 H 0.655010200 0.514311470 0.481957410 H3 H 1.935891510 0.455474960 0.713517040 H4 H 0.797016300 0.436285850 0.582518690 H5 H 1.920331440 0.316884980 0.743317010 H6 H 0.543955530 0.173006580 0.484834040 H7 H 2.077900660 0.377442960 0.814076940 H8 H 1.824831290 0.114154540 0.716396690 H9 H 0.950730040 0.492732010 0.649929400 H10 H 2.171018820 0.436681300 0.870532290 H11 H 1.680804090 -0.073331790 0.681310620 H12 H 0.460499790 -0.017263890 0.460700010 H13 H 0.675675710 0.643962870 0.455139470 H14 H 1.895965150 0.587895530 0.675742310 #END data_TH5_00627 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.6257 _cell_length_b 12.1239 _cell_length_c 20.0034 _cell_angle_alpha 90.0 _cell_angle_beta 109.0935 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.704172860 0.317168330 0.972433640 C2 C 0.854271430 0.018307750 0.955840060 C3 C 0.545398080 0.298217900 1.003475740 C4 C 0.500803270 0.261676980 1.051692050 C5 C 0.809086570 0.160289740 1.023009760 C6 C 0.555809830 0.209982820 1.114697320 C7 C 0.799268450 0.070002730 0.892835050 C8 C 0.655467880 0.194772560 1.129551070 C9 C 0.784786540 0.390732620 1.019088070 C10 C 0.748925930 0.167492280 0.895138690 C11 C 0.805975160 0.221496160 1.089038110 C12 C 0.698899640 0.231083350 1.081670570 C13 C 0.882679550 0.553835490 1.053152890 C14 C 0.643793940 0.282872950 1.018552080 C15 C 0.805810080 0.497443160 1.004470440 C16 C 0.753982190 0.212076920 0.959890950 C17 C 0.858993750 0.064047010 1.021217450 C18 C 0.915887060 0.393999350 1.130541980 C19 C 0.839895290 0.338944040 1.082206280 C20 C 0.937690620 0.502139660 1.116155730 C21 C 1.041162400 0.667844930 1.154220870 C22 C 0.980902320 0.724474070 1.085202760 C23 C 0.843287510 -0.073917540 0.820648720 C24 C 0.903534780 -0.130553770 0.889669140 C25 C 0.410987130 0.185685310 1.151795960 C26 C 0.350728270 0.242306410 1.082773380 N1 N 0.401895380 0.275075360 1.039080400 N2 N 0.508449670 0.174935030 1.161129570 N3 N 0.906926360 0.661471280 1.041018410 N4 N 1.013493370 0.561326860 1.163063200 N5 N 0.796622640 0.021609270 0.829000170 N6 N 0.903177570 -0.078525500 0.951049080 O1 O 0.997445300 0.817503700 1.070928070 O2 O 1.107897220 0.713703060 1.197451180 O3 O 0.837460510 -0.110762810 0.763332550 O4 O 0.947891650 -0.214591240 0.889855910 O5 O 0.375200930 0.153056600 1.194616110 O6 O 0.264736400 0.256840720 1.068084870 H1 H 0.661403030 0.357363220 0.923441650 H2 H 0.502159370 0.338140460 0.954856350 H3 H 0.697389310 0.154656350 1.178475560 H4 H 0.706553110 0.206853580 0.846056470 H5 H 0.848747620 0.181295390 1.138027090 H6 H 0.763675890 0.538212540 0.955855820 H7 H 0.901784350 0.023377290 1.069681160 H8 H 0.958922940 0.354731310 1.179469160 H9 H 0.757205850 0.058003060 0.783057910 H10 H 0.943193770 -0.116797160 0.996103600 H11 H 1.053864430 0.525079080 1.208786760 H12 H 0.867854090 0.699880860 0.995744870 H13 H 0.361222700 0.312249980 0.993796640 H14 H 0.547221770 0.137461210 1.206845970 #END data_TH5_00628 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 26.8071 _cell_length_b 12.1398 _cell_length_c 20.6664 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.549357100 0.430847510 0.558606080 C2 C 0.675640240 0.389504830 0.432215550 C3 C 0.494381110 0.258448430 0.581408420 C4 C 0.491586020 0.150872010 0.605712730 C5 C 0.634367810 0.369923730 0.534923420 C6 C 0.534238700 0.100153550 0.631254150 C7 C 0.632988840 0.440226460 0.406674470 C8 C 0.579731280 0.156957060 0.632516120 C9 C 0.571315030 0.493309890 0.616168490 C10 C 0.590809000 0.455761690 0.445666570 C11 C 0.628295580 0.336982450 0.605875330 C12 C 0.582159670 0.263104850 0.608425970 C13 C 0.577943270 0.636762400 0.695998330 C14 C 0.539429640 0.313915780 0.582839590 C15 C 0.553271620 0.589788580 0.642973520 C16 C 0.591638820 0.420734590 0.509335870 C17 C 0.676158840 0.354265290 0.496776910 C18 C 0.638623780 0.488307870 0.694078670 C19 C 0.614046020 0.442502370 0.641754910 C20 C 0.620597800 0.586049050 0.721537170 C21 C 0.629422840 0.731533920 0.805022710 C22 C 0.582697660 0.787090340 0.777044530 C23 C 0.673539620 0.462806490 0.299613350 C24 C 0.720261620 0.407232990 0.327591230 C25 C 0.486921990 -0.070294260 0.656008720 C26 C 0.440198510 -0.014737120 0.628024300 N1 N 0.447121050 0.091297330 0.605420760 N2 N 0.529745050 -0.006952420 0.654896930 N3 N 0.561325450 0.733890670 0.724833830 N4 N 0.643954900 0.635653300 0.774304750 N5 N 0.634124950 0.473979960 0.342206710 N6 N 0.716747910 0.375734370 0.391684670 O1 O 0.566038900 0.871308590 0.799358210 O2 O 0.651685910 0.769456910 0.850652150 O3 O 0.671663700 0.494292640 0.244257660 O4 O 0.757308760 0.392407000 0.295542670 O5 O 0.486010420 -0.162829700 0.677367480 O6 O 0.400361010 -0.060989950 0.626062080 H1 H 0.516192380 0.470286430 0.538744720 H2 H 0.461142690 0.296960930 0.561743760 H3 H 0.612528550 0.116943740 0.652391950 H4 H 0.557981730 0.495112540 0.425421150 H5 H 0.661462290 0.297545180 0.625732240 H6 H 0.520282630 0.629706960 0.623571040 H7 H 0.709367080 0.315095530 0.516076160 H8 H 0.671673880 0.449711450 0.714215210 H9 H 0.603598970 0.510741710 0.323083980 H10 H 0.747820570 0.339232420 0.409449390 H11 H 0.674799460 0.599979900 0.793278290 H12 H 0.530569050 0.771467970 0.706917220 H13 H 0.416004570 0.126836120 0.587118950 H14 H 0.560228520 -0.044660870 0.673490690 #END data_TH5_00629 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 34.111 _cell_length_b 17.1445 _cell_length_c 12.3569 _cell_angle_alpha 90.0 _cell_angle_beta 85.8297 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.364704850 0.946585100 0.389002970 C2 C 0.344337870 0.725026430 0.547191800 C3 C 0.412301250 0.949169300 0.214581670 C4 C 0.420844300 0.922303370 0.108385620 C5 C 0.334236470 0.817622080 0.405639010 C6 C 0.395340550 0.869908840 0.061980950 C7 C 0.369840350 0.777421020 0.593598960 C8 C 0.361267810 0.844323680 0.121724860 C9 C 0.323242380 0.979309530 0.382814500 C10 C 0.377524520 0.850359670 0.545471560 C11 C 0.317504560 0.849617010 0.303122330 C12 C 0.353060650 0.871128940 0.226486430 C13 C 0.270878040 1.073153030 0.405872250 C14 C 0.378610090 0.923619410 0.272974150 C15 C 0.310035870 1.052034170 0.417448430 C16 C 0.359785770 0.870110770 0.452128350 C17 C 0.326491070 0.745513820 0.452608100 C18 C 0.259000670 0.947189290 0.324603030 C19 C 0.297691880 0.926819410 0.336329650 C20 C 0.245373410 1.020757140 0.359474900 C21 C 0.190205840 1.115038640 0.381058800 C22 C 0.218144700 1.172435020 0.431888680 C23 C 0.381439470 0.684433790 0.741695170 C24 C 0.353504960 0.627033860 0.690851690 C25 C 0.437687260 0.866081990 -0.109833520 C26 C 0.465627250 0.923473400 -0.058995720 N1 N 0.454401480 0.946198450 0.046006510 N2 N 0.404997810 0.844702140 -0.043885390 N3 N 0.256068680 1.145707370 0.439422680 N4 N 0.206662030 1.044207320 0.349547770 N5 N 0.386942910 0.754605170 0.687693980 N6 N 0.337538590 0.653112640 0.597802760 O1 O 0.207504890 1.236305900 0.462893180 O2 O 0.156292040 1.131097350 0.369698960 O3 O 0.397358920 0.668920140 0.823118330 O4 O 0.346155190 0.563695180 0.729907880 O5 O 0.444042240 0.841609770 -0.201030010 O6 O 0.495262160 0.946809900 -0.107833380 H1 H 0.384535550 0.987324820 0.425088620 H2 H 0.432237680 0.989724290 0.249745150 H3 H 0.341720340 0.803757710 0.085045360 H4 H 0.397313800 0.890491100 0.582045840 H5 H 0.297674070 0.808873380 0.267043480 H6 H 0.329538300 1.093026610 0.453471470 H7 H 0.306794330 0.704528860 0.417338670 H8 H 0.239016230 0.907060710 0.288794210 H9 H 0.405424450 0.791829630 0.722145390 H10 H 0.319189940 0.614663160 0.565224020 H11 H 0.187897760 1.006994380 0.316190940 H12 H 0.274138760 1.184164210 0.473088350 H13 H 0.473101720 0.984016480 0.078431890 H14 H 0.386861900 0.806855860 -0.078486170 #END data_TH5_00630 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 20.4608 _cell_length_b 11.653 _cell_length_c 16.3574 _cell_angle_alpha 90.0 _cell_angle_beta 133.2498 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.329049920 0.270098490 0.668520960 C2 C 0.054532650 0.344075190 0.496013700 C3 C 0.358063070 0.155886880 0.559224820 C4 C 0.348636790 0.150421590 0.466002650 C5 C 0.189131270 0.377744350 0.533840870 C6 C 0.305795530 0.239693630 0.387139450 C7 C 0.097373730 0.254806550 0.574878820 C8 C 0.272333420 0.334522280 0.401414080 C9 C 0.375710510 0.385870040 0.719629720 C10 C 0.186705450 0.227057840 0.633461670 C11 C 0.249761910 0.435315870 0.522567390 C12 C 0.281919570 0.339223200 0.493659320 C13 C 0.486438240 0.519000160 0.864061090 C14 C 0.324839900 0.249790870 0.572666260 C15 C 0.452028940 0.407228840 0.830668480 C16 C 0.232049310 0.288312560 0.612846640 C17 C 0.100976960 0.405694220 0.475647040 C18 C 0.366298100 0.585867620 0.672865470 C19 C 0.332790210 0.475304910 0.640625140 C20 C 0.443594140 0.608273900 0.785200540 C21 C 0.555728850 0.749674940 0.930381370 C22 C 0.602660850 0.651880120 1.016770510 C23 C -0.039357280 0.215939670 0.539596370 C24 C -0.086291360 0.313724350 0.453193950 C25 C 0.328295880 0.141427350 0.273484250 C26 C 0.375220470 0.043628960 0.359871320 N1 N 0.380888360 0.057740240 0.448451870 N2 N 0.297897770 0.230670790 0.295681830 N3 N 0.563144780 0.545192040 0.974891940 N4 N 0.480147120 0.718129490 0.822127750 N5 N 0.048610900 0.195804980 0.592455190 N6 N -0.034375510 0.368736670 0.439690300 O1 O 0.669355610 0.667772840 1.114259740 O2 O 0.583333140 0.847036830 0.955895020 O3 O -0.077105010 0.160926360 0.559475660 O4 O -0.163144260 0.340168890 0.401079070 O5 O 0.318860940 0.139816910 0.192105740 O6 O 0.404872020 -0.039466560 0.350459060 H1 H 0.362360700 0.200683730 0.729843420 H2 H 0.391338990 0.086324920 0.619784550 H3 H 0.239277970 0.403168880 0.339873280 H4 H 0.219247980 0.157796450 0.694334760 H5 H 0.216445340 0.504729710 0.461243880 H6 H 0.485704930 0.338733600 0.892380500 H7 H 0.067193800 0.474646910 0.414425490 H8 H 0.333640990 0.655588030 0.612484070 H9 H 0.078658440 0.131122050 0.649159530 H10 H -0.066203580 0.432976340 0.382485780 H11 H 0.449944790 0.783478130 0.766136760 H12 H 0.594814130 0.481607850 1.032799130 H13 H 0.411971180 -0.007393280 0.504685810 H14 H 0.267116110 0.294474980 0.238022810 #END data_TH5_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 26.1807 _cell_length_b 10.1678 _cell_length_c 37.2613 _cell_angle_alpha 90.0 _cell_angle_beta 143.5836 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.313851260 0.424077540 0.157308760 C2 C 0.401693990 0.049246270 0.167667940 C3 C 0.167144650 0.510875490 0.050408750 C4 C 0.078354850 0.490635430 -0.003267230 C5 C 0.312049380 0.183661360 0.154715860 C6 C 0.040323400 0.377277020 -0.010388990 C7 C 0.439727750 0.162602660 0.174791870 C8 C 0.091042230 0.284038520 0.036156890 C9 C 0.326248720 0.412313270 0.204888650 C10 C 0.413579120 0.287170980 0.171828330 C11 C 0.243466660 0.214282050 0.144128690 C12 C 0.178626090 0.304786810 0.088983340 C13 C 0.374987890 0.474297610 0.291337710 C14 C 0.216726010 0.418351430 0.096118450 C15 C 0.369427910 0.499729710 0.251307030 C16 C 0.350150270 0.297222940 0.161851160 C17 C 0.337471530 0.060334140 0.157574060 C18 C 0.293334860 0.272890420 0.237061100 C19 C 0.288151360 0.298747440 0.197755650 C20 C 0.336962060 0.360935380 0.284218970 C21 C 0.385412170 0.419528750 0.372989880 C22 C 0.427070510 0.543709810 0.380789470 C23 C 0.533925800 0.029354100 0.188489570 C24 C 0.492255170 -0.094824920 0.180679920 C25 C -0.104082510 0.446461530 -0.113174150 C26 C -0.062419260 0.570636240 -0.105374340 N1 N 0.025449750 0.580753210 -0.050742050 N2 N -0.048222530 0.361161940 -0.064538650 N3 N 0.417741800 0.559159040 0.338874840 N4 N 0.344082760 0.339556480 0.325086030 N5 N 0.503363900 0.146942310 0.184748220 N6 N 0.429692990 -0.072644300 0.170953590 O1 O 0.465182170 0.621863410 0.420835870 O2 O 0.388804770 0.394238250 0.406531690 O3 O 0.589437710 0.023827990 0.197265830 O4 O 0.513042410 -0.203807180 0.182942260 O5 O -0.180311980 0.425517370 -0.158731130 O6 O -0.103936150 0.653140160 -0.144435410 H1 H 0.343425490 0.512219990 0.162847470 H2 H 0.195947850 0.598962050 0.055465100 H3 H 0.060964710 0.196619410 0.030185470 H4 H 0.443432310 0.374302000 0.177400620 H5 H 0.213896910 0.126133560 0.138591020 H6 H 0.399088680 0.587770430 0.257215750 H7 H 0.308444850 -0.028036770 0.152121730 H8 H 0.264124280 0.185420210 0.231948850 H9 H 0.531425140 0.227910880 0.189981080 H10 H 0.402817910 -0.155392250 0.165892810 H11 H 0.316942720 0.258108640 0.320516710 H12 H 0.445530370 0.641428100 0.344591250 H13 H 0.051998490 0.663082850 -0.046261560 H14 H -0.076603730 0.279780430 -0.070341830 #END data_TH5_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,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 21.2281 _cell_length_b 12.6248 _cell_length_c 18.5505 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.480197380 0.810737750 0.722283060 C2 C 0.353216400 0.879095940 0.897159570 C3 C 0.447634860 0.873788380 0.594003100 C4 C 0.432082200 0.958686030 0.548719630 C5 C 0.432709290 0.929230890 0.811282980 C6 C 0.431418690 1.062300300 0.575873490 C7 C 0.353881070 0.775481470 0.870008180 C8 C 0.446305220 1.081124820 0.648339500 C9 C 0.544110280 0.845649130 0.751888490 C10 C 0.394295720 0.748851040 0.813102080 C11 C 0.478969000 1.002498070 0.772538020 C12 C 0.461598910 0.996875430 0.692658910 C13 C 0.653772770 0.830241540 0.782814270 C14 C 0.462264850 0.893074090 0.665455600 C15 C 0.598808530 0.786198400 0.753640300 C16 C 0.433374180 0.825429840 0.784081220 C17 C 0.392966560 0.956192470 0.867435690 C18 C 0.597480140 0.993528320 0.807983300 C19 C 0.543445370 0.949449470 0.779094050 C20 C 0.653108700 0.933852580 0.809972750 C21 C 0.766115330 0.922824590 0.843113190 C22 C 0.766842210 0.809321760 0.813364600 C23 C 0.271982120 0.718947770 0.957268490 C24 C 0.271249750 0.832457360 0.987007830 C25 C 0.400257450 1.134777350 0.456820690 C26 C 0.400979410 1.021270830 0.427076210 N1 N 0.416955260 0.943631760 0.476302530 N2 N 0.415668750 1.144346490 0.528903080 N3 N 0.710150660 0.773766920 0.785887030 N4 N 0.708863490 0.974475840 0.838499640 N5 N 0.313549280 0.701346810 0.901204580 N6 N 0.312265670 0.902059200 0.953804710 O1 O 0.813820460 0.755444670 0.814124860 O2 O 0.812490540 0.963513970 0.868645380 O3 O 0.238462680 0.650359290 0.981452140 O4 O 0.237114750 0.858440160 1.035961960 O5 O 0.387085430 1.209942170 0.419522730 O6 O 0.388402590 1.001867940 0.364998840 H1 H 0.480712920 0.730169200 0.701170810 H2 H 0.448011540 0.793881960 0.572445160 H3 H 0.445651260 1.161634860 0.668821800 H4 H 0.394442430 0.668412080 0.792477960 H5 H 0.478450270 1.083064180 0.793654480 H6 H 0.599827450 0.705920610 0.732758920 H7 H 0.392087690 1.036170010 0.888852040 H8 H 0.597470510 1.073662830 0.829150200 H9 H 0.313505370 0.626190730 0.882168150 H10 H 0.311258730 0.976552990 0.973978070 H11 H 0.709111730 1.049196000 0.858313350 H12 H 0.711355780 0.698840340 0.766484750 H13 H 0.417224960 0.869241290 0.455922680 H14 H 0.414987140 1.219603900 0.547737520 #END data_TH5_00633 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.1953 _cell_length_b 11.0645 _cell_length_c 18.1079 _cell_angle_alpha 90.0 _cell_angle_beta 74.5268 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.726743520 0.166851820 0.956022850 C2 C 0.487626530 0.364729880 1.076712120 C3 C 0.854598180 0.286135230 0.859167710 C4 C 0.917957840 0.380983380 0.846861240 C5 C 0.644742560 0.305801520 1.055810060 C6 C 0.924939790 0.454180090 0.908232510 C7 C 0.480642840 0.291530870 1.015343310 C8 C 0.868567570 0.432607570 0.981973740 C9 C 0.752152110 0.095810800 1.019758050 C10 C 0.556367920 0.225147190 0.974056560 C11 C 0.739663840 0.302318410 1.069604130 C12 C 0.806217510 0.338806940 0.993612070 C13 C 0.790482210 -0.078567070 1.084201240 C14 C 0.799224250 0.265476390 0.932130110 C15 C 0.767665150 -0.027240710 1.021016400 C16 C 0.637747120 0.232472390 0.994329090 C17 C 0.570342150 0.371623160 1.096862310 C18 C 0.781626610 0.119223680 1.143826010 C19 C 0.759143500 0.169138680 1.081241910 C20 C 0.797458050 -0.005372870 1.145574950 C21 C 0.837304210 -0.181687090 1.214868840 C22 C 0.829659240 -0.261868840 1.147637790 C23 C 0.318357130 0.348826520 1.034027470 C24 C 0.326009910 0.429023020 1.101251080 C25 C 1.047635460 0.576690670 0.823206970 C26 C 1.039981800 0.496512350 0.755976000 N1 N 0.975380540 0.405715080 0.774479620 N2 N 0.988904780 0.547508670 0.893363450 N3 N 0.806807240 -0.202050760 1.088362100 N4 N 0.820316970 -0.060262950 1.207253550 N5 N 0.397044720 0.287395390 0.997302710 N6 N 0.410570600 0.429183190 1.116186460 O1 O 0.842786760 -0.369516220 1.147037610 O2 O 0.856816560 -0.222530910 1.270272860 O3 O 0.248293920 0.340508660 1.014955080 O4 O 0.262326090 0.487530520 1.138178450 O5 O 1.101330820 0.659255710 0.814891610 O6 O 1.087294080 0.512285560 0.691646520 H1 H 0.721312120 0.109935560 0.908303270 H2 H 0.849741920 0.230002160 0.811267600 H3 H 0.874518120 0.489803030 1.029088130 H4 H 0.550238780 0.168757950 0.926645030 H5 H 0.745088010 0.359236560 1.117325030 H6 H 0.762441490 -0.084704200 0.973802780 H7 H 0.575022990 0.428555170 1.144467560 H8 H 0.787201650 0.175080980 1.191632910 H9 H 0.390960810 0.234921750 0.953126930 H10 H 0.414575970 0.482435860 1.160640110 H11 H 0.825612910 -0.008562510 1.251998790 H12 H 0.802016980 -0.256064250 1.044471410 H13 H 0.971115950 0.353634250 0.729593830 H14 H 0.994732260 0.601135040 0.937114820 #END data_TH5_00634 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 34.7142 _cell_length_b 10.5561 _cell_length_c 17.1844 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.438006060 0.782659350 0.329315610 C2 C 0.443709010 0.567970570 0.542014370 C3 C 0.448682890 0.660793460 0.199427590 C4 C 0.436565700 0.563898130 0.149357400 C5 C 0.411377930 0.636087840 0.425493000 C6 C 0.404635850 0.489130010 0.168968050 C7 C 0.475638170 0.642741090 0.522406000 C8 C 0.384790610 0.511176450 0.238670280 C9 C 0.401061760 0.859875610 0.338962410 C10 C 0.475332740 0.714545320 0.453827080 C11 C 0.378913100 0.644284480 0.365610400 C12 C 0.396944880 0.607001380 0.287753420 C13 C 0.361074130 1.045940540 0.341257200 C14 C 0.428931980 0.681906310 0.268106560 C15 C 0.397204140 0.989506920 0.330291980 C16 C 0.443365150 0.710991220 0.405848050 C17 C 0.411439250 0.564924710 0.493066270 C18 C 0.333312360 0.839897990 0.369541740 C19 C 0.369074270 0.784973440 0.358611380 C20 C 0.329144810 0.971174850 0.360873090 C21 C 0.286431840 1.159462340 0.364147580 C22 C 0.321409340 1.241365510 0.342661960 C23 C 0.510455520 0.576048220 0.641605650 C24 C 0.475479330 0.494129740 0.663082600 C25 C 0.411017340 0.363965650 0.047492870 C26 C 0.445997150 0.445864860 0.026013250 N1 N 0.455447200 0.538623950 0.079451120 N2 N 0.393595250 0.393786200 0.117439800 N3 N 0.355605940 1.176136490 0.333229740 N4 N 0.293754330 1.031304360 0.371231660 N5 N 0.507114410 0.642914120 0.572801220 N6 N 0.445262120 0.498082520 0.610788820 O1 O 0.318971710 1.354704880 0.334680930 O2 O 0.254852960 1.204564360 0.374052780 O3 O 0.538770600 0.581172780 0.682269470 O4 O 0.474656620 0.430993770 0.721634300 O5 O 0.399716760 0.279617030 0.005905910 O6 O 0.463841990 0.429741080 -0.033465380 H1 H 0.462834010 0.840797430 0.314069030 H2 H 0.473434460 0.718131670 0.183699050 H3 H 0.360109320 0.452752900 0.253304460 H4 H 0.500198890 0.772108580 0.439183550 H5 H 0.354086470 0.586144120 0.380862500 H6 H 0.421737010 1.048240730 0.315117600 H7 H 0.386870630 0.506734020 0.508784310 H8 H 0.308411750 0.782877950 0.384738280 H9 H 0.530384650 0.696461990 0.559414190 H10 H 0.422418940 0.443634100 0.625717910 H11 H 0.270431770 0.978546690 0.385408330 H12 H 0.378398950 1.231362100 0.319085310 H13 H 0.478559100 0.591821930 0.064508110 H14 H 0.370589420 0.339008220 0.130814430 #END data_TH5_00635 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.8118 _cell_length_b 14.8441 _cell_length_c 12.0019 _cell_angle_alpha 90.0 _cell_angle_beta 126.3497 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.802016160 0.875202080 0.743817270 C2 C 0.770792690 1.145630210 0.836073990 C3 C 0.688575910 0.757150580 0.687267440 C4 C 0.604082740 0.731569050 0.601345500 C5 C 0.737407880 1.024567900 0.677796380 C6 C 0.545112610 0.786593980 0.490135100 C7 C 0.829764560 1.090607560 0.947283720 C8 C 0.570573520 0.867259050 0.464733050 C9 C 0.821307110 0.889352600 0.639170360 C10 C 0.842474040 1.001996660 0.923191390 C11 C 0.692879550 0.977038720 0.537999340 C12 C 0.654089020 0.891999480 0.550049620 C13 C 0.896980850 0.873692810 0.540954070 C14 C 0.713165990 0.836874170 0.661459340 C15 C 0.888310480 0.854071910 0.646088860 C16 C 0.796484840 0.969444880 0.789207200 C17 C 0.724467260 1.112102860 0.700650370 C18 C 0.770315920 0.964185890 0.423561510 C19 C 0.762232260 0.944479790 0.527760970 C20 C 0.838014640 0.928722530 0.429748710 C21 C 0.913251050 0.915147900 0.323298260 C22 C 0.977847680 0.854867840 0.445121570 C23 C 0.866950570 1.212828200 1.115636270 C24 C 0.802342770 1.273101600 0.993809860 C25 C 0.429907990 0.680636180 0.422991650 C26 C 0.494506580 0.620362110 0.544825190 N1 N 0.575969420 0.651926710 0.622781540 N2 N 0.461735770 0.758517760 0.407353400 N3 N 0.963327260 0.839875470 0.542898930 N4 N 0.849102410 0.946479260 0.327480090 N5 N 0.874437780 1.126747010 1.080264490 N6 N 0.760206880 1.233335780 0.864835720 O1 O 1.036986490 0.823071480 0.454106100 O2 O 0.918565670 0.933558140 0.230778910 O3 O 0.908063540 1.239274970 1.233706050 O4 O 0.789621730 1.349759860 1.010383890 O5 O 0.356586960 0.660921280 0.346730500 O6 O 0.475003660 0.550435160 0.570076710 H1 H 0.847870940 0.832418260 0.830293210 H2 H 0.733723620 0.714069150 0.773077100 H3 H 0.524421760 0.909369590 0.378369670 H4 H 0.888276420 0.959959910 1.010009510 H5 H 0.647026720 1.019828170 0.451530370 H6 H 0.934305490 0.811400530 0.731722440 H7 H 0.678972670 1.155256180 0.615289890 H8 H 0.725018780 1.006713820 0.337025810 H9 H 0.917246800 1.087815830 1.161619140 H10 H 0.717839590 1.273869370 0.785573210 H11 H 0.807020670 0.986110360 0.246520950 H12 H 1.006414100 0.800038110 0.622559150 H13 H 0.617828750 0.611499960 0.702704870 H14 H 0.418427610 0.797555390 0.326649690 #END data_TH5_00636 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 28.1393 _cell_length_b 21.0893 _cell_length_c 11.726 _cell_angle_alpha 90.0 _cell_angle_beta 114.5105 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.176936750 0.752396020 0.921755110 C2 C 0.127425120 0.596355730 1.083068450 C3 C 0.171465350 0.737628240 0.696262420 C4 C 0.140085650 0.725580620 0.569545570 C5 C 0.110211340 0.686123480 0.945088480 C6 C 0.086256780 0.715965750 0.529305620 C7 C 0.181253550 0.605971390 1.123312080 C8 C 0.063751690 0.718386490 0.615740840 C9 C 0.149194290 0.809256450 0.947678000 C10 C 0.199541850 0.656051620 1.073897370 C11 C 0.077314830 0.734601050 0.847283710 C12 C 0.095008570 0.730301170 0.740631350 C13 C 0.140786540 0.913351770 1.021131670 C14 C 0.148934570 0.739934700 0.780943560 C15 C 0.171943420 0.865671120 1.004213130 C16 C 0.164137030 0.695755700 0.985402380 C17 C 0.091826240 0.636810540 0.993368380 C18 C 0.064231630 0.846429850 0.923705480 C19 C 0.095268290 0.799623640 0.907369720 C20 C 0.086958490 0.903735750 0.980900230 C21 C 0.075771880 1.010585990 1.054717240 C22 C 0.134738510 1.021119040 1.098793140 C23 C 0.201516630 0.513898660 1.267444040 C24 C 0.142548860 0.503361340 1.223349650 C25 C 0.074618870 0.700700880 0.309524170 C26 C 0.133587040 0.711228600 0.353607400 N1 N 0.160809750 0.722744580 0.480341040 N2 N 0.056536170 0.704118100 0.402390500 N3 N 0.161735260 0.971082190 1.077555620 N4 N 0.057462490 0.952453390 0.999625490 N5 N 0.215251730 0.564576380 1.212695010 N6 N 0.110979040 0.545952930 1.134746150 O1 O 0.155743150 1.069816000 1.148431600 O2 O 0.047649650 1.050511860 1.067615510 O3 O 0.233386410 0.480085440 1.344544310 O4 O 0.125290930 0.460764670 1.263701900 O5 O 0.046312330 0.690183890 0.201208700 O6 O 0.154409960 0.709476200 0.282021520 H1 H 0.218792760 0.759871650 0.953047690 H2 H 0.213093790 0.745007160 0.726438870 H3 H 0.022042110 0.710876160 0.583617400 H4 H 0.241290230 0.663080250 1.105682830 H5 H 0.035459590 0.727121710 0.815998030 H6 H 0.213573800 0.873594250 1.035695070 H7 H 0.050236030 0.628954890 0.962855230 H8 H 0.022524430 0.839464700 0.892901870 H9 H 0.254236780 0.570927930 1.242673330 H10 H 0.072221050 0.538414390 1.106593740 H11 H 0.018535580 0.946200690 0.971054660 H12 H 0.200551520 0.978714330 1.107103700 H13 H 0.199624160 0.729583090 0.508001730 H14 H 0.017606590 0.697077450 0.371930150 #END data_TH5_00637 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 21.3963 _cell_length_b 18.7445 _cell_length_c 12.8968 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.471042190 0.328185680 0.108509030 C2 C 0.381874320 0.503321510 0.265856380 C3 C 0.592591170 0.328212970 0.100505360 C4 C 0.649252360 0.327839460 0.154983440 C5 C 0.438078350 0.392186100 0.264422710 C6 C 0.649198570 0.327095820 0.263672360 C7 C 0.381925820 0.504064490 0.157168520 C8 C 0.592483730 0.326727120 0.317996670 C9 C 0.438097930 0.262830050 0.153657250 C10 C 0.410293160 0.448399570 0.101992940 C11 C 0.470942040 0.326810120 0.309661610 C12 C 0.536775080 0.327102980 0.263618110 C13 C 0.381844230 0.151726480 0.152071080 C14 C 0.536828990 0.327846510 0.154732680 C15 C 0.410237760 0.208120580 0.098520160 C16 C 0.438131360 0.392931120 0.155538410 C17 C 0.410188810 0.446912150 0.319487350 C18 C 0.410123520 0.206635450 0.316008930 C19 C 0.438041810 0.262086000 0.262542880 C20 C 0.381786330 0.150984810 0.260759480 C21 C 0.323805890 0.036424590 0.264211280 C22 C 0.323867360 0.037238380 0.145147780 C23 C 0.323981700 0.618648080 0.153559300 C24 C 0.323930290 0.617837550 0.272624320 C25 C 0.765079710 0.327075550 0.269017660 C26 C 0.765138520 0.327895960 0.149953090 N1 N 0.706755820 0.328192620 0.104133400 N2 N 0.706652040 0.326753380 0.314678400 N3 N 0.353111030 0.095271100 0.100281320 N4 N 0.352996850 0.093835930 0.310827300 N5 N 0.353214730 0.561233100 0.107024450 N6 N 0.353110040 0.559790760 0.317567000 O1 O 0.299950240 -0.009711030 0.094835010 O2 O 0.299847460 -0.011208880 0.313090820 O3 O 0.300069440 0.666279530 0.104612970 O4 O 0.299982120 0.664797910 0.322874380 O5 O 0.812905180 0.326760580 0.318681650 O6 O 0.813012970 0.328271900 0.100420010 H1 H 0.471082500 0.328764860 0.023995640 H2 H 0.593150260 0.328786270 0.016369360 H3 H 0.592960140 0.326152910 0.402134080 H4 H 0.410075980 0.449488010 0.017863340 H5 H 0.470898800 0.326235620 0.394175080 H6 H 0.410023580 0.208183250 0.014375560 H7 H 0.409887400 0.446847600 0.403631150 H8 H 0.409818960 0.205550570 0.400138040 H9 H 0.352877540 0.562503320 0.028547090 H10 H 0.352703030 0.559990090 0.396064600 H11 H 0.352584780 0.092562010 0.389303740 H12 H 0.352775900 0.095073090 0.021782650 H13 H 0.707539860 0.328740610 0.025646950 H14 H 0.707359250 0.326218910 0.393167060 #END data_TH5_00638 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.3462 _cell_length_b 18.9982 _cell_length_c 12.3285 _cell_angle_alpha 90.0 _cell_angle_beta 106.1767 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.186693100 1.062052920 0.730374190 C2 C 0.364726600 1.010805240 0.869503920 C3 C 0.120960280 1.053086690 0.864022850 C4 C 0.109140320 1.075875150 0.963266850 C5 C 0.284071170 1.088462230 0.843765350 C6 C 0.144302710 1.126249210 1.032166960 C7 C 0.329565430 0.960432240 0.800601360 C8 C 0.191322700 1.153885790 1.001896990 C9 C 0.188552000 1.131671920 0.669335640 C10 C 0.271280160 0.974351770 0.753105530 C11 C 0.251769430 1.155280620 0.857888720 C12 C 0.202681460 1.131099870 0.903805890 C13 C 0.166272350 1.214118080 0.515153790 C14 C 0.167454820 1.080635800 0.834780070 C15 C 0.159922470 1.147355890 0.558445360 C16 C 0.248846030 1.037997620 0.774740430 C17 C 0.341641250 1.075153290 0.890983900 C18 C 0.230287900 1.248153600 0.696310680 C19 C 0.223779620 1.182136570 0.738358640 C20 C 0.201437610 1.264490640 0.584050460 C21 C 0.180113100 1.351833250 0.428354160 C22 C 0.141592690 1.296651380 0.352879630 C23 C 0.411060900 0.878033210 0.823887050 C24 C 0.449578110 0.933212970 0.899376640 C25 C 0.085849020 1.123683790 1.167850540 C26 C 0.047332680 1.068496740 1.092377590 N1 N 0.062837590 1.049808510 0.996648000 N2 N 0.130952230 1.147388860 1.130118240 N3 N 0.138387700 1.232643240 0.404011320 N4 N 0.206509940 1.330221540 0.537473560 N5 N 0.354343280 0.897148370 0.781508000 N6 N 0.422456180 0.994729880 0.914973170 O1 O 0.116050500 1.308737320 0.255790710 O2 O 0.186654510 1.409895420 0.394149800 O3 O 0.429360990 0.822020130 0.803402390 O4 O 0.499966250 0.923168340 0.941795690 O5 O 0.077073930 1.144606190 1.253974520 O6 O 0.006471590 1.043435380 1.115628210 H1 H 0.159353060 1.022882860 0.676798450 H2 H 0.093471260 1.014071410 0.811276140 H3 H 0.218273910 1.192857400 1.055825880 H4 H 0.244432790 0.934998820 0.699889230 H5 H 0.279113180 1.194447430 0.911464900 H6 H 0.132597970 1.108741290 0.504401620 H7 H 0.369232430 1.113791280 0.944437090 H8 H 0.257407740 1.287526380 0.748933950 H9 H 0.329486520 0.860259960 0.731917470 H10 H 0.448380360 1.030592070 0.964903700 H11 H 0.231753860 1.367144740 0.586205240 H12 H 0.112849230 1.196811830 0.353233970 H13 H 0.037064100 1.013392070 0.947753300 H14 H 0.155958080 1.183731780 1.180727440 #END data_TH5_00639 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 11.8876 _cell_length_b 14.4249 _cell_length_c 12.1652 _cell_angle_alpha 90.0 _cell_angle_beta 128.977 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.060173790 0.034254800 0.496470540 C2 C 0.413169510 -0.157877300 0.675604850 C3 C 0.080189580 0.156759250 0.665114170 C4 C 0.157116150 0.231165200 0.757874700 C5 C 0.304073650 -0.007643870 0.586302370 C6 C 0.283295030 0.263430430 0.784178370 C7 C 0.286990610 -0.190143990 0.649297250 C8 C 0.332681540 0.221321710 0.717752570 C9 C 0.033828190 0.068221230 0.362947670 C10 C 0.168766630 -0.130556140 0.591091640 C11 C 0.293695950 0.093967400 0.545151400 C12 C 0.256103740 0.147921290 0.626357940 C13 C -0.102555160 0.102861060 0.115789120 C14 C 0.129695160 0.115598980 0.600004550 C15 C -0.096882320 0.069261620 0.227263810 C16 C 0.177667780 -0.039968030 0.559950280 C17 C 0.421261210 -0.065988300 0.643732770 C18 C 0.155605800 0.133815760 0.279893110 C19 C 0.160235910 0.100541770 0.389297200 C20 C 0.023624270 0.135120260 0.142089860 C21 C -0.111052110 0.172345550 -0.111438090 C22 C -0.249275310 0.137003870 -0.140250190 C23 C 0.393527740 -0.346518550 0.740088440 C24 C 0.531758710 -0.311168820 0.768919970 C25 C 0.317489110 0.384045500 0.948171590 C26 C 0.179271220 0.348695250 0.919365470 N1 N 0.111962680 0.275110290 0.826263180 N2 N 0.356389580 0.337611680 0.877219410 N3 N -0.231465720 0.105440560 -0.022909920 N4 N 0.012964220 0.167928140 0.028038090 N5 N 0.283704080 -0.282058240 0.682641510 N6 N 0.528124550 -0.219555930 0.733591210 O1 O -0.364948990 0.137013910 -0.257458820 O2 O -0.111575690 0.201814140 -0.204638540 O3 O 0.382416540 -0.425180220 0.766069200 O4 O 0.635817780 -0.360376040 0.818937070 O5 O 0.386721500 0.447922000 1.027398960 O6 O 0.133357260 0.383113940 0.974604600 H1 H -0.037938660 0.009163940 0.476016840 H2 H -0.017363040 0.132316280 0.645475360 H3 H 0.430484750 0.246829530 0.738843950 H4 H 0.071594910 -0.156225340 0.571142700 H5 H 0.391812850 0.119051340 0.565608060 H6 H -0.195187530 0.044448740 0.205766170 H7 H 0.519438990 -0.041703730 0.664503610 H8 H 0.252654860 0.158945880 0.299114890 H9 H 0.193305870 -0.306354240 0.664228870 H10 H 0.619966600 -0.197247110 0.753183600 H11 H 0.103176490 0.191457290 0.045393130 H12 H -0.323486730 0.082367980 -0.043542430 H13 H 0.021038240 0.252567260 0.808331450 H14 H 0.447691280 0.361675940 0.897265470 #END data_TH5_00640 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.0366 _cell_length_b 16.0963 _cell_length_c 24.1067 _cell_angle_alpha 90.0 _cell_angle_beta 112.9363 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.240226240 0.536242080 0.866658050 C2 C 0.124646380 0.760953760 0.782960210 C3 C 0.385646230 0.526240320 0.890721280 C4 C 0.458723380 0.559207110 0.921560330 C5 C 0.206390730 0.682436400 0.868729050 C6 C 0.468535940 0.629455840 0.958201520 C7 C 0.114831260 0.690705360 0.746319330 C8 C 0.405281540 0.666812620 0.964040460 C9 C 0.213086540 0.522617980 0.917875740 C10 C 0.151133890 0.615920440 0.771209390 C11 C 0.258385690 0.666253200 0.934469950 C12 C 0.333358320 0.633874510 0.933442530 C13 C 0.159600090 0.448473440 0.978828970 C14 C 0.323528220 0.563497790 0.896736070 C15 C 0.181664840 0.450731200 0.929771900 C16 C 0.196559490 0.612061450 0.832021770 C17 C 0.170773390 0.756493560 0.844531320 C18 C 0.201291670 0.591302580 1.003088280 C19 C 0.222914060 0.592994570 0.954582140 C20 C 0.169407410 0.518723340 1.015467770 C21 C 0.114742900 0.445582690 1.080014940 C22 C 0.103996870 0.368627910 1.039877400 C23 C 0.030097280 0.768347080 0.656197720 C24 C 0.040855120 0.845304670 0.696335810 C25 C 0.608348720 0.628335630 0.985490210 C26 C 0.597598540 0.551384750 0.945347340 N1 N 0.523240650 0.524070140 0.917061050 N2 N 0.542249220 0.660152210 0.988039170 N3 N 0.127654570 0.377616270 0.992807240 N4 N 0.146650210 0.513702140 1.063780700 N5 N 0.068443530 0.697965870 0.685316240 N6 N 0.087451200 0.834044280 0.756295380 O1 O 0.076751980 0.304987480 1.049087450 O2 O 0.096463250 0.446049100 1.122669970 O3 O -0.009185900 0.769730300 0.602988990 O4 O 0.010542370 0.910805950 0.676565990 O5 O 0.670361500 0.658558050 1.012744720 O6 O 0.650654000 0.517501570 0.939152400 H1 H 0.232594310 0.481619380 0.838165940 H2 H 0.378672780 0.471838760 0.862472780 H3 H 0.413500240 0.721173490 0.992517860 H4 H 0.143161410 0.561903070 0.742449770 H5 H 0.266013480 0.720879230 0.962958310 H6 H 0.173826600 0.396008380 0.901689870 H7 H 0.177991910 0.811234970 0.872500900 H8 H 0.208636340 0.645342690 1.031730560 H9 H 0.060812050 0.647755830 0.658289770 H10 H 0.094000660 0.885293420 0.782187950 H11 H 0.153381200 0.563938710 1.090644450 H12 H 0.120212520 0.326396710 0.966750170 H13 H 0.517049370 0.473320090 0.890758390 H14 H 0.550231950 0.710853850 1.014661710 #END data_TH5_00641 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.2216 _cell_length_b 21.7114 _cell_length_c 19.7076 _cell_angle_alpha 70.881 _cell_angle_beta 29.7479 _cell_angle_gamma 54.9629 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.036639910 0.212297050 0.757113230 C2 C -0.727659350 0.444378070 1.150293380 C3 C 0.495523090 0.158433480 0.593866650 C4 C 0.641216400 0.133161920 0.586276670 C5 C -0.360326870 0.297715550 1.017454180 C6 C 0.513669190 0.132857590 0.714253610 C7 C -0.600120870 0.444682680 1.022320230 C8 C 0.240293030 0.157826840 0.849955080 C9 C -0.045718350 0.155497380 0.816802510 C10 C -0.350998320 0.370883580 0.891222200 C11 C -0.199417340 0.211734870 0.993963630 C12 C 0.098001130 0.182679370 0.856458410 C13 C -0.094099520 0.058698430 0.826108800 C14 C 0.225781070 0.182982660 0.728249300 C15 C -0.005917320 0.107659270 0.757418440 C16 C -0.232553630 0.298020870 0.889248300 C17 C -0.606218370 0.370273880 1.147309530 C18 C -0.261170450 0.107056420 1.013512840 C19 C -0.173506020 0.155194510 0.945014430 C20 C -0.221664140 0.058398080 0.954091400 C21 C -0.277474030 -0.041400060 0.969663280 C22 C -0.137741610 -0.041068720 0.829467020 C23 C -0.972826500 0.595871220 1.153270490 C24 C -1.112528210 0.595539010 1.293457600 C25 C 0.935890840 0.081513050 0.573912500 C26 C 1.075605300 0.081852810 0.433721930 N1 N 0.913426330 0.107841740 0.453670330 N2 N 0.666349970 0.107253450 0.701578980 N3 N -0.059002140 0.009349450 0.770838110 N4 N -0.306123910 0.008770230 1.018763280 N5 N -0.728225900 0.519809980 1.030332410 N6 N -0.975298320 0.519218690 1.278237650 O1 O -0.100078090 -0.082130980 0.774979670 O2 O -0.356177000 -0.082749400 1.031958220 O3 O -1.071059000 0.658429260 1.151473030 O4 O -1.327130430 0.657821800 1.408447400 O5 O 1.054515430 0.060199110 0.571852050 O6 O 1.310620630 0.060830060 0.314867540 H1 H 0.135810010 0.212535400 0.657604440 H2 H 0.596174040 0.158437210 0.494143730 H3 H 0.143470730 0.157363310 0.948368820 H4 H -0.253956880 0.371795650 0.792767380 H5 H -0.298605030 0.211502960 1.093478740 H6 H 0.092609520 0.107446170 0.658388070 H7 H -0.706648110 0.370713370 1.246990340 H8 H -0.360145670 0.106379420 1.112629210 H9 H -0.638563860 0.520999660 0.938800290 H10 H -1.069822840 0.519968770 1.371529100 H11 H -0.398550250 0.007908470 1.111240450 H12 H 0.032777450 0.008929630 0.678485230 H13 H 1.008270710 0.107743340 0.360318570 H14 H 0.576998110 0.106705880 0.793053590 #END data_TH5_00642 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.552 _cell_length_b 10.6361 _cell_length_c 23.1934 _cell_angle_alpha 90.0 _cell_angle_beta 74.3463 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.311127050 0.657361210 0.911382930 C2 C 0.396708160 0.739086160 0.726538380 C3 C 0.243666880 0.459611620 0.934151400 C4 C 0.238754890 0.328922430 0.929573720 C5 C 0.387340920 0.622893320 0.817609500 C6 C 0.288334270 0.257107800 0.901215400 C7 C 0.347130580 0.810903740 0.754896510 C8 C 0.342876910 0.315907550 0.877403530 C9 C 0.361176750 0.668913200 0.941495740 C10 C 0.317567880 0.788293640 0.815024590 C11 C 0.402884730 0.524453760 0.858899030 C12 C 0.347333590 0.444940420 0.882114940 C13 C 0.410777520 0.740680190 1.013468690 C14 C 0.297664830 0.516884550 0.910525600 C15 C 0.360973730 0.740401620 0.991358520 C16 C 0.337672850 0.694838480 0.846018630 C17 C 0.416777980 0.644582070 0.758277580 C18 C 0.460186030 0.596710730 0.934609660 C19 C 0.410846860 0.596972530 0.913085030 C20 C 0.460358460 0.668873190 0.985108360 C21 C 0.513802890 0.739475570 1.057972160 C22 C 0.459489890 0.818140630 1.089038400 C23 C 0.354473680 0.934053750 0.662352730 C24 C 0.408781510 0.855371600 0.631285410 C25 C 0.229927450 0.060003910 0.919506670 C26 C 0.175614110 0.138675490 0.950567900 N1 N 0.185380570 0.266508620 0.952607430 N2 N 0.281422040 0.127393650 0.897672680 N3 N 0.412881280 0.811051920 1.063567900 N4 N 0.508927880 0.671954550 1.008628140 N5 N 0.328712130 0.903927410 0.721608690 N6 N 0.424753530 0.764814920 0.666676680 O1 O 0.457957990 0.881481510 1.132623620 O2 O 0.557515350 0.737262480 1.075682100 O3 O 0.335864630 1.016275010 0.636525000 O4 O 0.435413390 0.872029880 0.579572770 O5 O 0.227454920 -0.052735680 0.914664090 O6 O 0.127889750 0.091481660 0.971598170 H1 H 0.272576160 0.713204960 0.933432610 H2 H 0.205016280 0.514338410 0.956193220 H3 H 0.380984660 0.259449940 0.855538000 H4 H 0.279231370 0.844420690 0.836556670 H5 H 0.441436320 0.468615870 0.836845420 H6 H 0.322820750 0.796318910 1.013644010 H7 H 0.455201640 0.589526150 0.735906040 H8 H 0.498795570 0.541456290 0.912986430 H9 H 0.292974240 0.956561730 0.741485170 H10 H 0.460616400 0.713717860 0.645595460 H11 H 0.545059430 0.620571650 0.988627250 H12 H 0.377407310 0.863389680 1.084522310 H13 H 0.149185020 0.317124870 0.973204200 H14 H 0.316833150 0.074287720 0.877318950 #END data_TH5_00643 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.1304 _cell_length_b 13.8728 _cell_length_c 23.0769 _cell_angle_alpha 90.0 _cell_angle_beta 112.3299 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.957171630 0.696678980 0.252956190 C2 C 0.988800660 0.945483210 0.368993560 C3 C 0.856585020 0.722624100 0.132213190 C4 C 0.870437920 0.768926490 0.080853300 C5 C 1.070972060 0.846002450 0.304116350 C6 C 0.983923300 0.832763510 0.090101700 C7 C 0.875318870 0.881645570 0.359747450 C8 C 1.083671590 0.850367080 0.150719650 C9 C 1.103235960 0.648859440 0.283910580 C10 C 0.859895610 0.799502820 0.322400410 C11 C 1.167200740 0.814823890 0.270073030 C12 C 1.069196050 0.804366620 0.201147300 C13 C 1.270576270 0.520939830 0.330106470 C14 C 0.955507150 0.740412710 0.191882030 C15 C 1.129447130 0.553519510 0.302186650 C16 C 0.957283270 0.782050500 0.294852180 C17 C 1.086984820 0.927246820 0.340903940 C18 C 1.356535370 0.681260000 0.320699630 C19 C 1.216927370 0.712812400 0.293178010 C20 C 1.384061980 0.584777510 0.339359050 C21 C 1.561861100 0.455907920 0.387402340 C22 C 1.437542340 0.385977310 0.377268600 C23 C 0.785324730 0.981189860 0.426200610 C24 C 0.909633730 1.051127230 0.436324830 C25 C 0.901522250 0.865164710 -0.023909730 C26 C 0.777196900 0.795239520 -0.034040400 N1 N 0.773707950 0.753571280 0.019751000 N2 N 0.993542550 0.877233550 0.037666080 N3 N 1.302902290 0.425597000 0.349384840 N4 N 1.522741170 0.549261360 0.367310630 N5 N 0.780185120 0.902625200 0.388588920 N6 N 1.000021360 1.026282680 0.406504420 O1 O 1.456938060 0.302377240 0.392705690 O2 O 1.684826690 0.430563650 0.411271640 O3 O 0.698629350 0.994411440 0.449611120 O4 O 0.926493630 1.122621540 0.468163640 O5 O 0.917028280 0.906435140 -0.066947030 O6 O 0.689114460 0.778260210 -0.085517300 H1 H 0.868928740 0.647041700 0.245766490 H2 H 0.768345990 0.673336110 0.124542690 H3 H 1.171127100 0.899916300 0.157367350 H4 H 0.771666930 0.750545630 0.315540060 H5 H 1.255440610 0.864465200 0.277266030 H6 H 1.042366540 0.503512920 0.295236780 H7 H 1.174458070 0.977120900 0.348362860 H8 H 1.445155540 0.730088820 0.328075600 H9 H 0.697696510 0.857182000 0.382343620 H10 H 1.081425520 1.073041800 0.413608700 H11 H 1.605801760 0.594511160 0.374295640 H12 H 1.222058870 0.378651260 0.343013670 H13 H 0.691179780 0.707672510 0.012337380 H14 H 1.074925730 0.923523700 0.043608000 #END data_TH5_00644 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 26.4223 _cell_length_b 10.8201 _cell_length_c 21.9716 _cell_angle_alpha 90.0 _cell_angle_beta 32.8273 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.743007870 0.130112700 0.654159590 C2 C 0.631357370 0.314759950 0.609417010 C3 C 0.923817910 0.120371150 0.482188220 C4 C 1.008149760 0.185214530 0.401966020 C5 C 0.701797740 0.314886200 0.637617630 C6 C 1.008152190 0.314770880 0.401959130 C7 C 0.631351490 0.185204900 0.609427760 C8 C 0.923823280 0.379619040 0.482172000 C9 C 0.686326290 0.185112210 0.763794860 C10 C 0.666869420 0.120361380 0.623649580 C11 C 0.743011480 0.369884950 0.654147020 C12 C 0.840908880 0.314892630 0.561043230 C13 C 0.589475190 0.185242760 0.951104830 C14 C 0.840906320 0.185102100 0.561051530 C15 C 0.638311970 0.120391310 0.856657930 C16 C 0.701794050 0.185096960 0.637625700 C17 C 0.666879190 0.379612970 0.623630510 C18 C 0.638307330 0.379636150 0.856650650 C19 C 0.686325490 0.314903020 0.763790210 C20 C 0.589471720 0.314798450 0.951101850 C21 C 0.489650230 0.320996430 1.144168590 C22 C 0.489651270 0.179073700 1.144173370 C23 C 0.558723150 0.179011250 0.580384520 C24 C 0.558737450 0.320935730 0.580362350 C25 C 1.180545920 0.320949830 0.237955690 C26 C 1.180543790 0.179025730 0.237957820 N1 N 1.093655460 0.124506210 0.320626540 N2 N 1.093660880 0.375474160 0.320611370 N3 N 0.539960560 0.124543180 1.046870860 N4 N 0.539950990 0.375512240 1.046866450 N5 N 0.595335090 0.124495290 0.595013760 N6 N 0.595338820 0.375460380 0.595002850 O1 O 0.448429790 0.119961590 1.223899030 O2 O 0.448441880 0.380120830 1.223882180 O3 O 0.528717510 0.119886730 0.568415230 O4 O 0.528754520 0.380052340 0.568360770 O5 O 1.251732900 0.380069100 0.170215840 O6 O 1.251729860 0.119902630 0.170212560 H1 H 0.743003840 0.029373380 0.654166190 H2 H 0.924585540 0.020080890 0.481463590 H3 H 0.924595960 0.479909280 0.481432190 H4 H 0.666543290 0.020071090 0.623524080 H5 H 0.743011700 0.470624270 0.654140040 H6 H 0.637868760 0.020100940 0.857522570 H7 H 0.666555180 0.479903280 0.623497300 H8 H 0.637857710 0.479926650 0.857511030 H9 H 0.594860860 0.030938820 0.594840060 H10 H 0.594880120 0.469016730 0.594805070 H11 H 0.539310170 0.469068940 1.048104010 H12 H 0.539315360 0.030986760 1.048117590 H13 H 1.094763580 0.030949580 0.319566350 H14 H 1.094772770 0.469030750 0.319548200 #END data_TH5_00645 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.8615 _cell_length_b 10.9323 _cell_length_c 35.4372 _cell_angle_alpha 90.0 _cell_angle_beta 65.4742 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.359054940 1.328834160 0.644014450 C2 C 0.405709520 1.510964500 0.527583430 C3 C 0.453009170 1.319355280 0.670996260 C4 C 0.496864420 1.383608650 0.683530660 C5 C 0.376336270 1.511481110 0.600951470 C6 C 0.496915640 1.511834690 0.683450000 C7 C 0.405656100 1.382739750 0.527663960 C8 C 0.453113260 1.575941160 0.670833670 C9 C 0.290999890 1.383410110 0.672319500 C10 C 0.390820280 1.318759540 0.564698700 C11 C 0.359149710 1.566144390 0.643864620 C12 C 0.409996590 1.511804820 0.658508810 C13 C 0.174696790 1.383780480 0.720725650 C14 C 0.409944330 1.383347000 0.658590430 C15 C 0.233316420 1.319473330 0.696358290 C16 C 0.376284330 1.383024570 0.601032060 C17 C 0.390925740 1.575349100 0.564537630 C18 C 0.233415710 1.576056200 0.696193810 C19 C 0.291050090 1.511868210 0.672237680 C20 C 0.174746110 1.512005860 0.720643000 C21 C 0.054869860 1.518388790 0.770538050 C22 C 0.054815170 1.377923360 0.770627450 C23 C 0.435916430 1.376205990 0.452042660 C24 C 0.435981040 1.516673160 0.451953720 C25 C 0.586527720 1.518105160 0.709142150 C26 C 0.586475310 1.377638320 0.709227340 N1 N 0.541284900 1.323600560 0.696315230 N2 N 0.541385270 1.571991530 0.696158350 N3 N 0.115212180 1.323827470 0.745512770 N4 N 0.115307170 1.572219510 0.745351340 N5 N 0.420649330 1.322453270 0.490190490 N6 N 0.420746970 1.570841420 0.490035110 O1 O 0.005290900 1.319520860 0.791267760 O2 O 0.005394820 1.577008770 0.791109420 O3 O 0.448377200 1.317521880 0.420854150 O4 O 0.448503710 1.575016060 0.420690330 O5 O 0.623564010 1.576681290 0.719705670 O6 O 0.623472780 1.319186220 0.719857760 H1 H 0.359014550 1.229129240 0.644076310 H2 H 0.453368080 1.220095510 0.671174770 H3 H 0.453554390 1.675202290 0.670885330 H4 H 0.390916570 1.219497250 0.564422720 H5 H 0.359190880 1.665849290 0.643799540 H6 H 0.232742800 1.220213880 0.696645110 H7 H 0.391099490 1.674607790 0.564137470 H8 H 0.232918350 1.675317990 0.696352100 H9 H 0.420802110 1.229854850 0.489763530 H10 H 0.420981830 1.663434530 0.489491690 H11 H 0.114572650 1.664817150 0.745614140 H12 H 0.114404360 1.231233300 0.745890850 H13 H 0.541831290 1.231005550 0.696532770 H14 H 0.542000740 1.664588440 0.696264190 #END data_TH5_00646 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.89 _cell_length_b 20.9613 _cell_length_c 48.0524 _cell_angle_alpha 90.0 _cell_angle_beta 21.4527 _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 0.441510990 0.751086930 0.947357000 C2 C -0.004585990 0.909378670 0.965114710 C3 C -0.039831550 0.725388300 1.065330080 C4 C -0.469587760 0.708375010 1.142373150 C5 C -0.068124640 0.801069210 0.990920730 C6 C -0.852805950 0.698968300 1.183483550 C7 C 0.378638960 0.918785210 0.924002280 C8 C -0.806672100 0.706566970 1.147594560 C9 C 0.518123510 0.697997290 0.914330450 C10 C 0.538588330 0.868885190 0.916419050 C11 C -0.267716300 0.733678520 1.023440320 C12 C -0.381265230 0.723367620 1.071538310 C13 C 0.926579630 0.614123900 0.828126330 C14 C 0.002647880 0.732790060 1.030353210 C15 C 0.912246560 0.661119280 0.851037410 C16 C 0.315785980 0.810493070 0.949735600 C17 C -0.228273690 0.850061570 0.998687360 C18 C 0.145442460 0.642300240 0.933294350 C19 C 0.134219740 0.688574860 0.955513260 C20 C 0.543377560 0.604719850 0.869232950 C21 C 0.946443490 0.517821210 0.782306180 C22 C 1.366231200 0.528124520 0.737274020 C23 C 0.462133400 1.030865020 0.895463280 C24 C 0.042293240 1.020562230 0.940506900 C25 C -1.357544540 0.673380410 1.300881200 C26 C -0.937751860 0.683690120 1.255847740 N1 N -0.531297320 0.700311330 1.180365290 N2 N -1.273645910 0.682090330 1.260002380 N3 N 1.315143590 0.575653280 0.764772910 N4 N 0.572829070 0.557437970 0.844401100 N5 N 0.590511130 0.978564270 0.891563980 N6 N -0.151820380 0.960340980 0.971198420 O1 O 1.715089430 0.496721110 0.681809650 O2 O 0.945542510 0.477826660 0.764366500 O3 O 0.663981770 1.081248090 0.865717950 O4 O -0.105674150 1.062363880 0.948296640 O5 O -1.733309920 0.658723230 1.367311170 O6 O -0.963783590 0.677628740 1.284760670 H1 H 0.739495460 0.758402450 0.915389460 H2 H 0.254651320 0.732555730 1.034021080 H3 H -1.105500050 0.699174000 1.179934740 H4 H 0.835529010 0.876666560 0.884476870 H5 H -0.565695720 0.726367670 1.055406200 H6 H 1.210769400 0.668013000 0.818819290 H7 H -0.524629160 0.843278150 1.030391360 H8 H -0.149314270 0.634635180 0.964717850 H9 H 0.867682990 0.986072780 0.861701750 H10 H -0.428152430 0.954264760 1.000718910 H11 H 0.298807460 0.550088880 0.873516040 H12 H 1.594589070 0.581891720 0.734513500 H13 H -0.257708780 0.706951960 1.151423490 H14 H -1.553514970 0.675137730 1.290433280 #END data_TH5_00647 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 12.182 _cell_length_b 24.0612 _cell_length_c 12.0766 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.842449300 0.600549570 0.196132960 C2 C 0.881944850 0.554289790 0.538195220 C3 C 0.684038360 0.668971030 0.147851230 C4 C 0.636908910 0.721521330 0.163355110 C5 C 0.901990140 0.618159230 0.386302690 C6 C 0.686879280 0.760063530 0.234322120 C7 C 0.831978410 0.515746830 0.467228930 C8 C 0.784029190 0.746095140 0.289861890 C9 C 0.959119980 0.615654550 0.160562410 C10 C 0.817049810 0.528642520 0.355086160 C11 C 0.934930570 0.671879760 0.327473950 C12 C 0.829989000 0.694137680 0.274089370 C13 C 1.122253550 0.613536410 0.048413440 C14 C 0.779929480 0.655526240 0.202992340 C15 C 1.015005930 0.595332050 0.069474660 C16 C 0.851930990 0.579547230 0.315208450 C17 C 0.917039420 0.605769970 0.497095920 C18 C 1.115003650 0.672451080 0.211486880 C19 C 1.009182870 0.654264920 0.231659760 C20 C 1.172227290 0.652075460 0.119383900 C21 C 1.342713230 0.651700790 0.007099320 C22 C 1.287970550 0.609481390 -0.070643530 C23 C 0.808999580 0.448102250 0.620470990 C24 C 0.863727450 0.490327160 0.698215140 C25 C 0.541777280 0.829887570 0.196811970 C26 C 0.487032000 0.787664360 0.119077170 N1 N 0.540343200 0.737182710 0.109813750 N2 N 0.637140910 0.811843990 0.247287750 N3 N 1.182218180 0.594377350 -0.042212040 N4 N 1.279026210 0.669031710 0.095271070 N5 N 0.798339640 0.465050190 0.511668160 N6 N 0.895139940 0.539710940 0.649137210 O1 O 1.334581890 0.590978770 -0.150788320 O2 O 1.434923380 0.668378850 -0.008288260 O3 O 0.777710910 0.403338550 0.652756890 O4 O 0.878021810 0.480745070 0.795274320 O5 O 0.503666180 0.875542450 0.212331160 O6 O 0.403304460 0.798139440 0.069841360 H1 H 0.803594920 0.570579100 0.140952690 H2 H 0.644699450 0.639439540 0.092729790 H3 H 0.822051070 0.776234390 0.344616660 H4 H 0.778274550 0.498512560 0.300851160 H5 H 0.973784840 0.701847210 0.382660830 H6 H 0.977071550 0.565488650 0.014019100 H7 H 0.955631440 0.635311390 0.552731210 H8 H 1.154440030 0.702274000 0.265910420 H9 H 0.762129260 0.436793520 0.461425190 H10 H 0.931087150 0.567122920 0.701389870 H11 H 1.316193210 0.696849880 0.145774290 H12 H 1.147214330 0.566529560 -0.094201160 H13 H 0.503300690 0.709784370 0.058316230 H14 H 0.672274550 0.840113500 0.298274810 #END data_TH5_00648 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 17.9627 _cell_length_b 17.9665 _cell_length_c 17.9619 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.800510010 0.199500780 0.300568370 C2 C 0.898654840 0.292346490 0.102600640 C3 C 0.784350580 0.287295970 0.414690800 C4 C 0.752690780 0.352372790 0.443780360 C5 C 0.796197280 0.274326210 0.186925950 C6 C 0.707630110 0.397414190 0.398719920 C7 C 0.943714870 0.247303470 0.147658760 C8 C 0.694184070 0.377427110 0.324522400 C9 C 0.732016270 0.158668560 0.270859410 C10 C 0.914628070 0.215652220 0.212753680 C11 C 0.717116110 0.282859630 0.217173420 C12 C 0.725652740 0.313107370 0.296259050 C13 C 0.647647880 0.056287910 0.252726310 C14 C 0.770793620 0.267983760 0.341401410 C15 C 0.712722000 0.085389630 0.284403880 C16 C 0.841339130 0.229203230 0.232066600 C17 C 0.824458470 0.305786120 0.122587260 C18 C 0.622558220 0.175515010 0.194230140 C19 C 0.686875220 0.203790300 0.225715100 C20 C 0.602589770 0.101327070 0.207661750 C21 C 0.513512710 -0.002092530 0.186868860 C22 C 0.562873380 -0.051431760 0.236232960 C23 C 1.051430840 0.263756870 0.062837540 C24 C 1.002070690 0.313106040 0.013480980 C25 C 0.686879600 0.486520310 0.502134720 C26 C 0.736246750 0.437182180 0.551494910 N1 N 0.764576900 0.374396570 0.517255540 N2 N 0.677289390 0.461648780 0.429967430 N3 N 0.625647250 -0.017180510 0.264592540 N4 N 0.538364450 0.070066490 0.177293340 N5 N 1.017191540 0.235432440 0.125637610 N6 N 0.929902560 0.322681310 0.038350590 O1 O 0.547542360 -0.115577020 0.249095290 O2 O 0.457052370 -0.025128910 0.158616520 O3 O 1.115578900 0.250873860 0.047481000 O4 O 1.025097880 0.341344590 -0.042990760 O5 O 0.658651910 0.542989590 0.525156100 O6 O 0.749154880 0.452550020 0.615637930 H1 H 0.835548930 0.164477240 0.335604440 H2 H 0.819147200 0.252816150 0.450044430 H3 H 0.659220390 0.412683380 0.290112370 H4 H 0.949982250 0.180869150 0.247246410 H5 H 0.682081610 0.317883510 0.182133300 H6 H 0.747213760 0.050052830 0.319205530 H7 H 0.790047970 0.340735030 0.087316530 H8 H 0.587290770 0.209908610 0.159260980 H9 H 1.050407690 0.203021970 0.157615710 H10 H 0.898040830 0.355329840 0.005256000 H11 H 0.505265470 0.101912840 0.144633700 H12 H 0.657629310 -0.050385210 0.297010680 H13 H 0.797006120 0.342435860 0.550470670 H14 H 0.644632010 0.494735700 0.398106790 #END data_TH5_00649 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 22.7951 _cell_length_b 7.3599 _cell_length_c 20.311 _cell_angle_alpha 90.0 _cell_angle_beta 54.6811 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.731025170 0.787100430 0.858993950 C2 C 0.593648880 0.331547560 0.905077610 C3 C 0.722468940 0.928754360 0.981698300 C4 C 0.729151490 0.903744690 1.045478960 C5 C 0.698251730 0.465872720 0.887016270 C6 C 0.749101830 0.733705290 1.057697020 C7 C 0.573699530 0.501583310 0.892856910 C8 C 0.762388260 0.588496790 1.006148850 C9 C 0.804536210 0.723854670 0.786653920 C10 C 0.616448030 0.654503550 0.877629530 C11 C 0.767946950 0.472404310 0.881605980 C12 C 0.755665250 0.614360720 0.943350300 C13 C 0.915663090 0.738936910 0.654216160 C14 C 0.735680280 0.784708510 0.931109190 C15 C 0.849652690 0.816363080 0.714887700 C16 C 0.678265530 0.636216850 0.874775420 C17 C 0.656369240 0.314245440 0.902082510 C18 C 0.889571250 0.476101830 0.739331520 C19 C 0.824521870 0.553504520 0.798892430 C20 C 0.935611640 0.568892660 0.666431310 C21 C 1.051094290 0.576490160 0.530494940 C22 C 1.029240330 0.762763400 0.517112670 C23 C 0.464951190 0.371073400 0.910884460 C24 C 0.486801650 0.184806300 0.924279340 C25 C 0.743284600 0.848432960 1.176173530 C26 C 0.721424160 1.034700740 1.162792890 N1 N 0.716448520 1.044352040 1.098227090 N2 N 0.755093700 0.714962530 1.121896380 N3 N 0.963121630 0.826404980 0.580776330 N4 N 1.001763640 0.497000240 0.604437890 N5 N 0.510880280 0.512500890 0.896371230 N6 N 0.549528070 0.183116260 0.920037230 O1 O 1.067427970 0.846840620 0.455164870 O2 O 1.107493900 0.505396820 0.479701920 O3 O 0.411343540 0.391420810 0.912979320 O4 O 0.451393750 0.049974070 0.937543700 O5 O 0.749575900 0.821549540 1.230441120 O6 O 0.709495520 1.162999040 1.205917590 H1 H 0.715511540 0.919315990 0.849492640 H2 H 0.706997410 1.060932930 0.972765030 H3 H 0.777800310 0.457416580 1.016134860 H4 H 0.600521790 0.785512010 0.868255380 H5 H 0.783456210 0.340182480 0.891107480 H6 H 0.834721800 0.948066250 0.704822070 H7 H 0.671331990 0.181997080 0.911622390 H8 H 0.905524490 0.344537620 0.748177370 H9 H 0.495783850 0.634398560 0.887662140 H10 H 0.563241600 0.059439320 0.928984260 H11 H 1.016907330 0.374310500 0.612382290 H12 H 0.949450070 0.949294380 0.571075200 H13 H 0.701987700 1.167925320 1.090169540 H14 H 0.769454490 0.592961070 1.131480040 #END data_TH5_00650 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.2191 _cell_length_b 21.9142 _cell_length_c 20.5034 _cell_angle_alpha 90.0 _cell_angle_beta 100.8394 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.192865100 0.873393160 0.849220510 C2 C 0.076338150 1.041582240 0.908021880 C3 C 0.202308830 0.860589950 0.724413420 C4 C 0.238307840 0.882331160 0.669699640 C5 C 0.202948830 0.982052700 0.876801590 C6 C 0.297324210 0.934063770 0.676232140 C7 C 0.017322830 0.989849990 0.901491920 C8 C 0.320400750 0.964110260 0.737484550 C9 C 0.284482560 0.865305170 0.901036880 C10 C 0.051596510 0.933915710 0.882476230 C11 C 0.302086900 0.969136040 0.861310830 C12 C 0.284560280 0.942347530 0.791229150 C13 C 0.398245960 0.814026970 0.984837070 C14 C 0.225438830 0.890520680 0.784685160 C15 C 0.311371160 0.814013800 0.939313890 C16 C 0.143826240 0.930227190 0.870258200 C17 C 0.169692140 1.037436490 0.895544750 C18 C 0.429460160 0.917533740 0.952391650 C19 C 0.343604470 0.917132040 0.907583290 C20 C 0.457259420 0.865760620 0.991373290 C21 C 0.577289560 0.815323680 1.078051620 C22 C 0.512641190 0.758652500 1.070893160 C23 C -0.115940490 1.048787880 0.933382140 C24 C -0.051293710 1.105460670 0.940529620 C25 C 0.313327650 0.928054090 0.558008050 C26 C 0.248671180 0.871385830 0.550850690 N1 N 0.217198270 0.853883970 0.607845640 N2 N 0.331519500 0.954097570 0.620499260 N3 N 0.428729630 0.763545330 1.024615210 N4 N 0.543045770 0.863762170 1.037278580 N5 N -0.075035280 0.996069930 0.914396870 N6 N 0.039287880 1.096280910 0.927052010 O1 O 0.534110050 0.713200830 1.103576050 O2 O 0.652625000 0.817081300 1.116689570 O3 O -0.196728760 1.050534120 0.943709350 O4 O -0.078226710 1.154424110 0.956803540 O5 O 0.345684300 0.948169510 0.512039660 O6 O 0.227152100 0.844292510 0.498917480 H1 H 0.146974470 0.833167940 0.844142350 H2 H 0.156685450 0.820504410 0.718827850 H3 H 0.366143080 1.004119530 0.742011180 H4 H 0.005327750 0.894144060 0.877562930 H5 H 0.347972120 1.009363810 0.866390870 H6 H 0.266211690 0.773729970 0.934639920 H7 H 0.214794870 1.077757100 0.900746520 H8 H 0.475665720 0.957345430 0.957837780 H9 H -0.118488270 0.959105740 0.909890900 H10 H 0.081067280 1.134032950 0.931971900 H11 H 0.586417480 0.900779460 1.042551810 H12 H 0.386864220 0.725848250 1.020454120 H13 H 0.174653810 0.816477180 0.602363480 H14 H 0.374219280 0.991401900 0.624452890 #END data_TH5_00651 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.7213 _cell_length_b 25.2407 _cell_length_c 12.5351 _cell_angle_alpha 90.0 _cell_angle_beta 116.2157 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.703325710 0.383425340 0.696521590 C2 C 1.083639820 0.413039120 1.011217710 C3 C 0.641912370 0.446967050 0.516723420 C4 C 0.680172170 0.468288170 0.432230890 C5 C 0.956152800 0.380383340 0.811620640 C6 C 0.805069400 0.452751170 0.431021040 C7 C 0.958744180 0.428574430 1.012430210 C8 C 0.891839200 0.415878170 0.514304520 C9 C 0.709820660 0.323944580 0.676587420 C10 C 0.831888450 0.419892890 0.912392920 C11 C 0.934476210 0.354670800 0.694284190 C12 C 0.853287500 0.395033670 0.597389530 C13 C 0.630475520 0.233581110 0.643435820 C14 C 0.728163110 0.410597970 0.598600000 C15 C 0.608027590 0.286915690 0.660754650 C16 C 0.831031440 0.395947850 0.812833980 C17 C 1.081816090 0.388804280 0.909967790 C18 C 0.857955020 0.255824040 0.658346560 C19 C 0.834945780 0.308378840 0.675379670 C20 C 0.755375740 0.218043150 0.642234140 C21 C 0.679428690 0.124173720 0.607992590 C22 C 0.542607890 0.141194590 0.609313280 C23 C 1.084308300 0.462951940 1.218238490 C24 C 1.221129540 0.445937820 1.216906350 C25 C 0.761466700 0.511501950 0.259497460 C26 C 0.624651880 0.528525290 0.260829020 N1 N 0.597062910 0.505074920 0.347747830 N2 N 0.839006610 0.474978600 0.345404940 N3 N 0.531326420 0.194669440 0.627050050 N4 N 0.773279430 0.164569900 0.624726820 N5 N 0.965460950 0.452542920 1.115046100 N6 N 1.207399390 0.422444760 1.112701340 O1 O 0.451795640 0.109829650 0.595753130 O2 O 0.702592590 0.078630320 0.593311180 O3 O 1.081620900 0.483922100 1.303755630 O4 O 1.332432530 0.452738930 1.301307780 O5 O 0.798012980 0.528987090 0.188163670 O6 O 0.547219450 0.560197310 0.190612350 H1 H 0.606210690 0.395506200 0.697465580 H2 H 0.545005170 0.459258650 0.516891790 H3 H 0.988302550 0.404117610 0.512602920 H4 H 0.735793360 0.432071030 0.914249650 H5 H 1.031596860 0.342591010 0.693349460 H6 H 0.510975220 0.298527820 0.661532320 H7 H 1.179087180 0.376926450 0.909951100 H8 H 0.954276830 0.243380040 0.657265620 H9 H 0.876113080 0.463975330 1.117244330 H10 H 1.298434950 0.411443480 1.113143870 H11 H 0.862944600 0.152750820 0.623633460 H12 H 0.440609500 0.205290520 0.627707100 H13 H 0.506562190 0.516683250 0.347530270 H14 H 0.928881930 0.464143210 0.343429960 #END data_TH5_00652 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.2983 _cell_length_b 10.6747 _cell_length_c 27.5903 _cell_angle_alpha 90.0 _cell_angle_beta 118.8054 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.275424900 1.098318360 0.681637450 C2 C 0.189027770 1.392329640 0.559867840 C3 C 0.362543380 0.932061260 0.672428410 C4 C 0.429288840 0.907159740 0.670888560 C5 C 0.287419560 1.295317820 0.641317990 C6 C 0.478058800 1.005442680 0.676050320 C7 C 0.140256940 1.294050520 0.554706820 C8 C 0.460133190 1.128729940 0.682755570 C9 C 0.304532730 1.169230720 0.736281540 C10 C 0.165435800 1.195894140 0.593190120 C11 C 0.365683510 1.280213320 0.691189890 C12 C 0.394141620 1.152475760 0.684228440 C13 C 0.318925340 1.219212760 0.825889160 C14 C 0.345284270 1.054014830 0.679058470 C15 C 0.287281490 1.144860920 0.778124630 C16 C 0.238561280 1.196859320 0.636147000 C17 C 0.263030100 1.392561270 0.603518400 C18 C 0.384864730 1.341536310 0.788451640 C19 C 0.353388790 1.267694650 0.741452080 C20 C 0.367690980 1.317501020 0.831049670 C21 C 0.384815580 1.373611360 0.923658030 C22 C 0.331392780 1.265943630 0.918004040 C23 C 0.036548400 1.389463490 0.470514660 C24 C 0.089977720 1.497120110 0.476165470 C25 C 0.566920260 0.858671690 0.667853710 C26 C 0.513491590 0.751007800 0.662194770 N1 N 0.449358900 0.785981810 0.664284400 N2 N 0.543832470 0.976368740 0.674282380 N3 N 0.303411020 1.198665870 0.869281810 N4 N 0.397875170 1.389068110 0.879277460 N5 N 0.067122270 1.297644880 0.510647430 N6 N 0.161595650 1.488030170 0.520647750 O1 O 0.315246930 1.242330130 0.953786290 O2 O 0.413187010 1.439682150 0.964154600 O3 O -0.027572370 1.385959840 0.433502460 O4 O 0.070373400 1.583299950 0.443857390 O5 O 0.624897530 0.840984800 0.666709070 O6 O 0.526951660 0.643623620 0.656329750 H1 H 0.237501150 1.021898530 0.677623210 H2 H 0.325177930 0.855303070 0.668396830 H3 H 0.498272400 1.204134490 0.686712500 H4 H 0.127229340 1.120260160 0.588818550 H5 H 0.403602670 1.356638000 0.695200740 H6 H 0.249597530 1.069004670 0.774542330 H7 H 0.300329950 1.469090930 0.607139670 H8 H 0.422679830 1.417853130 0.792858440 H9 H 0.031251320 1.227319340 0.506383020 H10 H 0.196165400 1.559640990 0.523835270 H11 H 0.433188520 1.460372320 0.883599230 H12 H 0.268286340 1.128025280 0.866147270 H13 H 0.414691570 0.714037000 0.660494280 H14 H 0.579606600 1.046367290 0.677953610 #END data_TH5_00653 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 17.4492 _cell_length_b 31.2207 _cell_length_c 11.6859 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.684042900 0.551301080 0.791281860 C2 C 0.468551800 0.541261820 0.613875410 C3 C 0.808575480 0.546319760 0.669412670 C4 C 0.852846240 0.563287920 0.580232350 C5 C 0.581285930 0.580016800 0.671441320 C6 C 0.827070670 0.599316190 0.519870030 C7 C 0.494325140 0.505234190 0.674240180 C8 C 0.756996500 0.618413100 0.548622520 C9 C 0.672716770 0.590492040 0.867844180 C10 C 0.564083010 0.506725470 0.733506890 C11 C 0.636338600 0.617978990 0.679568140 C12 C 0.713661630 0.601458490 0.636754250 C13 C 0.672018540 0.631348700 1.042359630 C14 C 0.739484550 0.565365620 0.697227190 C15 C 0.685261470 0.592731130 0.984545930 C16 C 0.607106950 0.543923770 0.731913000 C17 C 0.512507200 0.578820330 0.612713440 C18 C 0.633675890 0.664823500 0.863763540 C19 C 0.646891810 0.626585220 0.807373970 C20 C 0.646237950 0.667376160 0.981999820 C21 C 0.644320280 0.711177160 1.159056390 C22 C 0.672559160 0.671710180 1.225178640 C23 C 0.379318390 0.463603010 0.617748370 C24 C 0.351087640 0.503069110 0.551611430 C25 C 0.942704260 0.598852830 0.396426570 C26 C 0.970937400 0.559383150 0.462545310 N1 N 0.922889690 0.545324490 0.548720290 N2 N 0.872958730 0.615115580 0.431788650 N3 N 0.683753730 0.635339040 1.159893840 N4 N 0.633809980 0.705129190 1.042968250 N5 N 0.448752060 0.468555080 0.673064500 N6 N 0.398822320 0.538346510 0.556138360 O1 O 0.684035130 0.672646060 1.327023160 O2 O 0.632283330 0.744995160 1.205810220 O3 O 0.343078000 0.430684670 0.620794470 O4 O 0.291332320 0.503029440 0.499545500 O5 O 0.979187530 0.614385960 0.319080290 O6 O 1.030939030 0.542029950 0.440277340 H1 H 0.704083240 0.523286220 0.838218480 H2 H 0.829051520 0.518421210 0.715603650 H3 H 0.737565210 0.646292510 0.501355350 H4 H 0.583516270 0.478657120 0.779967300 H5 H 0.616292930 0.645992240 0.632629690 H6 H 0.705215360 0.565029840 1.032074770 H7 H 0.492034300 0.606531970 0.565722950 H8 H 0.613714630 0.692900430 0.817842090 H9 H 0.466616180 0.442282640 0.716279170 H10 H 0.379466200 0.564106940 0.512162830 H11 H 0.615192050 0.731417080 1.000536760 H12 H 0.702360730 0.609592070 1.204640080 H13 H 0.942249030 0.519289440 0.591523130 H14 H 0.855096520 0.641117770 0.387420440 #END data_TH5_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 7.2188 _cell_length_b 17.5031 _cell_length_c 43.3631 _cell_angle_alpha 90.0 _cell_angle_beta 27.5962 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.424585470 0.268994700 0.031154160 C2 C 0.647865830 0.431712510 0.070648000 C3 C 0.955488960 0.258012430 -0.090839440 C4 C 1.352364270 0.242207020 -0.157565130 C5 C 0.757862740 0.311105580 0.029215270 C6 C 1.631034520 0.222236230 -0.175913000 C7 C 0.369187160 0.451682650 0.088998090 C8 C 1.513124060 0.218052340 -0.127554860 C9 C 0.308262900 0.196688380 0.065933840 C10 C 0.285041620 0.400874560 0.077297990 C11 C 0.940323650 0.232035230 -0.002802060 C12 C 1.120829720 0.233745240 -0.061813130 C13 C -0.092321910 0.087636880 0.138649080 C14 C 0.841653890 0.253750610 -0.043431880 C15 C -0.029677310 0.152610770 0.111156960 C16 C 0.478687670 0.331112390 0.047597020 C17 C 0.842696640 0.360911950 0.040579150 C18 C 0.527921310 0.112652550 0.074448770 C19 C 0.587428550 0.176682660 0.047554890 C20 C 0.186330850 0.067668670 0.120305180 C21 C -0.213511480 -0.045676970 0.194392790 C22 C -0.518770900 -0.023801070 0.214489550 C23 C 0.242695030 0.576930200 0.132578700 C24 C 0.548008140 0.555056400 0.112471030 C25 C 2.170534010 0.209425250 -0.294420870 C26 C 1.865268180 0.231308450 -0.274322150 N1 N 1.482778780 0.245680290 -0.207312970 N2 N 2.022603870 0.206995510 -0.242855860 N3 N -0.427824090 0.041248600 0.184429560 N4 N 0.111961460 0.002568940 0.148896500 N5 N 0.182500610 0.522694030 0.118770810 N6 N 0.722311390 0.484006600 0.083229670 O1 O -0.816531850 -0.061096300 0.253817110 O2 O -0.256922410 -0.101204390 0.216968460 O3 O 0.068738410 0.637360710 0.158595670 O4 O 0.628453000 0.597266840 0.121728150 O5 O 2.514999690 0.195434310 -0.351368160 O6 O 1.955415080 0.235556890 -0.314525460 H1 H 0.207893730 0.284524530 0.045422350 H2 H 0.742115270 0.273416470 -0.077161170 H3 H 1.731198260 0.202541260 -0.142284090 H4 H 0.068817430 0.416890390 0.091691760 H5 H 1.157008170 0.216510540 -0.017067950 H6 H -0.247230760 0.167566440 0.125692010 H7 H 1.057906410 0.346007190 0.026567720 H8 H 0.741781540 0.096693820 0.060584080 H9 H -0.019483060 0.537911630 0.132298890 H10 H 0.922839320 0.470383640 0.070250260 H11 H 0.310538610 -0.012575740 0.136129460 H12 H -0.631720330 0.054948960 0.198162140 H13 H 1.284940450 0.260036770 -0.194821360 H14 H 2.227231020 0.192500190 -0.256863080 #END data_TH5_00655 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 21.2653 _cell_length_b 10.4719 _cell_length_c 16.8187 _cell_angle_alpha 90.0 _cell_angle_beta 50.6863 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.724733970 0.505196730 0.878973800 C2 C 0.953011190 0.704489500 0.679998580 C3 C 0.664176600 0.412600360 0.796659780 C4 C 0.673862670 0.330039820 0.724024350 C5 C 0.872745690 0.512590850 0.747972300 C6 C 0.744672590 0.256492640 0.660106340 C7 C 0.882202680 0.778036910 0.743918230 C8 C 0.805871370 0.265432030 0.668754730 C9 C 0.737679670 0.414823450 0.938845090 C10 C 0.806254810 0.718122590 0.810214500 C11 C 0.855783810 0.369083090 0.760679330 C12 C 0.795817970 0.347161430 0.740646490 C13 C 0.708522770 0.313719580 1.087418090 C14 C 0.724879310 0.420839620 0.804681460 C15 C 0.687814940 0.401476180 1.044464040 C16 C 0.801808890 0.586271000 0.812005800 C17 C 0.947949430 0.570947640 0.682306930 C18 C 0.829511450 0.254315970 0.916564690 C19 C 0.808619220 0.341146200 0.874812080 C20 C 0.779335190 0.240178700 1.023501420 C21 C 0.752590530 0.132512170 1.173652860 C22 C 0.675020090 0.213076400 1.243670970 C23 C 0.961626790 0.979284840 0.676860070 C24 C 1.039195230 0.898715830 0.606830700 C25 C 0.695410250 0.159484920 0.573954140 C26 C 0.617843520 0.240060800 0.643968400 N1 N 0.614571530 0.318123300 0.712758820 N2 N 0.751740280 0.175653960 0.588939520 N3 N 0.660402250 0.296522080 1.193357240 N4 N 0.797578340 0.154065880 1.069540890 N5 N 0.890094570 0.910577300 0.739085530 N6 N 1.027260630 0.768106220 0.615271310 O1 O 0.630270800 0.203630870 1.336097980 O2 O 0.772458060 0.055932190 1.207746280 O3 O 0.963506270 1.094494660 0.677092060 O4 O 1.105698000 0.946801320 0.548710310 O5 O 0.705995620 0.087340180 0.510454700 O6 O 0.563808790 0.235056630 0.638793250 H1 H 0.669675340 0.562387400 0.928674800 H2 H 0.609126020 0.469112940 0.845770350 H3 H 0.860451070 0.208082640 0.618902610 H4 H 0.751810890 0.775940560 0.859379510 H5 H 0.910846080 0.311900960 0.710975860 H6 H 0.632863780 0.457939850 1.094626850 H7 H 1.003133850 0.514897610 0.632515650 H8 H 0.884194280 0.196923630 0.867770190 H9 H 0.839493000 0.964957700 0.784797500 H10 H 1.078924850 0.716263260 0.568660490 H11 H 0.848518600 0.100285150 1.024369630 H12 H 0.609075810 0.348965740 1.240498950 H13 H 0.563104360 0.370647060 0.758370990 H14 H 0.802536610 0.121944570 0.542244980 #END data_TH5_00656 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 15.9777 _cell_length_b 20.7853 _cell_length_c 17.5506 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.765726560 0.545115870 0.831186560 C2 C 0.882614180 0.722024400 0.760802600 C3 C 0.848667860 0.471556640 0.924470790 C4 C 0.887306620 0.464764770 0.995691020 C5 C 0.808799080 0.656663540 0.851779810 C6 C 0.887200320 0.516134580 1.047444680 C7 C 0.882718250 0.670656190 0.709047920 C8 C 0.848457540 0.574350470 1.028031320 C9 C 0.677560010 0.566377350 0.853758520 C10 C 0.845552490 0.611962950 0.728993380 C11 C 0.765530150 0.640187500 0.926967180 C12 C 0.810471950 0.580643480 0.957618050 C13 C 0.527017470 0.565505630 0.854824850 C14 C 0.810576970 0.529180340 0.905771470 C15 C 0.602980420 0.540256420 0.828408630 C16 C 0.808905030 0.605201870 0.799932430 C17 C 0.845342700 0.714756010 0.832558500 C18 C 0.602766170 0.643053130 0.931962230 C19 C 0.677452960 0.617841720 0.905603660 C20 C 0.526910380 0.616878150 0.906574130 C21 C 0.371732040 0.618378990 0.910102090 C22 C 0.371849350 0.562104110 0.853410830 C23 C 0.958794250 0.735629690 0.612841170 C24 C 0.958687100 0.791900480 0.669539790 C25 C 0.966308650 0.452146910 1.142544870 C26 C 0.966430820 0.395874970 1.085848210 N1 N 0.926593750 0.407739660 1.017386540 N2 N 0.926389440 0.507250040 1.117640060 N3 N 0.450100840 0.540964300 0.831097830 N4 N 0.449893540 0.640482300 0.931341800 N5 N 0.920507180 0.680027700 0.638307410 N6 N 0.920299120 0.779536530 0.738560350 O1 O 0.307823540 0.538271840 0.830230350 O2 O 0.307609100 0.641422120 0.934161780 O3 O 0.990240360 0.740032690 0.550514130 O4 O 0.990052860 0.843181480 0.654453740 O5 O 0.998945430 0.448160400 1.204402670 O6 O 0.999176870 0.345008400 1.100466790 H1 H 0.765809120 0.505173300 0.790942800 H2 H 0.849100950 0.431493600 0.884822630 H3 H 0.848730320 0.613819540 1.068507610 H4 H 0.845975690 0.572498800 0.688511450 H5 H 0.765450310 0.680133150 0.967206680 H6 H 0.602370280 0.500484180 0.788353630 H7 H 0.845599030 0.754823250 0.872202090 H8 H 0.601990440 0.682817580 0.972025690 H9 H 0.921067370 0.643366560 0.600330500 H10 H 0.920714310 0.817063130 0.775334080 H11 H 0.448818210 0.677572010 0.968721360 H12 H 0.449180410 0.503863580 0.793730250 H13 H 0.927190220 0.370219940 0.980604790 H14 H 0.926824470 0.543918770 1.155608290 #END data_TH5_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 10.9664 _cell_length_b 18.4364 _cell_length_c 14.5779 _cell_angle_alpha 90.0 _cell_angle_beta 61.0443 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.430991500 0.776512630 0.024029620 C2 C 0.261928130 0.575170260 -0.014372770 C3 C 0.671819340 0.771835570 0.018256270 C4 C 0.813775290 0.754537290 -0.038890750 C5 C 0.418388190 0.676783450 -0.081663380 C6 C 0.869116840 0.726332790 -0.140578180 C7 C 0.206582820 0.603375230 0.087313520 C8 C 0.782559700 0.715395020 -0.185223490 C9 C 0.413369150 0.827718380 -0.051203970 C10 C 0.257749950 0.668741630 0.104328670 C11 C 0.533411580 0.724313420 -0.164164670 C12 C 0.642572530 0.732611490 -0.128271670 C13 C 0.343156300 0.935615160 -0.106078910 C14 C 0.587131550 0.760868360 -0.026401230 C15 C 0.350889240 0.895313690 -0.027559680 C16 C 0.362945410 0.705038660 0.020206960 C17 C 0.368498710 0.612301570 -0.099155210 C18 C 0.461614350 0.838873530 -0.231035950 C19 C 0.468805980 0.799462080 -0.153074660 C20 C 0.398488510 0.907409170 -0.207764290 C21 C 0.328720020 1.017308520 -0.269089330 C22 C 0.268101480 1.048205850 -0.157696400 C23 C 0.042694190 0.499962080 0.161431890 C24 C 0.103332470 0.469060730 0.050038260 C25 C 1.105317900 0.718466370 -0.158199010 C26 C 1.044690830 0.749357900 -0.046801060 N1 N 0.903690570 0.764521670 0.002422610 N2 N 1.010894860 0.709884540 -0.194558880 N3 N 0.281306450 1.004008500 -0.086440350 N4 N 0.388488670 0.949367860 -0.283419320 N5 N 0.100682400 0.564625680 0.169317150 N6 N 0.207884860 0.509992140 -0.027663690 O1 O 0.212945780 1.107010720 -0.134612890 O2 O 0.324088230 1.050377860 -0.338812270 O3 O -0.049158280 0.469582630 0.236432850 O4 O 0.062011730 0.412932200 0.032235720 O5 O 1.227005260 0.702886280 -0.209864500 O6 O 1.115864610 0.759507750 -0.005652650 H1 H 0.387956060 0.798442850 0.103099560 H2 H 0.630023000 0.793641990 0.096914710 H3 H 0.826443440 0.693531320 -0.263996600 H4 H 0.214189110 0.690105900 0.183355440 H5 H 0.576439280 0.702378940 -0.243231710 H6 H 0.307732490 0.917645080 0.050903850 H7 H 0.410617010 0.590000930 -0.177562870 H8 H 0.504122300 0.817535160 -0.310003390 H9 H 0.059676220 0.584322710 0.243192520 H10 H 0.246820800 0.488951200 -0.100650390 H11 H 0.427986210 0.929716350 -0.357214280 H12 H 0.240874150 1.025089890 -0.013371050 H13 H 0.865224450 0.784836830 0.075778070 H14 H 1.052361370 0.689472930 -0.268071340 #END data_TH5_00658 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 17.5001 _cell_length_b 15.8311 _cell_length_c 12.2994 _cell_angle_alpha 90.0 _cell_angle_beta 65.2153 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.167787840 0.750777640 0.036335510 C2 C 0.280687210 0.991660160 -0.102578060 C3 C 0.099397370 0.668628880 -0.083481490 C4 C 0.109919510 0.630327060 -0.191561510 C5 C 0.280754090 0.839717140 -0.102667620 C6 C 0.189128830 0.630326490 -0.289011330 C7 C 0.201480000 0.991661590 -0.005126470 C8 C 0.257898010 0.668629900 -0.278484210 C9 C 0.235218970 0.706320970 0.063823290 C10 C 0.161829780 0.915047550 0.043649460 C11 C 0.314382110 0.750777740 -0.144016370 C12 C 0.246957230 0.706291240 -0.171490370 C13 C 0.293053790 0.630390470 0.181366200 C14 C 0.167605090 0.706290290 -0.073863650 C15 C 0.224281470 0.668676440 0.170825900 C16 C 0.201402800 0.839718340 -0.005041750 C17 C 0.320331520 0.915044900 -0.151358440 C18 C 0.382783550 0.668682780 -0.024167790 C19 C 0.314572550 0.706322860 -0.033801050 C20 C 0.372264330 0.630394710 0.083920130 C21 C 0.435583240 0.552120020 0.200513690 C22 C 0.348812150 0.552118060 0.307263060 C23 C 0.197712320 1.148282420 -0.000456120 C24 C 0.284478460 1.148280950 -0.107219060 C25 C 0.133368980 0.552047510 -0.414903890 C26 C 0.046596700 0.552054130 -0.308154180 N1 N 0.043273220 0.591498090 -0.206033740 N2 N 0.196711740 0.591498040 -0.394808190 N3 N 0.285469980 0.591567880 0.287167240 N4 N 0.438913460 0.591579040 0.098400690 N5 N 0.164368440 1.069346650 0.040536120 N6 N 0.317806480 1.069344030 -0.148233590 O1 O 0.337253110 0.519798940 0.401796020 O2 O 0.496310110 0.519789610 0.206106100 O3 O 0.161578800 1.212953640 0.044034650 O4 O 0.320627520 1.212950560 -0.151684830 O5 O 0.144925250 0.519743330 -0.509445540 O6 O -0.014142240 0.519763060 -0.313762550 H1 H 0.106197460 0.750780070 0.112110800 H2 H 0.037815780 0.668277300 -0.008585160 H3 H 0.318947860 0.668280960 -0.354463350 H4 H 0.100513180 0.915748710 0.119085370 H5 H 0.375972770 0.750782100 -0.219791060 H6 H 0.163229680 0.668323640 0.246801480 H7 H 0.381648620 0.915744130 -0.226793570 H8 H 0.444367390 0.668337760 -0.099059890 H9 H 0.107171780 1.070353020 0.110912950 H10 H 0.375003700 1.070347480 -0.218609350 H11 H 0.496496130 0.591075090 0.028809520 H12 H 0.228653640 0.591067180 0.358318800 H13 H -0.014311950 0.591006260 -0.136447650 H14 H 0.253527280 0.590996190 -0.465961520 #END data_TH5_00659 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 15.7807 _cell_length_b 15.2366 _cell_length_c 11.75 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.106819840 0.296250970 0.030165700 C2 C -0.112945960 0.436589120 0.148560850 C3 C 0.251043760 0.330852310 0.127812200 C4 C 0.298684280 0.332460920 0.228426390 C5 C -0.007286600 0.323636970 0.166425480 C6 C 0.262049440 0.305306400 0.331248830 C7 C -0.076313880 0.463742000 0.045737270 C8 C 0.177735250 0.276517530 0.333565170 C9 C 0.076526990 0.200987020 0.027148220 C10 C -0.004682740 0.420392980 0.003232210 C11 C 0.039018090 0.245996270 0.220460690 C12 C 0.131169210 0.275143350 0.233870600 C13 C 0.051290740 0.057914880 -0.052481640 C14 C 0.167870830 0.302345280 0.130861920 C15 C 0.082337080 0.143636020 -0.063745290 C16 C 0.029413100 0.350840120 0.063417470 C17 C -0.077988140 0.366056490 0.208990340 C18 C 0.009021270 0.089300870 0.141999560 C19 C 0.039822890 0.173783840 0.130155070 C20 C 0.014650580 0.030761680 0.050337270 C21 C -0.013067810 -0.117985510 -0.026925630 C22 C 0.027067160 -0.088239330 -0.139560690 C23 C -0.183522900 0.581429830 0.022497420 C24 C -0.223647860 0.551689750 0.135143490 C25 C 0.395166820 0.335103270 0.436634290 C26 C 0.435296700 0.364856640 0.323997660 N1 N 0.382744680 0.360603470 0.230083200 N2 N 0.311778090 0.308003140 0.429264720 N3 N 0.055574080 -0.002496830 -0.141419190 N4 N -0.015406420 -0.055095500 0.057755330 N5 N -0.113186740 0.534202160 -0.011528000 N6 N -0.184152450 0.481598610 0.187649600 O1 O 0.033058640 -0.136733400 -0.220410620 O2 O -0.040499250 -0.191265610 -0.013931870 O3 O -0.211804520 0.641871010 -0.032003390 O4 O -0.285352130 0.587360320 0.174498340 O5 O 0.434130520 0.335571230 0.525049570 O6 O 0.507691410 0.390121780 0.318573190 H1 H 0.135303950 0.317366240 -0.049787160 H2 H 0.280006080 0.352008810 0.048664800 H3 H 0.149978400 0.255637670 0.413610110 H4 H 0.023189420 0.441934630 -0.076444740 H5 H 0.010528880 0.224885620 0.300412310 H6 H 0.110584570 0.163997080 -0.143705540 H7 H -0.106834980 0.345555020 0.288502960 H8 H -0.019459450 0.067623370 0.221225290 H9 H -0.087435030 0.554554880 -0.085900870 H10 H -0.211302900 0.462738870 0.261786590 H11 H -0.042028880 -0.075653430 0.131477690 H12 H 0.081860330 0.016165420 -0.216199340 H13 H 0.410063150 0.380425050 0.156481130 H14 H 0.286190320 0.288597010 0.504163500 #END data_TH5_00660 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.4614 _cell_length_b 13.2817 _cell_length_c 13.096 _cell_angle_alpha 90.0 _cell_angle_beta 88.9511 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.350324300 0.802509470 0.507845240 C2 C 0.338216300 1.093510410 0.649501770 C3 C 0.416691330 0.754171470 0.435191740 C4 C 0.454951910 0.737848700 0.454380080 C5 C 0.358135410 0.920386010 0.649333010 C6 C 0.468593410 0.749435370 0.553483200 C7 C 0.324573620 1.081923840 0.550401040 C8 C 0.443988900 0.777359840 0.633500710 C9 C 0.331271660 0.731784350 0.585070970 C10 C 0.327783480 0.988824670 0.500665270 C11 C 0.375570590 0.823954330 0.691257320 C12 C 0.406269140 0.793325490 0.613889980 C13 C 0.288837560 0.602585600 0.645231070 C14 C 0.392602860 0.781715880 0.514608100 C15 C 0.303413630 0.661937430 0.565338180 C16 C 0.344468910 0.908778920 0.550052170 C17 C 0.355082970 1.012010060 0.698975820 C18 C 0.330707180 0.685129130 0.763648270 C19 C 0.344936700 0.743394140 0.684354400 C20 C 0.302476910 0.614176500 0.744335360 C21 C 0.259378950 0.481537660 0.810982000 C22 C 0.244436670 0.468842890 0.702418170 C23 C 0.303395190 1.259829620 0.545945540 C24 C 0.318343550 1.272525080 0.654504440 C25 C 0.533502110 0.704789880 0.496033450 C26 C 0.518558880 0.692105020 0.387468200 N1 N 0.480431390 0.709997250 0.377103060 N2 N 0.506857140 0.732443770 0.569078490 N3 N 0.260745270 0.531094370 0.629505150 N4 N 0.287165790 0.553550590 0.821485920 N5 N 0.308003580 1.165014200 0.504097730 N6 N 0.334428220 1.187456610 0.696072290 O1 O 0.220146330 0.408559830 0.682763410 O2 O 0.247541950 0.431818540 0.881768630 O3 O 0.288688070 1.328225520 0.500842240 O4 O 0.316094580 1.351500880 0.699839670 O5 O 0.566261910 0.691438800 0.515577940 O6 O 0.538869660 0.668195780 0.316560910 H1 H 0.339716310 0.793501890 0.430786040 H2 H 0.406418060 0.744997050 0.358198490 H3 H 0.454836240 0.786128970 0.709938640 H4 H 0.317131960 0.980654020 0.423949930 H5 H 0.386177430 0.832969440 0.768316830 H6 H 0.292659850 0.652369980 0.488897040 H7 H 0.365550670 1.021776110 0.775694020 H8 H 0.341069780 0.693508220 0.840642720 H9 H 0.298018420 1.157791430 0.432536980 H10 H 0.344149590 1.196969140 0.767636980 H11 H 0.296735130 0.561060720 0.893449820 H12 H 0.250612510 0.521873190 0.558338220 H13 H 0.470994760 0.701354300 0.305134900 H14 H 0.517122020 0.740523190 0.640242930 #END data_TH5_00661 loop_ _symmetry_equiv_pos_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 17.2294 _cell_length_b 10.8976 _cell_length_c 14.4552 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.201565130 0.807630330 0.164563020 C2 C 0.422937220 0.982590020 0.123508360 C3 C 0.197625440 0.568990470 0.158992020 C4 C 0.223818160 0.457690680 0.196159700 C5 C 0.330390350 0.872216570 0.216239710 C6 C 0.276136240 0.457692450 0.270427970 C7 C 0.370619100 0.982592710 0.049241390 C8 C 0.302318060 0.568993660 0.307604200 C9 C 0.169574020 0.872255070 0.250324540 C10 C 0.297743340 0.926936970 0.058790960 C11 C 0.298391750 0.807634850 0.302012050 C12 C 0.276175260 0.678423150 0.270500960 C13 C 0.077038740 0.982679660 0.343041520 C14 C 0.223761390 0.678421330 0.196099660 C15 C 0.097536160 0.926995820 0.259152030 C16 C 0.277978250 0.872216480 0.141837910 C17 C 0.402436160 0.926934110 0.207406560 C18 C 0.202228140 0.927012330 0.407761880 C19 C 0.221987580 0.872261240 0.324726430 C20 C 0.129358220 0.982689510 0.417307770 C21 C 0.036421560 1.096498760 0.516356160 C22 C -0.020891090 1.096491830 0.434999560 C23 C 0.463559790 1.096388210 -0.049813990 C24 C 0.520875870 1.096375420 0.031540900 C25 C 0.278661340 0.230168000 0.273947350 C26 C 0.221353650 0.230166290 0.192584430 N1 N 0.199315060 0.344837780 0.161349720 N2 N 0.300663280 0.344840430 0.305216200 N3 N 0.005189090 1.039130860 0.355610800 N4 N 0.106541130 1.039153940 0.499474520 N5 N 0.393445790 1.039024180 -0.032934450 N6 N 0.494790250 1.039028580 0.110932980 O1 O -0.084170280 1.143487930 0.440544790 O2 O 0.020884750 1.143481230 0.589685050 O3 O 0.479087770 1.143394420 -0.123137110 O4 O 0.584158900 1.143357380 0.025993260 O5 O 0.302562580 0.136220750 0.307813030 O6 O 0.197515850 0.136217620 0.158657440 H1 H 0.160884870 0.807631940 0.106813350 H2 H 0.157123830 0.567973140 0.101502470 H3 H 0.342819060 0.567977940 0.365094400 H4 H 0.257670860 0.927443860 0.000871950 H5 H 0.339075930 0.807639010 0.359757820 H6 H 0.056608900 0.927496570 0.202088260 H7 H 0.443361740 0.927445620 0.264471900 H8 H 0.242303580 0.927529810 0.465678100 H9 H 0.356276250 1.039761320 -0.087177080 H10 H 0.533184160 1.039752870 0.163950320 H11 H 0.143707560 1.039887870 0.553720430 H12 H -0.033203870 1.039863700 0.302592410 H13 H 0.161543810 0.343373390 0.107709100 H14 H 0.338445970 0.343376940 0.358845390 #END data_TH5_00662 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 21.1293 _cell_length_b 10.9299 _cell_length_c 14.0608 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.397498830 0.131317490 0.996286830 C2 C 0.434911390 0.314126420 0.730964460 C3 C 0.489013680 0.121678470 1.119965170 C4 C 0.531703140 0.185872810 1.177636000 C5 C 0.411321440 0.314241240 0.898325220 C6 C 0.531703380 0.314128000 1.177635390 C7 C 0.434909060 0.185872520 0.730963410 C8 C 0.489015620 0.378322710 1.119961910 C9 C 0.334130680 0.185756160 1.027278150 C10 C 0.423014850 0.121675110 0.815352360 C11 C 0.397499230 0.368681690 0.996284350 C12 C 0.447045320 0.314244200 1.063257160 C13 C 0.225871080 0.185870900 1.080202010 C14 C 0.447044220 0.185757170 1.063259250 C15 C 0.280460360 0.121678060 1.053517900 C16 C 0.411320580 0.185755490 0.898324920 C17 C 0.423018190 0.378323000 0.815353790 C18 C 0.280457590 0.378319290 1.053507050 C19 C 0.334129790 0.314243470 1.027274330 C20 C 0.225869390 0.314125430 1.080195250 C21 C 0.114281830 0.320246220 1.134757520 C22 C 0.114282980 0.179748850 1.134761620 C23 C 0.459211180 0.179751550 0.558445770 C24 C 0.459219550 0.320250660 0.558448650 C25 C 0.618980960 0.320249370 1.295510910 C26 C 0.618984020 0.179750620 1.295505740 N1 N 0.574990970 0.125776400 1.236105320 N2 N 0.574992510 0.374223850 1.236103250 N3 N 0.170522760 0.125773520 1.107263370 N4 N 0.170518880 0.374222060 1.107246680 N5 N 0.446969320 0.125777820 0.645396010 N6 N 0.446968350 0.374222430 0.645396100 O1 O 0.068205520 0.121224230 1.157289500 O2 O 0.068207250 0.378770670 1.157298080 O3 O 0.469234590 0.121225140 0.487207480 O4 O 0.469257610 0.378777890 0.487215660 O5 O 0.655029910 0.378776740 1.344165150 O6 O 0.655039930 0.121223170 1.344148340 H1 H 0.397498060 0.031589900 0.996284840 H2 H 0.489401770 0.022395450 1.120494390 H3 H 0.489406770 0.477605730 1.120487010 H4 H 0.423123890 0.022392100 0.814581160 H5 H 0.397500560 0.468409270 0.996278720 H6 H 0.279963270 0.022394850 1.053766750 H7 H 0.423125900 0.477606120 0.814582300 H8 H 0.279957760 0.477602480 1.053743950 H9 H 0.447120860 0.033161000 0.644286990 H10 H 0.447127990 0.466839260 0.644291090 H11 H 0.169800900 0.466839060 1.107597140 H12 H 0.169805000 0.033156600 1.107612080 H13 H 0.575558490 0.033159400 1.236853000 H14 H 0.575556010 0.466840850 1.236859260 #END data_TH5_00663 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 198.7981 _cell_length_b 14.7544 _cell_length_c 12.3586 _cell_angle_alpha 90.0 _cell_angle_beta 169.9728 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.341454210 1.234384510 0.259315020 C2 C 0.342689030 1.380744540 0.580222090 C3 C 0.362099020 1.321836890 0.412811060 C4 C 0.390945890 1.370472300 0.815379150 C5 C 0.374208580 1.301601090 0.934023230 C6 C 0.426833600 1.385101340 1.433421440 C7 C 0.306801380 1.366113270 -0.037816210 C8 C 0.433911500 1.351112780 1.649535710 C9 C 0.362478210 1.146302990 0.620150070 C10 C 0.304714940 1.318878490 -0.169055330 C11 C 0.407871980 1.261459060 1.403134280 C12 C 0.405279370 1.303188120 1.249085180 C13 C 0.372399910 0.985234020 0.788941870 C14 C 0.369327060 1.288531060 0.629929180 C15 C 0.349451430 1.059136310 0.394777140 C16 C 0.338256170 1.286945180 0.314868410 C17 C 0.376529340 1.348155390 1.067695670 C18 C 0.421261640 1.088407670 1.631474440 C19 C 0.398430260 1.160957890 1.239304970 C20 C 0.408286290 0.999862120 1.406969660 C21 C 0.420194760 0.834523200 1.609898910 C22 C 0.380882150 0.818498720 0.932869530 C23 C 0.272630990 1.446990860 -0.431436570 C24 C 0.311945400 1.463026400 0.245610030 C25 C 0.450793290 1.470272820 1.653451840 C26 C 0.411478550 1.454253390 0.976395950 N1 N 0.385164960 1.405513190 0.620294390 N2 N 0.454684100 1.433853310 1.817522540 N3 N 0.360640540 0.896024270 0.585361750 N4 N 0.430157220 0.924361320 1.782568550 N5 N 0.273887190 1.399728820 -0.508010570 N6 N 0.343405930 1.428064610 0.689209720 O1 O 0.368715710 0.743263060 0.722458450 O2 O 0.440782870 0.772638230 1.963554840 O3 O 0.242851530 1.473984940 -0.863819490 O4 O 0.314920400 1.503389670 0.377294600 O5 O 0.476352770 1.511848310 2.014117390 O6 O 0.404282050 1.482490490 0.772963290 H1 H 0.313548470 1.223009280 -0.221261770 H2 H 0.334417930 1.310887050 -0.064762260 H3 H 0.461791570 1.362816320 2.128814030 H4 H 0.276788890 1.307919680 -0.649114170 H5 H 0.435776280 1.272837220 1.883695260 H6 H 0.321716920 1.047070970 -0.082870290 H7 H 0.404165170 1.359842920 1.544499230 H8 H 0.449086910 1.098990110 2.110667820 H9 H 0.247762890 1.389683190 -0.956656070 H10 H 0.369113680 1.439156190 1.133182590 H11 H 0.456138400 0.933856920 2.229991450 H12 H 0.334790020 0.884393210 0.140164920 H13 H 0.359390390 1.395504090 0.175186870 H14 H 0.480742490 1.444963860 2.265050720 #END data_TH5_00664 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 45.1919 _cell_length_b 22.5067 _cell_length_c 10.7091 _cell_angle_alpha 90.0 _cell_angle_beta 35.431 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.127380090 0.774581590 0.289335430 C2 C 0.066327840 0.619044380 0.679413720 C3 C 0.219621040 0.767766340 -0.116948400 C4 C 0.253432470 0.739709100 -0.315679090 C5 C 0.089365700 0.675355190 0.417797560 C6 C 0.236233150 0.693269120 -0.332949130 C7 C 0.083525150 0.665484470 0.696690780 C8 C 0.185204980 0.674836640 -0.151505640 C9 C 0.084322040 0.793437960 0.349593900 C10 C 0.103758860 0.717144070 0.573426340 C11 C 0.095548650 0.688633910 0.257376030 C12 C 0.152091370 0.702769350 0.044017240 C13 C 0.023212170 0.859280820 0.465090530 C14 C 0.169321540 0.749294100 0.061317460 C15 C 0.062627690 0.849303120 0.415483900 C16 C 0.106595300 0.721878710 0.435101550 C17 C 0.069344350 0.624213640 0.538857240 C18 C 0.028207070 0.756374720 0.380950280 C19 C 0.067090080 0.746913600 0.332300740 C20 C 0.006010190 0.812840320 0.447835680 C21 C -0.057780500 0.878536870 0.566053300 C22 C -0.038937720 0.929409910 0.584962710 C23 C 0.060572430 0.609619050 0.967205330 C24 C 0.041737500 0.558742750 0.948264130 C25 C 0.322131750 0.681203790 -0.722343150 C26 C 0.340973850 0.732073910 -0.703420280 N1 N 0.304503880 0.756586000 -0.500319180 N2 N 0.271187020 0.666624780 -0.533774050 N3 N 0.000037340 0.914726160 0.532232500 N4 N -0.033286740 0.824763180 0.498815050 N5 N 0.079796980 0.658432820 0.838534360 N6 N 0.046479310 0.568474410 0.805080850 O1 O -0.057091900 0.978643360 0.642003360 O2 O -0.091626330 0.885390280 0.607303270 O3 O 0.058596090 0.606832490 1.086473660 O4 O 0.024075160 0.513566880 1.051731590 O5 O 0.350093880 0.655934920 -0.890658040 O6 O 0.384635300 0.749182770 -0.855964940 H1 H 0.140752800 0.810691610 0.302769830 H2 H 0.233321930 0.803673130 -0.105316230 H3 H 0.172278800 0.638842400 -0.166610580 H4 H 0.116966950 0.752833460 0.588000500 H5 H 0.082174540 0.652521570 0.243954550 H6 H 0.075662640 0.885556520 0.429372900 H7 H 0.055923280 0.588005110 0.526695840 H8 H 0.014609140 0.720727620 0.368127950 H9 H 0.092061110 0.691597150 0.852748970 H10 H 0.033909590 0.534565010 0.794328770 H11 H -0.046112210 0.791664440 0.487110390 H12 H 0.012051930 0.948697900 0.545474020 H13 H 0.317483530 0.790052430 -0.490339520 H14 H 0.259325580 0.633024290 -0.548745230 #END data_TH5_00665 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 10.7983 _cell_length_b 7.1654 _cell_length_c 37.0958 _cell_angle_alpha 90.0 _cell_angle_beta 64.1902 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.704677710 0.294442340 0.639578760 C2 C 0.724605600 0.236393940 0.521657410 C3 C 0.491887690 0.153123520 0.699230970 C4 C 0.413531700 -0.005984350 0.716950460 C5 C 0.747139680 0.116385090 0.579071590 C6 C 0.452558120 -0.180008560 0.698094460 C7 C 0.685584230 0.410419010 0.540512310 C8 C 0.569978520 -0.195105770 0.661498760 C9 C 0.848059820 0.234030830 0.633657080 C10 C 0.677393050 0.437091670 0.578909250 C11 C 0.776904890 -0.027626290 0.604681130 C12 C 0.646721520 -0.037363700 0.644217730 C13 C 1.064755310 0.256878630 0.637188640 C14 C 0.607626110 0.136974420 0.663108240 C15 C 0.935971840 0.332378110 0.644837750 C16 C 0.708044560 0.290723260 0.597961050 C17 C 0.755481350 0.088852810 0.541178410 C18 C 1.014072730 -0.015838170 0.607102550 C19 C 0.887159720 0.059694940 0.614765630 C20 C 1.103786500 0.082861380 0.618330220 C21 C 1.328968030 0.098257730 0.621092030 C22 C 1.286212990 0.288889270 0.641749310 C23 C 0.660559800 0.542279320 0.482209390 C24 C 0.703294500 0.351634080 0.461555760 C25 C 0.254292620 -0.335502070 0.752705480 C26 C 0.211534660 -0.144862400 0.773359880 N1 N 0.295984750 0.002551740 0.753319990 N2 N 0.371582020 -0.334556360 0.716793240 N3 N 1.157236600 0.350180120 0.647839540 N4 N 1.232847790 0.013085510 0.611306520 N5 N 0.655796160 0.553237540 0.519984130 N6 N 0.731397470 0.216133060 0.483458220 O1 O 1.360619220 0.378087880 0.651864640 O2 O 1.438983150 0.028625060 0.614004060 O3 O 0.633210920 0.672718610 0.466365300 O4 O 0.711532600 0.323234700 0.428506740 O5 O 0.189446580 -0.475683400 0.767017100 O6 O 0.111057380 -0.126211400 0.804877440 H1 H 0.674333510 0.429760960 0.654239670 H2 H 0.460786130 0.287178310 0.714076040 H3 H 0.599292960 -0.330476200 0.647149990 H4 H 0.647077820 0.572357090 0.593241040 H5 H 0.807249140 -0.162939130 0.590017540 H6 H 0.906754820 0.467192640 0.659452570 H7 H 0.785590670 -0.045307540 0.526317130 H8 H 1.045285140 -0.150439580 0.592519820 H9 H 0.627474640 0.679702850 0.533219190 H10 H 0.759423240 0.091253830 0.469463240 H11 H 1.262467200 -0.112429950 0.597713490 H12 H 1.130490970 0.476002730 0.661478610 H13 H 0.266503950 0.127278200 0.767290470 H14 H 0.398473150 -0.461171100 0.703533450 #END data_TH5_00666 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 41.3842 _cell_length_b 14.5291 _cell_length_c 12.2711 _cell_angle_alpha 90.0 _cell_angle_beta 60.9247 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.377878960 1.089890490 0.331108700 C2 C 0.261803250 1.038331540 0.569388350 C3 C 0.396585660 1.196920470 0.139551610 C4 C 0.394026920 1.283986140 0.095210740 C5 C 0.316067590 1.133288520 0.494696270 C6 C 0.372968230 1.353354800 0.179236450 C7 C 0.282861680 0.968961720 0.485367020 C8 C 0.354445400 1.335729520 0.307690190 C9 C 0.391443070 1.114098810 0.423323700 C10 C 0.320773650 0.982088930 0.405607520 C11 C 0.338904870 1.218271500 0.486617460 C12 C 0.357117980 1.249604930 0.350654810 C13 C 0.429861410 1.105202070 0.520023710 C14 C 0.378215350 1.180111450 0.266477340 C15 C 0.421020350 1.075001240 0.429244160 C16 C 0.337163990 1.063794330 0.410520840 C17 C 0.278633880 1.120903400 0.573743960 C18 C 0.378879330 1.213802110 0.597391050 C19 C 0.370345570 1.183590600 0.507504790 C20 C 0.408801420 1.174565830 0.604055060 C21 C 0.447418590 1.168649300 0.707653140 C22 C 0.470488080 1.092661940 0.615603250 C23 C 0.227913980 0.867826530 0.558445540 C24 C 0.204844250 0.943822840 0.650480930 C25 C 0.388271860 1.463664590 0.006628600 C26 C 0.411338430 1.387671480 -0.085418790 N1 N 0.411984670 1.304554660 -0.031763370 N2 N 0.371190680 1.438930930 0.131004900 N3 N 0.459381250 1.068119490 0.530048970 N4 N 0.418583910 1.202485150 0.692833420 N5 N 0.264975240 0.887940830 0.484223840 N6 N 0.224182890 1.022315930 0.646991920 O1 O 0.496457700 1.057196390 0.618385180 O2 O 0.454172830 1.196500670 0.787107830 O3 O 0.214421280 0.795772000 0.551948810 O4 O 0.172130770 0.935087680 0.720650440 O5 O 0.385388580 1.539494330 -0.027957430 O6 O 0.427669700 1.400185600 -0.196693690 H1 H 0.394252990 1.035949630 0.265774930 H2 H 0.412961140 1.143700540 0.073718470 H3 H 0.338216080 1.389905960 0.371945260 H4 H 0.336824910 0.927952900 0.340906980 H5 H 0.322528480 1.272207840 0.551955240 H6 H 0.437500050 1.021264750 0.364639460 H7 H 0.262082390 1.174164490 0.639134570 H8 H 0.362753110 1.267455100 0.662886540 H9 H 0.279823480 0.837216820 0.424047650 H10 H 0.208616730 1.071784230 0.708158280 H11 H 0.403631710 1.252518860 0.754152000 H12 H 0.474842380 1.017965330 0.470013510 H13 H 0.427292130 1.255145280 -0.093577720 H14 H 0.356087530 1.489712060 0.190545140 #END data_TH5_00667 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 18.9631 _cell_length_b 12.7153 _cell_length_c 10.7163 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.918411370 0.339104640 0.461174540 C2 C 0.744852940 0.198276900 0.263304500 C3 C 0.918542090 0.324057720 0.703394970 C4 C 0.918858760 0.258380290 0.808391260 C5 C 0.854773870 0.188535020 0.374730790 C6 C 0.919358420 0.148853590 0.793501710 C7 C 0.744353930 0.307802950 0.278189380 C8 C 0.919539740 0.104889960 0.673600710 C9 C 0.982876980 0.299576410 0.389521620 C10 C 0.799528700 0.357763080 0.341834730 C11 C 0.919335400 0.136401720 0.433616950 C12 C 0.919221630 0.170285990 0.570480560 C13 C 1.092636900 0.311372550 0.277872270 C14 C 0.918722510 0.280010690 0.585397070 C15 C 1.037042320 0.360193880 0.341618460 C16 C 0.854273260 0.298258780 0.389645400 C17 C 0.800527920 0.138591630 0.312046160 C18 C 1.038039260 0.141029990 0.311811070 C19 C 0.983376620 0.189851900 0.374600690 C20 C 1.093134590 0.201847180 0.262974640 C21 C 1.206298340 0.208879030 0.147206300 C22 C 1.205751820 0.328859790 0.163522130 C23 C 0.631033550 0.322973280 0.164005140 C24 C 0.631576850 0.202989100 0.147709040 C25 C 0.919500700 0.121431490 1.022662640 C26 C 0.918947640 0.241413860 1.038973350 N1 N 0.918686190 0.298692630 0.929384230 N2 N 0.919652820 0.086524670 0.900541990 N3 N 1.148519730 0.368774860 0.227777800 N4 N 1.149482320 0.156607920 0.198914790 N5 N 0.687920470 0.364053080 0.228188540 N6 N 0.688890170 0.151887740 0.199344850 O1 O 1.252240750 0.383900530 0.122803930 O2 O 1.253248610 0.163961400 0.092914930 O3 O 0.584030130 0.377060960 0.123338540 O4 O 0.585021970 0.157113330 0.093479460 O5 O 0.919759750 0.062285960 1.110785220 O6 O 0.918738570 0.282230080 1.140684980 H1 H 0.918021910 0.424269770 0.472749210 H2 H 0.918158220 0.408743840 0.715947470 H3 H 0.919925690 0.020005520 0.663102230 H4 H 0.798634740 0.442592690 0.352847630 H5 H 0.919720210 0.051237110 0.422036460 H6 H 1.037162330 0.445033420 0.352636900 H7 H 0.800409180 0.053850940 0.300005010 H8 H 1.038929110 0.056300120 0.299763210 H9 H 0.686834430 0.443210130 0.238195160 H10 H 0.688522700 0.072858400 0.187862690 H11 H 1.150571150 0.077594240 0.187421900 H12 H 1.148885030 0.447946420 0.237787810 H13 H 0.918315380 0.377642380 0.941614630 H14 H 0.920012000 0.007289170 0.891269680 #END data_TH5_00668 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.6613 _cell_length_b 20.2679 _cell_length_c 18.3593 _cell_angle_alpha 90.0 _cell_angle_beta 153.7831 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.249089030 0.444516330 0.711991510 C2 C 0.520918200 0.460859080 1.169715500 C3 C 0.162453730 0.448426460 0.440387150 C4 C 0.146311260 0.420301370 0.343925260 C5 C 0.390210340 0.400216550 0.931732820 C6 C 0.191597200 0.364369970 0.400315340 C7 C 0.475633710 0.516789560 1.113330300 C8 C 0.253074610 0.336506500 0.553228050 C9 C 0.236847760 0.385465510 0.741378540 C10 C 0.387038670 0.514233360 0.965080040 C11 C 0.332901550 0.341003470 0.816355760 C12 C 0.268608360 0.364580550 0.647648780 C13 C 0.183153390 0.325097420 0.750778280 C14 C 0.223239330 0.420612250 0.591155210 C15 C 0.187581290 0.383506000 0.717836860 C16 C 0.344843610 0.456248520 0.875243310 C17 C 0.477657430 0.402310940 1.077914170 C18 C 0.278206320 0.271587740 0.830692090 C19 C 0.282217970 0.329433400 0.797876570 C20 C 0.228443560 0.269167380 0.807179170 C21 C 0.175209250 0.204322330 0.819489260 C22 C 0.125598230 0.265592020 0.757710180 C23 C 0.608247810 0.581912400 1.356019130 C24 C 0.657855270 0.520643700 1.417780250 C25 C 0.114438800 0.361443870 0.148137330 C26 C 0.064834610 0.422717750 0.086370310 N1 N 0.085746710 0.446380270 0.191084590 N2 N 0.173472450 0.338034370 0.300320160 N3 N 0.134458590 0.320466600 0.729129680 N4 N 0.222195210 0.212122460 0.838392820 N5 N 0.521263290 0.573975810 1.208609790 N6 N 0.608986060 0.465629460 1.317842900 O1 O 0.082061380 0.265441100 0.735954450 O2 O 0.172991730 0.153124000 0.849173970 O3 O 0.643234600 0.633219890 1.431622580 O4 O 0.734170110 0.520908860 1.544827620 O5 O 0.102367120 0.335824270 0.068649600 O6 O 0.011441960 0.448151780 -0.044570240 H1 H 0.213877790 0.488007510 0.668148500 H2 H 0.127041450 0.491720780 0.395594740 H3 H 0.287777260 0.293209300 0.595742000 H4 H 0.352585500 0.557809720 0.922525340 H5 H 0.368118690 0.297514840 0.860210040 H6 H 0.152274330 0.426524350 0.674219430 H7 H 0.513315740 0.359292780 1.122663630 H8 H 0.313019670 0.228014420 0.874398080 H9 H 0.489427180 0.614765290 1.169470770 H10 H 0.642551750 0.425641210 1.360131660 H11 H 0.254541260 0.171332610 0.879176100 H12 H 0.101402010 0.360457290 0.688474590 H13 H 0.052543310 0.486774300 0.148735830 H14 H 0.205666190 0.297644260 0.339402870 #END data_TH5_00669 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 37.8489 _cell_length_b 16.7231 _cell_length_c 9.8826 _cell_angle_alpha 90.0 _cell_angle_beta 118.8179 _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 0.345121320 0.693138400 0.256579150 C2 C 0.422376310 0.869323670 0.215646960 C3 C 0.378137520 0.559682610 0.395556630 C4 C 0.406760140 0.521789560 0.530662200 C5 C 0.395863630 0.799098910 0.359595220 C6 C 0.431442800 0.567253300 0.661914540 C7 C 0.397693000 0.823862740 0.084393580 C8 C 0.427529500 0.650657570 0.658197000 C9 C 0.321180930 0.741725890 0.315880580 C10 C 0.371958920 0.765675510 0.091220310 C11 C 0.390802050 0.777279730 0.499488970 C12 C 0.399203730 0.687572820 0.524374290 C13 C 0.262406200 0.791818280 0.322111400 C14 C 0.374475900 0.642026740 0.392885710 C15 C 0.279700150 0.743823800 0.253337800 C16 C 0.371136380 0.753554350 0.228105850 C17 C 0.421351880 0.856648340 0.353869270 C18 C 0.329089860 0.834805030 0.515966320 C19 C 0.345907980 0.787274400 0.447367080 C20 C 0.287088300 0.837286400 0.453356720 C21 C 0.227660950 0.891040450 0.465932420 C22 C 0.200622700 0.841234290 0.322155500 C23 C 0.423860050 0.894134090 -0.070138820 C24 C 0.450902780 0.943930400 0.073649980 C25 C 0.465884200 0.445444980 0.810059390 C26 C 0.438847460 0.395641790 0.666273330 N1 N 0.411692120 0.438993250 0.539535970 N2 N 0.459506340 0.527062300 0.793788910 N3 N 0.220780040 0.796102390 0.263738350 N4 N 0.268593040 0.884183340 0.517976930 N5 N 0.399694100 0.838486000 -0.050643030 N6 N 0.447506320 0.926554730 0.203608000 O1 O 0.164334430 0.841790380 0.264867240 O2 O 0.213898880 0.933079130 0.528441640 O3 O 0.423882550 0.903309550 -0.191262660 O4 O 0.473458900 0.994585500 0.072326160 O5 O 0.490889610 0.415001000 0.928526660 O6 O 0.441330370 0.323705570 0.664942010 H1 H 0.325928700 0.657788800 0.154518560 H2 H 0.359178160 0.523935060 0.294588660 H3 H 0.446785710 0.685297210 0.760433450 H4 H 0.352974520 0.730805440 -0.011045830 H5 H 0.409995600 0.812632900 0.601542790 H6 H 0.260322780 0.708856900 0.151767540 H7 H 0.440580540 0.892166630 0.454809440 H8 H 0.347925920 0.870233680 0.617591420 H9 H 0.382043590 0.806124450 -0.146379490 H10 H 0.465507390 0.959846470 0.297441350 H11 H 0.286027120 0.917346210 0.612798670 H12 H 0.202566440 0.763604720 0.168995310 H13 H 0.394086100 0.405366220 0.445659680 H14 H 0.477545530 0.559095150 0.889482020 #END data_TH5_00670 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 14.7712 _cell_length_b 21.211 _cell_length_c 18.9008 _cell_angle_alpha 89.0329 _cell_angle_beta 146.3839 _cell_angle_gamma 61.7826 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.396490330 0.877838960 0.010829700 C2 C -0.237217520 1.136453600 -0.586666280 C3 C 0.316080300 0.973454980 0.069857980 C4 C 0.094919570 1.069504320 -0.022363560 C5 C -0.146095240 1.059779050 -0.410987480 C6 C -0.247970620 1.165552770 -0.245928320 C7 C 0.105672090 1.040403440 -0.363103610 C8 C -0.370060930 1.165654760 -0.377507970 C9 C 0.361970030 0.817984240 -0.003975940 C10 C 0.323404230 0.953622890 -0.162516320 C11 C -0.238103090 1.055597840 -0.402926880 C12 C -0.150046170 1.070501770 -0.285162000 C13 C 0.551327230 0.646169420 0.132626210 C14 C 0.193465680 0.974278070 -0.061191040 C15 C 0.627310280 0.684775940 0.175542510 C16 C 0.197412050 0.963557260 -0.187021160 C17 C -0.362747520 1.145826290 -0.609885380 C18 C -0.058817840 0.876968490 -0.271821500 C19 C 0.018460030 0.914205660 -0.227947430 C20 C 0.208439840 0.742216120 -0.090941650 C21 C 0.387573970 0.569611920 0.039407400 C22 C 0.763192510 0.464396680 0.284313910 C23 C 0.027813510 1.114923790 -0.533720480 C24 C -0.347822600 1.220152500 -0.778631130 C25 C -0.365624280 1.268229320 -0.216398980 C26 C 0.009991900 1.163018210 0.028499700 N1 N 0.205352020 1.073149570 0.102334990 N2 N -0.458874150 1.259210050 -0.330741560 N3 N 0.808965230 0.513277460 0.307327440 N4 N 0.144740060 0.699334510 -0.125760360 N5 N 0.219590590 1.034644390 -0.348273390 N6 N -0.444623290 1.220698510 -0.781340940 O1 O 1.000383350 0.347403650 0.444557280 O2 O 0.311834230 0.540275780 -0.004370040 O3 O 0.145394490 1.103742010 -0.506551770 O4 O -0.543205580 1.296650130 -0.955507620 O5 O -0.563943320 1.352583540 -0.301845910 O6 O 0.124603500 1.159725350 0.147076670 H1 H 0.663112140 0.803154190 0.184665460 H2 H 0.581064200 0.899538670 0.243103560 H3 H -0.635948620 1.240446430 -0.550392900 H4 H 0.588415050 0.879625880 0.009735030 H5 H -0.504728250 1.130285360 -0.576770260 H6 H 0.893616210 0.609633790 0.349238550 H7 H -0.628600270 1.220529900 -0.783757550 H8 H -0.323377700 0.950528050 -0.444259250 H9 H 0.466602970 0.965787010 -0.187992930 H10 H -0.692843770 1.290570040 -0.943947440 H11 H -0.101613340 0.767553770 -0.286296000 H12 H 1.057832880 0.442779220 0.469674680 H13 H 0.452298440 1.004433000 0.264021160 H14 H -0.707140840 1.329203810 -0.491929170 #END data_TH5_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 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.8242 _cell_length_b 15.9693 _cell_length_c 23.5728 _cell_angle_alpha 90.0 _cell_angle_beta 72.2636 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.081757530 0.084502640 0.412918110 C2 C 0.120086180 0.087259930 0.223310860 C3 C 0.198142680 0.078788100 0.450482340 C4 C 0.264780840 0.116612720 0.451818260 C5 C 0.116672760 0.153568570 0.315727620 C6 C 0.287840780 0.192227200 0.421615740 C7 C 0.097023910 0.011646600 0.253512890 C8 C 0.244287970 0.230094660 0.390044310 C9 C 0.025569080 0.155390600 0.435099300 C10 C 0.083750630 0.007198670 0.315243470 C11 C 0.124434730 0.224443300 0.357021080 C12 C 0.178598060 0.192336160 0.388955490 C13 C -0.087128750 0.221725340 0.494856780 C14 C 0.155495690 0.116585860 0.419213610 C15 C -0.041832400 0.150465490 0.479828460 C16 C 0.093570550 0.077818130 0.345984150 C17 C 0.129898760 0.158508320 0.254806530 C18 C 0.004306120 0.301769860 0.419388690 C19 C 0.048669070 0.231141370 0.404840820 C20 C -0.064071880 0.297338270 0.464651870 C21 C -0.179153330 0.369254880 0.524838690 C22 C -0.204412360 0.286423350 0.557925420 C23 C 0.099446970 -0.060237550 0.159666470 C24 C 0.124717790 0.022593050 0.126580010 C25 C 0.401580190 0.195780560 0.453795560 C26 C 0.376321790 0.112944290 0.486877300 N1 N 0.309842970 0.081156240 0.482648340 N2 N 0.354514220 0.227630840 0.424141250 N3 N -0.155561450 0.220174670 0.539575860 N4 N -0.110897970 0.366647490 0.481062700 N5 N 0.087974110 -0.057650200 0.220400250 N6 N 0.132642360 0.088824580 0.161895690 O1 O -0.262909750 0.280124680 0.597153790 O2 O -0.216600880 0.431967180 0.536509400 O3 O 0.090366150 -0.122930590 0.134104600 O4 O 0.136699670 0.028905930 0.073452070 O5 O 0.458622840 0.230252380 0.453883410 O6 O 0.412324580 0.078397660 0.514521730 H1 H 0.063825790 0.025706410 0.436401650 H2 H 0.180793540 0.020255720 0.474014060 H3 H 0.262643030 0.288627180 0.366813730 H4 H 0.065916150 -0.051640540 0.338197020 H5 H 0.142366070 0.283236750 0.333533490 H6 H -0.060199890 0.092237770 0.503485620 H7 H 0.147764150 0.216737300 0.231001050 H8 H 0.021635390 0.360607260 0.396281250 H9 H 0.071339440 -0.112690640 0.241598970 H10 H 0.149321470 0.142989140 0.139474310 H11 H -0.094993430 0.421690560 0.459649040 H12 H -0.172961200 0.166009600 0.561781000 H13 H 0.293920700 0.026545860 0.504667260 H14 H 0.371892950 0.282232570 0.402545850 #END data_TH5_00672 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 15.1942 _cell_length_b 18.9972 _cell_length_c 16.1722 _cell_angle_alpha 90.0 _cell_angle_beta 45.3659 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.183948980 1.030115880 0.928855120 C2 C 0.503764640 0.947783970 0.592068550 C3 C 0.159985170 1.166315510 0.951569550 C4 C 0.148185740 1.229897170 0.916152810 C5 C 0.300958780 0.999822420 0.727207480 C6 C 0.146984030 1.230004480 0.830269350 C7 C 0.504965660 0.947674060 0.677951590 C8 C 0.157584290 1.166530650 0.779710480 C9 C 0.077748440 0.986860950 0.962747880 C10 C 0.403307360 0.973860390 0.789119640 C11 C 0.181726270 1.030313830 0.769908170 C12 C 0.169199740 1.104016920 0.815173350 C13 C -0.102792440 0.912875690 1.082836510 C14 C 0.170401110 1.103909290 0.901213720 C15 C -0.011156910 0.950129700 1.065230580 C16 C 0.302162900 0.999713980 0.813245140 C17 C 0.400903140 0.974078840 0.617260330 C18 C -0.013555230 0.950337300 0.893371840 C19 C 0.076546600 0.986966030 0.876707640 C20 C -0.103989930 0.912978580 0.996950670 C21 C -0.290149110 0.836729010 1.116719490 C22 C -0.288834620 0.836614240 1.210801980 C23 C 0.714059890 0.894013920 0.542679430 C24 C 0.712749080 0.894140290 0.448593350 C25 C 0.124066250 1.359877310 0.841623970 C26 C 0.125392670 1.359760200 0.935699420 N1 N 0.137405170 1.294260930 0.964063410 N2 N 0.135079430 1.294469370 0.797694250 N3 N -0.194534820 0.875001590 1.184517070 N4 N -0.196851490 0.875198770 1.018141110 N5 N 0.609217430 0.921017210 0.649060530 N6 N 0.606886540 0.921224340 0.482696710 O1 O -0.365129760 0.805076650 1.301138040 O2 O -0.367551770 0.805297540 1.128683280 O3 O 0.800913410 0.871798450 0.524328270 O4 O 0.798516320 0.872038260 0.351852670 O5 O 0.114109670 1.413552250 0.808792580 O6 O 0.116553950 1.413338280 0.981237330 H1 H 0.184885320 1.030030830 0.995634370 H2 H 0.160809180 1.166812100 1.018124170 H3 H 0.156554230 1.167194400 0.713295140 H4 H 0.405173250 0.973537790 0.854978660 H5 H 0.180798590 1.030396040 0.703123160 H6 H -0.011061040 0.949709440 1.132268910 H7 H 0.400905840 0.973921140 0.550155390 H8 H -0.015311950 0.950075570 0.827438950 H9 H 0.611424270 0.920590550 0.710186690 H10 H 0.607361600 0.920961760 0.419782440 H11 H -0.198916720 0.874785410 0.956919040 H12 H -0.194861050 0.874432590 1.247330810 H13 H 0.138144720 1.295019640 1.026169360 H14 H 0.134068660 1.295383180 0.735771860 #END data_TH5_00673 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.6149 _cell_length_b 13.4078 _cell_length_c 24.4308 _cell_angle_alpha 90.0 _cell_angle_beta 119.0704 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.219664650 0.530776600 0.728181300 C2 C 0.035623730 0.730727970 0.676991620 C3 C 0.255105200 0.413348990 0.823417540 C4 C 0.233205010 0.337196960 0.850245160 C5 C 0.087142410 0.568647770 0.679722640 C6 C 0.161458510 0.297247620 0.817393260 C7 C 0.107369160 0.770678530 0.709841200 C8 C 0.111536630 0.333410570 0.757680420 C9 C 0.203134230 0.484181250 0.665615510 C10 C 0.169291150 0.708966960 0.727677520 C11 C 0.086881730 0.456842930 0.667381510 C12 C 0.133606420 0.408585790 0.731551370 C13 C 0.226849240 0.433532370 0.582516890 C14 C 0.205483090 0.448605920 0.764462130 C15 C 0.250769080 0.479046690 0.640847110 C16 C 0.159017650 0.608669820 0.712632940 C17 C 0.025721830 0.629022860 0.661941280 C18 C 0.107200280 0.399116590 0.575105830 C19 C 0.131257020 0.444162730 0.632702790 C20 C 0.155101430 0.393589200 0.549662750 C21 C 0.176191040 0.339502490 0.462473660 C22 C 0.254786780 0.383261740 0.498462960 C23 C 0.057622000 0.939622740 0.708551350 C24 C -0.020973330 0.895856130 0.672570460 C25 C 0.186668640 0.180560890 0.904287060 C26 C 0.265262240 0.224329530 0.940277070 N1 N 0.281026820 0.298982420 0.909514490 N2 N 0.142043930 0.221596050 0.845876770 N3 N 0.272626230 0.426372110 0.555441480 N4 N 0.133638770 0.348999590 0.491797000 N5 N 0.114613280 0.872246610 0.723822290 N6 N -0.024367180 0.794859040 0.660183500 O1 O 0.297647240 0.379947130 0.478098180 O2 O 0.153577520 0.299716210 0.412131380 O3 O 0.068406530 1.026828480 0.722352790 O4 O -0.075668430 0.946595830 0.656402040 O5 O 0.165745610 0.114953640 0.925829210 O6 O 0.309816010 0.195194680 0.991806520 H1 H 0.275451990 0.561842480 0.753725170 H2 H 0.310773220 0.443759150 0.849242480 H3 H 0.056124820 0.301973790 0.732645550 H4 H 0.224592620 0.740639150 0.753096000 H5 H 0.031092070 0.425784460 0.641837090 H6 H 0.306419290 0.509734150 0.665897420 H7 H -0.030055110 0.598844360 0.636496750 H8 H 0.051768580 0.367964610 0.549290350 H9 H 0.166081910 0.902169450 0.747523400 H10 H -0.076518160 0.767079910 0.636445110 H11 H 0.081986140 0.319815370 0.467522590 H12 H 0.324593390 0.454887700 0.578613860 H13 H 0.333017600 0.327103370 0.933810620 H14 H 0.090417110 0.192010800 0.822723800 #END data_TH5_00674 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.0562 _cell_length_b 8.642 _cell_length_c 20.3572 _cell_angle_alpha 90.0 _cell_angle_beta 109.0228 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.278595920 0.314901450 0.138688160 C2 C 0.195305430 -0.028402790 -0.022825330 C3 C 0.163567390 0.521833900 0.144794410 C4 C 0.081713660 0.553108280 0.152673040 C5 C 0.200448550 0.078533620 0.087521910 C6 C 0.029062850 0.431301320 0.162087890 C7 C 0.247958270 0.093399350 -0.032239580 C8 C 0.058209460 0.278092840 0.163631800 C9 C 0.323722060 0.218756070 0.203583910 C10 C 0.276928610 0.208345660 0.018683730 C11 C 0.181154370 0.089469990 0.156111670 C12 C 0.139081340 0.248258030 0.155811930 C13 C 0.438951980 0.142700470 0.307621600 C14 C 0.191828100 0.370285410 0.146381470 C15 C 0.407175990 0.241963360 0.250454340 C16 C 0.253194810 0.200558150 0.078090040 C17 C 0.171567010 -0.035393640 0.037523050 C18 C 0.301825570 -0.001785980 0.269290470 C19 C 0.270977680 0.096724870 0.213014780 C20 C 0.386304390 0.020887150 0.317034250 C21 C 0.502610940 -0.063198040 0.424717230 C22 C 0.560285320 0.070239870 0.414404660 C23 C 0.245137410 -0.011147290 -0.146417530 C24 C 0.187450710 -0.144570970 -0.136107440 C25 C -0.086916590 0.614047820 0.168992700 C26 C -0.029242620 0.747481790 0.158673510 N1 N 0.050106390 0.703709380 0.151466180 N2 N -0.051886340 0.467753480 0.169702780 N3 N 0.522558350 0.160951090 0.356397420 N4 N 0.420573150 -0.075023360 0.374629580 N5 N 0.269975140 0.095742150 -0.093064230 N6 N 0.167986140 -0.140212090 -0.074824910 O1 O 0.633374410 0.093499490 0.454386610 O2 O 0.527644860 -0.151089250 0.473297040 O3 O 0.266974160 -0.001147560 -0.197668290 O4 O 0.161218070 -0.245719460 -0.178772220 O5 O -0.157804700 0.636319580 0.175937130 O6 O -0.052084400 0.880921370 0.157013490 H1 H 0.319536660 0.409612460 0.131366460 H2 H 0.203819310 0.616967620 0.137537490 H3 H 0.016944230 0.184644140 0.170947410 H4 H 0.317661420 0.302144000 0.010886570 H5 H 0.140213980 -0.005246470 0.163428710 H6 H 0.448461740 0.335910700 0.243646810 H7 H 0.130787100 -0.130179550 0.044303620 H8 H 0.261601570 -0.096433950 0.277055080 H9 H 0.307966690 0.182987790 -0.100591220 H10 H 0.129926960 -0.228874850 -0.068756990 H11 H 0.383317120 -0.163487820 0.382118310 H12 H 0.561343490 0.248406150 0.350286780 H13 H 0.087391590 0.792880940 0.144698460 H14 H -0.090638900 0.381006510 0.176540750 #END data_TH5_00675 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.0186 _cell_length_b 20.8881 _cell_length_c 18.0513 _cell_angle_alpha 90.0 _cell_angle_beta 39.0487 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.361025080 0.237067780 0.614063330 C2 C 0.801471100 0.279054030 0.438356870 C3 C 0.224520460 0.327684070 0.623353210 C4 C 0.226886210 0.369958920 0.561666210 C5 C 0.634584200 0.252586220 0.438248890 C6 C 0.350154820 0.369967000 0.438396610 C7 C 0.678205440 0.279043850 0.561625230 C8 C 0.471188320 0.327701740 0.376685380 C9 C 0.384497400 0.172504620 0.561728370 C10 C 0.532298660 0.265694610 0.623328330 C11 C 0.589161890 0.237082710 0.385926070 C12 C 0.467939840 0.286139100 0.438261280 C13 C 0.335343000 0.062198120 0.561596820 C14 C 0.344446940 0.286130130 0.561753690 C15 C 0.298485290 0.117815580 0.623305040 C16 C 0.511094920 0.252577510 0.561740080 C17 C 0.778965310 0.265713640 0.376656970 C18 C 0.545158020 0.117828620 0.376640100 C19 C 0.507992360 0.172511630 0.438235680 C20 C 0.458617220 0.062204340 0.438327840 C21 C 0.413709370 -0.051492860 0.432423050 C22 C 0.278671060 -0.051500320 0.567458950 C23 C 0.844465930 0.306311970 0.567505830 C24 C 0.979498590 0.306328950 0.432468260 C25 C 0.234765720 0.456389750 0.432537560 C26 C 0.099735310 0.456384350 0.567574790 N1 N 0.108972490 0.412818830 0.619438610 N2 N 0.347761130 0.412835580 0.380648920 N3 N 0.252391900 0.005799570 0.619347190 N4 N 0.491196440 0.005811070 0.380556440 N5 N 0.705829090 0.292571810 0.619382690 N6 N 0.944612930 0.292585990 0.380595730 O1 O 0.201451690 -0.098452610 0.623699510 O2 O 0.448974810 -0.098435270 0.376164550 O3 O 0.859299510 0.317556570 0.623756150 O4 O 1.106828340 0.317595440 0.376215120 O5 O 0.240960030 0.492089560 0.376295370 O6 O -0.006562100 0.492084230 0.623837200 H1 H 0.265177420 0.237060930 0.709914260 H2 H 0.128553690 0.328062220 0.718776980 H3 H 0.566070440 0.328095190 0.281261840 H4 H 0.437645770 0.265810860 0.718751950 H5 H 0.685017190 0.237090240 0.290075140 H6 H 0.202830620 0.117302930 0.718728770 H7 H 0.875157670 0.265840660 0.281233220 H8 H 0.640360630 0.117325510 0.281216180 H9 H 0.617920450 0.292736710 0.708399250 H10 H 1.034730830 0.292770320 0.291579140 H11 H 0.579885860 0.005085190 0.291539560 H12 H 0.163051920 0.005062630 0.708363710 H13 H 0.019187190 0.413375420 0.708455510 H14 H 0.435998810 0.413399300 0.291632320 #END data_TH5_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 14.8549 _cell_length_b 10.6432 _cell_length_c 43.4135 _cell_angle_alpha 90.0 _cell_angle_beta 28.949 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.613935130 0.815313590 0.718001470 C2 C 1.101554500 0.605450810 0.597782660 C3 C 0.415551260 0.912574130 0.821516970 C4 C 0.407858440 0.994345880 0.849084100 C5 C 0.936506310 0.799036080 0.638814690 C6 C 0.566238720 1.062358480 0.810410130 C7 C 0.943178820 0.537437840 0.636454320 C8 C 0.732478420 1.048667530 0.744128950 C9 C 0.685449990 0.902027300 0.671141330 C10 C 0.780607970 0.600975420 0.676519940 C11 C 0.907053820 0.941184280 0.646426400 C12 C 0.738855080 0.967755240 0.717315560 C13 C 0.692944220 1.000887200 0.619086660 C14 C 0.580187440 0.899621630 0.756059370 C15 C 0.609963710 0.917029760 0.664674920 C16 C 0.777842660 0.730900420 0.677557470 C17 C 1.097533810 0.737075410 0.599133290 C18 C 0.926898050 1.053114930 0.587282230 C19 C 0.844121010 0.970159880 0.632395580 C20 C 0.851331430 1.068893400 0.580409590 C21 C 0.866456140 1.173988110 0.524948580 C22 C 0.692953660 1.099486830 0.567316110 C23 C 1.105908800 0.334709960 0.595958500 C24 C 1.279400330 0.409216310 0.553598930 C25 C 0.396033090 1.163152490 0.904489250 C26 C 0.222537710 1.088639550 0.946855310 N1 N 0.245473060 1.010864740 0.914784100 N2 N 0.552277140 1.142612880 0.839867880 N3 N 0.622486200 1.019533410 0.610614040 N4 N 0.929310510 1.151268020 0.535689070 N5 N 0.953427020 0.406625850 0.633578390 N6 N 1.260226780 0.538375800 0.558662110 O1 O 0.623809570 1.110504920 0.562823570 O2 O 0.941838310 1.247089900 0.485167350 O3 O 1.103960540 0.221305210 0.596114670 O4 O 1.421984910 0.357885160 0.518470130 O5 O 0.394918870 1.234444140 0.926450610 O6 O 0.076883200 1.097841900 1.004113790 H1 H 0.490786130 0.762426410 0.748072030 H2 H 0.292152750 0.860363970 0.851882890 H3 H 0.854287760 1.101750690 0.714620120 H4 H 0.658766370 0.547434010 0.706268590 H5 H 1.030210660 0.994062830 0.616353640 H6 H 0.487388370 0.864840240 0.694375750 H7 H 1.220898650 0.788833270 0.569005610 H8 H 1.049542790 1.106212490 0.557101820 H9 H 0.840153850 0.356230790 0.661230720 H10 H 1.375685830 0.586211030 0.530465920 H11 H 1.043730700 1.201037200 0.507416290 H12 H 0.508166490 0.971071560 0.638196010 H13 H 0.129966400 0.962363740 0.943329140 H14 H 0.665505710 1.192351660 0.812557900 #END data_TH5_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 11.0113 _cell_length_b 21.6233 _cell_length_c 56.4326 _cell_angle_alpha 90.0 _cell_angle_beta 36.6892 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.073440230 0.646892010 0.872981430 C2 C -0.114188360 0.458385820 0.913493520 C3 C -0.210400290 0.729350200 0.911570610 C4 C -0.381531590 0.759215850 0.947704020 C5 C -0.060943260 0.562866100 0.918415030 C6 C -0.453844570 0.743185740 0.981563170 C7 C -0.041869580 0.474414650 0.879633850 C8 C -0.355105900 0.697272010 0.979324600 C9 C 0.230607920 0.657254150 0.867940550 C10 C 0.021204610 0.535128000 0.865152370 C11 C -0.060390400 0.617223920 0.935645060 C12 C -0.186312530 0.668026730 0.943544560 C13 C 0.551491820 0.686552610 0.834804200 C14 C -0.113866440 0.684086730 0.909624020 C15 C 0.425848040 0.679796360 0.834581690 C16 C 0.011501700 0.578924420 0.884494710 C17 C -0.123507790 0.503052340 0.932908200 C18 C 0.281159110 0.647713590 0.902332690 C19 C 0.158167830 0.641192960 0.901860350 C20 C 0.479185650 0.670518630 0.868662060 C21 C 0.806548160 0.699974760 0.836092620 C22 C 0.885758930 0.717537190 0.799002290 C23 C -0.093326580 0.367464690 0.872970940 C24 C -0.172567770 0.349906800 0.910065550 C25 C -0.733169060 0.819863940 1.022402570 C26 C -0.653962310 0.837420780 0.985311820 N1 N -0.484476110 0.805140620 0.951293060 N2 N -0.624559160 0.774087630 1.016883080 N3 N 0.749462020 0.709052450 0.801982270 N4 N 0.609396260 0.677989920 0.867569570 N5 N -0.035241130 0.428499930 0.861267980 N6 N -0.175315240 0.397448570 0.926856550 O1 O 1.055357940 0.737329430 0.769435700 O2 O 0.910143010 0.705145930 0.837428740 O3 O -0.082966400 0.330299970 0.855431990 O4 O -0.228249030 0.298116220 0.923433980 O5 O -0.880110340 0.844515360 1.054051870 O6 O -0.734925930 0.876695010 0.986060350 H1 H 0.129670810 0.659354980 0.846653120 H2 H -0.155650180 0.742106460 0.885534880 H3 H -0.412319320 0.685208370 1.005710670 H4 H 0.076935300 0.547055190 0.838919430 H5 H -0.116621870 0.604756150 0.961972980 H6 H 0.483298560 0.692343360 0.808219280 H7 H -0.179727800 0.490161900 0.959095840 H8 H 0.226664300 0.635435510 0.928389550 H9 H 0.016638890 0.439382860 0.836783250 H10 H -0.227897790 0.385183220 0.951276260 H11 H 0.559305880 0.666608410 0.891800280 H12 H 0.803809030 0.720820990 0.777311520 H13 H -0.434049020 0.817207920 0.927095940 H14 H -0.678558730 0.763008890 1.041586650 #END data_TH5_00678 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.7889 _cell_length_b 11.2692 _cell_length_c 49.5219 _cell_angle_alpha 90.0 _cell_angle_beta 31.6965 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.309271730 0.462566740 0.306460120 C2 C 0.344453260 0.082700780 0.288890260 C3 C 0.151025900 0.561379290 0.335396310 C4 C 0.032633530 0.570467620 0.372843930 C5 C 0.247324670 0.260164470 0.340228460 C6 C -0.050622040 0.501414530 0.417573360 C7 C 0.427710930 0.151752210 0.244160880 C8 C -0.015571930 0.423198520 0.424901160 C9 C 0.306205940 0.486474820 0.337983750 C10 C 0.420445660 0.275830130 0.247637960 C11 C 0.155190150 0.334767600 0.389241280 C12 C 0.101456600 0.414777650 0.387745990 C13 C 0.361282400 0.577308850 0.359437070 C14 C 0.184862360 0.483957330 0.342936190 C15 C 0.375141390 0.566038940 0.326252710 C16 C 0.330731070 0.329340970 0.295418380 C17 C 0.253840990 0.137651630 0.337145420 C18 C 0.208554840 0.427853720 0.415754470 C19 C 0.222802910 0.417293920 0.382793240 C20 C 0.278033210 0.508250560 0.404164530 C21 C 0.330898220 0.598656760 0.428374190 C22 C 0.422097070 0.674304060 0.379376210 C23 C 0.531741400 -0.027942800 0.189148110 C24 C 0.440528440 -0.103587260 0.238148300 C25 C -0.211428460 0.587329600 0.450487780 C26 C -0.120223850 0.662967600 0.401486450 N1 N -0.006145030 0.647075720 0.367152690 N2 N -0.167422480 0.513309410 0.453799260 N3 N 0.428487740 0.656139950 0.349426610 N4 N 0.267224410 0.522360120 0.436069460 N5 N 0.516342820 0.093342940 0.196975110 N6 N 0.355067850 -0.040418780 0.283621480 O1 O 0.483559500 0.744503150 0.368080120 O2 O 0.316367890 0.605848680 0.457903180 O3 O 0.611060250 -0.071991140 0.146902230 O4 O 0.443846710 -0.210656750 0.236726270 O5 O -0.314175930 0.592632800 0.483602800 O6 O -0.146983940 0.731278720 0.393774180 H1 H 0.374011130 0.516258130 0.271679080 H2 H 0.214773720 0.615234920 0.300909250 H3 H -0.080721340 0.370141290 0.459663600 H4 H 0.485341350 0.328465770 0.212776120 H5 H 0.090455620 0.281068290 0.424020000 H6 H 0.439839420 0.619916120 0.291727270 H7 H 0.189840450 0.083379780 0.371534480 H8 H 0.144365820 0.374811950 0.450476610 H9 H 0.577111470 0.142032940 0.164334870 H10 H 0.295583910 -0.091456980 0.315583140 H11 H 0.207469000 0.473097560 0.468511940 H12 H 0.488976410 0.706605160 0.317267320 H13 H 0.052969890 0.697501590 0.335046580 H14 H -0.228553090 0.464015450 0.486297120 #END data_TH5_00679 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.228 _cell_length_b 30.8107 _cell_length_c 15.6763 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.768297510 0.646370160 0.976853750 C2 C 0.667915790 0.576217290 0.752618940 C3 C 0.617390390 0.686703730 1.063027360 C4 C 0.519762370 0.683914140 1.109508370 C5 C 0.685453430 0.584170840 0.904650890 C6 C 0.468908710 0.643579700 1.121275380 C7 C 0.718772370 0.616550580 0.740851070 C8 C 0.515627960 0.605993000 1.086571550 C9 C 0.840797610 0.613726140 1.023692150 C10 C 0.753091770 0.640768600 0.811615040 C11 C 0.674181940 0.571722350 0.998630020 C12 C 0.611994770 0.609038770 1.040780200 C13 C 1.001491830 0.587166810 1.095169550 C14 C 0.662941510 0.649446000 1.028993390 C15 C 0.945892040 0.620728960 1.053245130 C16 C 0.736399560 0.624577530 0.892862060 C17 C 0.651325200 0.560057540 0.835163350 C18 C 0.844138910 0.540017150 1.076783500 C19 C 0.789854020 0.573318090 1.035477910 C20 C 0.950642070 0.546831460 1.106931570 C21 C 1.113894820 0.517569000 1.181167030 C22 C 1.169600000 0.561754130 1.168279500 C23 C 0.703097010 0.610235460 0.583587230 C24 C 0.647375730 0.566053120 0.596478820 C25 C 0.318925290 0.677222950 1.204797290 C26 C 0.374629100 0.721408260 1.191901060 N1 N 0.470405260 0.720455240 1.145145840 N2 N 0.371893370 0.642322280 1.167939100 N3 N 1.107499170 0.592506750 1.126196630 N4 N 1.008996820 0.514370590 1.148978450 N5 N 0.733611230 0.631364410 0.657612680 N6 N 0.635104090 0.553231790 0.680408160 O1 O 1.261218850 0.568870690 1.193329650 O2 O 1.159097720 0.487877220 1.216967040 O3 O 0.718845860 0.625235200 0.513512490 O4 O 0.616689510 0.544245840 0.537145170 O5 O 0.234776420 0.673505090 1.244404250 O6 O 0.336883230 0.754503470 1.220756280 H1 H 0.807841050 0.677732690 0.967702030 H2 H 0.656099540 0.718085440 1.054291320 H3 H 0.475601150 0.574929010 1.096049940 H4 H 0.792376080 0.671955000 0.801805070 H5 H 0.634638380 0.540359330 1.007774940 H6 H 0.985995380 0.651830860 1.044469000 H7 H 0.611879850 0.528797270 0.843572200 H8 H 0.805515950 0.508670860 1.086216320 H9 H 0.770224790 0.660436770 0.648108670 H10 H 0.598259300 0.524053460 0.687901250 H11 H 0.973340120 0.485067900 1.157949700 H12 H 1.145287850 0.621457430 1.118170810 H13 H 0.506170660 0.749811620 1.137171060 H14 H 0.334218480 0.613424730 1.176968060 #END data_TH5_00680 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.8993 _cell_length_b 17.3196 _cell_length_c 17.7433 _cell_angle_alpha 90.0 _cell_angle_beta 87.3236 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.694834310 0.259164840 0.507072630 C2 C 1.107383830 0.368387150 0.566588220 C3 C 0.523139380 0.334346280 0.417645890 C4 C 0.507604080 0.369135730 0.347137250 C5 C 0.955594280 0.299021020 0.480639760 C6 C 0.628099930 0.368601350 0.293353720 C7 C 0.986891760 0.368919490 0.620372690 C8 C 0.764258140 0.333279170 0.310023440 C9 C 0.745138710 0.177640850 0.484577480 C10 C 0.849986380 0.334211420 0.603979840 C11 C 0.917839510 0.258176150 0.407535260 C12 C 0.778629860 0.299081210 0.379752200 C13 C 0.743832280 0.038756360 0.485111850 C14 C 0.657915160 0.299615190 0.433632360 C15 C 0.684234060 0.109054880 0.511736050 C16 C 0.834882990 0.299555860 0.534520630 C17 C 1.091103390 0.333144750 0.496352900 C18 C 0.925359560 0.107984250 0.404120360 C19 C 0.865856290 0.177105010 0.430698730 C20 C 0.864334410 0.038221300 0.431332530 C21 C 0.868615980 -0.104960500 0.429359820 C22 C 0.736614590 -0.104374340 0.488274790 C23 C 1.137725750 0.440430970 0.711490720 C24 C 1.269717600 0.439854080 0.652568560 C25 C 0.478816520 0.440257070 0.201687730 C26 C 0.346821970 0.440847790 0.260607870 N1 N 0.374244480 0.404937300 0.328144370 N2 N 0.607661420 0.403903600 0.223958700 N3 N 0.686644300 -0.031999200 0.510609410 N4 N 0.920079020 -0.033035510 0.406432840 N5 N 1.008094670 0.404634210 0.689492270 N6 N 1.241508020 0.403597060 0.585307300 O1 O 0.681026590 -0.163242720 0.513063650 O2 O 0.922981560 -0.164316820 0.405056400 O3 O 1.147404820 0.470180310 0.772602740 O4 O 1.389356280 0.469130990 0.664587190 O5 O 0.469799630 0.469628330 0.140361140 O6 O 0.227840530 0.470718140 0.248372710 H1 H 0.601142840 0.259580310 0.548894690 H2 H 0.429168960 0.335077750 0.458881200 H3 H 0.856842540 0.333187240 0.267991570 H4 H 0.757410070 0.334945460 0.646009900 H5 H 1.011538140 0.257763270 0.365717260 H6 H 0.590945600 0.108829720 0.553369890 H7 H 1.185080260 0.333049310 0.455114810 H8 H 1.018636540 0.106930880 0.362492780 H9 H 0.922090220 0.405474500 0.728901660 H10 H 1.329522370 0.403673360 0.547034550 H11 H 1.007083540 -0.034342650 0.367598080 H12 H 0.599623710 -0.032533250 0.549453360 H13 H 0.286241280 0.405794330 0.366414310 H14 H 0.693678770 0.403981480 0.184547310 #END data_TH5_00681 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 16.2069 _cell_length_b 15.5441 _cell_length_c 12.4695 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.428046700 0.773736240 0.616276620 C2 C 0.538900380 1.019053480 0.686475570 C3 C 0.483077230 0.690065980 0.450224170 C4 C 0.550387350 0.651050110 0.399149870 C5 C 0.538955040 0.864305310 0.686511200 C6 C 0.628137860 0.651040840 0.448405750 C7 C 0.461149350 1.019063640 0.637223650 C8 C 0.638660040 0.690049620 0.548785620 C9 C 0.428073740 0.728458110 0.725098570 C10 C 0.422224640 0.941039530 0.612563550 C11 C 0.571940820 0.773720240 0.707435760 C12 C 0.571898050 0.728413130 0.598629800 C13 C 0.371807020 0.651130900 0.875343170 C14 C 0.494006650 0.728420890 0.549285820 C15 C 0.361299690 0.690125490 0.774951790 C16 C 0.461064340 0.864315250 0.637167880 C17 C 0.577810820 0.941019400 0.711123340 C18 C 0.516877450 0.690114520 0.873520680 C19 C 0.505964070 0.728451330 0.774445970 C20 C 0.449555580 0.651126510 0.924602970 C21 C 0.395198910 0.571411590 1.081769020 C22 C 0.310028040 0.571419130 1.027808740 C23 C 0.457445900 1.178576390 0.634903540 C24 C 0.542623690 1.178565360 0.688848840 C25 C 0.689898050 0.571310990 0.295939150 C26 C 0.604726680 0.571327270 0.241977420 N1 N 0.542747580 0.611505750 0.299282590 N2 N 0.693361240 0.611488840 0.394696440 N3 N 0.306573060 0.611598280 0.929052970 N4 N 0.457183200 0.611592780 1.024478390 N5 N 0.424726200 1.098186980 0.614149770 N6 N 0.575336890 1.098167460 0.709565820 O1 O 0.250571790 0.538509490 1.069260340 O2 O 0.406702340 0.538482510 1.168166100 O3 O 0.421962640 1.244445530 0.612456750 O4 O 0.578108860 1.244424900 0.711333320 O5 O 0.749352300 0.538404270 0.254477830 O6 O 0.593223330 0.538441830 0.155553540 H1 H 0.367589600 0.773745480 0.577978040 H2 H 0.423148740 0.689714630 0.411405250 H3 H 0.699106960 0.689687450 0.586221850 H4 H 0.362037880 0.941760370 0.574433660 H5 H 0.632397640 0.773717900 0.745735100 H6 H 0.300854360 0.689772930 0.737510740 H7 H 0.637997370 0.941724800 0.749254380 H8 H 0.576803880 0.689756410 0.912345220 H9 H 0.368577780 1.099218230 0.578587680 H10 H 0.631485010 1.099183140 0.745129370 H11 H 0.512955480 0.611073270 1.061043970 H12 H 0.250053470 0.611094660 0.894479930 H13 H 0.486977600 0.611011110 0.262710500 H14 H 0.749881580 0.610971390 0.429267290 #END data_TH5_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 14.8877 _cell_length_b 11.8581 _cell_length_c 31.7965 _cell_angle_alpha 90.0 _cell_angle_beta 32.6894 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.203286390 0.287785240 0.701850170 C2 C -0.005528780 0.017549170 0.857538110 C3 C 0.261032400 0.477921530 0.717295000 C4 C 0.345287220 0.534845570 0.716302990 C5 C 0.222541580 0.134662540 0.745547250 C6 C 0.452357200 0.475560560 0.700976770 C7 C -0.112597740 0.076830310 0.872863200 C8 C 0.475280250 0.359289270 0.686628980 C9 C 0.346553680 0.230653450 0.622056010 C10 C -0.051239660 0.165584810 0.824072850 C11 C 0.401441130 0.178064230 0.673486360 C12 C 0.391631970 0.303766010 0.687722650 C13 C 0.513740520 0.175966900 0.496846510 C14 C 0.284371050 0.363158640 0.703075020 C15 C 0.375898880 0.233190060 0.567645610 C16 C 0.115278590 0.194052810 0.760900980 C17 C 0.163015660 0.046956010 0.793405090 C18 C 0.590139280 0.114548620 0.536979890 C19 C 0.453814560 0.171257440 0.606702800 C20 C 0.620804220 0.116675330 0.481522000 C21 C 0.798155690 0.057542590 0.351739920 C22 C 0.680868560 0.122490600 0.368528440 C23 C -0.352692930 -0.041130410 0.989009070 C24 C -0.235404730 -0.106064790 0.972225000 C25 C 0.520120290 0.649751250 0.713917900 C26 C 0.402818810 0.714693960 0.730713340 N1 N 0.326198380 0.650427470 0.730262960 N2 N 0.533605160 0.535584700 0.700575460 N3 N 0.549000410 0.175817740 0.440019190 N4 N 0.756395220 0.060957430 0.410334690 N5 N -0.279323500 0.044703570 0.937295160 N6 N -0.071914070 -0.070138370 0.907604580 O1 O 0.703130890 0.126291930 0.322235090 O2 O 0.918146650 0.007252250 0.291454630 O3 O -0.498574530 -0.063966070 1.043651070 O4 O -0.283574030 -0.182989650 1.012889020 O5 O 0.594818180 0.695786450 0.712588940 O6 O 0.379775260 0.814833300 0.743385190 H1 H 0.120029330 0.333880990 0.713768230 H2 H 0.178433030 0.524605510 0.729217590 H3 H 0.558441300 0.314187370 0.674827470 H4 H -0.135174710 0.210937840 0.836453680 H5 H 0.484688270 0.131962670 0.661572950 H6 H 0.293788920 0.278836750 0.578932130 H7 H 0.244850010 0.000522290 0.782055810 H8 H 0.673785950 0.068397510 0.524541350 H9 H -0.358148750 0.086734050 0.949100830 H10 H 0.003896120 -0.113719680 0.897279480 H11 H 0.834821930 0.017783350 0.398436750 H12 H 0.472786390 0.218265010 0.450258250 H13 H 0.249263440 0.694374270 0.741430010 H14 H 0.611322700 0.493912120 0.689598550 #END data_TH5_00683 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.6888 _cell_length_b 17.4663 _cell_length_c 23.655 _cell_angle_alpha 90.0 _cell_angle_beta 74.736 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.107462130 0.300216690 0.440527160 C2 C 0.112789160 0.365459840 0.264570080 C3 C -0.127106680 0.366771640 0.526030780 C4 C -0.308865490 0.381745120 0.553345110 C5 C -0.012175680 0.297297040 0.354458710 C6 C -0.443969640 0.351724650 0.529896020 C7 C 0.247896470 0.395478220 0.288017670 C8 C -0.397456110 0.306701450 0.479107230 C9 C 0.109563860 0.212768710 0.437855320 C10 C 0.252570800 0.376149250 0.345090390 C11 C -0.142576220 0.244657590 0.397128740 C12 C -0.217736950 0.292207670 0.452426520 C13 C 0.211025760 0.085119130 0.450261050 C14 C -0.082388770 0.322281110 0.475918680 C15 C 0.227421870 0.164497220 0.455732620 C16 C 0.123173080 0.327371050 0.377949340 C17 C -0.017788860 0.316078460 0.298169020 C18 C -0.042910640 0.104424760 0.408804620 C19 C -0.025780190 0.182693550 0.414361810 C20 C 0.075930780 0.055098390 0.426808330 C21 C 0.174177770 -0.077883210 0.438504400 C22 C 0.322172650 -0.044996640 0.464193900 C23 C 0.383055590 0.467130900 0.196454410 C24 C 0.235038990 0.434252120 0.170770010 C25 C -0.683737500 0.411633170 0.608598120 C26 C -0.535735120 0.444524490 0.634282980 N1 N -0.361286590 0.426234540 0.603925260 N2 N -0.623002070 0.368082250 0.558500910 N3 N 0.326263750 0.033937420 0.467603910 N4 N 0.064568490 -0.024217050 0.422170310 N5 N 0.375030950 0.444380160 0.253036050 N6 N 0.113319950 0.386225330 0.207613040 O1 O 0.427056030 -0.085617120 0.480184310 O2 O 0.155745350 -0.145901770 0.433102390 O3 O 0.497873100 0.509814040 0.168881250 O4 O 0.226526360 0.449550400 0.121801330 O5 O -0.841729300 0.423278400 0.630848460 O6 O -0.570419780 0.483579220 0.677928940 H1 H 0.212518430 0.323559760 0.458759020 H2 H -0.023563920 0.390282420 0.544540370 H3 H -0.503083820 0.283737880 0.461311350 H4 H 0.357730640 0.399702880 0.362827970 H5 H -0.247626110 0.221317080 0.378892700 H6 H 0.332468020 0.187149070 0.473944820 H7 H -0.121797040 0.293152110 0.279602550 H8 H -0.147019820 0.080598090 0.390705980 H9 H 0.473427760 0.466505570 0.269372550 H10 H 0.016575970 0.365000330 0.190086970 H11 H -0.032320330 -0.046742280 0.405319350 H12 H 0.424502220 0.054770820 0.484618150 H13 H -0.265222970 0.448317270 0.621366850 H14 H -0.722066730 0.346800610 0.542080350 #END data_TH5_00684 loop_ _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 14.7606 _cell_length_b 16.7516 _cell_length_c 12.417 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.983721750 0.690099480 0.616898300 C2 C 1.133478260 0.867473160 0.440090030 C3 C 1.068173700 0.615009320 0.770508340 C4 C 1.114883900 0.619792860 0.868538230 C5 C 1.051308400 0.822472800 0.595977470 C6 C 1.128530830 0.694113190 0.917823370 C7 C 1.119829120 0.793154790 0.390802930 C8 C 1.095484370 0.763727690 0.869128620 C9 C 0.895117130 0.732903940 0.643851980 C10 C 1.071560380 0.733229770 0.444714990 C11 C 1.008978720 0.827645890 0.708109860 C12 C 1.049459980 0.758466920 0.772373710 C13 C 0.733866230 0.752212300 0.654182750 C14 C 1.035786800 0.684012070 0.723000610 C15 C 0.808351340 0.705311030 0.624330260 C16 C 1.037636380 0.748019360 0.546602580 C17 C 1.098871920 0.881948320 0.543341840 C18 C 0.835657670 0.854031600 0.722940080 C19 C 0.908788220 0.807360150 0.693222710 C20 C 0.747512380 0.826534840 0.703460850 C21 C 0.581939720 0.849911420 0.716427170 C22 C 0.566991030 0.768495540 0.662441590 C23 C 1.203872460 0.836068290 0.227799770 C24 C 1.218832000 0.917479830 0.281796580 C25 C 1.210725010 0.631398020 1.070130680 C26 C 1.195781530 0.549983630 1.016136200 N1 N 1.148931460 0.552102240 0.919824490 N2 N 1.175369090 0.696070570 1.015295960 N3 N 0.645024050 0.727223930 0.636351470 N4 N 0.671458940 0.871199330 0.731806840 N5 N 1.155451740 0.781373450 0.288030770 N6 N 1.181885040 0.925340290 0.383502280 O1 O 0.492126430 0.742771160 0.644332490 O2 O 0.519529240 0.892008660 0.743311060 O3 O 1.232602670 0.821342890 0.138966660 O4 O 1.260034830 0.970577090 0.237955500 O5 O 1.250642570 0.637954460 1.154526220 O6 O 1.223257240 0.488711520 1.055541350 H1 H 0.973110240 0.632311100 0.578572910 H2 H 1.057970990 0.557181400 0.733027840 H3 H 1.106414570 0.820963400 0.907949820 H4 H 1.061375760 0.675905660 0.405844700 H5 H 1.019593290 0.885436510 0.746427940 H6 H 0.797045310 0.647865750 0.586230880 H7 H 1.109813150 0.939688130 0.580775370 H8 H 0.845479150 0.911654580 0.761132590 H9 H 1.146135420 0.728004890 0.251405590 H10 H 1.192287350 0.979305360 0.418065440 H11 H 0.680244130 0.924996000 0.767465220 H12 H 0.634101040 0.673683350 0.600826880 H13 H 1.139612860 0.498008430 0.885190360 H14 H 1.185751600 0.749313250 1.051849830 #END data_TH5_00685 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.4478 _cell_length_b 10.2654 _cell_length_c 22.0079 _cell_angle_alpha 90.0 _cell_angle_beta 67.3365 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.413749040 0.641322330 0.142362850 C2 C 0.328755170 0.926962390 0.262623970 C3 C 0.472877240 0.723451990 0.036417490 C4 C 0.507236080 0.803851580 0.008808420 C5 C 0.393771860 0.817508320 0.223399360 C6 C 0.519906100 0.882418570 0.049520650 C7 C 0.316084370 0.848393640 0.221914130 C8 C 0.498229850 0.880671120 0.117884120 C9 C 0.424643240 0.562883290 0.192378010 C10 C 0.342520320 0.753842800 0.181738690 C11 C 0.437197140 0.786728190 0.217710190 C12 C 0.464352230 0.801036850 0.144723370 C13 C 0.434069600 0.371983880 0.248346440 C14 C 0.451659810 0.722325870 0.103937650 C15 C 0.422981550 0.428955040 0.199765440 C16 C 0.381078640 0.738799530 0.182614670 C17 C 0.367875340 0.911064310 0.263203980 C18 C 0.448330270 0.586168350 0.281236810 C19 C 0.437334780 0.641592120 0.233165740 C20 C 0.446736870 0.450550170 0.289061800 C21 C 0.457050610 0.257454410 0.348652320 C22 C 0.443172750 0.171388760 0.304051950 C23 C 0.248469700 0.957520430 0.260451920 C24 C 0.262351600 1.043598860 0.305044090 C25 C 0.577778620 0.970159870 -0.046632920 C26 C 0.563897080 0.884100380 -0.091231980 N1 N 0.529705050 0.808693380 -0.058923770 N2 N 0.554248350 0.960890210 0.019940830 N3 N 0.432947600 0.237533570 0.257863980 N4 N 0.457484500 0.389729040 0.336737430 N5 N 0.276911960 0.867576950 0.222911870 N6 N 0.301455560 1.019767210 0.301776570 O1 O 0.441399350 0.054256240 0.309279400 O2 O 0.466845840 0.212022570 0.391028650 O3 O 0.215015960 0.968260610 0.258597640 O4 O 0.240465280 1.126063970 0.340334600 O5 O 0.607201000 1.040718440 -0.068561340 O6 O 0.581751770 0.882969560 -0.150318100 H1 H 0.403896140 0.580231030 0.110707400 H2 H 0.463325840 0.663004630 0.004464090 H3 H 0.508293320 0.941867580 0.148961050 H4 H 0.332412710 0.693529380 0.150403840 H5 H 0.447047040 0.847823690 0.249367770 H6 H 0.413219020 0.367256870 0.168504760 H7 H 0.377383680 0.972386260 0.294901220 H8 H 0.458178850 0.646108630 0.313013090 H9 H 0.267331110 0.811560240 0.193775830 H10 H 0.310176340 1.077231430 0.331432620 H11 H 0.466696300 0.445197940 0.366508060 H12 H 0.423859590 0.179533270 0.228836030 H13 H 0.520920270 0.752512560 -0.088954950 H14 H 0.563765620 1.018169870 0.048708660 #END data_TH5_00686 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 21.3671 _cell_length_b 23.9646 _cell_length_c 12.6217 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.901160800 0.824667280 0.736208280 C2 C 1.036529850 0.893804990 0.520340110 C3 C 0.924329250 0.833187990 0.938009140 C4 C 0.935394240 0.868254130 1.024849780 C5 C 0.951566600 0.902442790 0.644290260 C6 C 0.935859010 0.926308650 1.011265870 C7 C 1.036064070 0.835750830 0.533920310 C8 C 0.925261240 0.949357590 0.910826820 C9 C 0.839056860 0.847357650 0.694275820 C10 C 0.992990610 0.811021260 0.603226140 C11 C 0.902021470 0.932109750 0.711067060 C12 C 0.914381330 0.914444770 0.825546600 C13 C 0.732629630 0.844074730 0.632455660 C14 C 0.913914460 0.856285340 0.839155510 C15 C 0.786061780 0.816699660 0.670422840 C16 C 0.951100860 0.844283810 0.657897150 C17 C 0.993921860 0.927192870 0.576048950 C18 C 0.786993070 0.932867140 0.643229440 C19 C 0.839522850 0.905516970 0.680663360 C20 C 0.733095320 0.902128470 0.618864470 C21 C 0.623413630 0.901462360 0.554518310 C22 C 0.622904250 0.837866710 0.569403280 C23 C 1.123611970 0.824128900 0.406771890 C24 C 1.124126090 0.887726320 0.391902440 C25 C 0.958040420 0.941362180 1.202033820 C26 C 0.957536220 0.877765490 1.216912670 N1 N 0.946164970 0.847143870 1.126157960 N2 N 0.947066490 0.959603250 1.099844410 N3 N 0.677998850 0.815166990 0.607224220 N4 N 0.678901900 0.927625670 0.580892240 N5 N 1.079285770 0.804159270 0.476905440 N6 N 1.080184450 0.916617350 0.450591570 O1 O 0.577393660 0.809956390 0.549297080 O2 O 0.578324070 0.926535060 0.522029430 O3 O 1.159551390 0.793981320 0.360187180 O4 O 1.160498760 0.910564100 0.332939840 O5 O 0.967417940 0.972925780 1.274868390 O6 O 0.966500050 0.856344090 1.302141310 H1 H 0.900799930 0.779525540 0.746767970 H2 H 0.924066330 0.788302580 0.949379930 H3 H 0.925721280 0.994352780 0.901166740 H4 H 0.993022950 0.766041380 0.613170390 H5 H 0.902385820 0.977251050 0.700501210 H6 H 0.785211340 0.771744280 0.680659350 H7 H 0.994672150 0.972093600 0.564961340 H8 H 0.786864080 0.977791720 0.632422330 H9 H 1.079509700 0.762179210 0.485888310 H10 H 1.081083820 0.958483770 0.439967870 H11 H 0.678531610 0.969526490 0.570672720 H12 H 0.676958770 0.773221830 0.616621660 H13 H 0.945981200 0.805299640 1.137195190 H14 H 0.947546890 1.001605210 1.091266680 #END data_TH5_00687 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.8996 _cell_length_b 18.4367 _cell_length_c 22.4856 _cell_angle_alpha 90.0 _cell_angle_beta 158.0346 _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 0.944211030 0.596860410 0.684908610 C2 C 0.361889210 0.521885650 0.308067040 C3 C 1.244137850 0.509139410 0.922135140 C4 C 1.331609330 0.441861040 0.973984050 C5 C 0.641166110 0.524873720 0.446993250 C6 C 1.233774480 0.392641360 0.864215420 C7 C 0.459718460 0.571106820 0.417830490 C8 C 1.048363590 0.410647630 0.702482990 C9 C 0.907775760 0.627251730 0.595697140 C10 C 0.649554230 0.597271740 0.542875980 C11 C 0.763143850 0.505768830 0.481756420 C12 C 0.963092530 0.477163730 0.652328520 C13 C 0.916345760 0.714822800 0.522764260 C14 C 1.061106170 0.526472960 0.762296050 C15 C 0.960951320 0.695277950 0.614433120 C16 C 0.739174730 0.574182510 0.556957600 C17 C 0.453786610 0.498776870 0.323226970 C18 C 0.765162110 0.596792150 0.394770540 C19 C 0.809757230 0.577944270 0.485725350 C20 C 0.818498930 0.665605650 0.412987820 C21 C 0.822774090 0.753563990 0.332687020 C22 C 0.929954670 0.807480210 0.452938320 C23 C 0.176403440 0.570342910 0.279743900 C24 C 0.069241470 0.516417130 0.159509070 C25 C 1.507996660 0.303112850 1.077275430 C26 C 1.615163310 0.357028900 1.197520930 N1 N 1.515785540 0.421684110 1.133695330 N2 N 1.326265620 0.326338160 0.921059160 N3 N 0.966621330 0.782679250 0.536965670 N4 N 0.777070260 0.687339050 0.324307750 N5 N 0.362726460 0.592619270 0.398182490 N6 N 0.173210560 0.497276360 0.185547980 O1 O 0.978286810 0.867230260 0.472029620 O2 O 0.781845250 0.768391210 0.251616820 O3 O 0.102120230 0.591527830 0.270636820 O4 O -0.094310040 0.492668100 0.050242880 O5 O 1.578485970 0.244647230 1.117317480 O6 O 1.774927610 0.343479770 1.337741810 H1 H 1.020279730 0.635133000 0.770258440 H2 H 1.321120800 0.546852340 1.008083110 H3 H 0.973874030 0.372156130 0.618485920 H4 H 0.724000940 0.635358580 0.627207970 H5 H 0.687061990 0.467496550 0.396399660 H6 H 1.036735400 0.733780830 0.699076890 H7 H 0.376764140 0.460662640 0.237612590 H8 H 0.689454910 0.559096260 0.309454480 H9 H 0.431520190 0.628146160 0.476522580 H10 H 0.100720350 0.461710120 0.105367650 H11 H 0.706477850 0.652377230 0.244557140 H12 H 1.037323690 0.818803260 0.615747610 H13 H 1.588214410 0.456662110 1.214363150 H14 H 1.257408380 0.290232870 0.843196510 #END data_TH5_00688 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 10.3875 _cell_length_b 14.7613 _cell_length_c 19.3181 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.739329240 0.917649960 0.629817410 C2 C 0.963980300 0.907637560 0.442692600 C3 C 0.857816590 0.885580740 0.745975470 C4 C 0.955631300 0.910392400 0.792186960 C5 C 0.893771570 0.980790000 0.547357410 C6 C 1.035058080 0.984664080 0.777326920 C7 C 0.884551220 0.833367610 0.457550630 C8 C 1.016755770 1.034199890 0.716239050 C9 C 0.664503650 1.006301720 0.622486070 C10 C 0.809358440 0.833043070 0.517771030 C11 C 0.886325980 1.055105510 0.602314770 C12 C 0.919991940 1.009245230 0.670914250 C13 C 0.479149300 1.103957000 0.620708120 C14 C 0.840419940 0.934840400 0.685801840 C15 C 0.532894980 1.017575400 0.629036970 C16 C 0.814201190 0.906384950 0.562243320 C17 C 0.968301260 0.981664860 0.488037830 C18 C 0.691826150 1.166193730 0.599294150 C19 C 0.744072950 1.080707580 0.607596590 C20 C 0.558573720 1.178227710 0.605843350 C21 C 0.371236520 1.282364830 0.603323040 C22 C 0.284229960 1.201003860 0.619604280 C23 C 0.953182150 0.754495890 0.350351160 C24 C 1.040203860 0.835853150 0.334077710 C25 C 1.157557690 0.962922690 0.886280940 C26 C 1.070555150 0.881556420 0.902556760 N1 N 0.977290570 0.863051210 0.853544150 N2 N 1.131152750 1.006924310 0.824758070 N3 N 0.347131520 1.119048920 0.626771350 N4 N 0.500988410 1.262921820 0.597973410 N5 N 0.883266800 0.761200480 0.410993660 N6 N 1.037122740 0.905074530 0.382208500 O1 O 0.169065400 1.208649070 0.625635530 O2 O 0.328560700 1.357794760 0.595802480 O3 O 0.946824000 0.689507100 0.312568910 O4 O 1.106357720 0.838640600 0.282742220 O5 O 1.242840210 0.986360540 0.924772900 O6 O 1.083361090 0.837199290 0.954605280 H1 H 0.677568760 0.859898020 0.641370280 H2 H 0.796859180 0.827975590 0.757969490 H3 H 1.078772710 1.091579910 0.705225410 H4 H 0.748198550 0.775211630 0.528791750 H5 H 0.948088820 1.112854480 0.590756970 H6 H 0.470558040 0.960530920 0.640535800 H7 H 1.030107910 1.038823170 0.476051960 H8 H 0.752455850 1.224136340 0.587778010 H9 H 0.826368740 0.707085680 0.421028970 H10 H 1.094949080 0.958223130 0.370788080 H11 H 0.557114910 1.317202970 0.587230710 H12 H 0.288546480 1.066061130 0.637488810 H13 H 0.920709950 0.809246390 0.864975180 H14 H 1.189276310 1.060393510 0.814732060 #END data_TH5_00689 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.5725 _cell_length_b 7.2733 _cell_length_c 42.7137 _cell_angle_alpha 90.0 _cell_angle_beta 56.6639 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.353926600 0.752841150 0.361962370 C2 C 0.392616290 0.280922840 0.292907750 C3 C 0.215050260 0.797052870 0.421818630 C4 C 0.155042810 0.726001830 0.456323060 C5 C 0.376214980 0.424572950 0.347543000 C6 C 0.163947520 0.554863110 0.468628740 C7 C 0.383714540 0.452060060 0.280601230 C8 C 0.232867790 0.454594250 0.446442380 C9 C 0.422945830 0.747401870 0.366245600 C10 C 0.370982430 0.610232310 0.301985100 C11 C 0.370407100 0.436110610 0.384736210 C12 C 0.291798720 0.525732630 0.412424630 C13 C 0.534416400 0.862039910 0.364642700 C14 C 0.282878520 0.697182430 0.400097070 C15 C 0.473754460 0.889815100 0.359298180 C16 C 0.367295230 0.596019080 0.335214750 C17 C 0.388797380 0.267771400 0.326611110 C18 C 0.491579220 0.547357930 0.383918080 C19 C 0.431868800 0.575951740 0.378572200 C20 C 0.543324890 0.690898670 0.376945780 C21 C 0.658635880 0.801060000 0.375873600 C22 C 0.648878680 0.988535880 0.362394800 C23 C 0.400221460 0.312003390 0.223703810 C24 C 0.409965950 0.124523980 0.237187030 C25 C 0.032584560 0.576535100 0.527156010 C26 C 0.022827450 0.764004430 0.513674170 N1 N 0.085504790 0.820996140 0.479295870 N2 N 0.102753380 0.489476120 0.503133490 N3 N 0.587228710 1.000921680 0.358052670 N4 N 0.604487460 0.669392760 0.381884230 N5 N 0.387932590 0.458725200 0.246907110 N6 N 0.405183330 0.127212340 0.270744750 O1 O 0.692255370 1.115487840 0.356093420 O2 O 0.710132700 0.771834520 0.380807860 O3 O 0.403163300 0.328899840 0.194833800 O4 O 0.421016550 -0.014776840 0.219552700 O5 O -0.017776740 0.510738830 0.556691400 O6 O -0.035666010 0.854387330 0.531975580 H1 H 0.347003880 0.885912280 0.352392840 H2 H 0.207569650 0.929668330 0.412552040 H3 H 0.239171250 0.322246620 0.456226930 H4 H 0.364164390 0.742048340 0.292207440 H5 H 0.377331140 0.303033290 0.394303150 H6 H 0.467371450 1.022825800 0.349766800 H7 H 0.395767500 0.134630190 0.335885150 H8 H 0.498989070 0.415403110 0.393434040 H9 H 0.381616450 0.581359380 0.237657840 H10 H 0.411717600 0.002676370 0.279271230 H11 H 0.611657260 0.546569600 0.390759760 H12 H 0.581537830 1.125265040 0.349154780 H13 H 0.078222310 0.944759900 0.470779560 H14 H 0.108334260 0.366080860 0.512392230 #END data_TH5_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,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.3698 _cell_length_b 26.4721 _cell_length_c 18.8764 _cell_angle_alpha 90.0 _cell_angle_beta 88.6163 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.251317660 0.650535520 0.524268770 C2 C 0.153879740 0.571686720 0.336824690 C3 C 0.101315910 0.696184800 0.599146030 C4 C 0.004514180 0.692228290 0.638861030 C5 C 0.170239240 0.578998400 0.463130190 C6 C -0.045585460 0.645085330 0.647827960 C7 C 0.203982280 0.618828350 0.327856970 C8 C 0.001062370 0.601849980 0.617087520 C9 C 0.322926790 0.612027820 0.561091930 C10 C 0.237329870 0.646133800 0.387051740 C11 C 0.158597590 0.563287060 0.540863050 C12 C 0.096611170 0.606094270 0.577970060 C13 C 0.481552820 0.580381900 0.617490370 C14 C 0.146802490 0.653322280 0.568988140 C15 C 0.426618830 0.619913610 0.584569340 C16 C 0.220429990 0.626225810 0.454146570 C17 C 0.137072210 0.551798540 0.404996670 C18 C 0.326374510 0.525577640 0.602505840 C19 C 0.272738570 0.564798870 0.570072930 C20 C 0.431457080 0.533237970 0.626453080 C21 C 0.592613300 0.498413930 0.685013320 C22 C 0.647492490 0.550057560 0.675192760 C23 C 0.189485840 0.613492840 0.197242330 C24 C 0.134590680 0.561852400 0.207066570 C25 C -0.194615040 0.682984970 0.720253180 C26 C -0.139737150 0.734628900 0.710425430 N1 N -0.044741030 0.734231930 0.670372350 N2 N -0.141792260 0.642910000 0.687741670 N3 N 0.586149120 0.586314750 0.642121100 N4 N 0.489107410 0.494989250 0.659480690 N5 N 0.219070520 0.637157390 0.259082580 N6 N 0.122023990 0.545835840 0.276453700 O1 O 0.737886730 0.558118600 0.695103480 O2 O 0.637279710 0.463453170 0.713116750 O3 O 0.205392060 0.631869250 0.139393750 O4 O 0.104750220 0.537208640 0.157403700 O5 O -0.278040560 0.678052320 0.754058910 O6 O -0.177447660 0.772723560 0.736037200 H1 H 0.290274900 0.687192120 0.517294630 H2 H 0.139445440 0.732857420 0.592528160 H3 H -0.038376640 0.565536000 0.624349580 H4 H 0.276035930 0.682593650 0.379527960 H5 H 0.119640380 0.526629960 0.547831530 H6 H 0.466128970 0.656262720 0.577890800 H7 H 0.098215960 0.515270620 0.411356380 H8 H 0.288325730 0.488937330 0.609702480 H9 H 0.255147310 0.671150370 0.251770810 H10 H 0.085731560 0.511745270 0.282094810 H11 H 0.453981510 0.460736230 0.666329920 H12 H 0.623379590 0.620148390 0.636017740 H13 H -0.009514070 0.768534680 0.664351100 H14 H -0.178916700 0.609125370 0.694678470 #END data_TH5_00691 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 20.0725 _cell_length_b 7.1285 _cell_length_c 21.4152 _cell_angle_alpha 90.0 _cell_angle_beta 122.6862 _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 0.711325570 0.010713670 0.132134730 C2 C 0.576057440 0.433934420 0.159486930 C3 C 0.710772450 0.017643060 0.010339840 C4 C 0.727827480 0.117691070 -0.035719280 C5 C 0.690489440 0.329652380 0.160290790 C6 C 0.760176660 0.298439380 -0.015644180 C7 C 0.543709220 0.253186850 0.139414620 C8 C 0.775502300 0.379330630 0.050509700 C9 C 0.791007950 0.015185590 0.206255950 C10 C 0.585202140 0.110051030 0.129761610 C11 C 0.771194050 0.345228450 0.169288340 C12 C 0.758487870 0.279609980 0.095642580 C13 C 0.903696790 -0.108070930 0.318350120 C14 C 0.726081710 0.098533430 0.075531920 C15 C 0.830698780 -0.136305040 0.251788120 C16 C 0.658082050 0.148579040 0.140180430 C17 C 0.649934550 0.471742690 0.169929760 C18 C 0.895427060 0.225377850 0.291963870 C19 C 0.823414700 0.196261600 0.226369130 C20 C 0.936043730 0.072677820 0.338428190 C21 C 1.053717320 -0.045914120 0.454906000 C22 C 1.018281250 -0.243915630 0.432912610 C23 C 0.424248370 0.352209560 0.137662730 C24 C 0.459681680 0.550218570 0.159644790 C25 C 0.763467790 0.326667800 -0.129391150 C26 C 0.728024570 0.128670690 -0.151385490 N1 N 0.713539150 0.042717500 -0.102018100 N2 N 0.776202530 0.392852560 -0.063130980 N3 N 0.946138610 -0.255865200 0.366242320 N4 N 1.008797960 0.094273800 0.405137840 N5 N 0.470060670 0.221895370 0.129607190 N6 N 0.532726500 0.572023090 0.168496320 O1 O 1.051471330 -0.378923820 0.471453490 O2 O 1.116435740 -0.015970870 0.511763000 O3 O 0.360803350 0.314170600 0.128187070 O4 O 0.425752980 0.677151740 0.168474030 O5 O 0.778932800 0.417261960 -0.167602700 O6 O 0.713952940 0.054313580 -0.207925100 H1 H 0.686170790 -0.129830370 0.116525930 H2 H 0.685741030 -0.122190130 -0.005711360 H3 H 0.800550370 0.519337910 0.065536480 H4 H 0.559632620 -0.029385210 0.114217220 H5 H 0.796344020 0.485776810 0.184897680 H6 H 0.806177310 -0.276792730 0.236761440 H7 H 0.674450090 0.612141180 0.185467690 H8 H 0.920985060 0.364729800 0.308022870 H9 H 0.445945530 0.092059930 0.115110350 H10 H 0.555328880 0.703239440 0.182983760 H11 H 1.032905530 0.223979070 0.420378170 H12 H 0.923523590 -0.387205790 0.352488760 H13 H 0.690178940 -0.087669200 -0.117258080 H14 H 0.799571620 0.523505140 -0.049373840 #END data_TH5_00692 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 48.6291 _cell_length_b 14.3306 _cell_length_c 19.8062 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.790366340 0.671162370 0.525268020 C2 C 0.830924980 0.938202460 0.525631860 C3 C 0.815014260 0.533949880 0.464029460 C4 C 0.838290660 0.476656240 0.459483110 C5 C 0.825137000 0.781000540 0.565762660 C6 C 0.860283480 0.489150390 0.504336690 C7 C 0.808931780 0.925710410 0.480780200 C8 C 0.859023260 0.558952930 0.553782020 C9 C 0.782058640 0.658235040 0.599112260 C10 C 0.794995180 0.840184520 0.478543380 C11 C 0.831068840 0.694286850 0.608279240 C12 C 0.835973390 0.615192610 0.557913380 C13 C 0.751937090 0.627122780 0.692780970 C14 C 0.813940570 0.602674600 0.512979590 C15 C 0.756128080 0.636561090 0.623119860 C16 C 0.803104460 0.768484910 0.520828820 C17 C 0.839005230 0.865183150 0.568296700 C18 C 0.800135210 0.661572040 0.712874180 C19 C 0.804090940 0.670755130 0.644047530 C20 C 0.773929230 0.639623160 0.737635100 C21 C 0.743911080 0.608128110 0.836283920 C22 C 0.719819410 0.594437790 0.787148280 C23 C 0.813864650 1.087174180 0.437325400 C24 C 0.837959320 1.100856180 0.486454900 C25 C 0.886415810 0.359856500 0.451279630 C26 C 0.862324400 0.346174640 0.402140780 N1 N 0.840426020 0.406373950 0.411089710 N2 N 0.883029360 0.430577470 0.497976140 N3 N 0.726221950 0.605352920 0.719632100 N4 N 0.768823880 0.629571660 0.806521420 N5 N 0.801596060 1.000235740 0.439266860 N6 N 0.844198220 1.024437370 0.526154600 O1 O 0.696955100 0.575487680 0.806531360 O2 O 0.741118810 0.600567230 0.896601100 O3 O 0.806295820 1.148395150 0.399806780 O4 O 0.850466580 1.173471780 0.489861600 O5 O 0.906811810 0.311939880 0.448945050 O6 O 0.862650130 0.286865410 0.358862340 H1 H 0.773265170 0.661449770 0.490391310 H2 H 0.798101110 0.523696040 0.429063040 H3 H 0.876160380 0.568045250 0.588255840 H4 H 0.777997330 0.831237530 0.443636760 H5 H 0.848170130 0.704006720 0.643154540 H6 H 0.738964960 0.626741150 0.588828840 H7 H 0.856056450 0.875579430 0.602834370 H8 H 0.817020740 0.671106920 0.748027210 H9 H 0.785751580 0.992256410 0.406614760 H10 H 0.860119260 1.034496660 0.558277060 H11 H 0.784505630 0.638387780 0.839532650 H12 H 0.710140460 0.596126650 0.687862260 H13 H 0.824707390 0.396525500 0.378338070 H14 H 0.899072920 0.438765740 0.530009460 #END data_TH5_00693 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.8552 _cell_length_b 12.2595 _cell_length_c 17.4458 _cell_angle_alpha 90.0 _cell_angle_beta 117.9555 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.267005700 0.918167500 0.313801960 C2 C 0.069334460 0.772204550 0.076220000 C3 C 0.435340230 0.885809550 0.356833000 C4 C 0.504998490 0.897760960 0.335028030 C5 C 0.179159940 0.909735990 0.155725950 C6 C 0.488476330 0.948285200 0.256854270 C7 C 0.085853520 0.721682250 0.154392640 C8 C 0.402278260 0.986907700 0.200402690 C9 C 0.233802460 1.035560670 0.307080860 C10 C 0.149509140 0.765716710 0.233646670 C11 C 0.236426770 1.011672790 0.169123770 C12 C 0.333913690 0.974773650 0.222426420 C13 C 0.189026120 1.199510270 0.352205900 C14 C 0.350466170 0.924160060 0.300742320 C15 C 0.219868090 1.091575860 0.368544160 C16 C 0.195710600 0.859121080 0.234039960 C17 C 0.116451390 0.866817660 0.077215950 C18 C 0.186796960 1.192673460 0.212113240 C19 C 0.217247030 1.086175600 0.228764420 C20 C 0.172497800 1.250032540 0.274030170 C21 C 0.125580600 1.421394210 0.316888890 C22 C 0.143683570 1.366047890 0.402525740 C23 C -0.026594340 0.577565930 0.076098480 C24 C -0.044684690 0.632906140 -0.009538190 C25 C 0.646985380 0.923408470 0.288524580 C26 C 0.665082930 0.868053270 0.374157740 N1 N 0.591752640 0.860555820 0.389218510 N2 N 0.559747180 0.958426180 0.237784870 N3 N 0.173886160 1.259634960 0.411944010 N4 N 0.141865060 1.357502670 0.260504230 N5 N 0.037435790 0.627716040 0.150336200 N6 N 0.005430370 0.725589700 -0.001094250 O1 O 0.132173180 1.412755260 0.457434330 O2 O 0.099003910 1.514216780 0.300459470 O3 O -0.065823290 0.496009330 0.077902670 O4 O -0.098976900 0.597447670 -0.079080460 O5 O 0.705216650 0.935172280 0.267458710 O6 O 0.738389780 0.833688530 0.424431920 H1 H 0.279850500 0.878880370 0.374586650 H2 H 0.448842140 0.846579910 0.417507150 H3 H 0.390200070 1.025894920 0.140045440 H4 H 0.161792920 0.725971150 0.293794380 H5 H 0.223576560 1.050954260 0.108335540 H6 H 0.232456740 1.053220580 0.429268890 H7 H 0.103154560 0.905296780 0.016334800 H8 H 0.173794900 1.232537050 0.151803990 H9 H 0.048635080 0.590325180 0.206261140 H10 H -0.007222720 0.761162810 -0.058071760 H11 H 0.129636850 1.395074910 0.204352300 H12 H 0.185518680 1.224234660 0.468694060 H13 H 0.604704980 0.823880500 0.445891720 H14 H 0.548840850 0.994732290 0.181559740 #END data_TH5_00694 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 23.8618 _cell_length_b 22.3744 _cell_length_c 13.1518 _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 0.742447260 0.063688630 0.670337180 C2 C 0.610067820 -0.063511780 0.721729380 C3 C 0.753002100 0.150555940 0.800560010 C4 C 0.762441820 0.167774410 0.901555040 C5 C 0.701172140 -0.022418040 0.756969090 C6 C 0.770893140 0.124277320 0.976720550 C7 C 0.601616880 -0.020016660 0.646561900 C8 C 0.769911880 0.063516420 0.950970270 C9 C 0.793300340 0.024031940 0.649250130 C10 C 0.643320130 0.022496330 0.626674010 C11 C 0.758087670 -0.016812690 0.809446850 C12 C 0.760564980 0.046913770 0.851108800 C13 C 0.874047120 -0.012222540 0.558777580 C14 C 0.752099500 0.090489540 0.775807080 C15 C 0.829105810 0.027810350 0.566811620 C16 C 0.692705500 0.021156650 0.681667490 C17 C 0.660231630 -0.064542280 0.777089460 C18 C 0.846014220 -0.059232820 0.717212680 C19 C 0.801766040 -0.019545440 0.724549400 C20 C 0.882496500 -0.055722290 0.633938610 C21 C 0.966126440 -0.095123370 0.544206790 C22 C 0.956869300 -0.047472620 0.461869210 C23 C 0.507317380 -0.060348040 0.606703610 C24 C 0.516573020 -0.107992540 0.689054260 C25 C 0.781932450 0.201904840 1.109862000 C26 C 0.772669870 0.249554070 1.027522300 N1 N 0.763759410 0.227688800 0.930592790 N2 N 0.780129810 0.143429350 1.076199220 N3 N 0.911366960 -0.010355090 0.477269130 N4 N 0.927733310 -0.094622160 0.622865600 N5 N 0.551081610 -0.020666330 0.593359190 N6 N 0.567454120 -0.104925380 0.738962190 O1 O 0.987378040 -0.043037640 0.389035460 O2 O 1.004352950 -0.130379530 0.539978420 O3 O 0.464693820 -0.058016250 0.557414150 O4 O 0.481657990 -0.145350010 0.708382120 O5 O 0.790166830 0.214965890 1.197661810 O6 O 0.773181510 0.302313330 1.046723620 H1 H 0.735874880 0.097509670 0.611889140 H2 H 0.746509250 0.184583220 0.742951870 H3 H 0.776500580 0.030201350 1.009735790 H4 H 0.636357640 0.055978230 0.568326260 H5 H 0.764656160 -0.050635860 0.867892770 H6 H 0.822936740 0.061317230 0.508211830 H7 H 0.666354780 -0.098403710 0.835112350 H8 H 0.852926030 -0.093073720 0.774978140 H9 H 0.544377160 0.010469220 0.538842100 H10 H 0.572953890 -0.136605530 0.793013080 H11 H 0.934371780 -0.126273040 0.676544270 H12 H 0.905797980 0.020814630 0.422388830 H13 H 0.757716440 0.259611680 0.877149280 H14 H 0.786299350 0.112531830 1.131313210 #END data_TH5_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,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 27.537 _cell_length_b 12.3774 _cell_length_c 21.094 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.942249330 0.193645000 0.688384070 C2 C 0.820111810 0.155674480 0.813830990 C3 C 0.994994970 0.023541850 0.665559760 C4 C 0.997161590 -0.082093990 0.641839560 C5 C 0.859460910 0.135427760 0.712717270 C6 C 0.955277510 -0.131188810 0.617408190 C7 C 0.861994640 0.204772420 0.838262060 C8 C 0.911182850 -0.074700510 0.616673290 C9 C 0.920667910 0.255096640 0.632192120 C10 C 0.902819580 0.219158630 0.799517620 C11 C 0.864733360 0.102784830 0.643169200 C12 C 0.909366620 0.029527160 0.640180790 C13 C 0.914126550 0.395646440 0.553899470 C14 C 0.951326630 0.078711490 0.664655130 C15 C 0.938370020 0.349324400 0.605594080 C16 C 0.901419930 0.184612050 0.737192770 C17 C 0.819007770 0.120911290 0.750628570 C18 C 0.854556020 0.251092510 0.556710120 C19 C 0.878706990 0.205915660 0.607717740 C20 C 0.872240720 0.346556660 0.529470650 C21 C 0.863541050 0.489125600 0.447621590 C22 C 0.909424200 0.542903440 0.474383790 C23 C 0.823390560 0.227962180 0.943628100 C24 C 0.777510460 0.174167530 0.916866190 C25 C 1.000559890 -0.299253110 0.592764600 C26 C 1.046441420 -0.245474530 0.619532940 N1 N 1.040239150 -0.141285720 0.641640210 N2 N 0.959104070 -0.236390240 0.594314340 N3 N 0.930428230 0.490529160 0.525329250 N4 N 0.849287950 0.395436890 0.478008560 N5 N 0.861482090 0.238106200 0.901395150 N6 N 0.780348030 0.143005730 0.854067510 O1 O 0.925768880 0.625144740 0.452217420 O2 O 0.841665190 0.526553470 0.403152610 O3 O 0.825734830 0.258990880 0.997799290 O4 O 0.741632990 0.160366310 0.948743250 O5 O 1.000967190 -0.390095170 0.571936110 O6 O 1.085073260 -0.291515600 0.621012120 H1 H 0.974816420 0.231821400 0.707382270 H2 H 1.027629130 0.060807740 0.684365430 H3 H 0.878971320 -0.113446650 0.597656990 H4 H 0.935060750 0.257255690 0.818896410 H5 H 0.832164350 0.064610080 0.624175360 H6 H 0.970764350 0.387972570 0.624144360 H7 H 0.786403390 0.083001440 0.732181290 H8 H 0.822101390 0.213739550 0.537439920 H9 H 0.891465800 0.273699760 0.919705780 H10 H 0.749843070 0.107680740 0.837093840 H11 H 0.818998990 0.360916690 0.459846810 H12 H 0.960630190 0.526914740 0.542454430 H13 H 1.070787350 -0.106904400 0.659140640 H14 H 0.929162340 -0.272911340 0.576522510 #END data_TH5_00696 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.4458 _cell_length_b 12.5639 _cell_length_c 27.6425 _cell_angle_alpha 72.0261 _cell_angle_beta 137.231 _cell_angle_gamma 109.5776 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.968713540 0.902681960 0.245635580 C2 C 0.313758860 0.838415720 0.023886460 C3 C 1.069470170 1.103232290 0.276741360 C4 C 0.976563960 1.185697010 0.275195970 C5 C 0.491827190 0.860352140 0.136800220 C6 C 0.715378990 1.165011090 0.245242590 C7 C 0.574940520 0.859097290 0.053839590 C8 C 0.546824970 1.061840580 0.216801380 C9 C 0.918291660 0.798988740 0.283408200 C10 C 0.795580490 0.880523090 0.125780480 C11 C 0.485332490 0.864397600 0.190199510 C12 C 0.640126980 0.980918820 0.218542930 C13 C 1.021291500 0.636810630 0.369619840 C14 C 0.901785940 1.001641230 0.248551790 C15 C 1.099964000 0.728933130 0.341127760 C16 C 0.753481050 0.881073850 0.166807210 C17 C 0.272931850 0.839134870 0.065841760 C18 C 0.577319530 0.687531230 0.281186250 C19 C 0.656631340 0.778262320 0.253399230 C20 C 0.760102600 0.616119340 0.339663860 C21 C 0.854056410 0.447991850 0.427130790 C22 C 1.140174720 0.470655900 0.459944640 C23 C 0.403616220 0.837428450 -0.061144150 C24 C 0.117496920 0.814782650 -0.093958970 C25 C 0.780207860 1.353777590 0.271285540 C26 C 1.066318810 1.376441680 0.304093150 N1 N 1.137288880 1.289505770 0.302860130 N2 N 0.631337310 1.249435880 0.244835350 N3 N 1.196458750 0.563600010 0.427747200 N4 N 0.690492850 0.523515470 0.369716050 N5 N 0.606158760 0.857563700 0.010130830 N6 N 0.100216290 0.817490830 -0.047890720 O1 O 1.303297380 0.411077760 0.510318840 O2 O 0.778826800 0.369544530 0.450175400 O3 O 0.446914550 0.837492920 -0.095540840 O4 O -0.077579160 0.795994230 -0.155696650 O5 O 0.692913120 1.422701280 0.268944340 O6 O 1.217384530 1.464252330 0.329078580 H1 H 1.171801320 0.918764830 0.268925280 H2 H 1.272003040 1.120091120 0.300053280 H3 H 0.344984070 1.046676630 0.193735870 H4 H 0.996942790 0.896435690 0.148446570 H5 H 0.282236810 0.848312870 0.166904920 H6 H 1.302628350 0.744203930 0.364714020 H7 H 0.069926110 0.823018700 0.042134950 H8 H 0.375604250 0.670766560 0.258393180 H9 H 0.793588210 0.872348220 0.031014680 H10 H -0.089571540 0.802414380 -0.070268240 H11 H 0.502567830 0.507501790 0.348657750 H12 H 1.385749980 0.577462140 0.449947540 H13 H 1.326381810 1.305670790 0.324657310 H14 H 0.443222170 1.235721110 0.223379760 #END data_TH5_00697 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.0607 _cell_length_b 14.5705 _cell_length_c 23.2136 _cell_angle_alpha 90.0 _cell_angle_beta 118.2882 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.388537600 1.268984140 0.952080880 C2 C 0.301701130 1.070979730 0.796058040 C3 C 0.373178920 1.239345670 1.054981360 C4 C 0.385094720 1.181209440 1.107386620 C5 C 0.388547520 1.121419660 0.901903010 C6 C 0.420737140 1.098483600 1.115637880 C7 C 0.266059850 1.153705810 0.787805280 C8 C 0.444499090 1.073806250 1.071491480 C9 C 0.461352000 1.282857720 0.961476900 C10 C 0.291993360 1.220584050 0.837042010 C11 C 0.454501150 1.115881690 0.967350720 C12 C 0.432513380 1.131584780 1.019903300 C13 C 0.559925860 1.366469490 0.971538080 C14 C 0.396807730 1.214461050 1.011637900 C15 C 0.492398100 1.365676790 0.962340130 C16 C 0.352841070 1.204294450 0.893636160 C17 C 0.363315530 1.055042290 0.853555800 C18 C 0.563717560 1.200140900 0.978843900 C19 C 0.497058380 1.199982260 0.969740680 C20 C 0.595566900 1.283744080 0.979784760 C21 C 0.698843920 1.366056820 0.990549060 C22 C 0.659799810 1.456678760 0.981512810 C23 C 0.174879660 1.105593290 0.678309310 C24 C 0.213920480 1.014965280 0.687352510 C25 C 0.410313470 1.060323920 1.214708420 C26 C 0.371263730 1.150943530 1.205666370 N1 N 0.362382260 1.203005120 1.152465440 N2 N 0.431425270 1.042753200 1.168448880 N3 N 0.593606160 1.448018330 0.972814110 N4 N 0.662647170 1.287766310 0.988786650 N5 N 0.204973570 1.166641250 0.729826650 N6 N 0.274018490 1.006393310 0.745810770 O1 O 0.685477940 1.530046410 0.982028200 O2 O 0.757053960 1.363927660 0.998604180 O3 O 0.121674220 1.121853580 0.629489230 O4 O 0.193236800 0.955716380 0.646070290 O5 O 0.421556770 1.008435940 1.259209330 O6 O 0.349967040 1.174549700 1.242630140 H1 H 0.360822440 1.333309280 0.945663150 H2 H 0.345535800 1.303232890 1.049035900 H3 H 0.472034730 1.009613970 1.078319210 H4 H 0.264001760 1.284389330 0.830166770 H5 H 0.482212720 1.051554590 0.973763510 H6 H 0.465261650 1.430100660 0.956002540 H7 H 0.390507410 0.990771790 0.859455300 H8 H 0.591760790 1.136487320 0.985272980 H9 H 0.178662930 1.226048280 0.723165480 H10 H 0.299181300 0.946318620 0.751071610 H11 H 0.689039270 1.228582560 0.994811710 H12 H 0.568519800 1.508311320 0.966920600 H13 H 0.336556740 1.262517410 1.147135830 H14 H 0.457083670 0.982792610 1.175041370 #END data_TH5_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 50.4386 _cell_length_b 14.8208 _cell_length_c 12.3372 _cell_angle_alpha 90.0 _cell_angle_beta 132.3066 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.387013540 1.234322970 0.278081180 C2 C 0.385824360 1.379950550 -0.027113340 C3 C 0.367782830 1.321355590 0.398928700 C4 C 0.340979390 1.369688600 0.379584510 C5 C 0.356601850 1.301089960 0.038186990 C6 C 0.307675980 1.384118620 0.238230250 C7 C 0.419127720 1.365518320 0.114237530 C8 C 0.301141600 1.350233240 0.116072500 C9 C 0.367558740 1.146558070 0.196690680 C10 C 0.421077660 1.318525860 0.217982350 C11 C 0.325378550 1.261029190 0.016473630 C12 C 0.327745190 1.302607400 0.136152480 C13 C 0.358445920 0.986174130 0.160007180 C14 C 0.361108550 1.288149720 0.277762470 C15 C 0.379694260 1.059830520 0.249190950 C16 C 0.389965280 1.286633420 0.179794590 C17 C 0.354434670 1.347404480 -0.064874880 C18 C 0.313055140 1.088703640 -0.033668140 C19 C 0.334195630 1.161013600 0.055078430 C20 C 0.325143740 1.000603230 0.018649640 C21 C 0.314190120 0.835961080 -0.025771680 C22 C 0.350671790 0.820154610 0.129077520 C23 C 0.450809360 1.446113760 0.053532440 C24 C 0.414326000 1.461931220 -0.101310000 C25 C 0.285372460 1.468865950 0.336568230 C26 C 0.321856120 1.453064530 0.491415680 N1 N 0.346309710 1.404617100 0.497941000 N2 N 0.281796700 1.432571680 0.224119070 N3 N 0.369406760 0.897407950 0.207554190 N4 N 0.304896020 0.925359490 -0.066278900 N5 N 0.449657780 1.399082410 0.147018280 N6 N 0.385145130 1.427032680 -0.126800940 O1 O 0.362002310 0.745301420 0.178021110 O2 O 0.295124740 0.774276940 -0.105823980 O3 O 0.478432790 1.473078270 0.090176710 O4 O 0.411553620 1.502083210 -0.193663440 O5 O 0.261624950 1.510179320 0.315451820 O6 O 0.328505790 1.481221100 0.599307560 H1 H 0.412909760 1.223102510 0.387992730 H2 H 0.393470270 1.310557980 0.508821330 H3 H 0.275268890 1.361780860 0.007118990 H4 H 0.446992620 1.307719810 0.327104020 H5 H 0.299483660 1.272252570 -0.093441200 H6 H 0.405432020 1.047922390 0.358449020 H7 H 0.328788770 1.358936670 -0.174600140 H8 H 0.287234020 1.099135180 -0.143263610 H9 H 0.473900680 1.389178660 0.248657940 H10 H 0.361288420 1.437978660 -0.229306640 H11 H 0.280786390 0.934715910 -0.168597730 H12 H 0.393396380 0.885925140 0.309386830 H13 H 0.370227800 1.394748990 0.600691580 H14 H 0.257614350 1.443535840 0.122719030 #END data_TH5_00699 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 15.1476 _cell_length_b 12.4577 _cell_length_c 12.553 _cell_angle_alpha 90.0 _cell_angle_beta 40.4493 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.856380780 0.708452910 0.368299430 C2 C 0.971427130 0.779370010 0.586011010 C3 C 0.701909160 0.541790790 0.478373000 C4 C 0.577790930 0.490353310 0.612660020 C5 C 0.811333590 0.778820080 0.588071300 C6 C 0.480544540 0.539461930 0.767528360 C7 C 1.068675060 0.730265380 0.431141610 C8 C 0.507316350 0.640057550 0.788272600 C9 C 0.809051240 0.817205780 0.369246360 C10 C 1.036670520 0.705383780 0.354592890 C11 C 0.676406510 0.799339470 0.654916810 C12 C 0.630081330 0.690259930 0.655080950 C13 C 0.798646690 0.967439130 0.258696230 C14 C 0.727502350 0.641063490 0.499931950 C15 C 0.852519720 0.867127060 0.236997890 C16 C 0.908755960 0.729624300 0.432923720 C17 C 0.842069660 0.803648860 0.664499240 C18 C 0.657938760 0.965401300 0.546887390 C19 C 0.711632560 0.866405650 0.524393210 C20 C 0.701407780 1.016551700 0.413560660 C21 C 0.686120460 1.173699220 0.306862120 C22 C 0.792645180 1.119900250 0.137213430 C23 C 1.238258800 0.728555780 0.421753420 C24 C 1.131721920 0.782339740 0.591415880 C25 C 0.321690840 0.386396610 0.890984390 C26 C 0.428225190 0.332596230 0.721334620 N1 N 0.546866160 0.390261560 0.597660030 N2 N 0.358487340 0.485390130 0.897661770 N3 N 0.838935640 1.021212250 0.129539050 N4 N 0.650572960 1.116352450 0.429533690 N5 N 1.196048290 0.707559820 0.357593970 N6 N 1.007670450 0.802690580 0.657589870 O1 O 0.832626480 1.161414310 0.019434020 O2 O 0.637337690 1.260024300 0.330424770 O3 O 1.350750280 0.706425430 0.350245130 O4 O 1.155448610 0.805006180 0.661266940 O5 O 0.213651330 0.344623810 1.009589760 O6 O 0.408949160 0.245995320 0.698601990 H1 H 0.931999550 0.670268850 0.247877150 H2 H 0.776497650 0.503083240 0.359005650 H3 H 0.431349090 0.677377140 0.908676530 H4 H 1.112687070 0.667370600 0.234700130 H5 H 0.600795240 0.837524320 0.775338430 H6 H 0.927745930 0.829799940 0.116606110 H7 H 0.767528220 0.841668590 0.784373640 H8 H 0.582619180 1.004111820 0.666259590 H9 H 1.267335330 0.672107970 0.245741120 H10 H 0.938500510 0.838151640 0.769416330 H11 H 0.580280110 1.152811600 0.540634560 H12 H 0.909094340 0.986745500 0.016969860 H13 H 0.616107410 0.353792040 0.486576530 H14 H 0.287271810 0.519850810 1.010245360 #END data_TH5_00700 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 43.752 _cell_length_b 13.2248 _cell_length_c 12.3768 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.833702910 0.359706630 0.183116670 C2 C 0.824507400 0.199546570 0.484203090 C3 C 0.796908760 0.510996840 0.148872910 C4 C 0.786274830 0.605806520 0.182660900 C5 C 0.841277480 0.341337700 0.377885790 C6 C 0.798468040 0.651096570 0.275550230 C7 C 0.812315170 0.154254490 0.391314630 C8 C 0.821307200 0.601623030 0.334750370 C9 C 0.868118150 0.378133940 0.175023870 C10 C 0.814662110 0.203060320 0.291169230 C11 C 0.856269090 0.443524500 0.355029380 C12 C 0.831669960 0.508064590 0.300835370 C13 C 0.918082030 0.376793230 0.093935420 C14 C 0.819455140 0.462693620 0.207776880 C15 C 0.886790750 0.354823630 0.088372640 C16 C 0.829062590 0.295965110 0.284829690 C17 C 0.839060460 0.293692710 0.477047330 C18 C 0.911190700 0.445439670 0.274250010 C19 C 0.880333830 0.423502500 0.268082610 C20 C 0.930275810 0.422076560 0.186826880 C21 C 0.982346690 0.422824770 0.107586500 C22 C 0.968989110 0.373215480 0.005829430 C23 C 0.794464190 0.005967930 0.496553550 C24 C 0.807817980 0.055588560 0.598312400 C25 C 0.764830570 0.800720080 0.254026710 C26 C 0.751471650 0.751102730 0.152274820 N1 N 0.763589490 0.657727830 0.126258800 N2 N 0.787208890 0.745460410 0.306198870 N3 N 0.937907370 0.354868410 0.008908330 N4 N 0.961528720 0.442585550 0.188854950 N5 N 0.798033670 0.060559510 0.402190610 N6 N 0.821653980 0.148291890 0.582126210 O1 O 0.984686190 0.351963130 -0.071106670 O2 O 1.009170940 0.442918600 0.115417360 O3 O 0.781774270 -0.075044680 0.499447500 O4 O 0.806250180 0.015922410 0.685986360 O5 O 0.756259640 0.882265170 0.285712660 O6 O 0.731768700 0.791305060 0.099193680 H1 H 0.824221980 0.324487850 0.110889710 H2 H 0.787317860 0.476597550 0.076848840 H3 H 0.830592640 0.637340620 0.406541630 H4 H 0.805145810 0.167347660 0.219753930 H5 H 0.865749480 0.478736580 0.427260950 H6 H 0.877581400 0.319762920 0.016090690 H7 H 0.848422600 0.328098460 0.549443150 H8 H 0.920860000 0.480486190 0.345785360 H9 H 0.789119570 0.026912410 0.335815670 H10 H 0.830346770 0.180063340 0.649908330 H11 H 0.970665170 0.475281560 0.255394840 H12 H 0.929433300 0.322151650 -0.058706440 H13 H 0.754561080 0.625963900 0.059022830 H14 H 0.795792940 0.779113540 0.373112050 #END data_TH5_00701 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 21.3886 _cell_length_b 14.2989 _cell_length_c 10.224 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.001770320 0.218631410 0.695055480 C2 C -0.019101910 0.105145020 1.082631720 C3 C -0.098366660 0.280804500 0.579463850 C4 C -0.148611830 0.343677860 0.581164600 C5 C -0.011886550 0.233671960 0.931588290 C6 C -0.155213790 0.406949710 0.684981110 C7 C -0.012497790 0.041873120 0.978817660 C8 C -0.111578700 0.407412360 0.787207100 C9 C 0.057692450 0.284446190 0.709022200 C10 C -0.005552740 0.074981400 0.850645140 C11 C -0.010447880 0.335728780 0.887191780 C12 C -0.062129750 0.345117810 0.784758300 C13 C 0.158014610 0.351043930 0.657714110 C14 C -0.055515170 0.281732890 0.680752770 C15 C 0.110728790 0.285824380 0.631669780 C16 C -0.005272040 0.170285860 0.827585950 C17 C -0.018766790 0.201594150 1.058387190 C18 C 0.097522190 0.412426410 0.839417230 C19 C 0.051079950 0.347830500 0.813029440 C20 C 0.151415130 0.414311470 0.761535540 C21 C 0.254511190 0.485926110 0.713498640 C22 C 0.261741630 0.416616990 0.599769620 C23 C -0.019612200 -0.093571620 1.129655840 C24 C -0.026852640 -0.024258980 1.243380350 C25 C -0.251495390 0.473743200 0.587206060 C26 C -0.244265870 0.404426130 0.473484320 N1 N -0.193116310 0.345664830 0.481562760 N2 N -0.205906160 0.468229930 0.682670060 N3 N 0.212400980 0.355418260 0.582786000 N4 N 0.199617710 0.477974610 0.783907110 N5 N -0.013095880 -0.053456990 1.007446350 N6 N -0.025883330 0.069108930 1.208549330 O1 O 0.307455520 0.416067960 0.530517500 O2 O 0.294196120 0.543129630 0.738980400 O3 O -0.019656060 -0.177124250 1.146613370 O4 O -0.032936450 -0.050065240 1.355082490 O5 O -0.294142760 0.528933530 0.592179020 O6 O -0.280893630 0.401859310 0.383718150 H1 H 0.006904630 0.169431360 0.614332920 H2 H -0.093683370 0.232112310 0.498638010 H3 H -0.117118980 0.456675300 0.867114050 H4 H -0.000475860 0.025409850 0.770977110 H5 H -0.015582030 0.384923100 0.967921210 H6 H 0.116299410 0.237154630 0.551063880 H7 H -0.023909550 0.249981710 1.139448410 H8 H 0.092875620 0.461707740 0.919551220 H9 H -0.008371720 -0.099997900 0.933479170 H10 H -0.030702140 0.113950530 1.284515890 H11 H 0.195515770 0.524106430 0.858535380 H12 H 0.217833710 0.310166970 0.507478540 H13 H -0.188971190 0.300374850 0.405942970 H14 H -0.211292650 0.514328920 0.756980010 #END data_TH5_00702 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 32.5161 _cell_length_b 10.3754 _cell_length_c 21.9573 _cell_angle_alpha 90.0 _cell_angle_beta 62.5561 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.139037130 0.386245770 0.029381350 C2 C 0.065165180 0.183150880 0.220544190 C3 C 0.090210850 0.495284980 -0.022609180 C4 C 0.056016350 0.585509530 -0.014613400 C5 C 0.092571910 0.377439930 0.154137000 C6 C 0.034699740 0.659046570 0.045582280 C7 C 0.086482840 0.109613290 0.160349740 C8 C 0.047554260 0.642433120 0.097845800 C9 C 0.173352690 0.469109940 0.041732310 C10 C 0.110981250 0.170738110 0.096707350 C11 C 0.099586000 0.522340580 0.140787100 C12 C 0.081332790 0.553168720 0.089533700 C13 C 0.247415070 0.557391660 0.019244940 C14 C 0.102688620 0.479500650 0.029228620 C15 C 0.220729150 0.476105720 0.000481930 C16 C 0.113927180 0.303769860 0.093833470 C17 C 0.068323480 0.317893220 0.217162220 C18 C 0.178075570 0.623244860 0.120938430 C19 C 0.151997970 0.542776750 0.102038160 C20 C 0.226099360 0.630921940 0.079442710 C21 C 0.301441650 0.725372090 0.059076770 C22 C 0.324792330 0.644819280 -0.006866020 C23 C 0.059238820 -0.094100220 0.225985650 C24 C 0.035882200 -0.013541110 0.291926640 C25 C -0.014416600 0.771732040 0.003216680 C26 C 0.008932380 0.691167530 -0.062723070 N1 N 0.042148920 0.605207070 -0.065258700 N2 N 0.000855000 0.747656860 0.051348730 N3 N 0.295278270 0.568038680 -0.020487020 N4 N 0.253986630 0.710474110 0.096126610 N5 N 0.082449090 -0.024144600 0.166124730 N6 N 0.041157430 0.118306660 0.282729940 O1 O 0.366050030 0.648812180 -0.043928980 O2 O 0.323244490 0.796490970 0.076944770 O3 O 0.057303670 -0.210325300 0.226806160 O4 O 0.014483240 -0.062648990 0.347683360 O5 O -0.044013110 0.850346750 0.012013660 O6 O -0.001214590 0.702651510 -0.108860010 H1 H 0.155612540 0.329062840 -0.017424110 H2 H 0.106498500 0.438850160 -0.069409930 H3 H 0.030837300 0.699844800 0.144241930 H4 H 0.127355810 0.112917030 0.050416020 H5 H 0.083009680 0.579514780 0.187595580 H6 H 0.237570920 0.419591260 -0.046221560 H7 H 0.051696560 0.373924230 0.264066230 H8 H 0.161915880 0.680569890 0.167434970 H9 H 0.097663670 -0.078534140 0.123096190 H10 H 0.025580610 0.170127030 0.326637680 H11 H 0.239084660 0.764162430 0.139446290 H12 H 0.311162500 0.515517280 -0.064104540 H13 H 0.057228030 0.552791970 -0.109014390 H14 H -0.014849150 0.801459950 0.094527600 #END data_TH5_00703 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 14.4938 _cell_length_b 10.1404 _cell_length_c 21.5927 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.724740170 0.180309750 0.000013490 C2 C 0.914882050 0.200057150 0.152911310 C3 C 0.587106450 0.345173180 -0.000081390 C4 C 0.557766170 0.476838580 -0.000159830 C5 C 0.853501410 0.279653030 0.056396610 C6 C 0.622839690 0.579109830 -0.000243200 C7 C 0.849811670 0.097783700 0.152994120 C8 C 0.717321190 0.549822690 -0.000246290 C9 C 0.788282400 0.176816050 -0.056464330 C10 C 0.786259460 0.086681770 0.104370570 C11 C 0.845173570 0.369584110 -0.000140190 C12 C 0.745679880 0.419602000 -0.000165900 C13 C 0.849720400 0.096762760 -0.152880790 C14 C 0.680488710 0.317145910 -0.000083630 C15 C 0.786199040 0.085989100 -0.104222610 C16 C 0.788311850 0.177196700 0.056480180 C17 C 0.916472690 0.291338570 0.104204310 C18 C 0.916419650 0.290626560 -0.104386900 C19 C 0.853476130 0.279269210 -0.056547040 C20 C 0.914798100 0.199027670 -0.152962450 C21 C 0.981164750 0.121307090 -0.252352290 C22 C 0.909877080 0.009277470 -0.252261680 C23 C 0.910049840 0.010933360 0.252477040 C24 C 0.981327430 0.122978640 0.252389280 C25 C 0.499385230 0.748503910 -0.000306720 C26 C 0.428099770 0.636469420 -0.000210380 N1 N 0.464500900 0.510515720 -0.000152760 N2 N 0.590556560 0.708629400 -0.000313150 N3 N 0.850607490 0.007868640 -0.202136730 N4 N 0.976675080 0.205968420 -0.202293570 N5 N 0.850733890 0.009214550 0.202378490 N6 N 0.976789100 0.207324670 0.202215410 O1 O 0.906306470 -0.071500100 -0.293261350 O2 O 1.036973460 0.133875980 -0.293432730 O3 O 0.906521230 -0.069596100 0.293585780 O4 O 1.037174550 0.135806980 0.293428510 O5 O 0.476822070 0.863103590 -0.000353660 O6 O 0.346146000 0.657728970 -0.000170610 H1 H 0.674142510 0.100784370 0.000079140 H2 H 0.536167560 0.266739060 -0.000019200 H3 H 0.767129170 0.629726830 -0.000309900 H4 H 0.736168630 0.007146940 0.104880440 H5 H 0.895774440 0.449105330 -0.000201770 H6 H 0.736104300 0.006455760 -0.104603250 H7 H 0.967130460 0.370139890 0.104583650 H8 H 0.967080380 0.369420860 -0.104893350 H9 H 0.804153450 -0.065170450 0.203075460 H10 H 1.024183030 0.280656950 0.202794660 H11 H 1.024073900 0.279289880 -0.202993290 H12 H 0.804024020 -0.066517290 -0.202714380 H13 H 0.416695470 0.437720470 -0.000083490 H14 H 0.636733360 0.783541730 -0.000371620 #END data_TH5_00704 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 34.3801 _cell_length_b 14.0691 _cell_length_c 12.4927 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.593299960 0.112607660 0.998804860 C2 C 0.562855980 -0.045202760 1.281923610 C3 C 0.631844090 0.270177560 1.024591550 C4 C 0.665502230 0.314825500 1.062966730 C5 C 0.608416200 0.005880910 1.147596680 C6 C 0.694787140 0.260968640 1.112133370 C7 C 0.533570770 0.008650560 1.232756030 C8 C 0.690444010 0.162408300 1.122979150 C9 C 0.610319360 0.036540100 0.925050880 C10 C 0.541872110 0.061391390 1.140392690 C11 C 0.647497700 0.012933160 1.089799230 C12 C 0.657130870 0.118915500 1.084883780 C13 C 0.618179490 -0.054419570 0.763453430 C14 C 0.627793380 0.172869470 1.035626330 C15 C 0.599572530 0.018378930 0.820350650 C16 C 0.579078330 0.059833490 1.098341500 C17 C 0.600474270 -0.046375790 1.238780370 C18 C 0.658169320 -0.089397520 0.918736370 C19 C 0.639656300 -0.017416870 0.974307200 C20 C 0.647462410 -0.108280990 0.812621450 C21 C 0.656937990 -0.204552170 0.648350130 C22 C 0.624858830 -0.145551510 0.594489930 C23 C 0.485235140 -0.041502140 1.368903530 C24 C 0.517317270 -0.100490230 1.422771190 C25 C 0.735021890 0.404777400 1.142645240 C26 C 0.702939940 0.463776450 1.088792680 N1 N 0.671044050 0.412664660 1.053894920 N2 N 0.727772680 0.308337490 1.149139090 N3 N 0.608463400 -0.075660820 0.657772940 N4 N 0.665187800 -0.180000870 0.753020450 N5 N 0.496568620 0.007742280 1.278418750 N6 N 0.553297040 -0.096585390 1.373657510 O1 O 0.614830610 -0.159668550 0.503255430 O2 O 0.673639850 -0.267811510 0.601981110 O3 O 0.452488520 -0.038709350 1.403642620 O4 O 0.511300470 -0.146832540 1.502396120 O5 O 0.764417640 0.440645890 1.176735630 O6 O 0.705605220 0.548800590 1.078026330 H1 H 0.570528110 0.154483460 0.960575160 H2 H 0.609348480 0.312521620 0.986653940 H3 H 0.713286900 0.121372030 1.161167050 H4 H 0.518992580 0.102846980 1.102952640 H5 H 0.670267450 -0.028945510 1.128034470 H6 H 0.576940370 0.059655090 0.781545020 H7 H 0.622934060 -0.088303490 1.277458220 H8 H 0.680873160 -0.131511580 0.956054500 H9 H 0.475118980 0.046289950 1.243799330 H10 H 0.574144260 -0.135810450 1.410053460 H11 H 0.686387250 -0.219495690 0.787453030 H12 H 0.587367100 -0.037372920 0.621198430 H13 H 0.650143660 0.452499590 1.018585790 H14 H 0.749169650 0.270388630 1.184828410 #END data_TH5_00705 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 32.1249 _cell_length_b 36.2491 _cell_length_c 10.3787 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.386283110 0.518826510 0.741385910 C2 C 0.265998250 0.542391150 0.904720320 C3 C 0.426420870 0.573249820 0.634973690 C4 C 0.444526250 0.608170410 0.649526160 C5 C 0.340848130 0.543554480 0.909546030 C6 C 0.443389880 0.625973960 0.769375770 C7 C 0.267134190 0.524586590 0.784874040 C8 C 0.424145890 0.608876080 0.874796850 C9 C 0.407926490 0.496857780 0.847767830 C10 C 0.305445090 0.516254030 0.727262490 C11 C 0.384179460 0.551775730 0.963193930 C12 C 0.406351720 0.574409310 0.859587750 C13 C 0.445715760 0.446429890 0.942713570 C14 C 0.407490890 0.556573260 0.739522140 C15 C 0.427229880 0.462955290 0.834905690 C16 C 0.341986230 0.525718540 0.789481650 C17 C 0.303171890 0.551881870 0.967087300 C18 C 0.424952340 0.498578170 1.074731170 C19 C 0.406786860 0.514692740 0.967835710 C20 C 0.444577050 0.464231910 1.062564990 C21 C 0.483479750 0.413087960 1.166037390 C22 C 0.484725840 0.393586010 1.034746240 C23 C 0.190033200 0.522546770 0.774304020 C24 C 0.188788750 0.542054310 0.905587270 C25 C 0.481500930 0.679997240 0.682208880 C26 C 0.482742800 0.660495340 0.550915620 N1 N 0.463990110 0.626201640 0.547297680 N2 N 0.461788300 0.660689980 0.779461500 N3 N 0.465570200 0.412298220 0.935041110 N4 N 0.463362890 0.446782830 1.167212470 N5 N 0.229397200 0.515657690 0.726305970 N6 N 0.227196680 0.550144530 0.958469250 O1 O 0.501329590 0.363992320 1.020422060 O2 O 0.499051700 0.399744640 1.261087300 O3 O 0.158693320 0.513925180 0.717621330 O4 O 0.156412220 0.549689070 0.958272780 O5 O 0.496732170 0.710081740 0.698538000 O6 O 0.499004950 0.674333710 0.457856070 H1 H 0.387165740 0.504982480 0.648195070 H2 H 0.427472180 0.559704890 0.541783780 H3 H 0.423436130 0.622895910 0.967157220 H4 H 0.305979560 0.502467140 0.634464100 H5 H 0.383293480 0.565619450 1.056385030 H6 H 0.428285340 0.448942330 0.742564040 H7 H 0.301947560 0.565657860 1.059842950 H8 H 0.424244200 0.512126490 1.167946310 H9 H 0.229722240 0.502791260 0.639732130 H10 H 0.225881550 0.562995340 1.044981520 H11 H 0.462792900 0.459304700 1.254388680 H12 H 0.466640220 0.399107170 0.849122990 H13 H 0.465050630 0.613689500 0.460148410 H14 H 0.461212160 0.673889340 0.865409480 #END data_TH5_00706 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 12.2893 _cell_length_b 43.2914 _cell_length_c 23.4646 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.512236220 0.336372070 0.598694760 C2 C 0.607170360 0.247262530 0.534174470 C3 C 0.335743240 0.339178960 0.659789180 C4 C 0.279939780 0.329441070 0.708668190 C5 C 0.591837280 0.284912400 0.609136900 C6 C 0.329455470 0.308822040 0.746739100 C7 C 0.557658780 0.267881570 0.496103010 C8 C 0.434824720 0.297918620 0.735969910 C9 C 0.617815250 0.348989410 0.624080580 C10 C 0.525119150 0.297195710 0.514828160 C11 C 0.603876260 0.298211790 0.669152660 C12 C 0.489316920 0.307646640 0.687625180 C13 C 0.762333560 0.385474220 0.639866760 C14 C 0.439712550 0.328303460 0.649486080 C15 C 0.664699540 0.377388050 0.612870010 C16 C 0.542233780 0.305568490 0.570997090 C17 C 0.624198570 0.255935320 0.591012240 C18 C 0.763789110 0.336127890 0.689046000 C19 C 0.667423200 0.328332710 0.662218830 C20 C 0.811853690 0.364854580 0.677934510 C21 C 0.963128500 0.401498160 0.695993020 C22 C 0.908883330 0.424085640 0.654289850 C23 C 0.571168640 0.230040200 0.417047790 C24 C 0.625398290 0.207451460 0.458755430 C25 C 0.167069670 0.309022440 0.809515550 C26 C 0.112823920 0.331607910 0.767807890 N1 N 0.175024470 0.339690990 0.721066340 N2 N 0.270941640 0.299748720 0.794814470 N3 N 0.812993590 0.413798950 0.630082580 N4 N 0.908923620 0.373855030 0.703823890 N5 N 0.542320960 0.258283950 0.439955490 N6 N 0.638240110 0.218343160 0.513703560 O1 O 0.947778870 0.449031290 0.643622980 O2 O 1.047205430 0.407628200 0.720076940 O3 O 0.555145080 0.223419730 0.367779670 O4 O 0.654542680 0.182010360 0.444237000 O5 O 0.121627730 0.300096310 0.852052260 O6 O 0.022183490 0.341496110 0.775593340 H1 H 0.473735840 0.352404520 0.569090730 H2 H 0.296678630 0.355146380 0.630591470 H3 H 0.472417800 0.281962140 0.765712740 H4 H 0.486859020 0.312983230 0.485011820 H5 H 0.642378090 0.282177750 0.698753240 H6 H 0.627030590 0.393517980 0.583473870 H7 H 0.662601510 0.239800750 0.620137880 H8 H 0.802788950 0.320333800 0.718586460 H9 H 0.506673110 0.272924990 0.411966290 H10 H 0.674092730 0.203204010 0.540701450 H11 H 0.945638830 0.359207500 0.731420460 H12 H 0.778195220 0.428930050 0.602693680 H13 H 0.138201930 0.354584610 0.693961740 H14 H 0.305636390 0.284865880 0.822698080 #END data_TH5_00707 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 27.6688 _cell_length_b 18.3549 _cell_length_c 12.3257 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.553650800 0.516869140 0.855503610 C2 C 0.648036750 0.657209660 1.038351400 C3 C 0.501143030 0.576509990 0.704477120 C4 C 0.499750000 0.616339680 0.607542740 C5 C 0.627308700 0.588864290 0.878469940 C6 C 0.542875110 0.638751070 0.558052210 C7 C 0.604913000 0.634796780 1.087843800 C8 C 0.587438150 0.621358190 0.605445960 C9 C 0.586479290 0.453152140 0.824734110 C10 C 0.572855540 0.589107590 1.032020760 C11 C 0.633463460 0.558346600 0.763911960 C12 C 0.588483940 0.582032210 0.701125430 C13 C 0.611334430 0.328071160 0.808033450 C14 C 0.545280900 0.559579050 0.750704220 C15 C 0.577235930 0.379935100 0.841200600 C16 C 0.584106410 0.566412220 0.928050570 C17 C 0.659150670 0.633956620 0.932983030 C18 C 0.663532790 0.424779940 0.742179800 C19 C 0.629683350 0.475603760 0.775157610 C20 C 0.654460970 0.350482080 0.758549980 C21 C 0.682096550 0.222601890 0.739008150 C22 C 0.634854050 0.198051840 0.793218740 C23 C 0.624265970 0.704184100 1.254972910 C24 C 0.671504930 0.728742360 1.200751480 C25 C 0.497960630 0.698326540 0.408185580 C26 C 0.450718630 0.673780670 0.462405330 N1 N 0.456244490 0.634854780 0.557568020 N2 N 0.539783420 0.678269970 0.461698760 N3 N 0.603814000 0.253610330 0.822704380 N4 N 0.687357440 0.297023990 0.726851190 N5 N 0.595324190 0.659248820 1.192754130 N6 N 0.678862590 0.702660360 1.096884660 O1 O 0.625737490 0.134579260 0.808710460 O2 O 0.712334050 0.179581750 0.709319360 O3 O 0.613431820 0.723039280 1.345598870 O4 O 0.700023950 0.768064820 1.246198570 O5 O 0.498244110 0.732727260 0.324709000 O6 O 0.411642860 0.687737740 0.424107140 H1 H 0.520118530 0.499442740 0.893988720 H2 H 0.467549940 0.559420360 0.742127430 H3 H 0.620611530 0.638969700 0.566476790 H4 H 0.539567760 0.572074510 1.071068490 H5 H 0.666996840 0.575775590 0.725434320 H6 H 0.543965480 0.362010650 0.879429640 H7 H 0.692630110 0.651619170 0.895408850 H8 H 0.697032040 0.441552790 0.703799000 H9 H 0.564321400 0.643513310 1.229553850 H10 H 0.710140380 0.719299340 1.062199740 H11 H 0.718664060 0.312378110 0.691002250 H12 H 0.572836980 0.236597850 0.858335100 H13 H 0.424800270 0.619056530 0.592366750 H14 H 0.570622940 0.694832690 0.425012470 #END data_TH5_00708 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.1421 _cell_length_b 11.3922 _cell_length_c 39.0428 _cell_angle_alpha 90.0 _cell_angle_beta 105.8617 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.013234150 0.040532350 0.311216010 C2 C 0.018029950 -0.003890700 0.421433030 C3 C -0.077080620 -0.062491570 0.263856130 C4 C -0.141861160 -0.075173640 0.248766940 C5 C -0.023075090 0.083574220 0.363664610 C6 C -0.184166950 -0.009109150 0.261828360 C7 C 0.060337090 -0.069951900 0.408372380 C8 C -0.161736560 0.069703530 0.289993270 C9 C 0.021868750 0.172842070 0.308052830 C10 C 0.060805220 -0.058948400 0.372699960 C11 C -0.065061480 0.162798740 0.335389500 C12 C -0.097727040 0.081672850 0.304731840 C13 C 0.067267890 0.351028090 0.293196970 C14 C -0.055344750 0.015490680 0.291646320 C15 C 0.065530210 0.228143270 0.294155740 C16 C 0.019307430 0.017391620 0.350580040 C17 C -0.023854260 0.073247970 0.398835780 C18 C -0.019119520 0.360341460 0.320295390 C19 C -0.020511910 0.239026810 0.321139060 C20 C 0.024965430 0.417093200 0.306260550 C21 C 0.069776430 0.603852280 0.291555270 C22 C 0.116118450 0.531480770 0.277245870 C23 C 0.104697220 -0.163181900 0.467310020 C24 C 0.058346830 -0.090821530 0.481616840 C25 C -0.275326520 -0.099498330 0.218247580 C26 C -0.228982120 -0.171876290 0.203941210 N1 N -0.166251500 -0.152522940 0.220720580 N2 N -0.248203830 -0.024549090 0.246022570 N3 N 0.110320110 0.411141100 0.279474360 N4 N 0.028375350 0.539119060 0.304781770 N5 N 0.101156760 -0.145594410 0.431794030 N6 N 0.019206130 -0.017617580 0.457095070 O1 O 0.154761300 0.577149520 0.264957070 O2 O 0.069804010 0.709813370 0.291181950 O3 O 0.141493420 -0.230507480 0.485944940 O4 O 0.056521850 -0.097872280 0.512169890 O5 O -0.331439800 -0.107997320 0.205961360 O6 O -0.246484290 -0.240684930 0.179738230 H1 H 0.046131080 -0.010837410 0.301060700 H2 H -0.044729480 -0.114047230 0.253547030 H3 H -0.194884200 0.120424590 0.299907040 H4 H 0.093743460 -0.110492970 0.362855440 H5 H -0.097956260 0.214165260 0.345547450 H6 H 0.098486180 0.177821600 0.283974650 H7 H -0.056413570 0.123987930 0.409212940 H8 H -0.051656560 0.412302950 0.330340120 H9 H 0.131981960 -0.193873950 0.422745190 H10 H -0.011075270 0.029507020 0.466908330 H11 H -0.001873490 0.588007800 0.314115270 H12 H 0.141172390 0.364613850 0.269944660 H13 H -0.136274630 -0.200844650 0.211007820 H14 H -0.279328070 0.022552980 0.255170840 #END data_TH5_00709 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 33.3259 _cell_length_b 10.9351 _cell_length_c 21.8136 _cell_angle_alpha 90.0 _cell_angle_beta 29.274 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.148077760 0.825345360 0.993570370 C2 C 0.116425730 1.008068280 1.208964840 C3 C 0.021938570 0.815709300 1.088638530 C4 C -0.036901100 0.879871950 1.132997930 C5 C 0.136379010 1.008181780 1.073114380 C6 C -0.036901720 1.008065380 1.132998760 C7 C 0.116429170 0.879876120 1.208961150 C8 C 0.021935580 1.072229970 1.088643950 C9 C 0.228067540 0.879758000 0.862563700 C10 C 0.126489640 0.815708980 1.140461890 C11 C 0.148076760 1.062595280 0.993572570 C12 C 0.079784360 1.008183080 1.045034910 C13 C 0.364725570 0.879872980 0.638761390 C14 C 0.079786000 0.879757920 1.045031720 C15 C 0.295816580 0.815710900 0.751611020 C16 C 0.136380500 0.879757890 1.073112930 C17 C 0.126484530 1.072233310 1.140467210 C18 C 0.295820130 1.072228570 0.751612250 C19 C 0.228068590 1.008183440 0.862564310 C20 C 0.364727840 1.008065770 0.638762210 C21 C 0.505586090 1.014183940 0.408073650 C22 C 0.505584720 0.873754200 0.408073360 C23 C 0.095880090 0.873759380 1.348971220 C24 C 0.095868720 1.014190850 1.348984660 C25 C -0.157195700 1.014182200 1.223707800 C26 C -0.157198960 0.873751090 1.223716130 N1 N -0.096564550 0.819803660 1.177984550 N2 N -0.096567070 1.068131510 1.177988590 N3 N 0.434592690 0.819804690 0.524339090 N4 N 0.434598080 1.068133630 0.524341570 N5 N 0.106228610 0.819810980 1.278416860 N6 N 0.106229190 1.068135990 1.278415180 O1 O 0.563749130 0.815257880 0.312817230 O2 O 0.563745660 1.072680330 0.312815650 O3 O 0.087410040 0.815261680 1.406764910 O4 O 0.087379080 1.072690440 1.406801740 O5 O -0.206879780 1.072680730 1.261192460 O6 O -0.206890970 0.815251140 1.261219700 H1 H 0.148079160 0.725665800 0.993570050 H2 H 0.021403620 0.716474060 1.089039010 H3 H 0.021396370 1.171465190 1.089052340 H4 H 0.126397530 0.716473760 1.141088460 H5 H 0.148075100 1.162274850 0.993578170 H6 H 0.296443970 0.716475490 0.750580080 H7 H 0.126393610 1.171468640 1.141091640 H8 H 0.296451290 1.171463960 0.750583160 H9 H 0.106102830 0.727238770 1.279308460 H10 H 0.106092170 1.160708230 1.279319170 H11 H 0.435504160 1.160706040 0.522857670 H12 H 0.435499120 0.727232370 0.522856450 H13 H -0.097345310 0.727231250 1.178584850 H14 H -0.097343690 1.160703910 1.178577110 #END data_TH5_00710 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.5749 _cell_length_b 21.8849 _cell_length_c 16.9522 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.090505940 0.326850390 0.055688640 C2 C 0.083573220 0.415722720 -0.170737940 C3 C -0.025268680 0.295067650 0.119070560 C4 C -0.085388310 0.260633950 0.112987770 C5 C 0.077656820 0.326699110 -0.087798200 C6 C -0.096810780 0.224003490 0.046446260 C7 C 0.094998040 0.452353030 -0.104197850 C8 C -0.048126680 0.221769910 -0.014082950 C9 C 0.145362190 0.277911990 0.044414560 C10 C 0.097736670 0.425816400 -0.029040000 C11 C 0.069366480 0.259058380 -0.067461590 C12 C 0.011067140 0.255901990 -0.007604360 C13 C 0.247356590 0.220845610 0.073335450 C14 C 0.022510860 0.292597700 0.059058190 C15 C 0.201637890 0.267937330 0.092027880 C16 C 0.089100640 0.363395690 -0.021137490 C17 C 0.074876060 0.352515720 -0.162193120 C18 C 0.178786380 0.194642840 -0.041127660 C19 C 0.133920790 0.241216490 -0.022248930 C20 C 0.235937280 0.184217800 0.006791310 C21 C 0.340530400 0.123677130 0.033492690 C22 C 0.353041080 0.163802750 0.106387350 C23 C 0.101646470 0.545829920 -0.186578540 C24 C 0.089124570 0.505703090 -0.259470940 C25 C -0.208574950 0.189355980 0.098910700 C26 C -0.196064460 0.229487100 0.171801470 N1 N -0.135199440 0.261477990 0.171766080 N2 N -0.157327230 0.190520630 0.042865820 N3 N 0.304858580 0.208849360 0.119333350 N4 N 0.282738920 0.137897320 -0.009574530 N5 N 0.103370430 0.515015220 -0.115455060 N6 N 0.081245080 0.444056880 -0.244352720 O1 O 0.401668020 0.156242050 0.149086870 O2 O 0.378727760 0.082680780 0.015471120 O3 O 0.109391160 0.600420040 -0.191542710 O4 O 0.086428490 0.526863250 -0.325162510 O5 O -0.259719130 0.159067570 0.091511020 O6 O -0.236788850 0.232638300 0.225126110 H1 H 0.099388780 0.355334240 0.107428220 H2 H -0.016922060 0.323274980 0.170830360 H3 H -0.057466650 0.193267910 -0.065345050 H4 H 0.106605620 0.454582680 0.022087430 H5 H 0.060484430 0.230578440 -0.119204940 H6 H 0.210947310 0.296028760 0.143673820 H7 H 0.066062260 0.324569490 -0.214085650 H8 H 0.170416580 0.166026990 -0.092507510 H9 H 0.111662890 0.542055740 -0.067953590 H10 H 0.073031680 0.418193380 -0.292952180 H11 H 0.275167080 0.111067080 -0.057434040 H12 H 0.313783670 0.234924520 0.167575810 H13 H -0.127670830 0.287725550 0.220170060 H14 H -0.166292810 0.163858460 -0.004828870 #END data_TH5_00711 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 13.0753 _cell_length_b 14.8255 _cell_length_c 23.5438 _cell_angle_alpha 90.0 _cell_angle_beta 38.4433 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.698794170 0.264294530 0.544851730 C2 C 0.778077610 -0.008443220 0.566872470 C3 C 0.955424900 0.368305550 0.424313190 C4 C 1.108936460 0.383703290 0.332271220 C5 C 0.784899140 0.107966500 0.492775210 C6 C 1.172060620 0.321891010 0.265380200 C7 C 0.714948520 0.053367010 0.633765060 C8 C 1.081741780 0.244615220 0.290461490 C9 C 0.588001800 0.252422880 0.541119160 C10 C 0.686764900 0.143032290 0.629914500 C11 C 0.815618580 0.149896460 0.421056080 C12 C 0.930339060 0.229938320 0.381459410 C13 C 0.352995440 0.276892700 0.583200640 C14 C 0.867099330 0.291863290 0.448471120 C15 C 0.439931400 0.295465160 0.595429440 C16 C 0.721659690 0.169889180 0.559787360 C17 C 0.813088630 0.019343690 0.496057480 C18 C 0.566232910 0.171770290 0.461586430 C19 C 0.651236350 0.190496300 0.474109550 C20 C 0.416112470 0.215076110 0.516314490 C21 C 0.176840430 0.237413460 0.556552850 C22 C 0.107695560 0.305128450 0.629825970 C23 C 0.704927880 -0.063738520 0.713285690 C24 C 0.774098580 -0.131448210 0.640001740 C25 C 1.424317760 0.413651220 0.142476500 C26 C 1.355173280 0.481360490 0.215754050 N1 N 1.202980600 0.459644730 0.304237200 N2 N 1.325262730 0.339905580 0.174660130 N3 N 0.203241320 0.318397560 0.636087270 N4 N 0.325505780 0.198646790 0.506520970 N5 N 0.681911070 0.022783530 0.702961220 N6 N 0.804186690 -0.096953020 0.573386140 O1 O -0.021155260 0.343774180 0.678284240 O2 O 0.105609550 0.219657440 0.543955830 O3 O 0.673201200 -0.085108380 0.775336110 O4 O 0.800019050 -0.209225860 0.640990780 O5 O 1.556058580 0.424539850 0.062523980 O6 O 1.429314840 0.548655590 0.196852880 H1 H 0.649708320 0.312356150 0.596865980 H2 H 0.907670610 0.416579210 0.475558990 H3 H 1.131722130 0.197188500 0.238145860 H4 H 0.637870040 0.190344550 0.682036260 H5 H 0.864702920 0.101829450 0.369045540 H6 H 0.389989670 0.343430920 0.647400730 H7 H 0.861919530 -0.029042260 0.444618580 H8 H 0.614009400 0.124029230 0.410004070 H9 H 0.636271430 0.066647340 0.751759030 H10 H 0.849734720 -0.142357670 0.525568370 H11 H 0.369530310 0.154172830 0.458496570 H12 H 0.156098440 0.363194830 0.684671950 H13 H 1.159010650 0.504883400 0.351772990 H14 H 1.372453730 0.295877230 0.125585760 #END data_TH5_00712 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 20.8226 _cell_length_b 10.6193 _cell_length_c 14.5221 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.348532850 0.833127150 0.428976510 C2 C 0.306763310 0.795159780 0.139962190 C3 C 0.426140280 1.013139640 0.478086400 C4 C 0.438920800 1.142659870 0.480123700 C5 C 0.293761800 0.895686050 0.287219810 C6 C 0.395191130 1.227736320 0.441186480 C7 C 0.350490880 0.710080770 0.178898910 C8 C 0.338636330 1.183381350 0.400168840 C9 C 0.282135690 0.827092110 0.473660260 C10 C 0.365844060 0.718147120 0.272657890 C11 C 0.267601460 0.990578640 0.356913630 C12 C 0.326400160 1.055398490 0.398454650 C13 C 0.200372130 0.755147750 0.578181140 C14 C 0.370208290 0.970168450 0.437463930 C15 C 0.263468450 0.748883860 0.544949570 C16 C 0.337569590 0.810455330 0.326226660 C17 C 0.278340080 0.888396180 0.194742150 C18 C 0.175961680 0.919113060 0.467029570 C19 C 0.238325890 0.912318990 0.434650650 C20 C 0.156640990 0.840217220 0.539240300 C21 C 0.070317720 0.770051510 0.645161110 C22 C 0.118222670 0.676858350 0.687816890 C23 C 0.365928340 0.602460060 0.028934620 C24 C 0.318030330 0.695669370 -0.013721580 C25 C 0.463981320 1.409515530 0.483312360 C26 C 0.511887950 1.316316530 0.525960040 N1 N 0.494565100 1.190944410 0.520187890 N2 N 0.409855650 1.355749340 0.444759950 N3 N 0.179080960 0.678464720 0.649883600 N4 N 0.094366500 0.843253910 0.574446760 N5 N 0.377607550 0.618859250 0.121836290 N6 N 0.292897210 0.783661310 0.046412390 O1 O 0.103393720 0.607385140 0.750087150 O2 O 0.015582360 0.778233910 0.671905270 O3 O 0.391387280 0.520861580 -0.015983360 O4 O 0.303590150 0.691736150 -0.094179700 O5 O 0.473299890 1.521719110 0.483685160 O6 O 0.561122460 1.350871570 0.561855860 H1 H 0.382535290 0.766971660 0.459251340 H2 H 0.460307100 0.948075370 0.508427060 H3 H 0.305102370 1.250033760 0.370222390 H4 H 0.399755550 0.651826280 0.302119980 H5 H 0.233599230 1.056729020 0.326632370 H6 H 0.296944960 0.682699090 0.575575400 H7 H 0.244547500 0.953790420 0.163922720 H8 H 0.141732540 0.984633410 0.437365280 H9 H 0.409268370 0.556752330 0.148980260 H10 H 0.261407180 0.844438440 0.017320390 H11 H 0.062245840 0.904212340 0.547022430 H12 H 0.210117700 0.616549190 0.678692340 H13 H 0.526604050 1.130649530 0.548576170 H14 H 0.378734440 1.418329480 0.416922580 #END data_TH5_00713 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 40.0034 _cell_length_b 7.6817 _cell_length_c 20.4243 _cell_angle_alpha 90.0 _cell_angle_beta 118.9664 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.361284290 0.411658730 0.596199700 C2 C 0.297895180 0.716183300 0.675767550 C3 C 0.362366500 0.520119290 0.476511800 C4 C 0.371860580 0.653205820 0.441509850 C5 C 0.352992570 0.662723450 0.660562010 C6 C 0.388656060 0.807226250 0.480392090 C7 C 0.281100150 0.562161510 0.636888120 C8 C 0.395973920 0.828323250 0.554315900 C9 C 0.399387410 0.380654130 0.667015900 C10 C 0.300467290 0.458042820 0.609740470 C11 C 0.392367650 0.696707190 0.668160100 C12 C 0.386511790 0.696319780 0.588436690 C13 C 0.452312980 0.216137880 0.759844280 C14 C 0.369686670 0.542019520 0.549484670 C15 C 0.417227410 0.222075100 0.693592150 C16 C 0.336166850 0.508425340 0.621610700 C17 C 0.334075990 0.766252720 0.687543250 C18 C 0.450833970 0.530269430 0.771401620 C19 C 0.416212790 0.534952010 0.705970330 C20 C 0.469107340 0.370155410 0.798729580 C21 C 0.524449160 0.207788880 0.896228710 C22 C 0.506050970 0.039068590 0.853632950 C23 C 0.223524150 0.610038590 0.650756630 C24 C 0.241921160 0.778774120 0.693342120 C25 C 0.391672300 0.929064110 0.370905960 C26 C 0.373270660 0.760346040 0.328310030 N1 N 0.365090570 0.637819200 0.368066300 N2 N 0.397625050 0.936179040 0.443385560 N3 N 0.471494750 0.059786990 0.789065340 N4 N 0.504027190 0.358141860 0.864393480 N5 N 0.245068410 0.517396730 0.626462260 N6 N 0.277604000 0.815749240 0.701782590 O1 O 0.520907310 -0.101293200 0.875384670 O2 O 0.554636260 0.207992560 0.953459780 O3 O 0.192419870 0.562543130 0.639517960 O4 O 0.226142050 0.871867700 0.717574480 O5 O 0.400242320 1.046640000 0.342668360 O6 O 0.366506010 0.737363820 0.264581570 H1 H 0.348224120 0.291896240 0.565967120 H2 H 0.349376100 0.401400080 0.445916530 H3 H 0.408984610 0.948064440 0.583916630 H4 H 0.287211680 0.339062610 0.579711360 H5 H 0.405425470 0.816471370 0.698393880 H6 H 0.404470290 0.102090480 0.663917830 H7 H 0.346824120 0.885726090 0.717713550 H8 H 0.464077870 0.648737970 0.801930810 H9 H 0.232576400 0.406522540 0.598489830 H10 H 0.289367640 0.927331170 0.729957520 H11 H 0.516506660 0.468272510 0.893087130 H12 H 0.459716240 -0.052526880 0.761602950 H13 H 0.352970990 0.527343230 0.339268470 H14 H 0.409766650 1.048141370 0.470745950 #END data_TH5_00714 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.8856 _cell_length_b 31.2243 _cell_length_c 12.6208 _cell_angle_alpha 90.0 _cell_angle_beta 69.9461 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.941222700 0.603804130 0.134145030 C2 C 1.412476370 0.534268820 0.134495890 C3 C 0.777621130 0.651031650 0.309399590 C4 C 0.787864640 0.685340460 0.378519090 C5 C 1.260633240 0.598777400 0.113067370 C6 C 0.949444640 0.708281540 0.354937580 C7 C 1.250900320 0.511327300 0.158073300 C8 C 1.100951180 0.696936990 0.262214260 C9 C 1.002857600 0.624781810 0.017656160 C10 C 1.093385010 0.532361210 0.159083850 C11 C 1.240263040 0.646261070 0.090502070 C12 C 1.089668990 0.663031320 0.194436090 C13 C 0.991152720 0.643996520 -0.164279450 C14 C 0.927795780 0.640049330 0.218058920 C15 C 0.916253460 0.622836570 -0.060746910 C16 C 1.098763870 0.575794710 0.136690070 C17 C 1.416714700 0.578269030 0.111900830 C18 C 1.239588700 0.668738380 -0.107940740 C19 C 1.164733510 0.647763140 -0.005970360 C20 C 1.152738510 0.666935080 -0.187864910 C21 C 1.148224950 0.687818580 -0.376495640 C22 C 0.971218040 0.662689080 -0.350660390 C23 C 1.399865190 0.443757140 0.181240230 C24 C 1.576864180 0.468889780 0.155421990 C25 C 0.812784370 0.756032100 0.519252920 C26 C 0.635783930 0.730898790 0.545090670 N1 N 0.640542640 0.697733220 0.471624610 N2 N 0.953545160 0.742172840 0.425945850 N3 N 0.909378680 0.643061330 -0.246233920 N4 N 1.222398570 0.687495410 -0.291924020 N5 N 1.252899140 0.467606870 0.180066580 N6 N 1.565896940 0.512046790 0.134384210 O1 O 0.892441390 0.660391010 -0.417325840 O2 O 1.216896800 0.706462300 -0.464676040 O3 O 1.390833050 0.405838390 0.201082520 O4 O 1.715289160 0.451910910 0.153768090 O5 O 0.826919080 0.785758870 0.576821210 O6 O 0.502458340 0.739683250 0.624192150 H1 H 0.815585280 0.585964830 0.152480030 H2 H 0.651894740 0.633482080 0.328390670 H3 H 1.225386780 0.714903840 0.244700530 H4 H 0.969005710 0.514305050 0.177437920 H5 H 1.365907590 0.664097420 0.072167170 H6 H 0.791113660 0.605167930 -0.043326650 H7 H 1.542495360 0.595730760 0.093742870 H8 H 1.364620900 0.686583140 -0.127036390 H9 H 1.137226750 0.450612880 0.197229260 H10 H 1.683580340 0.528187640 0.117503160 H11 H 1.339001990 0.704189130 -0.310159710 H12 H 0.792620790 0.626621140 -0.230411110 H13 H 0.522940390 0.681462700 0.489727370 H14 H 1.069299390 0.759038750 0.409984240 #END data_TH5_00715 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.4446 _cell_length_b 18.8422 _cell_length_c 12.0496 _cell_angle_alpha 91.5131 _cell_angle_beta 132.5912 _cell_angle_gamma 61.9203 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.002414240 0.167660790 0.369193190 C2 C 0.299775690 -0.008812120 0.312923780 C3 C -0.033660320 0.316342490 0.363497150 C4 C -0.092183780 0.398241520 0.273737850 C5 C 0.042102730 0.123616880 0.202035280 C6 C -0.170089750 0.421695420 0.111082310 C7 C 0.377680230 -0.032268230 0.475577410 C8 C -0.189548820 0.363273740 0.038018380 C9 C -0.158741110 0.173652050 0.245031700 C10 C 0.286784830 0.022756750 0.501154030 C11 C -0.141765970 0.211066170 0.068164430 C12 C -0.131417340 0.282573110 0.127493340 C13 C -0.377607750 0.166881480 0.150728870 C14 C -0.053373710 0.259077670 0.290441540 C15 C -0.228290750 0.158569080 0.279616470 C16 C 0.120149110 0.100119720 0.364983370 C17 C 0.130889720 0.069693360 0.175668730 C18 C -0.384173600 0.205490980 -0.045856830 C19 C -0.236785270 0.197145090 0.082083000 C20 C -0.455507660 0.190329040 -0.011923420 C21 C -0.684764050 0.184457920 -0.116744360 C22 C -0.599424510 0.158768920 0.061435760 C23 C 0.646919050 -0.169882580 0.597486760 C24 C 0.561582010 -0.144182690 0.419305960 C25 C -0.213693550 0.566227890 0.086272530 C26 C -0.128338090 0.540531600 0.264460890 N1 N -0.075468770 0.458386170 0.341495470 N2 N -0.226380380 0.503819280 0.026411110 N3 N -0.452968500 0.152422330 0.178805050 N4 N -0.603868460 0.197840460 -0.136275430 N5 N 0.545889230 -0.110955150 0.608410510 N6 N 0.394973010 -0.065521930 0.293327030 O1 O -0.657002070 0.145177860 0.095581320 O2 O -0.813454820 0.192284160 -0.231048630 O3 O 0.792096560 -0.236954450 0.718839250 O4 O 0.635669480 -0.189837060 0.392214010 O5 O -0.265675280 0.636137760 0.005025000 O6 O -0.109191090 0.589028750 0.331675650 H1 H 0.062994220 0.149421280 0.495670580 H2 H 0.026463800 0.298828440 0.489331300 H3 H -0.250031580 0.382069830 -0.087969060 H4 H 0.348280660 0.003990650 0.627577430 H5 H -0.202334910 0.229299370 -0.058308220 H6 H -0.168994840 0.140386770 0.405093890 H7 H 0.071767410 0.087238630 0.050265600 H8 H -0.445482170 0.223609370 -0.172200350 H9 H 0.603848730 -0.128771920 0.726600210 H10 H 0.340420150 -0.049457230 0.176601820 H11 H -0.661577890 0.214732040 -0.254358450 H12 H -0.398157130 0.135438370 0.295640840 H13 H -0.019443680 0.442365470 0.458854410 H14 H -0.282890210 0.521677960 -0.091154920 #END data_TH5_00716 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 15.2034 _cell_length_b 12.3244 _cell_length_c 32.8963 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.505181280 0.141426580 0.839263030 C2 C 0.241212170 0.085077520 0.881672620 C3 C 0.590711510 0.304041950 0.870659900 C4 C 0.625058530 0.353135740 0.905647030 C5 C 0.398422560 0.075670150 0.889108220 C6 C 0.614730960 0.303173470 0.943630410 C7 C 0.251538750 0.135035830 0.843688930 C8 C 0.570043360 0.204067170 0.946666510 C9 C 0.546932060 0.028709290 0.841169330 C10 C 0.335983110 0.155324320 0.828408880 C11 C 0.486066670 0.048960210 0.909559440 C12 C 0.536347790 0.156175740 0.911982360 C13 C 0.625719270 -0.127677450 0.816914590 C14 C 0.546695600 0.206227260 0.873930210 C15 C 0.591157540 -0.023835820 0.810151240 C16 C 0.408768060 0.125721140 0.851056320 C17 C 0.315318470 0.055350970 0.904417320 C18 C 0.570484160 -0.123817790 0.886155100 C19 C 0.536583250 -0.021345640 0.879220880 C20 C 0.615386790 -0.177643370 0.854896770 C21 C 0.696122970 -0.341174020 0.831675040 C22 C 0.707438990 -0.286440060 0.790066740 C23 C 0.089971790 0.147049050 0.834242640 C24 C 0.078659150 0.092329990 0.875854530 C25 C 0.694999350 0.452281720 0.978102670 C26 C 0.706306610 0.507017670 0.936493710 N1 N 0.669958300 0.451684780 0.904048030 N2 N 0.649951320 0.354902660 0.977627120 N3 N 0.670846710 -0.184196310 0.786699050 N4 N 0.650828070 -0.280989410 0.860275840 N5 N 0.175995200 0.163231910 0.822107170 N6 N 0.155991120 0.066447400 0.895684940 O1 O 0.745690850 -0.330183380 0.762396840 O2 O 0.724960750 -0.430508080 0.838671550 O3 O 0.027767760 0.173806500 0.813754520 O4 O 0.007030660 0.073511660 0.890036700 O5 O 0.723614780 0.492049170 1.008922710 O6 O 0.744334670 0.592393220 0.932648330 H1 H 0.513209640 0.180274530 0.809727890 H2 H 0.599069330 0.343392670 0.841402410 H3 H 0.562408290 0.166069360 0.976215730 H4 H 0.343252680 0.194044250 0.798971750 H5 H 0.478031280 0.010111910 0.939094100 H6 H 0.599518740 0.014123580 0.780637000 H7 H 0.306599880 0.016716260 0.933786090 H8 H 0.562847110 -0.163217150 0.915445520 H9 H 0.182412140 0.199366070 0.794627970 H10 H 0.147494540 0.030435730 0.923065980 H11 H 0.643892780 -0.318105830 0.887543660 H12 H 0.678824580 -0.149153760 0.759108910 H13 H 0.677923940 0.488746350 0.876829920 H14 H 0.643010810 0.319800480 1.005266510 #END data_TH5_00717 loop_ _symmetry_equiv_pos_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 13.4021 _cell_length_b 11.4207 _cell_length_c 18.6338 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.553671440 0.574587650 0.253635410 C2 C 0.846873060 0.482041940 0.329085360 C3 C 0.402644960 0.520328360 0.334906890 C4 C 0.355089960 0.532669880 0.401448130 C5 C 0.700361740 0.603697230 0.329614040 C6 C 0.397800740 0.602993680 0.454909240 C7 C 0.804165020 0.411720600 0.275622940 C8 C 0.488112420 0.661046420 0.441885820 C9 C 0.566062970 0.702135680 0.230420840 C10 C 0.708891150 0.437830220 0.249106300 C11 C 0.632718300 0.704736530 0.352576650 C12 C 0.534549800 0.648380360 0.376062440 C13 C 0.556320560 0.869096550 0.152038590 C14 C 0.491760750 0.577931310 0.322504190 C15 C 0.539873260 0.749742550 0.164829090 C16 C 0.657575270 0.533247280 0.276056230 C17 C 0.794354990 0.578551060 0.356088380 C18 C 0.625348460 0.890460790 0.271802230 C19 C 0.608854430 0.772586450 0.283977460 C20 C 0.599037520 0.939419090 0.205497250 C21 C 0.590983880 1.114810010 0.127208840 C22 C 0.544192590 1.037773730 0.068646250 C23 C 0.953197180 0.283044150 0.272564420 C24 C 0.999979130 0.360073080 0.331135930 C25 C 0.258937500 0.559601920 0.538792570 C26 C 0.212153650 0.482557370 0.480229860 N1 N 0.265187820 0.476534930 0.416737420 N2 N 0.347924720 0.612759710 0.520299480 N3 N 0.531303660 0.921473700 0.086890640 N4 N 0.614056440 1.057697990 0.190447280 N5 N 0.859080260 0.316603410 0.250327120 N6 N 0.941815130 0.452831030 0.353886290 O1 O 0.520538220 1.076720160 0.010870110 O2 O 0.606295240 1.217939640 0.118226280 O3 O 0.996093600 0.199219220 0.247950140 O4 O 1.081845380 0.340414850 0.355325470 O5 O 0.220260370 0.572366690 0.596778090 O6 O 0.134504330 0.431123820 0.489427190 H1 H 0.520463270 0.519905240 0.212064830 H2 H 0.368951450 0.465684720 0.293884690 H3 H 0.520546170 0.715273680 0.483634400 H4 H 0.676504070 0.382830970 0.207719910 H5 H 0.665933330 0.759414030 0.394146810 H6 H 0.506760610 0.696073450 0.123085100 H7 H 0.828093210 0.632430470 0.397469830 H8 H 0.658372530 0.945665920 0.312823800 H9 H 0.829210770 0.265020430 0.211714470 H10 H 0.973623680 0.502806600 0.392491880 H11 H 0.644834480 1.109588000 0.228532900 H12 H 0.500398440 0.871795650 0.047764620 H13 H 0.233446640 0.425437220 0.378658330 H14 H 0.377862100 0.663238570 0.559429840 #END data_TH5_00718 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.8631 _cell_length_b 16.6567 _cell_length_c 14.9611 _cell_angle_alpha 90.0 _cell_angle_beta 112.4567 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.146111790 0.812432690 0.992117990 C2 C -0.129246990 0.664378350 0.900385410 C3 C 0.159242200 0.927494130 1.113932310 C4 C 0.161860480 0.949592490 1.205200190 C5 C 0.038574350 0.704729680 1.016160210 C6 C 0.155347630 0.890651760 1.269543230 C7 C -0.122733480 0.723316350 0.836040990 C8 C 0.146206460 0.809551530 1.242684560 C9 C 0.234743540 0.751154570 1.018580190 C10 C -0.034850420 0.773192370 0.862183040 C11 C 0.134057230 0.703349510 1.111197790 C12 C 0.143676610 0.788267310 1.152465700 C13 C 0.390861230 0.689146010 1.017171060 C14 C 0.150203380 0.847314450 1.088007130 C15 C 0.315398300 0.749888040 0.985708010 C16 C 0.045098760 0.763775570 0.951700590 C17 C -0.047883760 0.655250750 0.990941150 C18 C 0.302360990 0.631940730 1.114451340 C19 C 0.228217310 0.692105220 1.083036860 C20 C 0.384345090 0.630202020 1.081508480 C21 C 0.544967030 0.563532730 1.083075940 C22 C 0.552103040 0.628101710 1.012594330 C23 C -0.295406080 0.684469320 0.713681860 C24 C -0.302545910 0.619909030 0.784173140 C25 C 0.167026970 0.993321570 1.393343350 C26 C 0.174153140 1.057889380 1.322854880 N1 N 0.170863480 1.029529500 1.234934100 N2 N 0.158245370 0.915353920 1.359574920 N3 N 0.473734860 0.685090260 0.986274180 N4 N 0.461109670 0.570905090 1.110902620 N5 N -0.205487370 0.730275220 0.746728930 N6 N -0.218100910 0.616099820 0.871368990 O1 O 0.621525980 0.628628350 0.982611100 O2 O 0.608454810 0.510275080 1.111824720 O3 O -0.363853040 0.694154100 0.635057620 O4 O -0.376946610 0.575813570 0.764282140 O5 O 0.168979480 1.009981960 1.472546790 O6 O 0.182031940 1.128344370 1.343327900 H1 H 0.151174480 0.858262030 0.942084620 H2 H 0.164340900 0.973591230 1.064664350 H3 H 0.141216400 0.764396880 1.293031840 H4 H -0.030583080 0.818632740 0.811841350 H5 H 0.128987410 0.657517940 1.161225700 H6 H 0.321161220 0.795231980 0.935896970 H7 H -0.053697370 0.609437380 1.040215950 H8 H 0.298034390 0.586025700 1.164247670 H9 H -0.201892020 0.772566720 0.699496060 H10 H -0.223915540 0.573273130 0.917070660 H11 H 0.457442040 0.527931160 1.157356830 H12 H 0.479470660 0.727241600 0.939798540 H13 H 0.175627870 1.072771780 1.189240800 H14 H 0.153615870 0.873470330 1.406814990 #END data_TH5_00719 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 15.1549 _cell_length_b 8.5966 _cell_length_c 30.4227 _cell_angle_alpha 90.0 _cell_angle_beta 44.4738 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.401606240 0.499233040 0.700774260 C2 C 0.031642150 0.652487000 0.870754080 C3 C 0.420578370 0.341043850 0.621385340 C4 C 0.402216660 0.336404390 0.582320260 C5 C 0.219307880 0.672002370 0.760094770 C6 C 0.351447370 0.465516640 0.578499320 C7 C 0.082411720 0.523379360 0.874576030 C8 C 0.318983190 0.599401080 0.613740820 C9 C 0.481730360 0.645803120 0.677525360 C10 C 0.202473160 0.468533870 0.820692380 C11 C 0.307645360 0.738183580 0.693703660 C12 C 0.337412550 0.602990830 0.652180170 C13 C 0.655364000 0.802698490 0.640588790 C14 C 0.388275990 0.473646340 0.656007040 C15 C 0.593199710 0.659020990 0.661123150 C16 C 0.270168240 0.542659040 0.763923180 C17 C 0.100879430 0.726892250 0.813044690 C18 C 0.491603770 0.917382940 0.653483630 C19 C 0.430867380 0.775151020 0.673699590 C20 C 0.604591230 0.931813550 0.636771880 C21 C 0.781197490 1.099573540 0.598513460 C22 C 0.836814500 0.958134860 0.602696890 C23 C -0.108643800 0.497241890 0.988823650 C24 C -0.164265570 0.638667440 0.984635740 C25 C 0.363405730 0.330075530 0.502380190 C26 C 0.419012180 0.188633480 0.506569800 N1 N 0.433143410 0.205673440 0.546444140 N2 N 0.334794450 0.455779600 0.539043060 N3 N 0.767950890 0.822353600 0.623494660 N4 N 0.669593560 1.072470340 0.616103060 N5 N 0.010228270 0.452965350 0.932942150 N6 N -0.088114640 0.703072200 0.925539670 O1 O 0.933904470 0.965947450 0.588719540 O2 O 0.831963790 1.225212110 0.581040340 O3 O -0.165357130 0.430093240 1.037668540 O4 O -0.267324830 0.689332500 1.029989830 O5 O 0.346146810 0.330509640 0.469293220 O6 O 0.448069090 0.071221030 0.476978270 H1 H 0.441081290 0.398840150 0.703746950 H2 H 0.459947300 0.240467000 0.624002470 H3 H 0.279744450 0.698713450 0.610444460 H4 H 0.240907890 0.368497270 0.824160410 H5 H 0.268162330 0.838576350 0.690736010 H6 H 0.633303000 0.559793430 0.663907850 H7 H 0.060715180 0.826751170 0.810596630 H8 H 0.453098310 1.018054380 0.650359870 H9 H 0.045651190 0.359608020 0.936434840 H10 H -0.126019790 0.796174240 0.923510850 H11 H 0.634083440 1.166746260 0.613098950 H12 H 0.805761690 0.730157220 0.626010730 H13 H 0.469880280 0.111518330 0.548722270 H14 H 0.298221000 0.548101940 0.535796590 #END data_TH5_00720 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.1497 _cell_length_b 15.5087 _cell_length_c 13.3689 _cell_angle_alpha 49.6939 _cell_angle_beta 114.3268 _cell_angle_gamma 97.6792 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.080866180 0.377128080 0.749215020 C2 C 0.288559350 0.033566370 1.126431420 C3 C -0.147144750 0.418428750 0.692473340 C4 C -0.230145160 0.420823850 0.739054810 C5 C 0.196764830 0.221958310 1.011222380 C6 C -0.186557500 0.389364270 0.875423660 C7 C 0.244976400 0.065025920 0.990064260 C8 C -0.059924510 0.355473420 0.965355160 C9 C 0.167314020 0.452985540 0.764763560 C10 C 0.176852420 0.175779580 0.863652230 C11 C 0.161535730 0.318904000 1.001596130 C12 C 0.021353580 0.353350050 0.918535230 C13 C 0.283451860 0.605343980 0.692575840 C14 C -0.022312750 0.384868750 0.781918630 C15 C 0.203091930 0.544251730 0.660782510 C16 C 0.153100410 0.253474090 0.874608770 C17 C 0.264068340 0.112826730 1.136535440 C18 C 0.290323620 0.481293900 0.933664290 C19 C 0.210984610 0.421466880 0.901380850 C20 C 0.327046690 0.573880230 0.828947240 C21 C 0.448785990 0.729461400 0.760915310 C22 C 0.401033200 0.763925960 0.611528110 C23 C 0.337580550 -0.127685080 1.102435660 C24 C 0.385314990 -0.162151850 1.251823620 C25 C -0.398749310 0.424920350 0.837640820 C26 C -0.446498360 0.459374260 0.688258780 N1 N -0.356847570 0.453949740 0.653185660 N2 N -0.272413330 0.393006480 0.917351280 N3 N 0.322381130 0.697997040 0.591705670 N4 N 0.406834540 0.637043940 0.855879880 N5 N 0.271506410 -0.016567800 0.985133770 N6 N 0.355941700 -0.077505890 1.249294100 O1 O 0.430555770 0.843142240 0.518523330 O2 O 0.518074030 0.779977580 0.792356780 O3 O 0.356805600 -0.193515510 1.089292160 O4 O 0.444295650 -0.256701680 1.363140150 O5 O -0.467336660 0.425838090 0.881597430 O6 O -0.554868070 0.488985490 0.607765820 H1 H 0.046976370 0.401588230 0.643179870 H2 H -0.181842690 0.442950950 0.586709690 H3 H -0.027141090 0.331283920 1.070722180 H4 H 0.143533760 0.199263400 0.758620330 H5 H 0.195430460 0.294435730 1.107636370 H6 H 0.169879220 0.569309670 0.554883070 H7 H 0.298234540 0.087606720 1.242630290 H8 H 0.324606650 0.457637640 1.038898850 H9 H 0.240646010 0.004905300 0.887420750 H10 H 0.388018270 -0.101470810 1.348532550 H11 H 0.439080790 0.615336700 0.953876430 H12 H 0.291676620 0.721722500 0.492751970 H13 H -0.389702630 0.476889290 0.554433900 H14 H -0.242317070 0.370523390 1.015544310 #END data_TH5_00721 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 20.396 _cell_length_b 29.7024 _cell_length_c 12.9946 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.617663430 0.849383320 0.655798910 C2 C 0.512632280 0.897591750 0.390383620 C3 C 0.732677170 0.813844460 0.625293450 C4 C 0.796730310 0.819398560 0.588428110 C5 C 0.596389470 0.904369940 0.519778340 C6 C 0.816175690 0.860721920 0.546189260 C7 C 0.493185110 0.856269530 0.432623540 C8 C 0.771587780 0.896533830 0.540768690 C9 C 0.611859900 0.888433390 0.731876060 C10 C 0.525676460 0.838984230 0.519029120 C11 C 0.653650540 0.925861250 0.577625940 C12 C 0.708464180 0.890762230 0.577327670 C13 C 0.587848630 0.925218880 0.892425670 C14 C 0.688984070 0.849364440 0.619644780 C15 C 0.590233640 0.886005880 0.832592470 C16 C 0.576908300 0.862972500 0.562093310 C17 C 0.564591010 0.921674270 0.434504330 C18 C 0.629137110 0.968695970 0.748069680 C19 C 0.631338070 0.929831960 0.689560150 C20 C 0.607289430 0.966542750 0.850185590 C21 C 0.583456690 1.006392940 1.013700750 C22 C 0.562157890 0.961124670 1.059971790 C23 C 0.405929650 0.847353480 0.301236070 C24 C 0.427237470 0.892619000 0.254957400 C25 C 0.928142420 0.831763350 0.512006610 C26 C 0.906839070 0.786494040 0.558270190 N1 N 0.842694700 0.784694570 0.592269000 N2 N 0.880363020 0.864743090 0.510444870 N3 N 0.566454220 0.924643530 0.994320980 N4 N 0.604111660 1.004694390 0.912494070 N5 N 0.441259340 0.833460810 0.386239680 N6 N 0.478927210 0.913509280 0.304420780 O1 O 0.543058890 0.957909090 1.147596350 O2 O 0.582112940 1.040889150 1.062781900 O3 O 0.361402730 0.825633140 0.265437820 O4 O 0.400468180 0.908607910 0.180595790 O5 O 0.982860560 0.837845320 0.479425850 O6 O 0.943806610 0.754859010 0.564223730 H1 H 0.602541550 0.817251670 0.688641840 H2 H 0.718120870 0.781718170 0.657850300 H3 H 0.787136550 0.928383950 0.507925770 H4 H 0.510237800 0.806964340 0.551129100 H5 H 0.668768340 0.957992780 0.544777710 H6 H 0.575073670 0.854185810 0.866030240 H7 H 0.579257430 0.953632290 0.401212070 H8 H 0.644074890 1.000854450 0.716109730 H9 H 0.426659790 0.803576910 0.415889100 H10 H 0.492418500 0.943304310 0.273060140 H11 H 0.617994250 1.034779040 0.883057240 H12 H 0.552251420 0.895046280 1.025885820 H13 H 0.829363710 0.754652660 0.622549930 H14 H 0.895119310 0.894384370 0.479732620 #END data_TH5_00722 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 34.0689 _cell_length_b 13.1287 _cell_length_c 24.1411 _cell_angle_alpha 90.0 _cell_angle_beta 34.3305 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.177501060 0.422172110 0.826606380 C2 C 0.107953060 0.730170330 0.933800630 C3 C 0.225901140 0.376196510 0.672656750 C4 C 0.275722030 0.394954000 0.573452710 C5 C 0.197620470 0.603427940 0.820122880 C6 C 0.326610330 0.469992630 0.522279620 C7 C 0.057064680 0.655132580 0.984975920 C8 C 0.327729610 0.526354180 0.570257720 C9 C 0.223281360 0.401635320 0.823821570 C10 C 0.076782950 0.553631320 0.953292980 C11 C 0.271680250 0.561048350 0.731900480 C12 C 0.278362070 0.507351500 0.668180040 C13 C 0.264625510 0.312218460 0.856143920 C14 C 0.227382650 0.432175780 0.719445060 C15 C 0.218331970 0.319781360 0.865433330 C16 C 0.146640300 0.528254750 0.871389100 C17 C 0.178615100 0.703788610 0.850887930 C18 C 0.320155910 0.469940200 0.763044580 C19 C 0.274260240 0.476811410 0.772559120 C20 C 0.315510620 0.387260010 0.804977140 C21 C 0.360513310 0.298598420 0.835889200 C22 C 0.304769230 0.216395540 0.891943260 C23 C -0.037745460 0.782261140 1.104561410 C24 C 0.018001710 0.864464890 1.048494810 C25 C 0.378806210 0.435158130 0.369406900 C26 C 0.323056540 0.352961780 0.425467380 N1 N 0.276563470 0.340736170 0.522816440 N2 N 0.375140320 0.486097140 0.423687250 N3 N 0.261896370 0.231305620 0.896668070 N4 N 0.360466760 0.376674670 0.797553450 N5 N -0.012600820 0.684807310 1.067051180 N6 N 0.085976330 0.830163910 0.967923160 O1 O 0.299126810 0.144066770 0.929069040 O2 O 0.401319400 0.294744050 0.826301020 O3 O -0.099113240 0.801987840 1.176293580 O4 O 0.003078900 0.952679510 1.073508920 O5 O 0.422567200 0.453556010 0.283946650 O6 O 0.320366010 0.302886000 0.386715940 H1 H 0.137930560 0.363825620 0.866399450 H2 H 0.186731900 0.317934810 0.711597520 H3 H 0.367344170 0.584271590 0.529972400 H4 H 0.036976760 0.496128470 0.993430000 H5 H 0.311246730 0.619400370 0.692112940 H6 H 0.179131380 0.261278960 0.905191110 H7 H 0.217595310 0.762460100 0.811798790 H8 H 0.359735970 0.527619650 0.723586110 H9 H -0.049942260 0.631458080 1.104761230 H10 H 0.122132270 0.885190270 0.931716980 H11 H 0.397488630 0.430268870 0.760814640 H12 H 0.225420830 0.176526600 0.933838210 H13 H 0.240129110 0.286312030 0.558806720 H14 H 0.412207270 0.540039900 0.385766020 #END data_TH5_00723 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 10.1626 _cell_length_b 19.2952 _cell_length_c 7.2658 _cell_angle_alpha 78.5343 _cell_angle_beta 103.7402 _cell_angle_gamma 87.1806 _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 0.048496290 0.767652010 0.333757060 C2 C -0.140671860 0.573102390 0.421555530 C3 C -0.110825710 0.885771110 0.197674930 C4 C -0.213037180 0.931973370 0.221969810 C5 C -0.068229490 0.680898610 0.513663550 C6 C -0.265108960 0.915388860 0.385867870 C7 C -0.088596660 0.589684870 0.257662330 C8 C -0.215026840 0.852583870 0.525638900 C9 C 0.157226440 0.760430810 0.524180140 C10 C -0.025982600 0.652348180 0.221992640 C11 C -0.047874020 0.736957800 0.637085810 C12 C -0.114146080 0.807281020 0.500517680 C13 C 0.380693000 0.760089640 0.730792070 C14 C -0.061978250 0.823896220 0.336325310 C15 C 0.294050270 0.768556400 0.544651190 C16 C -0.016063000 0.697512080 0.349471700 C17 C -0.130187290 0.619164190 0.549960220 C18 C 0.189858540 0.735362700 0.872617260 C19 C 0.105062180 0.743813690 0.688375830 C20 C 0.328624370 0.743500310 0.894690830 C21 C 0.556525160 0.742380430 1.115328290 C22 C 0.613565010 0.760550810 0.935784410 C23 C -0.160804890 0.479338300 0.155071250 C24 C -0.217863320 0.461175770 0.334602700 C25 C -0.423283250 1.026005840 0.275633590 C26 C -0.366248070 1.044170630 0.096081790 N1 N -0.265855820 0.995004320 0.086619970 N2 N -0.366728110 0.962877660 0.404110250 N3 N 0.519365260 0.767696330 0.759550660 N4 N 0.418501080 0.735557560 1.077047470 N5 N -0.101258840 0.542334120 0.133850370 N6 N -0.202124640 0.510208470 0.451342100 O1 O 0.732457870 0.767981180 0.948871700 O2 O 0.627892670 0.734685410 1.277992530 O3 O -0.167863330 0.441009490 0.041167130 O4 O -0.272473510 0.407719900 0.370258460 O5 O -0.511355680 1.064431120 0.301654440 O6 O -0.406812220 1.097726120 -0.027498660 H1 H 0.088986630 0.780545730 0.206314900 H2 H -0.071208630 0.899107910 0.070276690 H3 H -0.256033720 0.840243070 0.651983640 H4 H 0.013991310 0.664689390 0.094693470 H5 H -0.088366640 0.724058980 0.764524670 H6 H 0.335386140 0.781396860 0.418725920 H7 H -0.170828030 0.605828960 0.676413080 H8 H 0.150580700 0.722518120 1.000443330 H9 H -0.064127520 0.553593980 0.014893410 H10 H -0.240213130 0.497522050 0.569084090 H11 H 0.382381100 0.723579100 1.196772800 H12 H 0.558449000 0.779668590 0.642562730 H13 H -0.229268840 1.007691650 -0.032509580 H14 H -0.405336290 0.951617520 0.521702740 #END data_TH5_00724 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 10.841 _cell_length_b 14.8283 _cell_length_c 21.8366 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.948531650 0.555164430 0.303829900 C2 C 1.026278460 0.342860800 0.432657910 C3 C 1.006711710 0.527187310 0.189761910 C4 C 0.991025010 0.474355990 0.137131430 C5 C 0.905264000 0.409934870 0.352344080 C6 C 0.911040700 0.400091670 0.138190870 C7 C 1.106260130 0.417125500 0.431600450 C8 C 0.846662580 0.378579450 0.191882280 C9 C 0.815533280 0.581118250 0.318994990 C10 C 1.085313520 0.488151950 0.390572500 C11 C 0.800503910 0.417721750 0.305791390 C12 C 0.862690160 0.431078250 0.243621160 C13 C 0.646257430 0.679237880 0.344148600 C14 C 0.942817170 0.505477910 0.242559430 C15 C 0.771609560 0.666898600 0.330934040 C16 C 0.985391800 0.484332900 0.351283540 C17 C 0.925261410 0.339542270 0.392689620 C18 C 0.611560310 0.518293840 0.333060920 C19 C 0.735404460 0.506719460 0.320058690 C20 C 0.566274320 0.604973590 0.345212390 C21 C 0.388045220 0.702637180 0.371182480 C22 C 0.475664170 0.783990110 0.370019310 C23 C 1.234727770 0.351471600 0.514346790 C24 C 1.147116310 0.270112470 0.515501350 C25 C 0.957017630 0.364520150 0.029572900 C26 C 1.044644940 0.445869680 0.028413870 N1 N 1.053197480 0.493270690 0.082734770 N2 N 0.898259040 0.349409670 0.084786990 N3 N 0.597227840 0.764235500 0.356509650 N4 N 0.442289550 0.620373700 0.358572650 N5 N 1.205571720 0.417595520 0.472167440 N6 N 1.050630600 0.273738720 0.474219720 O1 O 0.440144350 0.859668460 0.380240110 O2 O 0.279525930 0.710541810 0.382361530 O3 O 1.322684130 0.356795060 0.548058930 O4 O 1.162089630 0.207648410 0.550169940 O5 O 0.941102400 0.317392860 -0.014809890 O6 O 1.101744970 0.466512250 -0.016932720 H1 H 1.010725760 0.612909990 0.303007760 H2 H 1.068847170 0.584534500 0.188455950 H3 H 0.784970710 0.320946830 0.192216970 H4 H 1.147788050 0.545330420 0.390122490 H5 H 0.738314650 0.359973530 0.306617430 H6 H 0.832746380 0.724839400 0.330226360 H7 H 0.863900740 0.281745380 0.393880330 H8 H 0.548866210 0.461256760 0.334001090 H9 H 1.264126410 0.470782450 0.471937150 H10 H 0.993674700 0.219664270 0.475512950 H11 H 0.383408100 0.567396440 0.359504650 H12 H 0.653866740 0.818514070 0.355912710 H13 H 1.111291010 0.546685180 0.081273610 H14 H 0.840823670 0.295573130 0.084853050 #END data_TH5_00725 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.6005 _cell_length_b 16.498 _cell_length_c 14.6589 _cell_angle_alpha 90.0 _cell_angle_beta 73.3109 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.415237490 1.295671030 0.774068750 C2 C 0.484757200 1.339703930 0.474787920 C3 C 0.325179860 1.363727580 0.854974800 C4 C 0.272297660 1.372653640 0.858302230 C5 C 0.422615420 1.273581410 0.605767540 C6 C 0.251979590 1.330034390 0.794078530 C7 C 0.505076670 1.382320970 0.539010130 C8 C 0.284522770 1.278446630 0.726458560 C9 C 0.419844860 1.203775940 0.782314180 C10 C 0.483921760 1.370332700 0.637229890 C11 C 0.377635060 1.216795110 0.655207780 C12 C 0.336669430 1.269993190 0.723666570 C13 C 0.442441430 1.077653320 0.842897900 C14 C 0.357023950 1.312688230 0.788007640 C15 C 0.441206490 1.162561590 0.844466040 C16 C 0.442970670 1.316276850 0.670106110 C17 C 0.443261480 1.285050840 0.508715090 C18 C 0.400555110 1.077278620 0.715946460 C19 C 0.399491880 1.161079180 0.717972040 C20 C 0.422126920 1.035033800 0.778670240 C21 C 0.444462260 0.903036580 0.838119290 C22 C 0.466717660 0.949724540 0.908475580 C23 C 0.570090320 1.452460270 0.407003240 C24 C 0.547827640 1.405779920 0.336649540 C25 C 0.163698540 1.389869810 0.863512340 C26 C 0.185957340 1.436562510 0.933861930 N1 N 0.238511200 1.423308490 0.924357430 N2 N 0.199152320 1.340750660 0.799946660 N3 N 0.463522390 1.033161560 0.903997350 N4 N 0.424171890 0.950601310 0.779576010 N5 N 0.546359430 1.436077220 0.502106380 N6 N 0.507001110 1.353517160 0.377699150 O1 O 0.485613400 0.915507780 0.963593450 O2 O 0.444808380 0.829923860 0.834634430 O3 O 0.605812910 1.500019460 0.380536580 O4 O 0.564998140 1.414455760 0.251570050 O5 O 0.118377850 1.395983580 0.864125070 O6 O 0.159182620 1.481584150 0.993079200 H1 H 0.431037560 1.328810540 0.824005520 H2 H 0.340517900 1.396993540 0.905016520 H3 H 0.268404400 1.245732610 0.677065560 H4 H 0.499936350 1.403629670 0.686341510 H5 H 0.361838050 1.183658080 0.605265150 H6 H 0.457036290 1.194973360 0.894464510 H7 H 0.427819840 1.252362260 0.458395690 H8 H 0.384934240 1.043706170 0.666505220 H9 H 0.561445500 1.467287030 0.547616410 H10 H 0.492737270 1.323180640 0.330455780 H11 H 0.409649680 0.918988310 0.733600250 H12 H 0.478345660 1.063103080 0.950775250 H13 H 0.252623980 1.454492420 0.971192150 H14 H 0.183918350 1.310374410 0.754033400 #END data_TH5_00726 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 23.5291 _cell_length_b 23.5291 _cell_length_c 23.5291 _cell_angle_alpha 118.4417 _cell_angle_beta 118.4417 _cell_angle_gamma 118.4417 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.639103900 0.688508850 0.015980120 C2 C 0.502415010 0.705948820 0.083469980 C3 C 0.579372880 0.659398820 -0.132481300 C4 C 0.601279760 0.720679410 -0.139335710 C5 C 0.672283200 0.820753610 0.145743090 C6 C 0.694238750 0.860475220 -0.022822590 C7 C 0.409459090 0.566155480 -0.033038600 C8 C 0.765383910 0.939133840 0.100663780 C9 C 0.806512250 0.825051250 0.177483110 C10 C 0.448538800 0.554005930 -0.060012310 C11 C 0.811143820 0.947230770 0.231612940 C12 C 0.743141920 0.877830080 0.106524770 C13 C 1.025172280 0.957062770 0.369009960 C14 C 0.650017430 0.737783180 -0.010197320 C15 C 0.868430860 0.820591840 0.214170470 C16 C 0.579157390 0.680706580 0.029021470 C17 C 0.634553880 0.833746190 0.173134310 C18 C 1.054441450 1.100323830 0.447319820 C19 C 0.899638830 0.965099360 0.294208600 C20 C 1.118129150 1.096856320 0.485524980 C21 C 1.347870570 1.239474980 0.688393990 C22 C 1.246038840 1.086335950 0.560757530 C23 C 0.230030070 0.441284370 -0.102658550 C24 C 0.331852970 0.594420130 0.024964200 C25 C 0.648313260 0.849363110 -0.150507950 C26 C 0.546470130 0.696215650 -0.278150130 N1 N 0.532747360 0.646357580 -0.260017000 N2 N 0.712818940 0.917159260 -0.034317450 N3 N 1.093365030 0.958987220 0.412280790 N4 N 1.273434800 1.229787180 0.637988650 N5 N 0.279096490 0.442020880 -0.119415890 N6 N 0.459171800 0.712823050 0.106285640 O1 O 1.296652580 1.078679790 0.589064400 O2 O 1.483327150 1.359404930 0.823030980 O3 O 0.115368890 0.328694120 -0.182259170 O4 O 0.302012920 0.609405730 0.051676860 O5 O 0.669906840 0.905793400 -0.152378790 O6 O 0.483201420 0.625044800 -0.386372970 H1 H 0.566820640 0.579806780 -0.074616480 H2 H 0.507192180 0.551105410 -0.223266940 H3 H 0.837116420 1.047269490 0.190259970 H4 H 0.375795140 0.445260040 -0.150493170 H5 H 0.883420150 1.055928080 0.322207580 H6 H 0.797478210 0.712983310 0.124856210 H7 H 0.705733700 0.941435750 0.263043380 H8 H 1.127405650 1.209145980 0.538396620 H9 H 0.210850190 0.340314450 -0.203957580 H10 H 0.525173480 0.813013230 0.190006430 H11 H 1.342013130 1.331612780 0.723396120 H12 H 1.027683380 0.858909270 0.329411670 H13 H 0.465275980 0.545280320 -0.345023940 H14 H 0.779619000 1.017992900 0.048959640 #END data_TH5_00727 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 30.6684 _cell_length_b 11.7756 _cell_length_c 12.3772 _cell_angle_alpha 90.0 _cell_angle_beta 46.2686 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.072453640 0.359745030 0.486559400 C2 C 0.236660160 0.326664100 0.022097860 C3 C 0.004050660 0.180949870 0.620601310 C4 C -0.001703620 0.068082070 0.664803760 C5 C 0.177014680 0.297991640 0.284329150 C6 C 0.047114020 0.013052480 0.630649040 C7 C 0.187844040 0.381696900 0.056250970 C8 C 0.101737400 0.070831850 0.552252390 C9 C 0.093290360 0.418697150 0.554384250 C10 C 0.133311310 0.394807850 0.205587320 C11 C 0.162801870 0.257901340 0.423346680 C12 C 0.107029300 0.182214620 0.509043580 C13 C 0.093540580 0.559276240 0.694960450 C14 C 0.058123010 0.237344390 0.543262710 C15 C 0.069001950 0.515907030 0.641158140 C16 C 0.128109750 0.353121430 0.318544260 C17 C 0.230997380 0.284684400 0.137243580 C18 C 0.166691340 0.405800170 0.572801420 C19 C 0.142197800 0.363570860 0.520163610 C20 C 0.142360700 0.504252120 0.660797890 C21 C 0.144898930 0.646572870 0.804114120 C22 C 0.091419980 0.706851730 0.841533250 C23 C 0.247045390 0.413850170 -0.212453570 C24 C 0.300520540 0.353553790 -0.249868230 C25 C -0.012263570 -0.164005870 0.754293090 C26 C -0.065739870 -0.103725750 0.791697720 N1 N -0.055185740 0.007350540 0.742948710 N2 N 0.039380690 -0.099250410 0.676784540 N3 N 0.070770030 0.656957350 0.782855610 N4 N 0.165343520 0.550369550 0.716672510 N5 N 0.195488070 0.422116640 -0.061833720 N6 N 0.290053080 0.315519830 -0.127992480 O1 O 0.069230870 0.791815760 0.916966700 O2 O 0.167256520 0.681306450 0.848395240 O3 O 0.250179140 0.451171790 -0.308491710 O4 O 0.348203310 0.340628320 -0.377077620 O5 O -0.015461430 -0.261152290 0.790401760 O6 O -0.113488870 -0.150654240 0.858956170 H1 H 0.034495500 0.402536290 0.513113790 H2 H -0.034015520 0.222770900 0.647604420 H3 H 0.139251910 0.027452700 0.526370530 H4 H 0.095796450 0.437537850 0.230817130 H5 H 0.200762820 0.215112140 0.396780630 H6 H 0.031210740 0.559149200 0.668251020 H7 H 0.269062610 0.242219240 0.109596650 H8 H 0.204485050 0.363853620 0.547000950 H9 H 0.160632010 0.462051800 -0.038905520 H10 H 0.325698960 0.275964650 -0.154389670 H11 H 0.200597670 0.511563930 0.692940820 H12 H 0.035519690 0.697628970 0.808447990 H13 H -0.090832360 0.045961910 0.768398740 H14 H 0.074236800 -0.140113170 0.652922450 #END data_TH5_00728 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 23.8427 _cell_length_b 23.8427 _cell_length_c 29.4021 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.370634250 0.057715430 0.373010150 C2 C 0.264934300 -0.058958630 0.301302560 C3 C 0.393415920 0.035824050 0.457743940 C4 C 0.417026180 -0.001343190 0.489308100 C5 C 0.353439050 -0.030658330 0.333170050 C6 C 0.441286810 -0.051668440 0.474452770 C7 C 0.240673910 -0.008633170 0.316156130 C8 C 0.441961010 -0.064879810 0.428018050 C9 C 0.419402870 0.066850610 0.340084500 C10 C 0.273146080 0.030849180 0.339667590 C11 C 0.415533230 -0.035422540 0.345516750 C12 C 0.418563250 -0.027960420 0.397096010 C13 C 0.485138480 0.118903110 0.294586570 C14 C 0.394259780 0.022456330 0.411978120 C15 C 0.439860940 0.117821630 0.324957800 C16 C 0.329134590 0.019757560 0.348051490 C17 C 0.321693560 -0.069856220 0.309943290 C18 C 0.488403590 0.017120130 0.295227620 C19 C 0.443706320 0.016434420 0.325200810 C20 C 0.509396790 0.068578270 0.279728610 C21 C 0.578294050 0.119876850 0.232139890 C22 C 0.551718800 0.175005510 0.248414870 C23 C 0.148312090 -0.035443860 0.283993860 C24 C 0.174887450 -0.090576510 0.267725790 C25 C 0.465874190 -0.078563530 0.553469020 C26 C 0.439293540 -0.023436160 0.569742740 N1 N 0.417281380 0.010090090 0.535812370 N2 N 0.464276660 -0.087397200 0.507035970 N3 N 0.507368700 0.169119820 0.278294150 N4 N 0.554359260 0.071632820 0.249510710 N5 N 0.184067350 0.000454960 0.306816420 N6 N 0.231064070 -0.097029900 0.278039550 O1 O 0.568618460 0.220143570 0.235835040 O2 O 0.617339920 0.119087070 0.206007700 O3 O 0.099584370 -0.024536900 0.277192640 O4 O 0.148298860 -0.125605020 0.247376190 O5 O 0.486606980 -0.111648830 0.579610790 O6 O 0.437875850 -0.010595460 0.609443220 H1 H 0.351768910 0.096846910 0.384560240 H2 H 0.374741940 0.074672610 0.469599380 H3 H 0.460845070 -0.103946860 0.416874940 H4 H 0.253957630 0.069675320 0.351020430 H5 H 0.434394720 -0.074555070 0.333964920 H6 H 0.421384830 0.157018470 0.336250090 H7 H 0.340066670 -0.108943380 0.298296190 H8 H 0.507484070 -0.021597120 0.283516040 H9 H 0.165963210 0.036610400 0.317329960 H10 H 0.247997980 -0.133559940 0.267103750 H11 H 0.572314450 0.035636990 0.238481450 H12 H 0.490283740 0.205806240 0.288719460 H13 H 0.399905140 0.046270060 0.547053200 H14 H 0.481945150 -0.123897160 0.496821890 #END data_TH5_00729 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 13.0342 _cell_length_b 20.7427 _cell_length_c 22.4667 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.750864760 0.957389080 0.071608630 C2 C 1.016867200 0.848526120 0.124555140 C3 C 0.610376040 0.897439210 0.010663150 C4 C 0.539295710 0.846834580 0.008107880 C5 C 0.839717710 0.879147150 0.134630080 C6 C 0.528897390 0.804566270 0.056417740 C7 C 1.027267390 0.890795530 0.076247050 C8 C 0.589570600 0.812857180 0.107332480 C9 C 0.719261710 0.991580740 0.129024750 C10 C 0.943152390 0.927411320 0.057123690 C11 C 0.731621860 0.879162290 0.161016600 C12 C 0.659537630 0.862927140 0.109481110 C13 C 0.672825880 1.080605850 0.192127540 C14 C 0.669953250 0.905272630 0.061084400 C15 C 0.701438340 1.056852100 0.136150500 C16 C 0.850135750 0.921491860 0.086233770 C17 C 0.922341500 0.842827310 0.153793450 C18 C 0.680641740 0.972274230 0.232821660 C19 C 0.708848140 0.949236590 0.177422790 C20 C 0.662434390 1.038338820 0.240438450 C21 C 0.614072090 1.128123230 0.307741770 C22 C 0.625459130 1.174425270 0.254819730 C23 C 1.210363490 0.861220790 0.063609380 C24 C 1.198967920 0.814911200 0.116526260 C25 C 0.393753640 0.742339700 0.004064340 C26 C 0.405150550 0.788640020 -0.048859160 N1 N 0.477380090 0.836778010 -0.041638590 N2 N 0.457238010 0.754897730 0.051943450 N3 N 0.653958740 1.145945860 0.201730090 N4 N 0.633832770 1.064068440 0.295316110 N5 N 1.122707330 0.894925900 0.048482580 N6 N 1.102563400 0.813048710 0.142064990 O1 O 0.610441640 1.231619910 0.259614590 O2 O 0.589550380 1.146741580 0.356623570 O3 O 1.290511470 0.867472750 0.037304730 O4 O 1.269618110 0.782575560 0.134303460 O5 O 0.333428910 0.698180240 0.003534350 O6 O 0.354328460 0.783051080 -0.093484110 H1 H 0.758952900 0.990256000 0.034044650 H2 H 0.617821760 0.929891790 -0.026977030 H3 H 0.580920690 0.779867160 0.144484600 H4 H 0.952018510 0.959989710 0.019680250 H5 H 0.723541850 0.846294380 0.198580420 H6 H 0.709268800 1.089981480 0.099042820 H7 H 0.915108280 0.809966820 0.191144870 H8 H 0.672385470 0.939964890 0.270510070 H9 H 1.131390990 0.925249520 0.013532900 H10 H 1.096223230 0.782320210 0.176882510 H11 H 0.626016040 1.034135990 0.330620460 H12 H 0.661162650 1.177059240 0.167262150 H13 H 0.484034100 0.866908210 -0.076879690 H14 H 0.448864680 0.723985560 0.086476790 #END data_TH5_00730 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 22.9239 _cell_length_b 22.9239 _cell_length_c 23.1854 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.447980710 0.464240480 0.227687010 C2 C 0.465031570 0.570127990 0.075258200 C3 C 0.382248290 0.371919760 0.220895170 C4 C 0.371458980 0.318110460 0.194282410 C5 C 0.487665570 0.485259010 0.132017300 C6 C 0.408566320 0.298027770 0.150519180 C7 C 0.427926080 0.590212000 0.119021560 C8 C 0.456500550 0.331734090 0.133321770 C9 C 0.511047770 0.456859690 0.247818960 C10 C 0.420747730 0.557479480 0.169566170 C11 C 0.516655910 0.427073820 0.146693250 C12 C 0.466828540 0.384791080 0.159814180 C13 C 0.591916950 0.458807650 0.313902320 C14 C 0.429654800 0.404909510 0.203657330 C15 C 0.532583300 0.467866710 0.302464820 C16 C 0.450491950 0.505378490 0.175859270 C17 C 0.495000170 0.517290290 0.081992120 C18 C 0.606837890 0.427687010 0.214892630 C19 C 0.548222980 0.436742730 0.203976180 C20 C 0.629025300 0.438728960 0.270138550 C21 C 0.714117490 0.439790600 0.336208290 C22 C 0.673467270 0.461787950 0.384149060 C23 C 0.402868680 0.678640170 0.062568760 C24 C 0.443512670 0.656636010 0.014624740 C25 C 0.350305740 0.207625420 0.138795600 C26 C 0.309653420 0.229627510 0.186733410 N1 N 0.324297300 0.283155430 0.210011210 N2 N 0.396178350 0.244252730 0.125235210 N3 N 0.615857180 0.469221100 0.368215130 N4 N 0.687742050 0.430327780 0.283437370 N5 N 0.398984420 0.643004390 0.110487720 N6 N 0.470866560 0.604101680 0.025714480 O1 O 0.690940090 0.471787480 0.432262440 O2 O 0.765453910 0.431454140 0.344384510 O3 O 0.376328340 0.723927100 0.058370940 O4 O 0.450828420 0.683586890 -0.029519420 O5 O 0.342442800 0.161535110 0.114836520 O6 O 0.267918060 0.201870730 0.202709030 H1 H 0.419127460 0.479857740 0.261715680 H2 H 0.353256380 0.387065580 0.254730830 H3 H 0.484956530 0.315788630 0.099400570 H4 H 0.391918210 0.573416720 0.203181410 H5 H 0.545508500 0.411460580 0.112662250 H6 H 0.504229480 0.483418900 0.336647230 H7 H 0.523621920 0.502135370 0.047853610 H8 H 0.635936060 0.412153810 0.181318710 H9 H 0.372041720 0.658070530 0.141716140 H10 H 0.497510920 0.590158300 -0.006264900 H11 H 0.715074610 0.415838580 0.252273170 H12 H 0.589596600 0.483737840 0.400255480 H13 H 0.297109870 0.297086640 0.241546010 H14 H 0.422587080 0.229175480 0.093569050 #END data_TH5_00731 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.2336 _cell_length_b 23.4967 _cell_length_c 16.8271 _cell_angle_alpha 90.0 _cell_angle_beta 45.9296 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.013620980 0.431924770 0.278108280 C2 C 0.223627100 0.275360050 0.246952470 C3 C 0.167209890 0.496916190 0.104253750 C4 C 0.239479000 0.502881600 -0.006046160 C5 C 0.092210890 0.333213570 0.217508570 C6 C 0.240625100 0.457429030 -0.060584170 C7 C 0.222476930 0.320811190 0.301493580 C8 C 0.169507600 0.405963090 -0.004880520 C9 C -0.146042590 0.413176210 0.334121660 C10 C 0.155640150 0.372754460 0.313969300 C11 C 0.015742620 0.347804370 0.177174380 C12 C 0.098449880 0.400438350 0.103973900 C13 C -0.419634690 0.414056550 0.469324030 C14 C 0.097299070 0.445973500 0.158611160 C15 C -0.282251280 0.436342350 0.428420190 C16 C 0.091061720 0.378747420 0.272145850 C17 C 0.157938940 0.281802050 0.204829700 C18 C -0.279960940 0.345386700 0.319296820 C19 C -0.144895550 0.367639980 0.279487770 C20 C -0.418490180 0.368601590 0.414791380 C21 C -0.700444360 0.367386020 0.551593170 C22 C -0.701698180 0.417178650 0.611333600 C23 C 0.357855030 0.263299770 0.334418310 C24 C 0.359127540 0.213510750 0.274660870 C25 C 0.387274530 0.513955790 -0.232872160 C26 C 0.386029380 0.563745800 -0.173130380 N1 N 0.311647690 0.553293280 -0.064653650 N2 N 0.313870720 0.465245410 -0.170302280 N3 N -0.560049060 0.435826740 0.564025710 N4 N -0.557831760 0.347772140 0.458389930 N5 N 0.289129090 0.312508180 0.342077590 N6 N 0.291345300 0.224461680 0.236432970 O1 O -0.818668620 0.438312100 0.693784700 O2 O -0.816368820 0.347043620 0.584262630 O3 O 0.413230060 0.259394810 0.371843250 O4 O 0.415579090 0.168127620 0.262288130 O5 O 0.448361500 0.517445860 -0.327833690 O6 O 0.446092450 0.608715840 -0.218322300 H1 H 0.012729600 0.467266380 0.320517270 H2 H 0.166972870 0.532364000 0.145715380 H3 H 0.171052640 0.371040020 -0.047857870 H4 H 0.155359940 0.407672680 0.356322340 H5 H 0.016638820 0.312460020 0.134767480 H6 H -0.284396790 0.471533750 0.471257170 H7 H 0.159428910 0.246350020 0.162748580 H8 H -0.280334140 0.310203200 0.277705930 H9 H 0.289161890 0.344946220 0.381662650 H10 H 0.293048970 0.191257610 0.197238070 H11 H -0.558818940 0.314955480 0.419903620 H12 H -0.562689000 0.468654580 0.604306710 H13 H 0.311782560 0.586490550 -0.026366440 H14 H 0.315646560 0.432799950 -0.210779430 #END data_TH5_00732 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 43.7493 _cell_length_b 12.0505 _cell_length_c 14.4756 _cell_angle_alpha 90.0 _cell_angle_beta 108.9513 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.362851350 1.006866410 0.085986890 C2 C 0.403548930 1.112707250 -0.133213370 C3 C 0.352953290 1.158018720 0.201551370 C4 C 0.337307460 1.256803450 0.210839290 C5 C 0.359338130 1.093477460 -0.069902680 C6 C 0.316705880 1.309602970 0.127546110 C7 C 0.424150290 1.059904810 -0.049922990 C8 C 0.311729380 1.263674930 0.034877980 C9 C 0.334436500 0.933988690 0.028543570 C10 C 0.412179260 1.023757330 0.023730230 C11 C 0.324723920 1.104583220 -0.068165930 C12 C 0.327268030 1.166156300 0.026371120 C13 C 0.300818180 0.771240250 -0.009278800 C14 C 0.347906360 1.113260160 0.109815050 C15 C 0.328071520 0.826902800 0.051445340 C16 C 0.379976860 1.040581970 0.013539460 C17 C 0.370953910 1.129417700 -0.142942590 C18 C 0.286848970 0.932549680 -0.115232280 C19 C 0.313798160 0.986881670 -0.054902480 C20 C 0.280217780 0.824035880 -0.092575490 C21 C 0.244599090 0.658756730 -0.135453490 C22 C 0.267166610 0.600919950 -0.044207440 C23 C 0.470684700 1.077233150 -0.111294610 C24 C 0.448117110 1.135086150 -0.202533140 C25 C 0.304824250 1.460053190 0.227779220 C26 C 0.327394550 1.402217860 0.319023020 N1 N 0.341554160 1.305434200 0.301555610 N2 N 0.301646530 1.407715520 0.140205780 N3 N 0.293292680 0.663269970 0.010453290 N4 N 0.253387290 0.765541790 -0.150907080 N5 N 0.456397700 1.045020240 -0.043303270 N6 N 0.416489530 1.147296700 -0.204651700 O1 O 0.262266130 0.507538090 -0.022264800 O2 O 0.220894440 0.613566610 -0.189518790 O3 O 0.498893180 1.061317110 -0.100276300 O4 O 0.457524720 1.167381280 -0.267522360 O5 O 0.290929280 1.545244730 0.232796690 O6 O 0.332306340 1.439230670 0.400058270 H1 H 0.378871030 0.965809830 0.150751830 H2 H 0.368851590 1.117804900 0.266494660 H3 H 0.295733340 1.305209750 -0.029134030 H4 H 0.428330910 0.982974530 0.087915910 H5 H 0.308706150 1.145639890 -0.132934050 H6 H 0.343863850 0.785283690 0.115752400 H7 H 0.355209470 1.170377140 -0.207713010 H8 H 0.270747620 0.972669500 -0.179887680 H9 H 0.471566770 1.007012680 0.016422280 H10 H 0.401904930 1.185557870 -0.265216320 H11 H 0.238287410 0.802590020 -0.211306110 H12 H 0.307947590 0.624062520 0.070350430 H13 H 0.356364920 1.268266230 0.362373020 H14 H 0.286700190 1.446798030 0.080727830 #END data_TH5_00733 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.1299 _cell_length_b 12.0907 _cell_length_c 23.7554 _cell_angle_alpha 90.0 _cell_angle_beta 65.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.398108910 1.042123560 0.835312930 C2 C 0.457672920 1.333947990 0.902718820 C3 C 0.389047370 0.858213990 0.895308620 C4 C 0.359135230 0.800298330 0.951499370 C5 C 0.376928060 1.196668120 0.907603650 C6 C 0.311160360 0.852304810 1.004165060 C7 C 0.505647090 1.281945080 0.850052320 C8 C 0.293049070 0.962282010 1.000695550 C9 C 0.337364620 1.081289000 0.825865260 C10 C 0.488968470 1.186668650 0.826130510 C11 C 0.309321520 1.138374150 0.932782080 C12 C 0.322820820 1.018835490 0.945054320 C13 C 0.268343460 1.110555110 0.771578900 C14 C 0.370881410 0.966734260 0.892293120 C15 C 0.327136340 1.069789570 0.772616900 C16 C 0.424989280 1.144569450 0.854842840 C17 C 0.392967430 1.290732840 0.931520220 C18 C 0.231140340 1.173866770 0.877999180 C19 C 0.289303810 1.133393370 0.878625290 C20 C 0.220370610 1.162568370 0.824242600 C21 C 0.146977540 1.195157510 0.770753500 C22 C 0.199530860 1.138182740 0.713061930 C23 C 0.591118930 1.421031540 0.842543950 C24 C 0.538566140 1.477993730 0.900242260 C25 C 0.296822150 0.683190590 1.067663160 C26 C 0.349380710 0.626222430 1.009971100 N1 N 0.375636800 0.690816610 0.957069500 N2 N 0.282703910 0.791560130 1.059090470 N3 N 0.255556450 1.101121500 0.719123130 N4 N 0.162626980 1.201882870 0.821139980 N5 N 0.569386740 1.327789430 0.822901770 N6 N 0.476452920 1.428531630 0.924920420 O1 O 0.192063060 1.126885860 0.665904720 O2 O 0.095722210 1.231308970 0.771663270 O3 O 0.647355010 1.455766540 0.816442110 O4 O 0.551021130 1.560177240 0.922215000 O5 O 0.269966730 0.636077230 1.116881730 O6 O 0.366318790 0.531650360 1.011125890 H1 H 0.435413580 1.001687520 0.794361000 H2 H 0.426129540 0.817188090 0.854811610 H3 H 0.255858550 1.001774090 1.041737270 H4 H 0.526478370 1.147043040 0.785339680 H5 H 0.272020300 1.178816820 0.973733510 H6 H 0.363955090 1.029660090 0.731599250 H7 H 0.356201080 1.331624850 0.972266120 H8 H 0.193687050 1.214266800 0.918516310 H9 H 0.604563750 1.291147790 0.784835690 H10 H 0.442343130 1.466990650 0.962922010 H11 H 0.127525360 1.239632310 0.858811050 H12 H 0.289744380 1.063762080 0.680731250 H13 H 0.410210760 0.652162970 0.919432580 H14 H 0.247983880 0.828012060 1.097515130 #END data_TH5_00734 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 16.73 _cell_length_b 10.0135 _cell_length_c 23.4616 _cell_angle_alpha 90.0 _cell_angle_beta 124.1461 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.820774240 0.896912500 0.725620120 C2 C 0.904614520 0.883216460 0.935783900 C3 C 0.666564410 0.765371180 0.634358000 C4 C 0.566942110 0.746682770 0.601328310 C5 C 0.805170880 0.963555490 0.819223970 C6 C 0.515217540 0.826367580 0.619115800 C7 C 0.956341370 0.803535600 0.917997820 C8 C 0.563061580 0.924821010 0.669952910 C9 C 0.826251280 1.045714080 0.713628030 C10 C 0.932111940 0.804122140 0.850313100 C11 C 0.725047630 1.044386380 0.758540690 C12 C 0.661398870 0.942593330 0.702296090 C13 C 0.873086120 1.242212140 0.680273810 C14 C 0.713216570 0.862766270 0.684475440 C15 C 0.875333600 1.103282440 0.688196220 C16 C 0.856989560 0.883728270 0.801405170 C17 C 0.828603260 0.963573000 0.885905190 C18 C 0.771840970 1.262736560 0.723796210 C19 C 0.774436240 1.125544240 0.731450000 C20 C 0.821367630 1.321898340 0.698065590 C21 C 0.867213330 1.528169040 0.664510440 C22 C 0.923871600 1.440876590 0.645022650 C23 C 1.061281440 0.717016580 1.037317350 C24 C 1.004610180 0.804295650 1.056800150 C25 C 0.362025420 0.710413170 0.534256620 C26 C 0.418689270 0.623114390 0.514775080 N1 N 0.516419230 0.649948760 0.550480530 N2 N 0.416221600 0.804306880 0.584937850 N3 N 0.921288780 1.305298640 0.654875920 N4 N 0.821105200 1.459663100 0.689343850 N5 N 1.031397280 0.725160860 0.969265950 N6 N 0.931201220 0.879522010 1.003721460 O1 O 0.967426190 1.488118810 0.622701470 O2 O 0.863551330 1.648132390 0.658413210 O3 O 1.127207930 0.646517660 1.078822570 O4 O 1.023314290 0.806498960 1.114534730 O5 O 0.276190140 0.697304060 0.506995800 O6 O 0.380064550 0.537264140 0.471288440 H1 H 0.860996010 0.834952260 0.711790830 H2 H 0.705931080 0.703155010 0.620204270 H3 H 0.522347860 0.985968380 0.683340090 H4 H 0.972610170 0.742066820 0.837081220 H5 H 0.684830800 1.106343830 0.772375310 H6 H 0.915585290 1.042500790 0.674269810 H7 H 0.789021760 1.024889670 0.900211680 H8 H 0.732022140 1.325326660 0.737416440 H9 H 1.069411650 0.667093960 0.957194070 H10 H 0.894502480 0.936528560 1.017335580 H11 H 0.784064400 1.518508910 0.701967490 H12 H 0.958953150 1.249057210 0.641811630 H13 H 0.552804470 0.591622270 0.537091820 H14 H 0.377899940 0.861075700 0.597232620 #END data_TH5_00735 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.5541 _cell_length_b 12.5538 _cell_length_c 12.746 _cell_angle_alpha 90.0 _cell_angle_beta 74.6915 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.279011550 0.720352740 0.887326370 C2 C 0.177564600 0.407021170 0.950495440 C3 C 0.423120480 0.734137990 0.765149760 C4 C 0.476237090 0.714199110 0.663850520 C5 C 0.217874610 0.560374700 0.836165320 C6 C 0.449913840 0.664995450 0.581093300 C7 C 0.203884780 0.456225030 1.033253910 C8 C 0.370447220 0.635676350 0.599549860 C9 C 0.214478830 0.783800290 0.854849160 C10 C 0.237398970 0.558200920 1.017065740 C11 C 0.230294060 0.629289640 0.734167100 C12 C 0.318421500 0.655645480 0.699769690 C13 C 0.123285760 0.927813510 0.859318530 C14 C 0.344792020 0.704940050 0.782675770 C15 C 0.182433420 0.879801900 0.898446620 C16 C 0.244244210 0.609666690 0.919072250 C17 C 0.184728200 0.459740220 0.851459450 C18 C 0.129753000 0.781339920 0.732856180 C19 C 0.188105530 0.734506150 0.771944990 C20 C 0.096958260 0.878607120 0.776567050 C21 C 0.001734340 1.024753610 0.777292140 C22 C 0.030572980 1.078655190 0.867945580 C23 C 0.163549540 0.300462960 1.154986050 C24 C 0.134723040 0.246557160 1.064322490 C25 C 0.584177740 0.672207660 0.454748560 C26 C 0.613015070 0.726100690 0.545408960 N1 N 0.555788690 0.742000280 0.641918780 N2 N 0.504797790 0.646684510 0.481607180 N3 N 0.089010740 1.024521860 0.900416880 N4 N 0.038008370 0.929199350 0.740117590 N5 N 0.195596440 0.400851630 1.130447010 N6 N 0.144604360 0.305541030 0.970136670 O1 O 0.003782010 1.162422740 0.907641000 O2 O -0.049072080 1.063624440 0.741450270 O3 O 0.158374930 0.257637750 1.241391710 O4 O 0.105541340 0.158816570 1.075188620 O5 O 0.628127860 0.653677790 0.366453890 O6 O 0.680992320 0.752461240 0.532650560 H1 H 0.299478200 0.758610720 0.951678110 H2 H 0.444102040 0.772272730 0.828664850 H3 H 0.350676360 0.597628420 0.534940600 H4 H 0.257590430 0.595582000 1.081655180 H5 H 0.209825030 0.591025150 0.669820800 H6 H 0.202394080 0.918556270 0.962526380 H7 H 0.164164210 0.420945780 0.787923410 H8 H 0.108952160 0.743910870 0.668819480 H9 H 0.214333030 0.435370550 1.190967720 H10 H 0.125333260 0.268993630 0.911127810 H11 H 0.018394700 0.894623360 0.680386320 H12 H 0.107414270 1.061006180 0.960210330 H13 H 0.575671480 0.777578670 0.700898600 H14 H 0.486661980 0.611211330 0.421058910 #END data_TH5_00736 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.42 _cell_length_b 7.4607 _cell_length_c 34.5141 _cell_angle_alpha 90.0 _cell_angle_beta 70.8832 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.251504520 1.214589390 0.107093870 C2 C 0.307809730 0.749143780 0.030289290 C3 C 0.140947620 1.324984060 0.122017770 C4 C 0.079109920 1.286457750 0.138415590 C5 C 0.255021720 0.891495700 0.094602970 C6 C 0.059925800 1.118406880 0.156048220 C7 C 0.326995730 0.917191720 0.012656870 C8 C 0.102559230 0.988705140 0.157300300 C9 C 0.273123160 1.173732600 0.143416910 C10 C 0.309989020 1.073162820 0.036251800 C11 C 0.216000730 0.903573510 0.139726440 C12 C 0.163501860 1.027843020 0.141044070 C13 C 0.323960400 1.225624440 0.192693610 C14 C 0.182720620 1.196198970 0.123380330 C15 C 0.307918220 1.283495160 0.159029490 C16 C 0.274241110 1.059847930 0.076938500 C17 C 0.271597220 0.736882950 0.071536050 C18 C 0.269536550 0.947214120 0.194310370 C19 C 0.253906400 1.005374990 0.161080680 C20 C 0.304780190 1.057569370 0.210324590 C21 C 0.356277630 1.103201060 0.261945280 C22 C 0.377290560 1.287295470 0.242630350 C23 C 0.382318020 0.778319680 -0.054459530 C24 C 0.361295610 0.594228200 -0.035144710 C25 C -0.047771520 1.203560090 0.172360310 C26 C -0.026755900 1.387648360 0.153041460 N1 N 0.035135300 1.411417900 0.137828310 N2 N -0.002027260 1.085880090 0.171984460 N3 N 0.358947730 1.330978880 0.209617450 N4 N 0.321794640 1.005427700 0.243770280 N5 N 0.362965490 0.923074800 -0.028478840 N6 N 0.325804160 0.597542700 0.005678380 O1 O 0.407688240 1.386131400 0.255551490 O2 O 0.369160180 1.048680330 0.290962190 O3 O 0.413546530 0.794349810 -0.089869640 O4 O 0.375003430 0.456888650 -0.054464310 O5 O -0.100617410 1.165329540 0.186785440 O6 O -0.062092790 1.502782230 0.151367560 H1 H 0.266422950 1.345258920 0.093382560 H2 H 0.155321320 1.455491280 0.108438570 H3 H 0.087231370 0.859031360 0.171018260 H4 H 0.325082560 1.202594780 0.022305680 H5 H 0.201085040 0.772897520 0.153434970 H6 H 0.322999960 1.413827940 0.145607940 H7 H 0.256990570 0.606137340 0.084889690 H8 H 0.254923780 0.817359260 0.208185000 H9 H 0.377171870 1.043484870 -0.041636780 H10 H 0.312296510 0.475247490 0.017985980 H11 H 0.308278620 0.884418110 0.256830060 H12 H 0.373139270 1.452676270 0.197210050 H13 H 0.048302160 1.533362220 0.125189180 H14 H -0.016568110 0.965123120 0.184815870 #END data_TH5_00737 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 43.0183 _cell_length_b 9.3161 _cell_length_c 16.5012 _cell_angle_alpha 90.0 _cell_angle_beta 91.9036 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.397514290 1.159352630 0.981630030 C2 C 0.309314910 0.940561950 0.972827380 C3 C 0.406966520 1.348545470 1.095866600 C4 C 0.409004470 1.377592240 1.179192680 C5 C 0.360972470 0.979108810 1.028877460 C6 C 0.404587920 1.267061990 1.235294720 C7 C 0.313731540 1.051087450 0.916723690 C8 C 0.398127860 1.127370790 1.208129380 C9 C 0.420941960 1.037102090 0.974076350 C10 C 0.341991410 1.125900200 0.916879560 C11 C 0.389340150 0.954791670 1.085458470 C12 C 0.396156010 1.099643180 1.125782270 C13 C 0.464158790 0.908289050 0.920529450 C14 C 0.400581170 1.210372670 1.069578870 C15 C 0.444576030 1.028514840 0.919476920 C16 C 0.365396880 1.089836500 0.972673730 C17 C 0.333153530 0.904726330 1.029146970 C18 C 0.435736680 0.807332930 1.031731760 C19 C 0.416516850 0.926368850 1.030277730 C20 C 0.459741120 0.797754030 0.976627180 C21 C 0.504082900 0.659813140 0.924064870 C22 C 0.508921560 0.780897140 0.862610280 C23 C 0.260692870 1.016505350 0.856310430 C24 C 0.255853490 0.895436130 0.917775530 C25 C 0.413054480 1.434264560 1.350907610 C26 C 0.417890170 1.555348460 1.289449740 N1 N 0.415379100 1.514931120 1.208920870 N2 N 0.406823140 1.300820380 1.317598400 N3 N 0.488326070 0.894276740 0.866841110 N4 N 0.479767550 0.680151210 0.975508940 N5 N 0.289387760 1.083117460 0.861804880 N6 N 0.280833140 0.869006550 0.970480330 O1 O 0.529333090 0.776551360 0.814199150 O2 O 0.520466640 0.554603930 0.926861560 O3 O 0.240722830 1.050468630 0.806860140 O4 O 0.231850380 0.828545330 0.919540180 O5 O 0.414614330 1.455051600 1.423141290 O6 O 0.423475670 1.677018080 1.310480490 H1 H 0.400947960 1.245295920 0.938005200 H2 H 0.410425180 1.434876700 1.052942030 H3 H 0.394747190 1.042580320 1.252063100 H4 H 0.345171950 1.211284690 0.873192790 H5 H 0.385904260 0.868845890 1.129080380 H6 H 0.448194770 1.113488590 0.875804330 H7 H 0.329496960 0.818984540 1.072317090 H8 H 0.432515510 0.721173200 1.074910100 H9 H 0.292235860 1.162671840 0.820917420 H10 H 0.277301850 0.788939650 1.010626320 H11 H 0.476864870 0.599480030 1.015666330 H12 H 0.491801200 0.973239700 0.825971800 H13 H 0.418619590 1.595861940 1.169133990 H14 H 0.403688640 1.222114470 1.358838430 #END data_TH5_00738 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 28.2235 _cell_length_b 11.5083 _cell_length_c 22.5422 _cell_angle_alpha 90.0 _cell_angle_beta 130.0837 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.211964740 0.357385230 0.745858330 C2 C 0.073578880 0.591298500 0.566166750 C3 C 0.321074150 0.442850620 0.856251620 C4 C 0.356571900 0.523192060 0.916889980 C5 C 0.135015450 0.511764460 0.694906990 C6 C 0.327837820 0.598751380 0.933992620 C7 C 0.102310740 0.515737500 0.549062630 C8 C 0.263575940 0.594050690 0.890473390 C9 C 0.177828820 0.293501550 0.767991120 C10 C 0.147685080 0.437779990 0.605409330 C11 C 0.158785440 0.497224540 0.777509440 C12 C 0.228890080 0.514495400 0.830723480 C13 C 0.140310930 0.129643590 0.793398560 C14 C 0.257676280 0.438797900 0.813590940 C15 C 0.173598820 0.174483570 0.772036400 C16 C 0.163800420 0.436068700 0.677772780 C17 C 0.090188920 0.588982840 0.639635500 C18 C 0.116095230 0.325677530 0.806251050 C19 C 0.149040680 0.369196960 0.785122030 C20 C 0.111573180 0.205201620 0.810495990 C21 C 0.071562320 0.039839600 0.837493990 C22 C 0.103041440 -0.042931010 0.818761790 C23 C 0.040317640 0.594165670 0.415552810 C24 C 0.008846620 0.676948430 0.434292220 C25 C 0.428430280 0.689303060 1.041256380 C26 C 0.459906660 0.606536910 1.022516960 N1 N 0.420610140 0.530909050 0.961676080 N2 N 0.364948610 0.677279290 0.994805670 N3 N 0.134608580 0.010429600 0.798369270 N4 N 0.078937210 0.156797140 0.831486640 N5 N 0.084349660 0.521031410 0.475234900 N6 N 0.028688310 0.667395880 0.508365440 O1 O 0.100196800 -0.147180240 0.821766730 O2 O 0.042501620 0.004547730 0.856118140 O3 O 0.027257820 0.593544560 0.352952810 O4 O -0.030426930 0.745305650 0.387307980 O5 O 0.457418270 0.759704220 1.093002020 O6 O 0.515118000 0.607990540 1.058644940 H1 H 0.234306090 0.298632340 0.732557750 H2 H 0.343772900 0.384745330 0.843489360 H3 H 0.241788390 0.652931750 0.904187540 H4 H 0.169645130 0.379656790 0.591576600 H5 H 0.136440990 0.555980360 0.790804080 H6 H 0.195672410 0.115238650 0.758917990 H7 H 0.067661900 0.647838900 0.652281580 H8 H 0.093675670 0.383413370 0.819602030 H9 H 0.104689290 0.466989060 0.462030510 H10 H 0.007535080 0.722490040 0.519866770 H11 H 0.057938670 0.210273470 0.844005300 H12 H 0.155108670 -0.045219900 0.786185260 H13 H 0.442014410 0.476916380 0.950002700 H14 H 0.344855020 0.732405400 1.007839630 #END data_TH5_00739 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.0266 _cell_length_b 16.8546 _cell_length_c 22.531 _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 0.759506750 0.289073690 0.990011280 C2 C 0.663263250 0.513421390 0.929520940 C3 C 0.906344370 0.288691570 1.039357950 C4 C 0.957600420 0.316415250 1.085275180 C5 C 0.695024830 0.418781800 1.006171690 C6 C 0.925424970 0.368493140 1.128047730 C7 C 0.695435470 0.461343390 0.886748140 C8 C 0.841960800 0.392903600 1.124946710 C9 C 0.686249540 0.253838930 1.024549140 C10 C 0.727571240 0.387532780 0.903969010 C11 C 0.699958540 0.385455760 1.069170590 C12 C 0.791808610 0.365257440 1.079478520 C13 C 0.584390770 0.155936220 1.052565780 C14 C 0.824041790 0.313084150 1.036629350 C15 C 0.651842920 0.179260250 1.017050780 C16 C 0.727257110 0.366610310 0.963321850 C17 C 0.663189930 0.491745050 0.989561060 C18 C 0.587452250 0.283471470 1.102635280 C19 C 0.654013500 0.306011800 1.067397680 C20 C 0.552211210 0.208015440 1.095335420 C21 C 0.445719340 0.109535040 1.126220350 C22 C 0.480968760 0.052485570 1.079366580 C23 C 0.664184780 0.556451850 0.805734230 C24 C 0.628947900 0.613505150 0.852591380 C25 C 1.061595490 0.374382840 1.180182250 C26 C 1.096844170 0.317338470 1.133323760 N1 N 1.040978150 0.293699150 1.090080770 N2 N 0.978650880 0.394582110 1.172936470 N3 N 0.547407600 0.081455080 1.046829240 N4 N 0.485068970 0.182341700 1.129678900 N5 N 0.694257080 0.485352460 0.827536660 N6 N 0.631928480 0.586231540 0.910392490 O1 O 0.452310840 -0.012968410 1.071758010 O2 O 0.387704800 0.091604250 1.157653020 O3 O 0.665315780 0.572979310 0.753605830 O4 O 0.600731630 0.677569080 0.839501970 O5 O 1.103779210 0.399569100 1.220376480 O6 O 1.168397220 0.295005340 1.134474940 H1 H 0.784523960 0.248580190 0.956751470 H2 H 0.931865700 0.248390900 1.006472320 H3 H 0.817669640 0.433233780 1.158280450 H4 H 0.752332350 0.347655910 0.870505290 H5 H 0.674939320 0.425953240 1.102426940 H6 H 0.676284640 0.138494250 0.984071150 H7 H 0.638134970 0.532494280 1.022318640 H8 H 0.562072240 0.323336220 1.135871820 H9 H 0.717275980 0.448370040 0.796141640 H10 H 0.608488010 0.624465980 0.940774020 H11 H 0.461158540 0.219299060 1.160751790 H12 H 0.569966610 0.043200040 1.016126220 H13 H 1.065101980 0.256123450 1.059510410 H14 H 0.956303300 0.432213170 1.204145180 #END data_TH5_00740 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.7367 _cell_length_b 25.2269 _cell_length_c 21.4152 _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 0.514687300 0.420451550 0.478275630 C2 C 0.175909810 0.356136630 0.492516320 C3 C 0.641265530 0.418354960 0.578039280 C4 C 0.694086410 0.387757750 0.624344430 C5 C 0.379186560 0.346931460 0.483155470 C6 C 0.682511920 0.332452350 0.623914470 C7 C 0.187482710 0.411441550 0.492944070 C8 C 0.618101740 0.307686560 0.577180180 C9 C 0.560697040 0.395003680 0.418604890 C10 C 0.295779950 0.434507790 0.488440150 C11 C 0.493264600 0.318096940 0.477479750 C12 C 0.566251360 0.338185000 0.531657900 C13 C 0.647656910 0.391584410 0.316971720 C14 C 0.577848720 0.393590290 0.532087920 C15 C 0.609598300 0.420964320 0.368434950 C16 C 0.390780920 0.402336320 0.483585520 C17 C 0.272621040 0.323837560 0.487582800 C18 C 0.586426840 0.310297620 0.367570630 C19 C 0.549098050 0.339598360 0.418172790 C20 C 0.636075640 0.336279610 0.316539380 C21 C 0.725180640 0.330166240 0.211762740 C22 C 0.737863680 0.390750460 0.212235410 C23 C -0.021512610 0.423518720 0.502599100 C24 C -0.034189700 0.362933420 0.502136310 C25 C 0.801757170 0.323853300 0.719001300 C26 C 0.814428940 0.384438620 0.719475080 N1 N 0.758933180 0.410716110 0.671717670 N2 N 0.736510560 0.303582220 0.670885760 N3 N 0.697548510 0.415776220 0.265213250 N4 N 0.675109720 0.308642620 0.264374840 N5 N 0.088970150 0.442036290 0.497930720 N6 N 0.066550890 0.334903490 0.497096530 O1 O 0.780164070 0.414552710 0.169174930 O2 O 0.756932910 0.303494630 0.168313570 O3 O -0.102757790 0.452653220 0.506762280 O4 O -0.125994770 0.341592530 0.505921690 O5 O 0.845917830 0.296155780 0.758085280 O6 O 0.869137250 0.407217440 0.758957480 H1 H 0.523684510 0.463455600 0.478609180 H2 H 0.650763500 0.461140420 0.578795590 H3 H 0.609675590 0.264847790 0.577273200 H4 H 0.303802380 0.477362210 0.488816600 H5 H 0.484258250 0.275093320 0.477146130 H6 H 0.618963830 0.463760850 0.368301750 H7 H 0.262724900 0.281067500 0.487291960 H8 H 0.577860300 0.267470150 0.366767810 H9 H 0.095981830 0.482034610 0.498298680 H10 H 0.056850080 0.295026290 0.496851520 H11 H 0.667328140 0.268682540 0.263390150 H12 H 0.706480280 0.455691700 0.264849870 H13 H 0.768047640 0.450616120 0.672645180 H14 H 0.728920310 0.263606260 0.671188780 #END data_TH5_00741 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.6576 _cell_length_b 17.2765 _cell_length_c 17.2715 _cell_angle_alpha 90.0 _cell_angle_beta 63.1062 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.428572130 0.670051110 0.794814730 C2 C 0.295266160 0.513724420 1.011744920 C3 C 0.651201990 0.632353480 0.653450550 C4 C 0.716815060 0.578683000 0.586187340 C5 C 0.315129020 0.551693810 0.872654550 C6 C 0.645434590 0.511311780 0.583686340 C7 C 0.366641360 0.581096130 1.014248110 C8 C 0.508368500 0.497539480 0.648447200 C9 C 0.292280310 0.686873510 0.788991140 C10 C 0.412419520 0.633993740 0.945367030 C11 C 0.296466410 0.545365800 0.790187290 C12 C 0.444396110 0.550812290 0.714600910 C13 C 0.111125520 0.764404080 0.780873440 C14 C 0.515904580 0.618306060 0.717105440 C15 C 0.238167140 0.758999450 0.786215470 C16 C 0.386636310 0.619186440 0.875161070 C17 C 0.269588370 0.499177540 0.940358990 C18 C 0.095323690 0.624189050 0.781220550 C19 C 0.220767320 0.619380640 0.786488840 C20 C 0.039739490 0.697033600 0.778378550 C21 C -0.150320450 0.773795990 0.769884110 C22 C -0.072122650 0.847597470 0.772620320 C23 C 0.349479900 0.545119480 1.157746580 C24 C 0.271301480 0.471311830 1.155000800 C25 C 0.849204170 0.467304930 0.448636100 C26 C 0.927402790 0.541104630 0.451379810 N1 N 0.853019100 0.590020060 0.520431690 N2 N 0.714747240 0.459512170 0.515587310 N3 N 0.051990510 0.835641790 0.777893200 N4 N -0.086297600 0.705134870 0.773063600 N5 N 0.389897850 0.593220010 1.086532750 N6 N 0.251623710 0.462715530 1.081687420 O1 O -0.116625670 0.911364350 0.770305520 O2 O -0.259957160 0.776078170 0.765274220 O3 O 0.373537780 0.559686720 1.218098250 O4 O 0.230242180 0.424383330 1.213059610 O5 O 0.902189910 0.419708340 0.391791950 O6 O 1.045544080 0.554989510 0.396826460 H1 H 0.484073510 0.722437110 0.796761830 H2 H 0.707381330 0.684325030 0.654782480 H3 H 0.454039630 0.445203980 0.645908900 H4 H 0.467584470 0.685970520 0.947944230 H5 H 0.240963180 0.492978400 0.788246700 H6 H 0.292594120 0.811508850 0.788109460 H7 H 0.214238380 0.446850600 0.939064120 H8 H 0.039228490 0.572393940 0.779253250 H9 H 0.441302970 0.641621680 1.089262500 H10 H 0.199953290 0.413811340 1.080797990 H11 H -0.139044960 0.656998710 0.771203870 H12 H 0.102335180 0.884806540 0.779647670 H13 H 0.905905260 0.638402930 0.521377270 H14 H 0.664536760 0.410597450 0.512914210 #END data_TH5_00742 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.5355 _cell_length_b 18.4613 _cell_length_c 51.0804 _cell_angle_alpha 90.0 _cell_angle_beta 151.8134 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.294130950 0.737726770 0.095687150 C2 C 0.293231560 0.527840210 0.058711430 C3 C 0.075567230 0.757205880 0.076603570 C4 C 0.023133780 0.736127890 0.087801010 C5 C 0.376996370 0.609556860 0.115815060 C6 C 0.115602230 0.679823910 0.125340250 C7 C 0.200769080 0.584143780 0.021173260 C8 C 0.260596690 0.644537680 0.151719880 C9 C 0.496963390 0.753435350 0.153835010 C10 C 0.196677850 0.653555680 0.031159350 C11 C 0.465263910 0.633523420 0.165161360 C12 C 0.311449840 0.665682110 0.140426980 C13 C 0.776512450 0.821040830 0.225981990 C14 C 0.218816590 0.722088860 0.102820750 C15 C 0.589311920 0.815107250 0.170831020 C16 C 0.284363110 0.665961930 0.078208450 C17 C 0.381707110 0.540887320 0.106277240 C18 C 0.774349880 0.702439060 0.245946950 C19 C 0.589601570 0.697028550 0.191441930 C20 C 0.868984370 0.764735280 0.263520420 C21 C 1.161456290 0.831788830 0.339645200 C22 C 1.060158500 0.893468020 0.298522930 C23 C 0.110132390 0.502550420 -0.039438940 C24 C 0.211408580 0.440869530 0.001680590 C25 C -0.081811690 0.691645440 0.111602340 C26 C -0.183116640 0.753320460 0.070476190 N1 N -0.120295650 0.769708480 0.062510290 N2 N 0.058825300 0.660639310 0.135227990 N3 N 0.876062820 0.882014420 0.245261210 N4 N 1.055196020 0.772940730 0.317978250 N5 N 0.114659330 0.568719980 -0.025594210 N6 N 0.293784860 0.459654030 0.047124590 O1 O 1.136910380 0.947956880 0.312086690 O2 O 1.322592570 0.834897800 0.387470320 O3 O 0.032361040 0.493445980 -0.080851960 O4 O 0.217994320 0.380375140 -0.005478000 O5 O -0.122981930 0.671930690 0.122309920 O6 O -0.308699940 0.784984490 0.046915710 H1 H 0.222231240 0.781506310 0.066497380 H2 H 0.003089650 0.800857500 0.047476310 H3 H 0.331272530 0.601016390 0.180708980 H4 H 0.124710530 0.696763680 0.001836660 H5 H 0.537161100 0.589740350 0.194348800 H6 H 0.519015000 0.859005420 0.142104090 H7 H 0.452904880 0.496925850 0.135074290 H8 H 0.847220090 0.659163210 0.275337530 H9 H 0.047342160 0.608838620 -0.053078200 H10 H 0.359997260 0.418454070 0.073854080 H11 H 1.123824140 0.732730630 0.345564800 H12 H 0.811140620 0.923120570 0.218630340 H13 H -0.188385580 0.810453290 0.035295870 H14 H 0.124296270 0.620072250 0.162234820 #END data_TH5_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 12.6378 _cell_length_b 16.0226 _cell_length_c 16.3613 _cell_angle_alpha 90.0 _cell_angle_beta 123.8441 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.785213810 0.812670200 0.366944770 C2 C 1.178145960 0.759564310 0.481292560 C3 C 0.612541650 0.729950260 0.212210320 C4 C 0.560218810 0.652157030 0.169597880 C5 C 0.977672290 0.727164670 0.458826110 C6 C 0.612868140 0.578941860 0.224791600 C7 C 1.125499600 0.832780480 0.426102480 C8 C 0.717897440 0.583443180 0.322654220 C9 C 0.781548000 0.810442310 0.458740930 C10 C 0.998037150 0.853123600 0.387121470 C11 C 0.882654510 0.677169950 0.469093270 C12 C 0.768949140 0.660478610 0.364134930 C13 C 0.737181630 0.859668850 0.575600060 C14 C 0.716203020 0.733826230 0.308842020 C15 C 0.733222800 0.871457800 0.489073690 C16 C 0.924929560 0.800512090 0.403534220 C17 C 1.103388440 0.706612310 0.497563780 C18 C 0.838587530 0.724957320 0.599524400 C19 C 0.834296730 0.737096180 0.514036930 C20 C 0.789838580 0.786456860 0.630797790 C21 C 0.746558330 0.833766910 0.753828850 C22 C 0.688879070 0.913968830 0.693363990 C23 C 1.329689160 0.869613770 0.446696060 C24 C 1.387358780 0.789403320 0.507147840 C25 C 0.454570850 0.491330920 0.083835410 C26 C 0.396902020 0.571535060 0.023370440 N1 N 0.455784090 0.644741870 0.072516190 N2 N 0.557773720 0.502913880 0.179432780 N3 N 0.689800530 0.919175580 0.609456030 N4 N 0.791809550 0.777354200 0.716384250 N5 N 1.203352230 0.883617920 0.411753740 N6 N 1.305338540 0.741792430 0.518671540 O1 O 0.645948560 0.968356960 0.717894110 O2 O 0.751660240 0.821331700 0.828722880 O3 O 1.391020590 0.916797670 0.431115530 O4 O 1.496731350 0.769756360 0.541920980 O5 O 0.412215770 0.423185990 0.049724060 O6 O 0.306509030 0.570210660 -0.061119680 H1 H 0.744278350 0.869601270 0.324029170 H2 H 0.571064810 0.786251100 0.168844420 H3 H 0.757936210 0.526390790 0.364737500 H4 H 0.958205520 0.909948680 0.344498970 H5 H 0.923599210 0.620240640 0.512010510 H6 H 0.692256070 0.928358900 0.446882320 H7 H 1.145068590 0.650085640 0.540394730 H8 H 0.879147240 0.668510580 0.642791930 H9 H 1.166662800 0.936705860 0.372051750 H10 H 1.344680870 0.689132780 0.558672510 H11 H 0.829534820 0.724810310 0.757016240 H12 H 0.651489580 0.972373880 0.570374020 H13 H 0.416742290 0.697071050 0.031731130 H14 H 0.594760830 0.449501230 0.218364420 #END data_TH5_00744 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 13.9248 _cell_length_b 19.0958 _cell_length_c 21.4132 _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 0.708314170 0.407787650 0.067188880 C2 C 0.561996670 0.217000420 0.116402260 C3 C 0.880370840 0.426365520 0.111696210 C4 C 0.975141420 0.402118920 0.115760030 C5 C 0.678711810 0.282049230 0.057298750 C6 C 1.002267330 0.340680180 0.084573300 C7 C 0.534867980 0.278438630 0.147587430 C8 C 0.934650520 0.303422770 0.049291840 C9 C 0.693855590 0.412259560 -0.003463230 C10 C 0.580130100 0.342018650 0.133410540 C11 C 0.758515460 0.294081420 0.009471310 C12 C 0.841267830 0.327721580 0.045532590 C13 C 0.649489720 0.464388870 -0.101574100 C14 C 0.814093390 0.389272150 0.076774670 C15 C 0.658298250 0.468826570 -0.036507530 C16 C 0.651535890 0.343598300 0.088541290 C17 C 0.634415470 0.219075320 0.071005230 C18 C 0.712567340 0.345884110 -0.098913040 C19 C 0.721027080 0.350708870 -0.034706530 C20 C 0.676608970 0.402948910 -0.132760710 C21 C 0.632158130 0.453809270 -0.235349950 C22 C 0.602446910 0.521113180 -0.201186100 C23 C 0.413275080 0.214265560 0.209960140 C24 C 0.442999990 0.146960240 0.175801670 C25 C 1.169534610 0.351035590 0.123314500 C26 C 1.139817130 0.418336360 0.157482450 N1 N 1.044754320 0.437499430 0.150325060 N2 N 1.097300990 0.318483740 0.089913240 N3 N 0.614087330 0.519858280 -0.137106940 N4 N 0.666618020 0.400838710 -0.197519750 N5 N 0.462496130 0.273940240 0.192403640 N6 N 0.515041940 0.154927440 0.131990010 O1 O 0.571177480 0.571359910 -0.228701670 O2 O 0.625657400 0.447989110 -0.291328470 O3 O 0.351211970 0.214595320 0.249323560 O4 O 0.405710070 0.091214700 0.186712090 O5 O 1.250439640 0.328476080 0.125707090 O6 O 1.195961000 0.451843780 0.188346860 H1 H 0.687219330 0.455560000 0.091438930 H2 H 0.860114420 0.473986180 0.136015950 H3 H 0.956390330 0.255921380 0.025330830 H4 H 0.558594100 0.389278360 0.157825110 H5 H 0.779604550 0.246306260 -0.014776450 H6 H 0.637100560 0.516628110 -0.012817170 H7 H 0.654875300 0.171215650 0.047134640 H8 H 0.733354930 0.298562560 -0.123506210 H9 H 0.442130380 0.317876830 0.215312440 H10 H 0.533863250 0.110129870 0.109862020 H11 H 0.685911870 0.356818020 -0.220691250 H12 H 0.594202610 0.564570050 -0.115235580 H13 H 1.026229610 0.481945930 0.173112350 H14 H 1.117957170 0.274201210 0.067653070 #END data_TH5_00745 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 21.2863 _cell_length_b 15.0977 _cell_length_c 10.8626 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.424914750 0.329917070 0.539245120 C2 C 0.286354010 0.320403110 0.827657250 C3 C 0.539001920 0.373485120 0.600589310 C4 C 0.592402960 0.354278270 0.671136980 C5 C 0.374087830 0.259975410 0.716189420 C6 C 0.592767070 0.280459520 0.749411100 C7 C 0.285987970 0.394219940 0.749381790 C8 C 0.539730000 0.225772200 0.757222230 C9 C 0.414628290 0.242660520 0.470771270 C10 C 0.330044070 0.400733810 0.653962150 C11 C 0.425587810 0.193299680 0.684109030 C12 C 0.487222610 0.245212650 0.687276340 C13 C 0.396777580 0.147058980 0.297109550 C14 C 0.486858310 0.319163820 0.608858860 C15 C 0.405597920 0.232178680 0.345535070 C16 C 0.373722240 0.333926640 0.637774160 C17 C 0.330775560 0.253018640 0.810596990 C18 C 0.406319400 0.084465850 0.502163260 C19 C 0.414990670 0.168708130 0.549187030 C20 C 0.397137220 0.073240690 0.375383550 C21 C 0.378761560 -0.028757450 0.200041250 C22 C 0.378365340 0.052107640 0.114296020 C23 C 0.195527110 0.459953340 0.860600720 C24 C 0.195931730 0.379092700 0.946356760 C25 C 0.701570450 0.313215430 0.817297180 C26 C 0.701169660 0.394085120 0.731558140 N1 N 0.646191040 0.406859910 0.666274970 N2 N 0.646896360 0.263864140 0.817904300 N3 N 0.387482600 0.132804870 0.171609330 N4 N 0.388176860 -0.010191920 0.323238810 N5 N 0.240960970 0.459669180 0.769731910 N6 N 0.241666410 0.316672600 0.921355040 O1 O 0.370602750 0.045129890 0.004633880 O2 O 0.371340260 -0.103105490 0.161811490 O3 O 0.158008390 0.519318870 0.872334750 O4 O 0.158755310 0.371096120 1.029545650 O5 O 0.746650190 0.294522180 0.879528150 O6 O 0.745913140 0.442772660 0.722366190 H1 H 0.424629900 0.387316620 0.478381750 H2 H 0.539206570 0.430788920 0.540280240 H3 H 0.540497730 0.168791850 0.818103200 H4 H 0.329357880 0.458155960 0.593884650 H5 H 0.425868440 0.135902500 0.744976780 H6 H 0.405237320 0.288882390 0.284142530 H7 H 0.330652720 0.196152300 0.871701730 H8 H 0.406514670 0.026882790 0.561956700 H9 H 0.240114310 0.513372460 0.713940870 H10 H 0.241352020 0.263767160 0.978620410 H11 H 0.388321290 -0.064132390 0.378610570 H12 H 0.387099840 0.185479010 0.113934870 H13 H 0.646624250 0.460407600 0.610177300 H14 H 0.647858890 0.210792620 0.874844570 #END data_TH5_00746 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 22.0746 _cell_length_b 12.8562 _cell_length_c 20.679 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.936190510 0.838846960 0.284216770 C2 C 0.769039890 0.933533640 0.194544730 C3 C 0.996505330 0.979130080 0.348169460 C4 C 0.997333820 1.050606710 0.399317570 C5 C 0.828604070 0.883965670 0.286947490 C6 C 0.946363130 1.061878100 0.439139410 C7 C 0.820009210 0.922259040 0.154722400 C8 C 0.894510160 1.001687130 0.427853560 C9 C 0.918861150 0.738181240 0.318934850 C10 C 0.875579560 0.891619550 0.181364250 C11 C 0.841857620 0.859707110 0.357915030 C12 C 0.894077350 0.931330120 0.377264300 C13 C 0.926162620 0.558040060 0.349394240 C14 C 0.945140630 0.920036870 0.337371290 C15 C 0.947969990 0.643238930 0.314123220 C16 C 0.879665970 0.872673070 0.247053570 C17 C 0.773584840 0.914178890 0.261052040 C18 C 0.845972650 0.665788540 0.393802270 C19 C 0.867796900 0.749471390 0.358827000 C20 C 0.875189680 0.569308650 0.389212520 C21 C 0.880334370 0.384156560 0.422478310 C22 C 0.936171750 0.371811380 0.378857270 C23 C 0.760993530 0.972802870 0.057608850 C24 C 0.705159150 0.985163240 0.101234160 C25 C 0.997770830 1.197016760 0.504843890 C26 C 1.053605530 1.184675200 0.461217310 N1 N 1.047922800 1.112084230 0.412306540 N2 N 0.949185530 1.133920220 0.489446280 N3 N 0.953803810 0.460655180 0.346290880 N4 N 0.855060060 0.482483390 0.423422970 N5 N 0.813414630 0.942324890 0.088838490 N6 N 0.714679020 0.964156370 0.165978570 O1 O 0.962558250 0.289992150 0.373636160 O2 O 0.860208920 0.312627350 0.453606910 O3 O 0.758877410 0.988733790 0.000120410 O4 O 0.656527850 1.011404300 0.080092630 O5 O 0.996737120 1.257757490 0.549351510 O6 O 1.099087570 1.235141370 0.469373880 H1 H 0.975822870 0.830081840 0.253251090 H2 H 1.036203160 0.971003360 0.317629390 H3 H 0.855293750 1.011015490 0.458964310 H4 H 0.914761430 0.883123660 0.150112050 H5 H 0.802222470 0.868473650 0.388876500 H6 H 0.987462500 0.633686420 0.283439510 H7 H 0.733853370 0.923130650 0.291452850 H8 H 0.806547200 0.673682180 0.424765270 H9 H 0.849826350 0.934506520 0.059469720 H10 H 0.677478590 0.972629140 0.194125430 H11 H 0.818301230 0.489427770 0.452381260 H12 H 0.990659040 0.451321840 0.317734600 H13 H 1.085073240 1.104821610 0.383954260 H14 H 0.912723920 1.142928700 0.518612270 #END data_TH5_00747 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 31.194 _cell_length_b 11.5288 _cell_length_c 16.7181 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.576839930 0.741701790 0.687666120 C2 C 0.594356300 0.758077390 0.942851200 C3 C 0.641663030 0.798951580 0.597947430 C4 C 0.684232950 0.777469070 0.575668420 C5 C 0.604039110 0.666768220 0.814747120 C6 C 0.707263200 0.687479290 0.612182460 C7 C 0.571324910 0.848064630 0.906338610 C8 C 0.687748100 0.618880490 0.671015260 C9 C 0.556229390 0.622761500 0.675257170 C10 C 0.564669630 0.847108900 0.823451120 C11 C 0.619462220 0.575156570 0.755244340 C12 C 0.645721210 0.640680780 0.692648180 C13 C 0.504335110 0.484745900 0.627629230 C14 C 0.622649050 0.730831720 0.656066960 C15 C 0.518986410 0.599338820 0.633384610 C16 C 0.580967010 0.756919430 0.778168090 C17 C 0.610756740 0.667034920 0.896516560 C18 C 0.565067340 0.419267740 0.706457010 C19 C 0.579300270 0.532608890 0.711839650 C20 C 0.527363380 0.394756910 0.664147600 C21 C 0.474953220 0.248282440 0.616755750 C22 C 0.449725930 0.346862080 0.576753870 C23 C 0.560257860 0.946383140 1.036680000 C24 C 0.585491590 0.847809840 1.076677770 C25 C 0.771824520 0.731363150 0.531035400 C26 C 0.746596770 0.829949470 0.491040270 N1 N 0.704918330 0.843529270 0.517443500 N2 N 0.749531470 0.669208530 0.588176830 N3 N 0.467002430 0.456391680 0.586150240 N4 N 0.511610850 0.282070060 0.656894560 N5 N 0.555593560 0.936872270 0.954743070 N6 N 0.600205100 0.762549960 1.025473800 O1 O 0.417121240 0.329216990 0.539805070 O2 O 0.463369780 0.148507990 0.613120800 O3 O 0.545626040 1.026261020 1.074558900 O4 O 0.591887250 0.845570780 1.147878240 O5 O 0.808541870 0.710210030 0.513485990 O6 O 0.762297340 0.890939980 0.440175280 H1 H 0.558931610 0.811675620 0.659275660 H2 H 0.624118110 0.868825780 0.569309670 H3 H 0.705859890 0.549435730 0.698911540 H4 H 0.546797490 0.917191610 0.795776260 H5 H 0.637369820 0.505186360 0.783640610 H6 H 0.500920990 0.668365260 0.604895960 H7 H 0.628539440 0.597792330 0.925372540 H8 H 0.582654480 0.348971740 0.734507980 H9 H 0.538896140 1.002456220 0.929224330 H10 H 0.616774220 0.698171900 1.052687610 H11 H 0.527897290 0.216170770 0.682946440 H12 H 0.450027140 0.520462700 0.559468350 H13 H 0.688697650 0.908834660 0.490551160 H14 H 0.766571350 0.604536860 0.614013050 #END data_TH5_00748 loop_ _symmetry_equiv_pos_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 18.6159 _cell_length_b 14.1519 _cell_length_c 12.5577 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.440381910 0.742332780 0.380441440 C2 C 0.239569820 0.706883520 0.545730130 C3 C 0.530882980 0.602221200 0.385576950 C4 C 0.544719980 0.507223770 0.361726510 C5 C 0.318571050 0.679416890 0.397347020 C6 C 0.491752140 0.451870570 0.312691540 C7 C 0.292535740 0.762239100 0.594763680 C8 C 0.424891350 0.491456030 0.287458820 C9 C 0.417318000 0.780917910 0.272008870 C10 C 0.358907540 0.776120440 0.544511230 C11 C 0.342352680 0.639890110 0.289692500 C12 C 0.411683450 0.585271610 0.311280700 C13 C 0.416265730 0.886934690 0.122291160 C14 C 0.464747560 0.640725350 0.360402350 C15 C 0.443284400 0.861155300 0.222304300 C16 C 0.371633480 0.734870600 0.446470190 C17 C 0.252917140 0.665350580 0.446389670 C18 C 0.337288950 0.750399250 0.124188170 C19 C 0.364252360 0.725466860 0.222886380 C20 C 0.363294530 0.831585960 0.073259040 C21 C 0.359736810 0.938267450 -0.083364570 C22 C 0.417762640 0.998901490 -0.029650220 C23 C 0.213575450 0.793159450 0.749998900 C24 C 0.155554910 0.732511570 0.696288390 C25 C 0.571699540 0.311661760 0.311790920 C26 C 0.629721700 0.372297210 0.365514630 N1 N 0.610447850 0.464928440 0.385413060 N2 N 0.507841890 0.357700970 0.290427500 N3 N 0.440573260 0.967097660 0.068743760 N4 N 0.337958000 0.859880620 -0.026236880 N5 N 0.276938210 0.802193580 0.693581080 N6 N 0.174333880 0.694969500 0.598592440 O1 O 0.441506030 1.069303060 -0.070980550 O2 O 0.335147760 0.958144910 -0.169452620 O3 O 0.204093820 0.830109170 0.835498690 O4 O 0.097738240 0.718924210 0.737046190 O5 O 0.581577340 0.229592450 0.290033270 O6 O 0.687937390 0.340742970 0.388526160 H1 H 0.481566780 0.785375320 0.418570890 H2 H 0.572254780 0.644456980 0.423538370 H3 H 0.384256850 0.447991370 0.249508870 H4 H 0.399545850 0.819095530 0.583153920 H5 H 0.301164050 0.596849390 0.251569300 H6 H 0.484285330 0.904489650 0.259571550 H7 H 0.211549960 0.622628970 0.409113600 H8 H 0.296277970 0.708042170 0.085543800 H9 H 0.314662600 0.842352820 0.729969270 H10 H 0.135563510 0.655173990 0.564165730 H11 H 0.299701550 0.820612040 -0.062639270 H12 H 0.478814990 1.007773740 0.103163170 H13 H 0.649224090 0.504012200 0.420846560 H14 H 0.470122290 0.316842220 0.255030390 #END data_TH5_00749 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 13.0902 _cell_length_b 17.0729 _cell_length_c 14.7804 _cell_angle_alpha 90.0 _cell_angle_beta 67.3888 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.831639350 0.787382170 0.559920970 C2 C 0.821681110 0.817281270 0.852421850 C3 C 1.024095340 0.763598180 0.420250010 C4 C 1.118779530 0.716478990 0.382279620 C5 C 0.836237660 0.737872310 0.713559810 C6 C 1.127957210 0.649198450 0.432997990 C7 C 0.812499450 0.884561270 0.801706060 C8 C 1.042462090 0.628968180 0.521741010 C9 C 0.739454290 0.727994170 0.573709480 C10 C 0.815242560 0.878228190 0.706277480 C11 C 0.848624170 0.662865450 0.653787580 C12 C 0.949302130 0.675802510 0.558694680 C13 C 0.575309110 0.675272660 0.560552920 C14 C 0.940106890 0.743203790 0.507883600 C15 C 0.653489880 0.735500420 0.541823040 C16 C 0.827042140 0.805274020 0.662751250 C17 C 0.833613420 0.743594630 0.807765430 C18 C 0.671846080 0.600874030 0.643320920 C19 C 0.748645660 0.660592970 0.624522790 C20 C 0.584481540 0.607994620 0.611276990 C21 C 0.415723670 0.550498560 0.600079630 C22 C 0.405673420 0.624200030 0.544516670 C23 C 0.797040230 0.969561940 0.942477620 C24 C 0.807108780 0.895859130 0.998032270 C25 C 1.312573380 0.618515400 0.305916510 C26 C 1.302523260 0.692222140 0.250360500 N1 N 1.205829490 0.734376820 0.294279580 N2 N 1.223609420 0.604046120 0.392528290 N3 N 0.487085610 0.679873870 0.530034870 N4 N 0.504851830 0.549547470 0.628298440 N5 N 0.800759930 0.956654970 0.848962030 N6 N 0.818536140 0.826324120 0.947208510 O1 O 0.331619410 0.632486450 0.515752240 O2 O 0.350054180 0.497377960 0.617589760 O3 O 0.786629850 1.034034550 0.978465980 O4 O 0.805100570 0.898928740 1.080299860 O5 O 1.392823370 0.576480130 0.275600220 O6 O 1.374405090 0.711599170 0.173763490 H1 H 0.824501260 0.839698500 0.520486150 H2 H 1.017811610 0.815556290 0.380408720 H3 H 1.050390850 0.576763990 0.560424420 H4 H 0.808071740 0.930676420 0.667656470 H5 H 0.855760740 0.610552580 0.693228900 H6 H 0.645633660 0.787338630 0.502496250 H7 H 0.840648980 0.691877600 0.847667110 H8 H 0.678190120 0.548551560 0.682527540 H9 H 0.794028170 1.005764940 0.813259080 H10 H 0.825073920 0.778263610 0.984749360 H11 H 0.510390340 0.500612890 0.664836300 H12 H 0.479369240 0.728111200 0.493324290 H13 H 1.200393680 0.782791940 0.256828960 H14 H 1.231424270 0.555285370 0.428321550 #END data_TH5_00750 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.4024 _cell_length_b 26.4365 _cell_length_c 19.125 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.747510620 0.850688420 0.027548420 C2 C 0.845733230 0.928281030 -0.159836070 C3 C 0.896744130 0.805723810 0.100293730 C4 C 0.992940850 0.810097950 0.138239860 C5 C 0.828464060 0.921927090 -0.034869850 C6 C 1.042579720 0.857424640 0.145760560 C7 C 0.796091470 0.880955680 -0.167357530 C8 C 0.996075670 0.900426240 0.115341250 C9 C 0.675608450 0.889456390 0.064187910 C10 C 0.762516040 0.854041110 -0.108113530 C11 C 0.839377950 0.938276900 0.041466150 C12 C 0.901125190 0.895769930 0.077973790 C13 C 0.516815620 0.921413770 0.121320200 C14 C 0.851395450 0.848357860 0.070440720 C15 C 0.572064110 0.881633160 0.088752300 C16 C 0.778734910 0.874515620 -0.042404620 C17 C 0.861851650 0.948744020 -0.093062650 C18 C 0.671386500 0.976336710 0.103794990 C19 C 0.725335080 0.936869370 0.071720090 C20 C 0.566450640 0.968741380 0.128836760 C21 C 0.405100860 1.003895120 0.188085640 C22 C 0.350726390 0.952050240 0.179849290 C23 C 0.811547190 0.885295370 -0.296523770 C24 C 0.865937570 0.937137080 -0.288283950 C25 C 1.190822030 0.820199440 0.215980590 C26 C 1.136448930 0.768354220 0.207737160 N1 N 1.042032350 0.768338430 0.169369290 N2 N 1.138191040 0.860016240 0.183937070 N3 N 0.412350140 0.915554000 0.147004410 N4 N 0.508499370 1.007235290 0.161562650 N5 N 0.781684000 0.862050990 -0.234770180 N6 N 0.877837970 0.953728430 -0.220200570 O1 O 0.260471580 0.944037880 0.200732820 O2 O 0.360153290 1.039072280 0.215841840 O3 O 0.796238270 0.866427510 -0.353142660 O4 O 0.895954770 0.961457120 -0.338037280 O5 O 1.273721390 0.825490710 0.248244350 O6 O 1.174053870 0.730450420 0.233126920 H1 H 0.708911660 0.813888960 0.021698850 H2 H 0.858967850 0.768911950 0.094785850 H3 H 1.035154570 0.936885410 0.121474230 H4 H 0.724170850 0.817434630 -0.114511590 H5 H 0.877976920 0.975076820 0.047310100 H6 H 0.532909860 0.845143280 0.083196620 H7 H 0.900355410 0.985409740 -0.087816310 H8 H 0.709077870 1.013120620 0.109875570 H9 H 0.745945970 0.827918990 -0.241028660 H10 H 0.913803680 0.987945340 -0.215595040 H11 H 0.543291450 1.041623060 0.167372390 H12 H 0.375451310 0.881589740 0.141950310 H13 H 1.007133270 0.733907240 0.164378710 H14 H 1.174977830 0.893937810 0.189815760 #END data_TH5_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 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 42.0613 _cell_length_b 14.8115 _cell_length_c 12.3553 _cell_angle_alpha 90.0 _cell_angle_beta 59.921 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.109264990 0.262024610 0.639866720 C2 C 0.191584840 0.116764570 0.679094660 C3 C 0.115535130 0.436862870 0.618896510 C4 C 0.136800040 0.511290660 0.551355200 C5 C 0.170475960 0.196443810 0.557273140 C6 C 0.171039650 0.498003560 0.443484420 C7 C 0.157345260 0.130048270 0.786964260 C8 C 0.184050610 0.410275090 0.403044490 C9 C 0.106634540 0.208892240 0.538572230 C10 C 0.129547740 0.176882630 0.779581160 C11 C 0.172632970 0.237433070 0.440229170 C12 C 0.162886680 0.337197760 0.470263650 C13 C 0.077344600 0.127728840 0.443659330 C14 C 0.128584850 0.350508890 0.578328000 C15 C 0.074991940 0.175300780 0.545458900 C16 C 0.136174740 0.209753560 0.665338090 C17 C 0.198064070 0.150298880 0.563723830 C18 C 0.143506280 0.148703600 0.329611730 C19 C 0.140936180 0.195577920 0.430507680 C20 C 0.111584190 0.114435940 0.335792000 C21 C 0.082995240 0.030162840 0.232905430 C22 C 0.045487380 0.044721850 0.351071250 C23 C 0.177498780 0.048520250 0.917579860 C24 C 0.215008570 0.033975460 0.799413380 C25 C 0.181115020 0.663112340 0.410654460 C26 C 0.143608100 0.677667730 0.528828510 N1 N 0.124942600 0.599724970 0.588167320 N2 N 0.191269620 0.573986690 0.379208360 N3 N 0.046310110 0.092467960 0.445727480 N4 N 0.112637610 0.066714710 0.236774040 N5 N 0.152110110 0.095529140 0.899742550 N6 N 0.218435610 0.069789830 0.690783170 O1 O 0.017383780 0.016246680 0.359937090 O2 O 0.086138930 -0.010427390 0.143318470 O3 O 0.170868530 0.020643570 1.018607660 O4 O 0.239630200 -0.006008960 0.801995880 O5 O 0.200229350 0.725486660 0.350016770 O6 O 0.131475690 0.752168720 0.566653280 H1 H 0.082641350 0.272354110 0.723745250 H2 H 0.089067220 0.447888540 0.702273880 H3 H 0.210593730 0.400730400 0.319418750 H4 H 0.103140260 0.186801270 0.863646020 H5 H 0.199257470 0.227099390 0.356355910 H6 H 0.048351730 0.185217340 0.628523660 H7 H 0.224666290 0.139644910 0.480780530 H8 H 0.169876630 0.138038740 0.245674880 H9 H 0.127523770 0.104590910 0.978443510 H10 H 0.243301390 0.059672860 0.613692010 H11 H 0.137168600 0.056581260 0.158248390 H12 H 0.021390570 0.101523490 0.522997360 H13 H 0.100273880 0.610385880 0.665896700 H14 H 0.216049990 0.565458710 0.301135740 #END data_TH5_00752 loop_ _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 10.928 _cell_length_b 13.4047 _cell_length_c 18.3282 _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 0.755563160 0.322032040 0.658170420 C2 C 0.939911500 0.387080390 0.860236460 C3 C 0.876981400 0.223282420 0.559636310 C4 C 0.939680080 0.135745470 0.540965450 C5 C 0.833814080 0.276330950 0.778616880 C6 C 0.950980170 0.058282050 0.591903420 C7 C 0.928608260 0.464544630 0.809300550 C8 C 0.899596810 0.068275840 0.661566030 C9 C 0.632033720 0.280992860 0.683273960 C10 C 0.869450600 0.447509910 0.742625410 C11 C 0.776476870 0.178670020 0.752442980 C12 C 0.837871370 0.154925100 0.679541770 C13 C 0.412817900 0.266999660 0.689281430 C14 C 0.826548730 0.232527700 0.628511200 C15 C 0.517704940 0.312790330 0.660779120 C16 C 0.822492870 0.353934400 0.727588030 C17 C 0.892067160 0.292497600 0.844553670 C18 C 0.540314290 0.157791790 0.762713160 C19 C 0.643353380 0.203391700 0.734306180 C20 C 0.424116690 0.189541280 0.740223030 C21 C 0.198686570 0.171484580 0.748793010 C22 C 0.186309180 0.256339360 0.692990650 C23 C 1.037418940 0.582335120 0.891055710 C24 C 1.049811380 0.497472480 0.946852060 C25 C 1.068154320 -0.045092020 0.504054360 C26 C 1.055783810 0.039769600 0.448255770 N1 N 0.992231850 0.122601140 0.472317570 N2 N 1.014123940 -0.027455490 0.570991360 N3 N 0.295441380 0.296176140 0.668459270 N4 N 0.317329060 0.146130090 0.767143000 N5 N 0.977562730 0.557428850 0.827186990 N6 N 0.999449130 0.407372970 0.925859310 O1 O 0.087845230 0.285759200 0.672283270 O2 O 0.110535320 0.130199550 0.774565070 O3 O 1.077395290 0.664799490 0.902578400 O4 O 1.100125280 0.509231860 1.004856220 O5 O 1.121497560 -0.121589140 0.490027330 O6 O 1.098831570 0.033978030 0.387743370 H1 H 0.746776380 0.382267220 0.618564010 H2 H 0.868751200 0.282800830 0.519801010 H3 H 0.908867700 0.007866170 0.700594280 H4 H 0.861193210 0.507985010 0.703570470 H5 H 0.785267550 0.118439990 0.792053270 H6 H 0.507949180 0.372687620 0.621372140 H7 H 0.901301340 0.233042800 0.884361640 H8 H 0.548051840 0.097767410 0.802175880 H9 H 0.970097400 0.614102150 0.790946050 H10 H 1.008316510 0.352164070 0.963180900 H11 H 0.324035030 0.090099130 0.803966510 H12 H 0.285829070 0.352024250 0.631716300 H13 H 0.984837650 0.177904960 0.434956850 H14 H 1.023038540 -0.084034530 0.607194850 #END data_TH5_00753 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 24.799 _cell_length_b 24.799 _cell_length_c 19.9441 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.396716820 0.487524080 0.141565750 C2 C 0.463496820 0.507303570 0.339296480 C3 C 0.457928120 0.443669940 0.050657540 C4 C 0.488026170 0.398734390 0.030318520 C5 C 0.423971690 0.453680250 0.251630890 C6 C 0.490905200 0.353015820 0.071498980 C7 C 0.460616250 0.553022370 0.298117780 C8 C 0.463690670 0.352185670 0.133062270 C9 C 0.341534570 0.462362460 0.155260970 C10 C 0.439244630 0.548888530 0.233282610 C11 C 0.402045230 0.402912370 0.217779960 C12 C 0.434078660 0.396710240 0.152751640 C13 C 0.245177620 0.452495200 0.148845640 C14 C 0.431193530 0.442511040 0.111496100 C15 C 0.292325220 0.480331910 0.131486730 C16 C 0.421087060 0.499481340 0.210377030 C17 C 0.445007860 0.457401320 0.315685620 C18 C 0.298084690 0.388851550 0.213895690 C19 C 0.344418260 0.416562300 0.196517990 C20 C 0.248055790 0.406779040 0.190029710 C21 C 0.148870130 0.394464960 0.185338090 C22 C 0.145717060 0.444546220 0.140224670 C23 C 0.501212300 0.610438760 0.386560400 C24 C 0.504372490 0.560353920 0.431668500 C25 C 0.549635140 0.305758410 -0.010240730 C26 C 0.546484730 0.355843090 -0.055349860 N1 N 0.515737260 0.397798520 -0.030496310 N2 N 0.521315340 0.309235770 0.049276020 N3 N 0.194563920 0.468892920 0.126248780 N4 N 0.200139260 0.380334990 0.206030730 N5 N 0.479476340 0.601839550 0.323662810 N6 N 0.485052010 0.513277270 0.403433580 O1 O 0.103390600 0.461225220 0.118686060 O2 O 0.109171810 0.369415450 0.201373970 O3 O 0.516709060 0.654110480 0.405103670 O4 O 0.522508150 0.562297080 0.487789340 O5 O 0.575153680 0.266288350 -0.026004000 O6 O 0.569383060 0.358102550 -0.108692110 H1 H 0.394477960 0.523074400 0.109546490 H2 H 0.455959590 0.478858960 0.018404720 H3 H 0.466182120 0.316593580 0.164566700 H4 H 0.437198580 0.584526550 0.201808880 H5 H 0.404285470 0.367364540 0.249803330 H6 H 0.289653600 0.515676060 0.099576000 H7 H 0.447417680 0.422257230 0.347967950 H8 H 0.299869140 0.353417450 0.245747880 H9 H 0.477655460 0.635209790 0.294507580 H10 H 0.487395080 0.480615930 0.433749240 H11 H 0.201579120 0.347255090 0.235725690 H12 H 0.191846470 0.501843370 0.096469760 H13 H 0.514041650 0.430526530 -0.060767660 H14 H 0.523773080 0.275931490 0.078475860 #END data_TH5_00754 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.123 _cell_length_b 10.4806 _cell_length_c 24.9047 _cell_angle_alpha 90.0 _cell_angle_beta 49.1832 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.137443890 0.775013200 0.718778040 C2 C 0.305999490 1.049785390 0.777649350 C3 C -0.018854040 0.860771010 0.689109450 C4 C -0.026671300 0.939331050 0.646161700 C5 C 0.309038530 0.941251990 0.691586140 C6 C 0.094857060 1.011303660 0.591793560 C7 C 0.184475540 0.977810890 0.832017140 C8 C 0.224327840 1.004794520 0.580317800 C9 C 0.270438560 0.692621130 0.663630050 C10 C 0.125121750 0.887028040 0.815859730 C11 C 0.362358880 0.908214720 0.618158580 C12 C 0.231099380 0.927018420 0.622953970 C13 C 0.409635920 0.499744060 0.608801270 C14 C 0.109352270 0.854913730 0.677419450 C15 C 0.278674760 0.561010040 0.663634570 C16 C 0.187292740 0.869149390 0.746052280 C17 C 0.368304350 1.031053800 0.707064690 C18 C 0.521861550 0.705027700 0.554846530 C19 C 0.392188950 0.764723590 0.609164730 C20 C 0.531167370 0.571715910 0.554435790 C21 C 0.680329440 0.376273180 0.495371570 C22 C 0.547198450 0.297431390 0.554928000 C23 C 0.175675200 1.086296970 0.923272760 C24 C 0.308793570 1.165151690 0.863714870 C25 C -0.039679720 1.101717050 0.557043180 C26 C -0.172813010 1.022881490 0.616605110 N1 N -0.153221020 0.948744220 0.655686000 N2 N 0.082194320 1.088166860 0.550368370 N3 N 0.423799670 0.367375680 0.606268650 N4 N 0.659226050 0.506796670 0.500956010 N5 N 0.126035420 0.999610300 0.901468720 N6 N 0.361451130 1.139026470 0.796150580 O1 O 0.550941780 0.182468800 0.556420410 O2 O 0.794976750 0.326993200 0.447240640 O3 O 0.118995490 1.099651540 0.984690420 O4 O 0.363007370 1.244213140 0.875513960 O5 O -0.042180760 1.170499770 0.518967090 O6 O -0.286237140 1.025993350 0.628157010 H1 H 0.042948150 0.719049480 0.761054170 H2 H -0.113554870 0.805441720 0.731050990 H3 H 0.317775350 1.060899600 0.538088280 H4 H 0.031031880 0.831815110 0.858343120 H5 H 0.456855190 0.964182610 0.575886230 H6 H 0.185236300 0.504407620 0.705467290 H7 H 0.462368260 1.087266730 0.665373940 H8 H 0.616581120 0.759854040 0.512510130 H9 H 0.038263240 0.948349340 0.941298470 H10 H 0.449185800 1.191722680 0.757458480 H11 H 0.747908050 0.557490490 0.461331810 H12 H 0.336962780 0.314124300 0.645167600 H13 H -0.241889740 0.897344670 0.694747010 H14 H 0.169048640 1.140703770 0.510902000 #END data_TH5_00755 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.9504 _cell_length_b 18.1312 _cell_length_c 21.3454 _cell_angle_alpha 123.6523 _cell_angle_beta 151.1045 _cell_angle_gamma 41.2936 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.066060600 0.161723730 0.362353850 C2 C -0.252168580 0.496120640 0.298168790 C3 C -0.012512780 0.145161950 0.434152770 C4 C -0.219480990 0.186231370 0.401865840 C5 C -0.337656810 0.367166620 0.228119910 C6 C -0.537507020 0.277311980 0.279035740 C7 C 0.065855960 0.405040390 0.420995890 C8 C -0.648896150 0.327420710 0.188366460 C9 C -0.063308910 0.130111250 0.235394340 C10 C 0.182079490 0.294387210 0.447213120 C11 C -0.522515130 0.330289110 0.135030290 C12 C -0.443017190 0.286361040 0.221035730 C13 C -0.053981910 0.010153350 0.107460520 C14 C -0.124416800 0.195114150 0.344086570 C15 C 0.100345070 0.025094570 0.233392080 C16 C -0.019058350 0.275922400 0.351170410 C17 C -0.454316070 0.476646580 0.201423520 C18 C -0.536024830 0.207352510 -0.012394230 C19 C -0.381908300 0.221357930 0.112341620 C20 C -0.372002210 0.101236050 -0.015369330 C21 C -0.377279000 -0.018154350 -0.152987660 C22 C -0.028899230 -0.117929920 -0.018432640 C23 C 0.168868010 0.533693560 0.498936510 C24 C -0.179523410 0.633473230 0.364387930 C25 C -0.650372990 0.272442670 0.332864490 C26 C -0.301985330 0.172673750 0.467425340 N1 N -0.118917630 0.138979300 0.489024480 N2 N -0.734976480 0.315416030 0.251087520 N3 N 0.099949610 -0.093897890 0.099664310 N4 N -0.516101790 0.082545030 -0.138275440 N5 N 0.258431710 0.428336460 0.514306160 N6 N -0.357620400 0.604767780 0.276368680 O1 O 0.120310050 -0.210583750 -0.016788470 O2 O -0.518317000 -0.027692290 -0.263442250 O3 O 0.350266180 0.547042110 0.584738800 O4 O -0.288384020 0.729955060 0.338101390 O5 O -0.835829740 0.310220660 0.301476200 O6 O -0.197184650 0.127338780 0.548151360 H1 H 0.313350190 0.090903220 0.457863110 H2 H 0.233235820 0.074612090 0.529500590 H3 H -0.895518020 0.397887040 0.093551090 H4 H 0.428657820 0.224476570 0.542619520 H5 H -0.769800660 0.401115100 0.039523700 H6 H 0.346572250 -0.045966120 0.327887510 H7 H -0.700109010 0.547746180 0.106660980 H8 H -0.782162570 0.277308840 -0.108066310 H9 H 0.488654110 0.363416220 0.603464090 H10 H -0.586715320 0.671394340 0.188135020 H11 H -0.745694260 0.147520950 -0.227822690 H12 H 0.329670860 -0.160463920 0.187517020 H13 H 0.110114220 0.073160120 0.578117380 H14 H -0.965260880 0.381131530 0.162774590 #END data_TH5_00756 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 57.3734 _cell_length_b 13.7705 _cell_length_c 12.3803 _cell_angle_alpha 90.0 _cell_angle_beta 40.5074 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.371728900 0.712818030 0.277997750 C2 C 0.325024860 0.745921200 0.126636670 C3 C 0.414226010 0.849940910 0.195868120 C4 C 0.418546590 0.948333640 0.206408940 C5 C 0.328439080 0.782916720 0.304215770 C6 C 0.389602670 1.012631180 0.297654890 C7 C 0.353967650 0.681621480 0.035394320 C8 C 0.356308320 0.978603910 0.378450870 C9 C 0.339621230 0.684857130 0.461393190 C10 C 0.370190250 0.668063750 0.079220170 C11 C 0.318161750 0.831814100 0.446867280 C12 C 0.352278060 0.881382660 0.367396300 C13 C 0.305729000 0.590511960 0.708606350 C14 C 0.381274120 0.816968520 0.275988190 C15 C 0.337292780 0.605933400 0.538323780 C16 C 0.357434770 0.718502600 0.212806250 C17 C 0.312272540 0.796731780 0.261806570 C18 C 0.279373610 0.734587120 0.720907270 C19 C 0.310624310 0.749268660 0.552803870 C20 C 0.276784130 0.654804890 0.799850610 C21 C 0.240496210 0.560572950 1.058942850 C22 C 0.272203620 0.490140830 0.958987350 C23 C 0.351797780 0.640461290 -0.151899220 C24 C 0.320093760 0.710906860 -0.051954980 C25 C 0.426670800 1.151054260 0.230162620 C26 C 0.458378540 1.080620060 0.130195150 N1 N 0.451179390 0.985340730 0.128023160 N2 N 0.395111460 1.109894480 0.304776010 N3 N 0.301977390 0.512121130 0.792200530 N4 N 0.245906300 0.636664330 0.968952850 N5 N 0.365770410 0.632608330 -0.098108650 N6 N 0.309702400 0.757158800 0.078648680 O1 O 0.270997130 0.420622210 1.022536210 O2 O 0.212876590 0.549741630 1.205770610 O3 O 0.363535210 0.595378890 -0.269056960 O4 O 0.305420590 0.724523730 -0.085858700 O5 O 0.429341500 1.236289840 0.242100060 O6 O 0.487467160 1.107176170 0.058831790 H1 H 0.394234500 0.662820550 0.207046650 H2 H 0.436803010 0.800771610 0.124917960 H3 H 0.334074750 1.028982410 0.448761010 H4 H 0.392580190 0.618120850 0.007766910 H5 H 0.295655830 0.881809350 0.517811260 H6 H 0.359543410 0.555728940 0.468828330 H7 H 0.289850620 0.846333510 0.331625100 H8 H 0.256811010 0.783921640 0.792677200 H9 H 0.386647240 0.585927400 -0.165167820 H10 H 0.288779730 0.803350120 0.143361420 H11 H 0.224780330 0.682469260 1.036483560 H12 H 0.322654000 0.465063270 0.727945180 H13 H 0.472329430 0.939782710 0.061648880 H14 H 0.374458020 1.157197730 0.370200300 #END data_TH5_00757 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 42.8774 _cell_length_b 21.6758 _cell_length_c 13.3453 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.503965220 0.251101770 0.401945140 C2 C 0.582921270 0.191293900 0.575963400 C3 C 0.449169920 0.243580930 0.484970930 C4 C 0.429529680 0.261396100 0.563746130 C5 C 0.543053700 0.264859980 0.533494760 C6 C 0.440572910 0.301224610 0.638513260 C7 C 0.571879070 0.151466320 0.501194860 C8 C 0.471268140 0.323278010 0.634585040 C9 C 0.514533900 0.313501910 0.360776160 C10 C 0.546243790 0.168606380 0.442323590 C11 C 0.524403500 0.324812650 0.540318110 C12 C 0.490495850 0.305461120 0.556574550 C13 C 0.524597700 0.391253320 0.236294040 C14 C 0.479432440 0.265561600 0.481671180 C15 C 0.514000240 0.332131780 0.261675480 C16 C 0.531991000 0.224959880 0.458592620 C17 C 0.568340740 0.248305530 0.591940910 C18 C 0.536101300 0.411827710 0.411283400 C19 C 0.525598240 0.353401950 0.435677680 C20 C 0.535642970 0.431080450 0.311059290 C21 C 0.546529880 0.513090210 0.186248590 C22 C 0.534431300 0.469460470 0.104346010 C23 C 0.612461530 0.073777310 0.541456630 C24 C 0.624556240 0.117404980 0.623370000 C25 C 0.389653920 0.298780000 0.726629800 C26 C 0.377557300 0.255145420 0.644729450 N1 N 0.398837550 0.240580240 0.570646220 N2 N 0.420229770 0.317732500 0.715481420 N3 N 0.524562260 0.412324440 0.137583330 N4 N 0.545959740 0.489474660 0.282414660 N5 N 0.587093260 0.095210370 0.487909050 N6 N 0.608485210 0.172363880 0.632739620 O1 O 0.533670660 0.484364290 0.017218080 O2 O 0.555843420 0.564345960 0.167356740 O3 O 0.624400380 0.024313170 0.525424380 O4 O 0.646569000 0.104285160 0.675590200 O5 O 0.373452970 0.315148500 0.795673320 O6 O 0.351279180 0.235155300 0.645544270 H1 H 0.495379110 0.220131670 0.343807940 H2 H 0.440391250 0.212731720 0.427469000 H3 H 0.479586980 0.354089110 0.692841670 H4 H 0.537878940 0.137435640 0.384642580 H5 H 0.532991540 0.355779680 0.598456680 H6 H 0.505496270 0.301658950 0.203225520 H7 H 0.577073340 0.278798910 0.650013300 H8 H 0.544698280 0.443015600 0.468586570 H9 H 0.579384030 0.065964110 0.434194350 H10 H 0.616722200 0.200637880 0.687016050 H11 H 0.554001140 0.518751510 0.335580100 H12 H 0.516654930 0.384077290 0.082766420 H13 H 0.390533530 0.211783500 0.517206430 H14 H 0.427873550 0.346464240 0.770019200 #END data_TH5_00758 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.8653 _cell_length_b 18.6882 _cell_length_c 20.4627 _cell_angle_alpha 90.0 _cell_angle_beta 84.7213 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.279490410 0.680950620 0.823167110 C2 C 0.103831600 0.861466690 0.865555530 C3 C 0.236188730 0.561007810 0.882610260 C4 C 0.172495940 0.506154880 0.894396740 C5 C 0.141545810 0.749414690 0.812029250 C6 C 0.091292230 0.508174770 0.864622510 C7 C 0.185035780 0.859448730 0.895327920 C8 C 0.073695270 0.565050660 0.823032420 C9 C 0.293897250 0.681086560 0.748232690 C10 C 0.244734690 0.801936320 0.883255660 C11 C 0.129205110 0.684689850 0.768063630 C12 C 0.136925750 0.618968240 0.811669720 C13 C 0.377319460 0.679872220 0.641781750 C14 C 0.218277040 0.616943930 0.841496730 C15 C 0.375861010 0.679472920 0.710347530 C16 C 0.222895830 0.747392030 0.841856640 C17 C 0.082238510 0.805975400 0.823677300 C18 C 0.213371830 0.683522760 0.650767700 C19 C 0.212546970 0.683112780 0.718404200 C20 C 0.296116750 0.681897160 0.612007150 C21 C 0.378304420 0.680731770 0.500888110 C22 C 0.467258600 0.678516130 0.533504940 C23 C 0.149970400 0.974863860 0.951883970 C24 C 0.061009250 0.977071290 0.919273820 C25 C 0.040289900 0.394081380 0.917773010 C26 C 0.129242430 0.391871720 0.950393660 N1 N 0.187172240 0.448568880 0.935413450 N2 N 0.029868930 0.452481950 0.877737910 N3 N 0.458057180 0.678301470 0.601322670 N4 N 0.300755170 0.682226880 0.543644900 N5 N 0.203765100 0.915793030 0.936631380 N6 N 0.046465630 0.919705370 0.878953840 O1 O 0.539850250 0.677075220 0.501794690 O2 O 0.376787210 0.681123880 0.442004910 O3 O 0.170954190 1.021644840 0.988227600 O4 O 0.007871980 1.025686640 0.928455320 O5 O -0.016235330 0.347861790 0.926732360 O6 O 0.146822880 0.343814950 0.986535830 H1 H 0.342632220 0.679381990 0.846318660 H2 H 0.298839850 0.558933080 0.905900580 H3 H 0.010623620 0.566104500 0.800228970 H4 H 0.307420370 0.800889230 0.906551140 H5 H 0.066061950 0.686263770 0.744914070 H6 H 0.439105270 0.677899810 0.732906420 H7 H 0.019204960 0.808055620 0.800874330 H8 H 0.150896260 0.685085820 0.627229080 H9 H 0.262157510 0.915078830 0.958482720 H10 H -0.012426010 0.921902250 0.857809430 H11 H 0.242669330 0.683677560 0.521438070 H12 H 0.517249940 0.676836600 0.622118610 H13 H 0.245502950 0.446381490 0.957273080 H14 H -0.029075490 0.453206680 0.856590090 #END data_TH5_00759 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 23.5833 _cell_length_b 8.0558 _cell_length_c 32.8165 _cell_angle_alpha 90.0 _cell_angle_beta 29.0189 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.178902600 0.815930690 0.711477440 C2 C 0.330894000 0.345102610 0.583637900 C3 C -0.019532920 0.894309150 0.802492640 C4 C -0.137435150 0.854305760 0.870469960 C5 C 0.192400560 0.513463150 0.707189990 C6 C -0.184781710 0.711385930 0.918151340 C7 C 0.378243620 0.488020570 0.535955720 C8 C -0.114274870 0.608317660 0.897903680 C9 C 0.187148790 0.817267880 0.752786050 C10 C 0.332130550 0.644515180 0.574366490 C11 C 0.091278780 0.551425140 0.799721210 C12 C 0.002002820 0.648718050 0.830708490 C13 C 0.235549480 0.923041430 0.788808160 C14 C 0.049434340 0.791898050 0.782942000 C15 C 0.234817580 0.941175780 0.746802370 C16 C 0.239833670 0.656639380 0.659422200 C17 C 0.237381500 0.358523260 0.669782400 C18 C 0.140088320 0.655183030 0.842206510 C19 C 0.139720630 0.674086980 0.800551290 C20 C 0.188210790 0.780117570 0.836484660 C21 C 0.235872460 0.882464560 0.875854220 C22 C 0.287733780 1.039028810 0.823624160 C23 C 0.523233860 0.321168940 0.406364560 C24 C 0.471356530 0.164604290 0.458600730 C25 C -0.379609790 0.768999090 1.010589120 C26 C -0.327740860 0.925555230 0.958351720 N1 N -0.210764960 0.953236540 0.892850320 N2 N -0.302481730 0.676380330 0.985214900 N3 N 0.282498350 1.044156150 0.784863050 N4 N 0.190800120 0.767287890 0.877217000 N5 N 0.471215520 0.468842530 0.450466810 N6 N 0.379500030 0.191992800 0.542831850 O1 O 0.329954850 1.149320830 0.817181670 O2 O 0.234868730 0.862335130 0.912936890 O3 O 0.603788570 0.314677910 0.332032820 O4 O 0.508681010 0.027673700 0.427790760 O5 O -0.480722500 0.730363290 1.069563980 O6 O -0.385636620 1.017343120 0.973800350 H1 H 0.215720840 0.927059080 0.674399910 H2 H 0.016257450 1.005234860 0.765986580 H3 H -0.151786370 0.497968980 0.935216130 H4 H 0.369419750 0.754373070 0.536886610 H5 H 0.054467320 0.440289340 0.836793090 H6 H 0.271686000 1.052302180 0.710061090 H7 H 0.201369120 0.247112540 0.706123810 H8 H 0.103667520 0.545030380 0.879277910 H9 H 0.506327960 0.570934610 0.415215790 H10 H 0.346220010 0.087672230 0.576448920 H11 H 0.156931230 0.664783450 0.911887700 H12 H 0.317012240 1.148062450 0.750667490 H13 H -0.177808470 1.056844250 0.858990140 H14 H -0.337910880 0.573585340 1.020225780 #END data_TH5_00760 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 18.2504 _cell_length_b 10.5567 _cell_length_c 19.1422 _cell_angle_alpha 90.0 _cell_angle_beta 49.9687 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.306217790 0.316364610 0.842701820 C2 C 0.010878020 0.260186830 0.967798640 C3 C 0.341995280 0.406521690 0.944588630 C4 C 0.333597520 0.391631870 1.022218690 C5 C 0.155039160 0.199934630 0.939484130 C6 C 0.286787400 0.285298180 1.078424040 C7 C 0.057687840 0.366517340 0.911591400 C8 C 0.248323650 0.193745410 1.057059690 C9 C 0.353291860 0.191520030 0.792490770 C10 C 0.153829660 0.389409830 0.869156520 C11 C 0.219584460 0.119571120 0.946722030 C12 C 0.256928140 0.209186030 0.980314290 C13 C 0.467599180 0.055250120 0.666002360 C14 C 0.303824590 0.315710660 0.924006340 C15 C 0.433369670 0.177136120 0.701677630 C16 C 0.201933150 0.306458940 0.883177030 C17 C 0.060159340 0.176631220 0.981630820 C18 C 0.339696540 -0.035641630 0.814141930 C19 C 0.306395340 0.084993210 0.848796540 C20 C 0.420785910 -0.051084080 0.722205220 C21 C 0.536425130 -0.196521850 0.594458890 C22 C 0.587705020 -0.080037430 0.532890260 C23 C -0.088714530 0.433585670 0.938130690 C24 C -0.139996200 0.317109490 0.999711130 C25 C 0.315260710 0.358599130 1.182304800 C26 C 0.366532700 0.475088730 1.120737860 N1 N 0.370765500 0.480328520 1.046074870 N2 N 0.280086640 0.274347340 1.154953410 N3 N 0.547997520 0.035454950 0.574972350 N4 N 0.457310770 -0.170530590 0.683845120 N5 N 0.005893710 0.447096760 0.899757610 N6 N -0.084780750 0.241114590 1.008631960 O1 O 0.657736000 -0.089474900 0.453385680 O2 O 0.563744300 -0.303001740 0.566251830 O3 O -0.128722970 0.507694400 0.924535650 O4 O -0.222731780 0.294187130 1.037429380 O5 O 0.306558120 0.342453860 1.249752030 O6 O 0.400538110 0.556001890 1.136896510 H1 H 0.342614490 0.399046460 0.798997460 H2 H 0.378371160 0.489182990 0.901529950 H3 H 0.212223350 0.111783520 1.101021910 H4 H 0.189400400 0.472001220 0.825778980 H5 H 0.183181510 0.036891410 0.990427080 H6 H 0.470134730 0.258823650 0.657587850 H7 H 0.023259790 0.094593470 1.025269040 H8 H 0.303983260 -0.118582840 0.857066460 H9 H 0.038743890 0.524276790 0.859352670 H10 H -0.119537990 0.164729350 1.049411100 H11 H 0.424266170 -0.248220680 0.723593320 H12 H 0.582556530 0.111339570 0.533546040 H13 H 0.404753330 0.557628940 1.006145610 H14 H 0.246478480 0.198067250 1.196194220 #END data_TH5_00761 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.8846 _cell_length_b 27.4753 _cell_length_c 11.3212 _cell_angle_alpha 90.0 _cell_angle_beta 107.7657 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.953916590 0.099061470 0.057753470 C2 C 1.069977760 0.240916980 -0.050723450 C3 C 0.958224140 0.087672810 0.286995010 C4 C 0.898059020 0.101798640 0.382688750 C5 C 0.892268090 0.184092940 -0.001152520 C6 C 0.781934300 0.138080830 0.361721060 C7 C 1.186100380 0.204635000 -0.029760560 C8 C 0.725857010 0.160276090 0.245039220 C9 C 0.803054380 0.085870080 -0.045408720 C10 C 1.154672310 0.157805500 0.005740670 C11 C 0.739003600 0.166209960 0.018947380 C12 C 0.785887760 0.146116690 0.151112480 C13 C 0.629442600 0.037062850 -0.206479570 C14 C 0.902220100 0.109768210 0.172117370 C15 C 0.775052600 0.043529840 -0.114774120 C16 C 1.008601670 0.147745610 0.019851270 C17 C 0.922299300 0.230408860 -0.036210730 C18 C 0.542689540 0.116133080 -0.156741790 C19 C 0.686721040 0.122218540 -0.066418080 C20 C 0.513321720 0.073346100 -0.227453870 C21 C 0.328927850 0.024733150 -0.394451190 C22 C 0.456135490 -0.015012830 -0.371477770 C23 C 1.374703650 0.261507370 -0.079903350 C24 C 1.247499260 0.301254680 -0.102856610 C25 C 0.772245100 0.131574290 0.577803290 C26 C 0.899464510 0.091831270 0.600775270 N1 N 0.950410180 0.080710430 0.500185180 N2 N 0.725463070 0.150994470 0.459569370 N3 N 0.595146090 -0.004908670 -0.278991300 N4 N 0.370204810 0.065378350 -0.319624740 N5 N 1.331316270 0.216704000 -0.045291200 N6 N 1.106366870 0.286985830 -0.085909770 O1 O 0.435274560 -0.052356640 -0.430455550 O2 O 0.202079680 0.020498300 -0.472552800 O3 O 1.503273340 0.269146830 -0.091474630 O4 O 1.270097870 0.342010190 -0.133535810 O5 O 0.717569610 0.144738070 0.657880650 O6 O 0.950792010 0.071887150 0.699995160 H1 H 1.044213410 0.070850030 0.074054960 H2 H 1.048094580 0.059548640 0.304194330 H3 H 0.635947880 0.188326150 0.229779140 H4 H 1.245384540 0.129981570 0.021744010 H5 H 0.648714280 0.194423830 0.002642730 H6 H 0.864144270 0.015217770 -0.099279150 H7 H 0.833223310 0.258756720 -0.052672410 H8 H 0.452001550 0.143995890 -0.173720720 H9 H 1.416345270 0.190879060 -0.030486760 H10 H 1.023686390 0.313562660 -0.101371820 H11 H 0.285196770 0.091254900 -0.335834580 H12 H 0.677855440 -0.031432110 -0.264918810 H13 H 1.034257900 0.054462140 0.516728010 H14 H 0.641583000 0.177143080 0.445826740 #END data_TH5_00762 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 43.7779 _cell_length_b 24.5973 _cell_length_c 12.0857 _cell_angle_alpha 90.0 _cell_angle_beta 155.3621 _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 0.240442620 0.417708540 0.727163740 C2 C 0.011715470 0.380248340 0.016340720 C3 C 0.311970300 0.452347310 1.135128860 C4 C 0.335721030 0.442169080 1.321619480 C5 C 0.139860440 0.359623610 0.458413390 C6 C 0.317797890 0.392992880 1.314607800 C7 C 0.029637680 0.429423250 0.023346220 C8 C 0.276103510 0.353944340 1.121093690 C9 C 0.269851390 0.368031050 0.762323920 C10 C 0.103231720 0.443660990 0.249766750 C11 C 0.207270970 0.326697320 0.714183360 C12 C 0.252883820 0.364321700 0.937782520 C13 C 0.333058100 0.318778530 0.827407960 C14 C 0.270840640 0.413586330 0.944810300 C15 C 0.310150610 0.368204680 0.798101880 C16 C 0.157815270 0.408888010 0.465434700 C17 C 0.067367530 0.345256900 0.235745270 C18 C 0.274279720 0.269801340 0.784042540 C19 C 0.251893710 0.318765580 0.755289900 C20 C 0.315130970 0.269602160 0.820378020 C21 C 0.379450320 0.216533330 0.887166250 C22 C 0.399086450 0.270403880 0.894857660 C23 C -0.101613710 0.452978810 -0.432030820 C24 C -0.121247110 0.399111190 -0.439696130 C25 C 0.383817680 0.420160830 1.702636910 C26 C 0.403446770 0.474033300 1.710304380 N1 N 0.377291790 0.479850080 1.517539690 N2 N 0.342571390 0.384589710 1.503955500 N3 N 0.373781950 0.316663040 0.863980810 N4 N 0.339051880 0.221400890 0.850352400 N5 N -0.027489980 0.462987220 -0.199393620 N6 N -0.062207840 0.367726730 -0.212973580 O1 O 0.434175460 0.271899430 0.925766930 O2 O 0.398191320 0.173149690 0.911714790 O3 O -0.147983760 0.484172110 -0.617019120 O4 O -0.183973850 0.385428990 -0.631056910 O5 O 0.403236860 0.409912860 1.859756770 O6 O 0.439213310 0.508670840 1.873795400 H1 H 0.254377460 0.455946460 0.732608580 H2 H 0.326145400 0.490545900 1.142296300 H3 H 0.262526880 0.316009160 1.117398850 H4 H 0.116515070 0.481823630 0.253156470 H5 H 0.193330410 0.288460120 0.708717980 H6 H 0.324319230 0.406046090 0.803843410 H7 H 0.052902970 0.307283630 0.228280020 H8 H 0.260692130 0.231506890 0.778896000 H9 H -0.015395720 0.498633230 -0.197264390 H10 H -0.075997350 0.332352600 -0.220951820 H11 H 0.326528300 0.185562830 0.845720370 H12 H 0.387141990 0.351848640 0.869468660 H13 H 0.390655310 0.515554940 1.525075610 H14 H 0.330056970 0.349268850 1.501386820 #END data_TH5_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 21.5341 _cell_length_b 18.8712 _cell_length_c 12.7627 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.780447680 0.833736850 0.374327060 C2 C 0.862983990 1.001856270 0.193766760 C3 C 0.660136150 0.833889760 0.393842820 C4 C 0.602098600 0.831463710 0.344325320 C5 C 0.807680450 0.891599160 0.209157840 C6 C 0.598504940 0.826778380 0.234875200 C7 C 0.866579860 1.006540900 0.303215630 C8 C 0.652944910 0.824516430 0.174828170 C9 C 0.811851120 0.767316750 0.330823180 C10 C 0.840493930 0.953293600 0.365810340 C11 C 0.773797470 0.825066340 0.171765640 C12 C 0.710034180 0.826939930 0.224335000 C13 C 0.868113990 0.657249280 0.335767890 C14 C 0.713634310 0.831632270 0.333983110 C15 C 0.841539780 0.715092000 0.388006090 C16 C 0.811281400 0.896292950 0.318804620 C17 C 0.833299530 0.943918590 0.146793010 C18 C 0.834355360 0.705719480 0.168993340 C19 C 0.808253180 0.762623870 0.221174690 C20 C 0.864524420 0.652565930 0.226317760 C21 C 0.922343660 0.538889260 0.226293120 C22 C 0.926277810 0.544020960 0.346190760 C23 C 0.923766420 1.120403700 0.292472840 C24 C 0.919822240 1.115275150 0.172574350 C25 C 0.483368000 0.826406970 0.240411590 C26 C 0.487304800 0.831545290 0.360309550 N1 N 0.546759680 0.833582980 0.400947580 N2 N 0.539797890 0.824508160 0.188927980 N3 N 0.898562650 0.603172420 0.389632040 N4 N 0.891611130 0.594101620 0.177610180 N5 N 0.896537920 1.065105540 0.346579920 N6 N 0.889577130 1.056027750 0.134562950 O1 O 0.951864610 0.499312700 0.398280810 O2 O 0.944643110 0.489899690 0.178497330 O3 O 0.948958360 1.169458610 0.335824940 O4 O 0.941721290 1.160061460 0.116036020 O5 O 0.434257190 0.824225790 0.194907020 O6 O 0.441473860 0.833652380 0.414695810 H1 H 0.783243500 0.837380960 0.459432120 H2 H 0.662404680 0.837513650 0.478616990 H3 H 0.649649120 0.820890190 0.090150230 H4 H 0.843530440 0.957429260 0.450464830 H5 H 0.771004550 0.821426870 0.086659870 H6 H 0.844577540 0.718210750 0.472755810 H7 H 0.830773270 0.940798710 0.061995650 H8 H 0.831836430 0.701588080 0.084289920 H9 H 0.899503020 1.069216360 0.425514360 H10 H 0.887344260 1.053374810 0.055423590 H11 H 0.889389360 0.589988180 0.098606330 H12 H 0.901531780 0.605827710 0.468702440 H13 H 0.548615430 0.836976230 0.480053040 H14 H 0.536462680 0.821126200 0.109959760 #END data_TH5_00764 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.5542 _cell_length_b 10.9714 _cell_length_c 30.7748 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.599717360 0.856021350 0.906012900 C2 C 0.530507310 1.230936340 0.888140140 C3 C 0.591806770 0.712898880 0.838699000 C4 C 0.617758620 0.687733810 0.796298760 C5 C 0.623985070 1.064308810 0.880919690 C6 C 0.673123010 0.765362010 0.775755120 C7 C 0.475144110 1.153310870 0.908685020 C8 C 0.702591440 0.868238160 0.797589680 C9 C 0.679938190 0.865738490 0.930366640 C10 C 0.494540770 1.030400450 0.915336090 C11 C 0.702180640 0.999690650 0.867992600 C12 C 0.676657410 0.892400400 0.839430970 C13 C 0.776880640 0.826139980 0.986854790 C14 C 0.621194180 0.814630480 0.860012060 C15 C 0.700313500 0.807286560 0.968643640 C16 C 0.568521130 0.986542080 0.901500750 C17 C 0.605328240 1.185737030 0.874224780 C18 C 0.811096460 0.962632330 0.927538490 C19 C 0.735402050 0.943510580 0.909786900 C20 C 0.832243200 0.903774270 0.966313140 C21 C 0.934762190 0.866579910 1.023574840 C22 C 0.874113800 0.781538290 1.046078160 C23 C 0.376204660 1.321441450 0.917098000 C24 C 0.436850670 1.406475800 0.894587990 C25 C 0.672154030 0.638212730 0.709114540 C26 C 0.611499480 0.553179430 0.731618120 N1 N 0.590027760 0.586453300 0.773358140 N2 N 0.697274870 0.736830260 0.733561840 N3 N 0.800476750 0.769481240 1.025369830 N4 N 0.907721160 0.919874400 0.985578340 N5 N 0.401435540 1.202166150 0.921993460 N6 N 0.508684120 1.352539530 0.882198810 O1 O 0.890090750 0.729229780 1.079502490 O2 O 1.001270510 0.885103170 1.038247280 O3 O 0.311183690 1.356975880 0.929548610 O4 O 0.422351770 1.512850740 0.888280040 O5 O 0.695912070 0.619622420 0.672623780 O6 O 0.584717570 0.463751550 0.713874300 H1 H 0.556666810 0.795662460 0.921987710 H2 H 0.548934840 0.652219930 0.854309290 H3 H 0.745431970 0.927746900 0.781392900 H4 H 0.451251810 0.971076620 0.931271980 H5 H 0.745227260 1.060057200 0.852018420 H6 H 0.657902800 0.747006440 0.984805300 H7 H 0.647756520 1.246597600 0.858355680 H8 H 0.854398670 1.022548780 0.911897390 H9 H 0.360839070 1.147214230 0.936879100 H10 H 0.548045230 1.409696830 0.867408980 H11 H 0.948344150 0.975669130 0.971118010 H12 H 0.761137510 0.713163210 1.040579870 H13 H 0.550014900 0.529564230 0.787768690 H14 H 0.737229870 0.792047810 0.718303390 #END data_TH5_00765 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.8088 _cell_length_b 17.6221 _cell_length_c 22.8146 _cell_angle_alpha 90.0 _cell_angle_beta 126.4291 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.189611630 0.553684000 0.476589350 C2 C 0.363340920 0.495939030 0.428719720 C3 C 0.078729280 0.452114460 0.448740630 C4 C 0.062862930 0.378918900 0.461842640 C5 C 0.313990210 0.488967910 0.502767180 C6 C 0.129798270 0.330709930 0.510575190 C7 C 0.296408230 0.544149730 0.379988620 C8 C 0.212669660 0.355645240 0.546254830 C9 C 0.246422370 0.586132400 0.553692030 C10 C 0.237989250 0.564786480 0.392910400 C11 C 0.313490600 0.464463080 0.566779120 C12 C 0.227766870 0.427971610 0.533004770 C13 C 0.295009550 0.676487330 0.650113310 C14 C 0.160710530 0.476268250 0.484185260 C15 C 0.237037330 0.655033160 0.577125000 C16 C 0.246935300 0.537264260 0.453947170 C17 C 0.371928850 0.468313790 0.490426570 C18 C 0.370982040 0.558570680 0.674638870 C19 C 0.313480800 0.537837770 0.602512490 C20 C 0.361948130 0.628281430 0.698844910 C21 C 0.415157150 0.719155730 0.800514920 C22 C 0.341830490 0.771964430 0.747130900 C23 C 0.344156210 0.553605420 0.301389380 C24 C 0.417475030 0.500786140 0.354769540 C25 C 0.032071600 0.228099960 0.489808820 C26 C -0.041253410 0.280909000 0.436419760 N1 N -0.018557840 0.351755940 0.427556520 N2 N 0.111104500 0.258367900 0.521956890 N3 N 0.288453660 0.745292740 0.676553100 N4 N 0.418125660 0.651911770 0.770952850 N5 N 0.290308200 0.570280990 0.319318710 N6 N 0.419969830 0.476895960 0.413720570 O1 O 0.331940280 0.832437620 0.765914500 O2 O 0.466347080 0.735627430 0.863775690 O3 O 0.334655130 0.578569760 0.247663840 O4 O 0.469051840 0.481737740 0.345511890 O5 O 0.020944800 0.164674700 0.502498210 O6 O -0.113470030 0.261478190 0.404623010 H1 H 0.137565960 0.591170890 0.438695900 H2 H 0.026463650 0.488986280 0.410915250 H3 H 0.264033510 0.317877490 0.583874670 H4 H 0.186401800 0.602136830 0.354844730 H5 H 0.365538870 0.426976990 0.604669570 H6 H 0.185442870 0.692766030 0.539845040 H7 H 0.423972250 0.431027920 0.527810630 H8 H 0.423023990 0.521670530 0.712805810 H9 H 0.242302780 0.605144300 0.283640320 H10 H 0.468629500 0.442125100 0.448420600 H11 H 0.466783680 0.617698290 0.806783370 H12 H 0.240440290 0.780705510 0.641999830 H13 H -0.067542820 0.385919990 0.392208420 H14 H 0.158790850 0.222908040 0.556997610 #END data_TH5_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 24.8388 _cell_length_b 24.8388 _cell_length_c 24.8388 _cell_angle_alpha 118.8583 _cell_angle_beta 118.8583 _cell_angle_gamma 118.8583 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.620531810 0.980809270 0.948027000 C2 C 0.725896880 1.266032360 1.090334250 C3 C 0.526025470 0.816822460 0.747888660 C4 C 0.565489490 0.824722760 0.721900580 C5 C 0.799827790 1.227912550 1.113757810 C6 C 0.721497520 0.982286190 0.847687160 C7 C 0.569892640 1.108473540 0.964553170 C8 C 0.838201970 1.132112890 0.999590560 C9 C 0.774775660 1.107684250 1.118327640 C10 C 0.529010690 1.010312880 0.913344160 C11 C 0.909258380 1.272415330 1.180822740 C12 C 0.798226750 1.123161530 1.024194480 C13 C 0.925293520 1.210332900 1.318174190 C14 C 0.641938190 0.965313680 0.898181980 C15 C 0.771383190 1.079781180 1.154501700 C16 C 0.643539870 1.070066930 0.987746420 C17 C 0.841191110 1.325604400 1.165046370 C18 C 1.083559920 1.395076190 1.406210590 C19 C 0.931066610 1.265535370 1.244344420 C20 C 1.081301570 1.367900120 1.443964600 C21 C 1.243750870 1.481073980 1.655840060 C22 C 1.072850710 1.308467890 1.518043790 C23 C 0.486400670 1.140410350 0.934548810 C24 C 0.657292800 1.313005040 1.072327740 C25 C 0.649974810 0.844735500 0.671844800 C26 C 0.479068120 0.672129140 0.534044720 N1 N 0.453223420 0.678939140 0.572768280 N2 N 0.755430250 0.984159710 0.816431740 N3 N 0.929074310 1.188908520 1.361348020 N4 N 1.231285450 1.494142280 1.605024800 N5 N 0.459067200 1.054208910 0.893697990 N6 N 0.761274310 1.359427990 1.137363200 O1 O 1.065666540 1.280197890 1.545655960 O2 O 1.378943850 1.596592330 1.798241570 O3 O 0.383822370 1.084816040 0.867260290 O4 O 0.697080430 1.401194200 1.119811530 O5 O 0.688541260 0.856730220 0.654140780 O6 O 0.375238310 0.540316860 0.401526830 H1 H 0.499224500 0.858294070 0.850220400 H2 H 0.404908660 0.694204690 0.649707050 H3 H 0.958614200 1.253434680 1.096148300 H4 H 0.407903230 0.888518090 0.815863750 H5 H 1.030562950 1.394932860 1.278629260 H6 H 0.651307980 0.958278630 1.058045530 H7 H 0.961619380 1.447752790 1.262313330 H8 H 1.205019490 1.517523300 1.504506250 H9 H 0.345925960 0.940686710 0.802718230 H10 H 0.873440490 1.473457380 1.228036310 H11 H 1.344941100 1.608603710 1.697184090 H12 H 0.817412330 1.075807680 1.271837990 H13 H 0.340046480 0.564221740 0.480753660 H14 H 0.867577570 1.097006440 0.906092930 #END data_TH5_00767 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.3452 _cell_length_b 12.0004 _cell_length_c 24.8415 _cell_angle_alpha 90.0 _cell_angle_beta 59.2506 _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 0.004143060 0.251801490 0.330393440 C2 C -0.061001580 0.115478690 0.512545440 C3 C -0.058115520 0.431635190 0.325648410 C4 C -0.074442930 0.543706400 0.342716100 C5 C 0.001455960 0.248868490 0.430036520 C6 C -0.050693440 0.596365340 0.378699820 C7 C -0.084749160 0.062817110 0.476561630 C8 C -0.010593670 0.537007350 0.397655050 C9 C 0.083521420 0.252677320 0.298454560 C10 C -0.065155160 0.103695170 0.416930690 C11 C 0.048096400 0.349257100 0.396989700 C12 C 0.005278590 0.426422720 0.380606270 C13 C 0.201927010 0.216014470 0.217837660 C14 C -0.018512650 0.373669250 0.344556430 C15 C 0.130345950 0.208171020 0.240493500 C16 C -0.022335830 0.196113570 0.393988150 C17 C -0.017632910 0.209074170 0.488937170 C18 C 0.177870070 0.313531360 0.312499930 C19 C 0.107314250 0.305427790 0.334504140 C20 C 0.225676810 0.268666070 0.253822720 C21 C 0.348836490 0.233351140 0.172406890 C22 C 0.322819490 0.175670010 0.132987790 C23 C -0.150228370 -0.077158900 0.559920850 C24 C -0.124218730 -0.019463290 0.599342660 C25 C -0.107251500 0.774090950 0.378502850 C26 C -0.133272800 0.716402360 0.339088260 N1 N -0.114183870 0.605938500 0.324903600 N2 N -0.068179200 0.707945980 0.394609830 N3 N 0.251323910 0.172574760 0.159742840 N4 N 0.297330650 0.274565190 0.229452550 N5 N -0.127798740 -0.030032040 0.501902280 N6 N -0.081791620 0.071974240 0.571605470 O1 O 0.362369420 0.136018550 0.082241200 O2 O 0.410061330 0.241771710 0.154495920 O3 O -0.187625090 -0.157960990 0.578625220 O4 O -0.139952930 -0.052188960 0.650893370 O5 O -0.120250140 0.870460820 0.394146290 O6 O -0.167956790 0.764706460 0.321899350 H1 H -0.014323860 0.210852680 0.302414230 H2 H -0.076755750 0.391655050 0.297782890 H3 H 0.007531900 0.578553570 0.425502700 H4 H -0.083828100 0.062317130 0.389456340 H5 H 0.066560970 0.390199430 0.424972410 H6 H 0.112505980 0.167243820 0.212265800 H7 H 0.000465210 0.249222590 0.517172020 H8 H 0.196799820 0.354119050 0.339985610 H9 H -0.145358270 -0.068946220 0.476462040 H10 H -0.065057200 0.109123710 0.598137180 H11 H 0.315266140 0.312348140 0.254902580 H12 H 0.234957800 0.134302550 0.133224400 H13 H -0.131713940 0.569033850 0.298914320 H14 H -0.051402370 0.747099540 0.420584250 #END data_TH5_00768 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 10.9026 _cell_length_b 17.7737 _cell_length_c 17.8177 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.368979250 0.734298670 0.312742100 C2 C 0.185727190 0.527408640 0.369466550 C3 C 0.378625560 0.771269300 0.171520530 C4 C 0.314262000 0.788498340 0.105654880 C5 C 0.185601800 0.657904040 0.333680680 C6 C 0.185684480 0.788495330 0.105660040 C7 C 0.314303420 0.527411620 0.369464210 C8 C 0.121336340 0.771261060 0.171530060 C9 C 0.314406920 0.790665030 0.368273570 C10 C 0.378656980 0.593212690 0.351416490 C11 C 0.131018520 0.734292190 0.312752190 C12 C 0.185583660 0.754318430 0.236288050 C13 C 0.314297280 0.886948630 0.463149150 C14 C 0.314393590 0.754322940 0.236283250 C15 C 0.378648720 0.838401110 0.415305210 C16 C 0.314410450 0.657906750 0.333676500 C17 C 0.121364090 0.593206980 0.351422830 C18 C 0.121362530 0.838390100 0.415322430 C19 C 0.185596700 0.790660370 0.368281080 C20 C 0.185720400 0.886942340 0.463158570 C21 C 0.179589780 0.986193730 0.560946770 C22 C 0.320440250 0.986198650 0.560938390 C23 C 0.320450390 0.392903400 0.406368000 C24 C 0.179598170 0.392898190 0.406363830 C25 C 0.179531580 0.823700220 -0.028994490 C26 C 0.320383430 0.823697590 -0.029001530 N1 N 0.374501420 0.805964330 0.038864520 N2 N 0.125429600 0.805957290 0.038873700 N3 N 0.374548430 0.936177930 0.511651040 N4 N 0.125475500 0.936163580 0.511671220 N5 N 0.374554410 0.460694080 0.387758940 N6 N 0.125485420 0.460689950 0.387769990 O1 O 0.379114250 1.027181700 0.601316100 O2 O 0.120920560 1.027181880 0.601321590 O3 O 0.379128250 0.337367960 0.421616920 O4 O 0.120928230 0.337356240 0.421600130 O5 O 0.120850460 0.838217050 -0.084597780 O6 O 0.379051300 0.838204680 -0.084612660 H1 H 0.468957460 0.734299590 0.312739610 H2 H 0.478158020 0.771431290 0.170915920 H3 H 0.021803730 0.771414690 0.170931730 H4 H 0.478189560 0.592613070 0.351577020 H5 H 0.031040310 0.734285590 0.312756850 H6 H 0.478181450 0.838849210 0.415734720 H7 H 0.021831510 0.592604100 0.351592910 H8 H 0.021829830 0.838827520 0.415767190 H9 H 0.467404040 0.459833730 0.387997370 H10 H 0.032635900 0.459824450 0.388005910 H11 H 0.032625780 0.936799990 0.512304370 H12 H 0.467398150 0.936816520 0.512277100 H13 H 0.467351080 0.806181790 0.037992000 H14 H 0.032579720 0.806179280 0.038009880 #END data_TH5_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 13.0762 _cell_length_b 37.5143 _cell_length_c 12.0967 _cell_angle_alpha 90.0 _cell_angle_beta 108.0967 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.372938380 1.146295980 0.989235530 C2 C 0.072016320 1.093897080 0.956420190 C3 C 0.548321070 1.114493800 1.112102870 C4 C 0.614390590 1.084301720 1.127769010 C5 C 0.235422760 1.101139740 0.907143040 C6 C 0.585040140 1.055627400 1.050001820 C7 C 0.101363720 1.122571880 1.034183800 C8 C 0.489588160 1.057114750 0.956489600 C9 C 0.362366990 1.156768990 0.864049030 C10 C 0.198463260 1.140589300 1.048298730 C11 C 0.318617580 1.093227940 0.845310460 C12 C 0.424846930 1.087014120 0.941673410 C13 C 0.365539990 1.195428980 0.706503260 C14 C 0.454251570 1.115740560 1.019579820 C15 C 0.378619210 1.190273640 0.824832830 C16 C 0.264824710 1.129865830 0.985049230 C17 C 0.139735070 1.083208890 0.892684750 C18 C 0.319876780 1.132897020 0.669215490 C19 C 0.332959540 1.128043220 0.786139820 C20 C 0.336182350 1.166755550 0.628734340 C21 C 0.338091280 1.205261870 0.462704800 C22 C 0.370247530 1.236672670 0.547896670 C23 C -0.065711190 1.116453380 1.088598320 C24 C -0.097855980 1.085038720 1.003418130 C25 C 0.748718180 1.021874490 1.157901820 C26 C 0.780865980 1.053284970 1.243098110 N1 N 0.710024470 1.081675580 1.219564990 N2 N 0.653168340 1.026129230 1.068921150 N3 N 0.380932210 1.228643260 0.662432390 N4 N 0.324057960 1.173098730 0.511781660 N5 N 0.031556370 1.132291490 1.095779860 N6 N -0.025298060 1.076746660 0.945133990 O1 O 0.385004510 1.266222470 0.516357830 O2 O 0.326077380 1.208641700 0.360196080 O3 O -0.121892870 1.126450850 1.145006280 O4 O -0.180811610 1.068860990 0.988870680 O5 O 0.803474340 0.995413700 1.168516750 O6 O 0.862400160 1.052991890 1.324700160 H1 H 0.395757570 1.168592540 1.049704480 H2 H 0.571780340 1.136546630 1.172799000 H3 H 0.467604730 1.034772760 0.896789830 H4 H 0.220430230 1.162752560 1.108726240 H5 H 0.295790680 1.070931250 0.784843030 H6 H 0.401359950 1.212648150 0.884309610 H7 H 0.116261250 1.060978860 0.832709770 H8 H 0.297163810 1.110878780 0.608288710 H9 H 0.051665490 1.152951550 1.152257430 H10 H -0.047569700 1.055990770 0.889306110 H11 H 0.302884160 1.152648760 0.454578980 H12 H 0.402145610 1.249606290 0.717546840 H13 H 0.732272710 1.102171680 1.276450890 H14 H 0.633034420 1.005213630 1.013483900 #END data_TH5_00770 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.098 _cell_length_b 21.11 _cell_length_c 12.7995 _cell_angle_alpha 90.0 _cell_angle_beta 96.3123 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.945892950 0.340160680 0.630898120 C2 C 0.744628680 0.181105270 0.731022580 C3 C 0.822780320 0.434218410 0.541520150 C4 C 0.735850120 0.481596150 0.549559270 C5 C 0.822001860 0.287345290 0.751426390 C6 C 0.680776120 0.488161750 0.642415070 C7 C 0.799705330 0.174538340 0.638169590 C8 C 0.712571900 0.447355330 0.727327370 C9 C 1.036749990 0.353930700 0.726829370 C10 C 0.866309980 0.224818720 0.601936840 C11 C 0.843966270 0.352310870 0.802748080 C12 C 0.798451020 0.400722720 0.718724610 C13 C 1.231854460 0.372685570 0.823469180 C14 C 0.853626360 0.394146100 0.625701720 C15 C 1.161014600 0.359946770 0.728305750 C16 C 0.877175700 0.280767200 0.658404230 C17 C 0.756098660 0.237959120 0.787745440 C18 C 1.050813740 0.373077890 0.914115040 C19 C 0.981577500 0.360505900 0.819854250 C20 C 1.176782610 0.379246820 0.916326270 C21 C 1.375309770 0.398893070 1.020282570 C22 C 1.435639070 0.391703240 0.918562230 C23 C 0.722550510 0.064715290 0.612804330 C24 C 0.662205930 0.071911190 0.714517410 C25 C 0.556770730 0.578598410 0.568263120 C26 C 0.617095280 0.571402720 0.466540100 N1 N 0.701456760 0.523222420 0.467073890 N2 N 0.594769010 0.535940450 0.646947060 N3 N 1.357434880 0.379196900 0.829324170 N4 N 1.250752570 0.391904600 1.009203040 N5 N 0.785927290 0.117146830 0.584272510 N6 N 0.679245530 0.129865760 0.764145870 O1 O 1.543831760 0.396688630 0.917287210 O2 O 1.433238930 0.409879480 1.103747770 O3 O 0.714756820 0.016497120 0.561797850 O4 O 0.604125170 0.029691160 0.748243950 O5 O 0.481498150 0.618797530 0.578178650 O6 O 0.592072300 0.605602650 0.391702460 H1 H 0.988717390 0.335053750 0.558696620 H2 H 0.864874380 0.429539730 0.469290350 H3 H 0.669394520 0.452839900 0.798855540 H4 H 0.908585300 0.219246480 0.529962550 H5 H 0.801139180 0.357412880 0.874949100 H6 H 1.204544740 0.354953930 0.656868620 H7 H 0.713110810 0.242552010 0.859533090 H8 H 1.009080370 0.378242320 0.986441340 H9 H 0.825192520 0.111700690 0.517088100 H10 H 0.638957600 0.133906390 0.831062280 H11 H 1.212276470 0.396770080 1.076897570 H12 H 1.398498450 0.374578300 0.762910230 H13 H 0.740433530 0.519054640 0.399508810 H14 H 0.554213990 0.541260500 0.713493890 #END data_TH5_00771 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 19.7381 _cell_length_b 12.3043 _cell_length_c 14.6796 _cell_angle_alpha 88.9118 _cell_angle_beta 126.2146 _cell_angle_gamma 46.1697 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.221274110 0.066240920 0.999538130 C2 C 0.390902670 -0.419747470 1.011471430 C3 C 0.060741870 0.228825950 1.024166980 C4 C 0.065042750 0.188187370 1.118824640 C5 C 0.416949820 -0.308894580 1.143721900 C6 C 0.212889840 -0.029267660 1.274141380 C7 C 0.243060410 -0.202297090 0.856156220 C8 C 0.356588240 -0.206311730 1.334960320 C9 C 0.380116390 -0.040251220 1.123138970 C10 C 0.182122320 -0.037457040 0.845027690 C11 C 0.494897550 -0.336208080 1.286984720 C12 C 0.351247040 -0.164724680 1.240724060 C13 C 0.544408320 -0.064708770 1.221796160 C14 C 0.203133910 0.053124060 1.085128070 C15 C 0.387632690 0.056365500 1.094382990 C16 C 0.268837950 -0.091049680 0.988125640 C17 C 0.477970450 -0.472596610 1.155828000 C18 C 0.683483330 -0.378775510 1.405169910 C19 C 0.528233020 -0.258102860 1.278735180 C20 C 0.692258040 -0.282168440 1.377108860 C21 C 0.868519140 -0.317546470 1.486076060 C22 C 0.706557370 -0.079331560 1.315935670 C23 C 0.209313830 -0.306397000 0.712569790 C24 C 0.371262450 -0.544604050 0.882711890 C25 C 0.077448790 0.099767620 1.316121100 C26 C -0.084516940 0.337979080 1.145971410 N1 N -0.074910090 0.359230460 1.063196060 N2 N 0.211487910 -0.062009070 1.364064150 N3 N 0.559057770 0.024783600 1.199388770 N4 N 0.845466350 -0.396471890 1.500250850 N5 N 0.160537120 -0.157183710 0.715836490 N6 N 0.446935620 -0.578418290 1.016704100 O1 O 0.708962020 0.009571030 1.286995300 O2 O 1.005847990 -0.427087620 1.598889740 O3 O 0.130843700 -0.254445060 0.585470070 O4 O 0.427704050 -0.691102170 0.897359880 O5 O 0.086061960 0.058094150 1.401251930 O6 O -0.210849880 0.494765660 1.089336400 H1 H 0.106313470 0.235325570 0.878766820 H2 H -0.054341580 0.397782510 0.904092320 H3 H 0.470399280 -0.374022150 1.455344920 H4 H 0.067552910 0.130364290 0.724186780 H5 H 0.609857790 -0.505298090 1.407750290 H6 H 0.273936380 0.224591620 0.974607300 H7 H 0.592302180 -0.641442130 1.275451670 H8 H 0.798691420 -0.547226250 1.525851680 H9 H 0.053607860 -0.000892000 0.602804560 H10 H 0.553523440 -0.736179610 1.127988820 H11 H 0.953320230 -0.553663900 1.613063220 H12 H 0.453381220 0.181651690 1.087881100 H13 H -0.182600640 0.517153660 0.951248080 H14 H 0.317333370 -0.218143440 1.476443140 #END data_TH5_00772 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 36.0525 _cell_length_b 14.1023 _cell_length_c 12.2717 _cell_angle_alpha 90.0 _cell_angle_beta 97.4596 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.344964970 1.274752310 0.125304940 C2 C 0.445782400 1.377157410 0.315353690 C3 C 0.284321540 1.374124280 0.129309650 C4 C 0.266010130 1.461112940 0.108190900 C5 C 0.398940600 1.380857700 0.156827730 C6 C 0.284626370 1.536988900 0.065239160 C7 C 0.427167340 1.301279990 0.358304030 C8 C 0.321573740 1.525956430 0.043364540 C9 C 0.357520360 1.252182220 0.013878650 C10 C 0.394221380 1.265132930 0.299889600 C11 C 0.379418800 1.415177050 0.045814420 C12 C 0.339438230 1.439861130 0.064455250 C13 C 0.365494450 1.158666010 -0.145358200 C14 C 0.320788070 1.363847430 0.107482520 C15 C 0.352163690 1.167879110 -0.043587170 C16 C 0.380291330 1.304844630 0.199856710 C17 C 0.431472350 1.416969300 0.213941070 C18 C 0.389418880 1.319703890 -0.129530310 C19 C 0.376171550 1.328193930 -0.029149480 C20 C 0.384112950 1.234538820 -0.188306920 C21 C 0.393199850 1.141700740 -0.354458180 C22 C 0.372805280 1.058584140 -0.307407820 C23 C 0.474584520 1.293900700 0.523709020 C24 C 0.494975020 1.377028350 0.476662830 C25 C 0.229037440 1.640807860 0.063990410 C26 C 0.208645130 1.557690820 0.111050650 N1 N 0.229273860 1.475256610 0.128710090 N2 N 0.265336030 1.622239360 0.045508700 N3 N 0.360838510 1.075267560 -0.206625740 N4 N 0.396906620 1.222243600 -0.289821750 N5 N 0.442402380 1.263870140 0.459459660 N6 N 0.478464030 1.410849170 0.376254770 O1 O 0.367696590 0.984130060 -0.355567990 O2 O 0.405076100 1.136497580 -0.441824860 O3 O 0.486039140 1.257713570 0.610751470 O4 O 0.523414880 1.410104760 0.524515820 O5 O 0.214215530 1.716813010 0.044746720 O6 O 0.176834900 1.564451040 0.131025230 H1 H 0.330490420 1.215752390 0.158704320 H2 H 0.269658010 1.315834730 0.162558920 H3 H 0.335732450 1.585140890 0.010120940 H4 H 0.380026420 1.206380630 0.333870020 H5 H 0.393895610 1.474176330 0.012421730 H6 H 0.337787560 1.108714310 -0.011072990 H7 H 0.446099410 1.475687520 0.181420760 H8 H 0.403868790 1.378006650 -0.163509220 H9 H 0.429270750 1.209049430 0.491521930 H10 H 0.492215760 1.465621000 0.346288160 H11 H 0.410402810 1.276415140 -0.321894410 H12 H 0.347448710 1.019854560 -0.176662220 H13 H 0.215469230 1.421112990 0.159747550 H14 H 0.278416220 1.677677740 0.014500580 #END data_TH5_00773 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 16.638 _cell_length_b 10.6338 _cell_length_c 19.243 _cell_angle_alpha 90.0 _cell_angle_beta 58.0328 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.280638280 0.634547590 0.092030560 C2 C 0.439960820 0.890571580 0.147085210 C3 C 0.164174960 0.481806670 0.207570360 C4 C 0.084621210 0.467474250 0.286818810 C5 C 0.297038910 0.824692590 0.154975720 C6 C 0.037484410 0.573725940 0.334162500 C7 C 0.487098890 0.784323660 0.099739480 C8 C 0.069853750 0.694420730 0.302308290 C9 C 0.241981020 0.719418640 0.052223260 C10 C 0.438648340 0.697873080 0.079999900 C11 C 0.193402530 0.831190290 0.179650080 C12 C 0.148426950 0.707714600 0.224037400 C13 C 0.210097100 0.787472580 -0.050077640 C14 C 0.195647790 0.601270820 0.176607530 C15 C 0.249743630 0.700023600 -0.022167050 C16 C 0.344261340 0.718250910 0.107546100 C17 C 0.344321490 0.910486510 0.174741520 C18 C 0.155430760 0.912643240 0.072563400 C19 C 0.194761860 0.825865290 0.099650840 C20 C 0.162966140 0.893728640 -0.002737370 C21 C 0.127885970 0.968841370 -0.105965100 C22 C 0.179518890 0.852444720 -0.157825690 C23 C 0.636632730 0.847272710 0.089374760 C24 C 0.584991820 0.963658800 0.141247240 C25 C -0.079148240 0.440783520 0.449990850 C26 C -0.027506990 0.324388840 0.398129950 N1 N 0.049971960 0.349233320 0.320963840 N2 N -0.041337720 0.555056590 0.412675850 N3 N 0.215902000 0.772428000 -0.124584550 N4 N 0.124605400 0.978264530 -0.032880610 N5 N 0.582236290 0.768270390 0.073543110 N6 N 0.490926100 0.974092410 0.165251870 O1 O 0.187473690 0.832884060 -0.222988090 O2 O 0.092810580 1.046239590 -0.127915070 O3 O 0.718962910 0.826885210 0.064411440 O4 O 0.624295010 1.040227420 0.159508840 O5 O -0.147874510 0.432282000 0.518497240 O6 O -0.053203150 0.218914480 0.423432210 H1 H 0.317292760 0.551931110 0.055216370 H2 H 0.200151170 0.398940410 0.171427450 H3 H 0.032854650 0.776053770 0.339465570 H4 H 0.475795920 0.615926880 0.043315180 H5 H 0.156754630 0.913810230 0.216463390 H6 H 0.286081650 0.618082540 -0.059284810 H7 H 0.308490990 0.993041550 0.211353200 H8 H 0.118800930 0.995210950 0.108738410 H9 H 0.617222960 0.691984410 0.039297960 H10 H 0.457829740 1.051251970 0.199392260 H11 H 0.090355400 1.055443030 0.000628780 H12 H 0.249732050 0.696152220 -0.159451710 H13 H 0.083283890 0.271618120 0.287510450 H14 H -0.076111120 0.630895670 0.447596370 #END data_TH5_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,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 21.3439 _cell_length_b 7.3056 _cell_length_c 16.9781 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.215801220 0.397053360 0.991946940 C2 C 0.138975740 0.501918940 0.761868740 C3 C 0.335705990 0.336078450 1.001472780 C4 C 0.396617180 0.401002500 0.988531910 C5 C 0.195824870 0.592670480 0.877800640 C6 C 0.405930890 0.575348230 0.956096570 C7 C 0.129659870 0.327576500 0.794304290 C8 C 0.354343290 0.684949530 0.936566020 C9 C 0.187714900 0.550012470 1.042221610 C10 C 0.153659400 0.285989110 0.869010300 C11 C 0.233037640 0.719717660 0.931917520 C12 C 0.294385700 0.619804430 0.949529850 C13 C 0.132976140 0.685051300 1.151589870 C14 C 0.285055180 0.445145030 0.982025300 C15 C 0.155921470 0.529776580 1.112662270 C16 C 0.186493550 0.418011640 0.910294190 C17 C 0.172300050 0.634865540 0.804104360 C18 C 0.174551820 0.878645510 1.047755160 C19 C 0.197043240 0.724673660 1.009726500 C20 C 0.142285700 0.859395770 1.119152450 C21 C 0.086305200 1.006749960 1.230371550 C22 C 0.076105010 0.815762460 1.265903900 C23 C 0.070612560 0.225884330 0.676328810 C24 C 0.080822800 0.416866910 0.640793280 C25 C 0.521362320 0.537984100 0.961263410 C26 C 0.511159330 0.346989090 0.996789240 N1 N 0.449286540 0.296652490 1.007063570 N2 N 0.467328840 0.634382020 0.944230710 N3 N 0.100623790 0.672317830 1.222720230 N4 N 0.118655790 1.010048810 1.159882350 N5 N 0.096234060 0.199567090 0.750214350 N6 N 0.114275280 0.537296250 0.687385290 O1 O 0.048554600 0.793615670 1.327267450 O2 O 0.067262490 1.143718070 1.262139680 O3 O 0.042154870 0.107781500 0.641782980 O4 O 0.060878380 0.457869880 0.576638010 O5 O 0.573092010 0.598661750 0.949216370 O6 O 0.554388460 0.248534060 1.014332610 H1 H 0.208557620 0.261486720 1.017166700 H2 H 0.329009660 0.200914950 1.026613600 H3 H 0.362067100 0.819705860 0.911486270 H4 H 0.146187850 0.150608950 0.893583640 H5 H 0.240278270 0.855280710 0.906692850 H6 H 0.148462790 0.395435600 1.138276030 H7 H 0.179247160 0.769411470 0.778462580 H8 H 0.181505640 1.014227930 1.023147860 H9 H 0.089128170 0.073071300 0.772871490 H10 H 0.120628560 0.662594500 0.663194720 H11 H 0.125018280 1.136843880 1.137185390 H12 H 0.093534090 0.547310620 1.246866400 H13 H 0.443300160 0.170447290 1.030518280 H14 H 0.474794790 0.759985820 0.920848910 #END data_TH5_00775 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.3706 _cell_length_b 13.8473 _cell_length_c 16.5128 _cell_angle_alpha 90.0 _cell_angle_beta 140.2472 _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 0.286768130 0.504780650 0.566922970 C2 C 0.379062610 0.572274140 0.405255990 C3 C 0.437635720 0.446020530 0.801004330 C4 C 0.536079460 0.465853660 0.928137350 C5 C 0.368028820 0.609085440 0.537426370 C6 C 0.588491960 0.554068110 0.961673090 C7 C 0.326647240 0.484061910 0.371716310 C8 C 0.542517320 0.622540200 0.868110670 C9 C 0.218693990 0.591956810 0.530378850 C10 C 0.294826290 0.458427740 0.421560510 C11 C 0.383768640 0.668040600 0.628986760 C12 C 0.445336600 0.602376410 0.742861590 C13 C 0.064431500 0.676997980 0.443635690 C14 C 0.392828290 0.514003280 0.709265590 C15 C 0.116008690 0.590004320 0.470607850 C16 C 0.315521020 0.520712750 0.503828670 C17 C 0.399712150 0.634949460 0.488674130 C18 C 0.220880930 0.766524450 0.537700050 C19 C 0.271199210 0.680331360 0.563970720 C20 C 0.116839980 0.765212680 0.477162830 C21 C -0.039710000 0.856997970 0.389333810 C22 C -0.097122770 0.760362660 0.352602160 C23 C 0.335546020 0.441998400 0.233885080 C24 C 0.392974730 0.538628810 0.270636070 C25 C 0.738621310 0.508552900 1.188846460 C26 C 0.681209520 0.411914150 1.152107930 N1 N 0.584741780 0.399856820 1.024308130 N2 N 0.686273290 0.570739140 1.089271830 N3 N -0.039018630 0.679100490 0.383561860 N4 N 0.062503100 0.849985790 0.448504750 N5 N 0.307753450 0.423948590 0.288441860 N6 N 0.409280340 0.594831030 0.353403700 O1 O -0.186716020 0.756270990 0.300369170 O2 O -0.081464340 0.933412750 0.367722620 O3 O 0.316318780 0.386121180 0.162312470 O4 O 0.421604830 0.563251750 0.229694320 O5 O 0.823510030 0.528266000 1.297288460 O6 O 0.718271800 0.351109820 1.229940130 H1 H 0.246012410 0.436187730 0.540843390 H2 H 0.397720300 0.377512540 0.776051890 H3 H 0.583751070 0.690604440 0.895078940 H4 H 0.254305260 0.389970780 0.394991620 H5 H 0.424524090 0.736632210 0.655059660 H6 H 0.074728320 0.522107520 0.444254620 H7 H 0.440334320 0.703068420 0.514024110 H8 H 0.260740060 0.835203440 0.563252640 H9 H 0.269971310 0.360006250 0.263342780 H10 H 0.447207730 0.658288080 0.376753530 H11 H 0.099328130 0.914251730 0.472146160 H12 H -0.077890470 0.615961060 0.358767100 H13 H 0.547850520 0.335828750 1.001539300 H14 H 0.725074200 0.634120040 1.114940720 #END data_TH5_00776 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.559 _cell_length_b 18.2807 _cell_length_c 22.1679 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.950550840 0.703644190 0.486839950 C2 C 0.864045140 0.924752970 0.469665080 C3 C 1.004990430 0.640092900 0.389963900 C4 C 1.061241210 0.640438500 0.342742350 C5 C 0.970482740 0.835658750 0.477073460 C6 C 1.118878510 0.696414100 0.338945970 C7 C 0.806407780 0.868778670 0.473463530 C8 C 1.120323700 0.752103680 0.382366000 C9 C 1.005463760 0.707358130 0.542184350 C10 C 0.831200850 0.795811030 0.479100370 C11 C 1.057220430 0.807239960 0.479814100 C12 C 1.064583260 0.751345340 0.428821100 C13 C 1.057520160 0.673174460 0.639487400 C14 C 1.006842820 0.695267730 0.432625000 C15 C 1.002450330 0.662419260 0.592321000 C16 C 0.912741370 0.779582960 0.480877330 C17 C 0.946538370 0.907821020 0.471500630 C18 C 1.117778470 0.774432400 0.584728300 C19 C 1.063203630 0.763436660 0.538382470 C20 C 1.115153790 0.729152890 0.635693400 C21 C 1.171514970 0.696532080 0.735808930 C22 C 1.108377900 0.635211800 0.739966030 C23 C 0.693995630 0.957997510 0.466018380 C24 C 0.757136010 1.019315470 0.461851660 C25 C 1.177633060 0.642528960 0.246108900 C26 C 1.114489380 0.581213050 0.250265060 N1 N 1.062013950 0.586156370 0.298565260 N2 N 1.173664400 0.694589120 0.291210260 N3 N 1.057102510 0.629441620 0.691014330 N4 N 1.168745520 0.737882170 0.683665700 N5 N 0.725008900 0.888128390 0.471453450 N6 N 0.836659850 0.996558620 0.464100720 O1 O 1.104212790 0.595097670 0.783113650 O2 O 1.219958770 0.707495980 0.775488200 O3 O 0.622413230 0.970398300 0.464612610 O4 O 0.738157940 1.082800840 0.456966960 O5 O 1.227046780 0.644729590 0.206109050 O6 O 1.111290430 0.532333170 0.213724360 H1 H 0.905732290 0.660120430 0.489792680 H2 H 0.960624870 0.596508010 0.392490080 H3 H 1.165190420 0.795182620 0.379012350 H4 H 0.786092870 0.752891070 0.482004550 H5 H 1.102034210 0.850767760 0.476861530 H6 H 0.958074920 0.618928170 0.595705950 H7 H 0.990665860 0.951562680 0.468528790 H8 H 1.162631790 0.817609080 0.582239570 H9 H 0.682682910 0.848297440 0.474150180 H10 H 0.877578610 1.037568810 0.461306770 H11 H 1.210712060 0.778076870 0.681569730 H12 H 1.015824050 0.588794360 0.694401020 H13 H 1.020744670 0.545377020 0.300705790 H14 H 1.215644880 0.734648060 0.287871130 #END data_TH5_00777 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.0386 _cell_length_b 14.5246 _cell_length_c 24.3078 _cell_angle_alpha 90.0 _cell_angle_beta 38.6965 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.403886650 0.742050480 0.757807280 C2 C -0.060066240 0.906766310 0.969465300 C3 C 0.613929310 0.706845740 0.759036720 C4 C 0.634437620 0.667453010 0.803345720 C5 C 0.102451080 0.764244000 0.909441520 C6 C 0.489831300 0.624532730 0.884994250 C7 C 0.084535330 0.949686130 0.887817070 C8 C 0.324564640 0.620962840 0.922420280 C9 C 0.329855150 0.661238000 0.753295420 C10 C 0.238929420 0.899325150 0.816645940 C11 C 0.136259650 0.662618140 0.908916060 C12 C 0.305484660 0.660019280 0.878244610 C13 C 0.308085540 0.554278940 0.686459610 C14 C 0.450353340 0.703015490 0.796447660 C15 C 0.391376580 0.629673480 0.679331660 C16 C 0.247315930 0.807241750 0.827646190 C17 C -0.050433330 0.813438300 0.980031130 C18 C 0.102003750 0.543794510 0.842713270 C19 C 0.184982860 0.618241810 0.835092120 C20 C 0.163471940 0.511362390 0.768108610 C21 C 0.134277700 0.399097800 0.703036140 C22 C 0.292691660 0.446113140 0.613593780 C23 C -0.076232420 1.098599730 0.945862050 C24 C -0.234633950 1.051584310 1.035307990 C25 C 0.672800290 0.585891500 0.895938140 C26 C 0.831207230 0.632915570 0.806498530 N1 N 0.796373270 0.669410950 0.768581410 N2 N 0.516251330 0.586269970 0.926746300 N3 N 0.364784750 0.519724010 0.613992550 N4 N 0.084641940 0.436590520 0.772159830 N5 N 0.069133460 1.042645010 0.880286020 N6 N -0.210984790 0.959501770 1.038447280 O1 O 0.349469380 0.420189100 0.547858100 O2 O 0.059100050 0.333995090 0.711812450 O3 O -0.079489440 1.178824060 0.934175870 O4 O -0.369850890 1.092641310 1.098144470 O5 O 0.685200130 0.551216120 0.936117360 O6 O 0.975577180 0.637426020 0.772166460 H1 H 0.516325330 0.775425600 0.694320150 H2 H 0.726719190 0.739904440 0.695862250 H3 H 0.213472020 0.587576000 0.985657130 H4 H 0.350120330 0.933207220 0.753718700 H5 H 0.023813190 0.629249210 0.972405690 H6 H 0.503223860 0.662403420 0.615818270 H7 H -0.163124090 0.780869150 1.043512050 H8 H -0.010044510 0.510081200 0.905610970 H9 H 0.172476280 1.074580680 0.821721410 H10 H -0.316479970 0.929450490 1.097806500 H11 H -0.019926430 0.404887350 0.830676950 H12 H 0.469063150 0.550011260 0.554588940 H13 H 0.902012000 0.700181870 0.709672030 H14 H 0.413047490 0.555043070 0.985753980 #END data_TH5_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 91.2984 _cell_length_b 8.802 _cell_length_c 16.2262 _cell_angle_alpha 90.0 _cell_angle_beta 25.6899 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.371227430 0.387872640 0.178950960 C2 C 0.284735790 0.682878750 0.634297060 C3 C 0.371355670 0.185035230 0.061585500 C4 C 0.370186810 0.154676800 -0.017211200 C5 C 0.337235030 0.604741270 0.306604930 C6 C 0.367903290 0.274633330 -0.062186220 C7 C 0.287019590 0.562927090 0.679272270 C8 C 0.366785220 0.425073000 -0.028406210 C9 C 0.401014580 0.497949420 0.033450920 C10 C 0.314635150 0.463429060 0.536572530 C11 C 0.367000960 0.609879320 0.095717270 C12 C 0.367950150 0.454020380 0.049411540 C13 C 0.453551420 0.599142440 -0.182509940 C14 C 0.370238470 0.333847110 0.094464250 C15 C 0.428202440 0.488129770 -0.051126520 C16 C 0.339522610 0.484570430 0.351661750 C17 C 0.310065360 0.703465480 0.446572680 C18 C 0.423631710 0.728175460 -0.141108730 C19 C 0.398726500 0.618126540 -0.011600970 C20 C 0.451266990 0.719104750 -0.227475800 C21 C 0.505315000 0.829015240 -0.452201080 C22 C 0.507816880 0.697604670 -0.402937710 C23 C 0.233014790 0.637876340 1.019150200 C24 C 0.230511340 0.769272190 0.969884240 C25 C 0.367732860 0.095559900 -0.179350380 C26 C 0.370231630 -0.035848400 -0.130067710 N1 N 0.371227660 0.006809100 -0.053192930 N2 N 0.366803590 0.239180190 -0.140312790 N3 N 0.481483080 0.594611890 -0.271832400 N4 N 0.477057060 0.827000170 -0.358932340 N5 N 0.261247070 0.546726330 0.867865720 N6 N 0.256824520 0.779096530 0.780740170 O1 O 0.531221000 0.685889390 -0.474318880 O2 O 0.526637670 0.926763630 -0.564648510 O3 O 0.211715520 0.616464610 1.179121640 O4 O 0.207124390 0.857318450 1.088814210 O5 O 0.366656900 0.073992490 -0.247322210 O6 O 0.371233990 -0.166897800 -0.156962170 H1 H 0.373002580 0.294600200 0.213926060 H2 H 0.373124220 0.091351320 0.095881400 H3 H 0.365016620 0.517105750 -0.063732380 H4 H 0.316160590 0.370930280 0.572899210 H5 H 0.365223610 0.703155980 0.060756530 H6 H 0.430212710 0.395731070 -0.017311950 H7 H 0.308056240 0.796686470 0.413265410 H8 H 0.422104830 0.821506050 -0.176908750 H9 H 0.262549670 0.460626750 0.902510350 H10 H 0.254827670 0.866232360 0.750429080 H11 H 0.475756550 0.914295140 -0.392842180 H12 H 0.483479650 0.508659340 -0.240781240 H13 H 0.372871110 -0.081004670 -0.021428130 H14 H 0.365153040 0.324614520 -0.173525130 #END data_TH5_00779 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.9617 _cell_length_b 30.4918 _cell_length_c 12.1901 _cell_angle_alpha 90.0 _cell_angle_beta 133.119 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.258952770 0.420109470 0.181049320 C2 C 0.124717860 0.311821880 -0.128295120 C3 C 0.186847730 0.455498600 0.268232850 C4 C 0.156375940 0.449996310 0.339939060 C5 C 0.214708410 0.343149740 0.119031570 C6 C 0.162296880 0.408907850 0.397944990 C7 C 0.118799050 0.352909430 -0.186300970 C8 C 0.198693220 0.373278490 0.384301290 C9 C 0.352948070 0.403536840 0.300844160 C10 C 0.161207880 0.389291150 -0.090652290 C11 C 0.269910350 0.344066020 0.288400150 C12 C 0.228605120 0.378996330 0.313358900 C13 C 0.509235120 0.404977800 0.463462070 C14 C 0.222675080 0.420159290 0.255250830 C15 C 0.427468080 0.424798240 0.352459410 C16 C 0.208777280 0.384311840 0.060920630 C17 C 0.173053440 0.307070920 0.025423000 C18 C 0.439316670 0.342577200 0.468520100 C19 C 0.358880010 0.362373280 0.358951660 C20 C 0.515156270 0.363888150 0.521460970 C21 C 0.676528930 0.363452700 0.691808300 C22 C 0.670042260 0.408463940 0.628269050 C23 C 0.025777130 0.322538040 -0.443951070 C24 C 0.032254310 0.277528430 -0.380409520 C25 C 0.094210060 0.437737110 0.487914260 C26 C 0.087717570 0.482747100 0.424360200 N1 N 0.119693520 0.484521500 0.356016050 N2 N 0.131161510 0.404927550 0.468379230 N3 N 0.586361710 0.424987090 0.519399230 N4 N 0.597831380 0.345389420 0.631747550 N5 N 0.070018160 0.356125590 -0.339905340 N6 N 0.081489990 0.276532760 -0.227538410 O1 O 0.733857730 0.427842560 0.670994340 O2 O 0.745749390 0.345335760 0.787487080 O3 O -0.015205260 0.327935730 -0.575660580 O4 O -0.003340440 0.245428600 -0.459183330 O5 O 0.068661270 0.431698060 0.550357470 O6 O 0.056751420 0.514206500 0.433840460 H1 H 0.254348660 0.452058150 0.135942680 H2 H 0.181961680 0.487443240 0.223723980 H3 H 0.202969490 0.341609120 0.429591250 H4 H 0.156208950 0.420953380 -0.136695530 H5 H 0.274510980 0.312115870 0.333495950 H6 H 0.423603920 0.456612970 0.308310210 H7 H 0.177223800 0.275119500 0.069187550 H8 H 0.444619400 0.310775750 0.514164130 H9 H 0.065151880 0.385588470 -0.383428430 H10 H 0.085166980 0.246654900 -0.187285780 H11 H 0.603143700 0.315727940 0.674713560 H12 H 0.583121010 0.454667590 0.478585520 H13 H 0.114966130 0.514389150 0.314668890 H14 H 0.134994350 0.375454170 0.510823980 #END data_TH5_00780 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 17.0183 _cell_length_b 15.2267 _cell_length_c 12.4091 _cell_angle_alpha 90.0 _cell_angle_beta 73.7957 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.159836000 0.244974210 0.890988670 C2 C 0.269987830 0.495392880 0.918862840 C3 C 0.213895910 0.159594890 0.703121290 C4 C 0.280490090 0.119776710 0.625942340 C5 C 0.270042820 0.337417650 0.918826770 C6 C 0.357749140 0.119757190 0.645456090 C7 C 0.192728270 0.495413300 0.899353270 C8 C 0.368495300 0.159558080 0.742167180 C9 C 0.160200530 0.198728630 1.000184210 C10 C 0.154049930 0.415767130 0.889557540 C11 C 0.302820590 0.244939280 0.927103530 C12 C 0.302440910 0.198710570 0.817900350 C13 C 0.104866340 0.119756450 1.172608680 C14 C 0.225041850 0.198728550 0.798352410 C15 C 0.094134540 0.159585600 1.075905920 C16 C 0.192644460 0.337437860 0.899279220 C17 C 0.308652650 0.415726480 0.928600450 C18 C 0.248728930 0.159554280 1.114961220 C19 C 0.237598540 0.198711640 1.019736010 C20 C 0.182123480 0.119741930 1.192127120 C21 C 0.128705000 0.038330790 1.370762530 C22 C 0.044072480 0.038349480 1.349382900 C23 C 0.189047600 0.658252940 0.898502290 C24 C 0.273686940 0.658230670 0.919864230 C25 C 0.418525090 0.038397620 0.468635740 C26 C 0.333892060 0.038425240 0.447254860 N1 N 0.272604050 0.079428970 0.528636240 N2 N 0.422265700 0.079392260 0.566435370 N3 N 0.040339630 0.079387560 1.251608010 N4 N 0.189997840 0.079362500 1.289420120 N5 N 0.156534990 0.576191350 0.890238410 N6 N 0.306193710 0.576151960 0.928040910 O1 O -0.014762430 0.004744340 1.413857670 O2 O 0.140381220 0.004696640 1.453038330 O3 O 0.153788420 0.725500270 0.889650760 O4 O 0.308947540 0.725459040 0.928796090 O5 O 0.477358270 0.004813860 0.404130370 O6 O 0.322216120 0.004872390 0.364930530 H1 H 0.099761040 0.244991460 0.875816920 H2 H 0.154343580 0.159244140 0.687223770 H3 H 0.428557500 0.159180750 0.756477210 H4 H 0.094243600 0.416510780 0.874451300 H5 H 0.362895260 0.244929090 0.942276150 H6 H 0.034073900 0.159233300 1.061590220 H7 H 0.368458790 0.416438810 0.943708390 H8 H 0.308279250 0.159180800 1.130864960 H9 H 0.100741490 0.577251360 0.876155310 H10 H 0.361986910 0.577181580 0.942126250 H11 H 0.245421440 0.078824690 1.304655310 H12 H -0.015818870 0.078880490 1.238659920 H13 H 0.217182740 0.078931480 0.513393280 H14 H 0.478424970 0.078856980 0.579380620 #END data_TH5_00781 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 18.859 _cell_length_b 7.2123 _cell_length_c 33.9642 _cell_angle_alpha 90.0 _cell_angle_beta 145.4523 _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 0.993237620 0.497175310 0.391992400 C2 C 0.768620380 0.082240920 0.346722260 C3 C 1.234286200 0.480208160 0.512148120 C4 C 1.344569870 0.377432370 0.558132620 C5 C 0.906725070 0.184579040 0.358381530 C6 C 1.340578660 0.200332650 0.539348290 C7 C 0.772607220 0.259340140 0.365503920 C8 C 1.226299430 0.125821500 0.474560890 C9 C 0.942012760 0.498399610 0.326549140 C10 C 0.844244510 0.399667800 0.380794510 C11 C 0.985849600 0.169413070 0.357227560 C12 C 1.117898190 0.228196630 0.429491320 C13 C 0.857366930 0.628745670 0.228344330 C14 C 1.121897030 0.405618020 0.448309080 C15 C 0.902047220 0.651580370 0.287257350 C16 C 0.910721750 0.361997290 0.377198810 C17 C 0.836264110 0.045276930 0.343209140 C18 C 0.894046920 0.297198840 0.249664190 C19 C 0.938009660 0.320978950 0.307728980 C20 C 0.853367100 0.451645780 0.209556830 C21 C 0.765943970 0.577715710 0.107456450 C22 C 0.770321390 0.771720180 0.128035940 C23 C 0.630415170 0.162151620 0.354349680 C24 C 0.626056800 -0.031861190 0.333781030 C25 C 1.569913120 0.162968580 0.651681490 C26 C 1.574283720 0.356968680 0.672261170 N1 N 1.460284990 0.446078750 0.623095180 N2 N 1.452553960 0.103011430 0.586708300 N3 N 0.815966900 0.778453120 0.186947900 N4 N 0.808214230 0.435382620 0.150552290 N5 N 0.703864960 0.289917660 0.368335090 N6 N 0.696132980 -0.053142270 0.331946530 O1 O 0.736119490 0.908079470 0.094817280 O2 O 0.728116260 0.552452850 0.057100200 O3 O 0.573426890 0.199355820 0.357933520 O4 O 0.565450150 -0.156300420 0.320236940 O5 O 1.662861490 0.070194850 0.689870720 O6 O 1.670871630 0.425815980 0.727598970 H1 H 0.996337850 0.634882420 0.406597450 H2 H 1.238401290 0.617175440 0.527193830 H3 H 1.224235510 -0.011403030 0.460526540 H4 H 0.846697910 0.536288580 0.395282190 H5 H 0.982742440 0.031701790 0.342621460 H6 H 0.904753830 0.789276070 0.301348920 H7 H 0.832536760 -0.092288100 0.328613120 H8 H 0.890559260 0.160704170 0.234668100 H9 H 0.705825630 0.417131610 0.381817670 H10 H 0.692344100 -0.181711290 0.318308570 H11 H 0.804770420 0.308359120 0.136336180 H12 H 0.818285490 0.907205980 0.199861280 H13 H 1.464640520 0.573770560 0.637392280 H14 H 1.451148850 -0.025066400 0.573873460 #END data_TH5_00782 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 28.6255 _cell_length_b 10.644 _cell_length_c 20.2148 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.615474560 0.679518640 0.745877070 C2 C 0.546165740 1.026573010 0.697600790 C3 C 0.701520370 0.652693100 0.706741900 C4 C 0.747581260 0.697088290 0.708763040 C5 C 0.599855040 0.903268340 0.762128740 C6 C 0.758655210 0.803318700 0.746633650 C7 C 0.535090360 0.920343330 0.659731740 C8 C 0.723679690 0.865267050 0.782520960 C9 C 0.604549240 0.662577310 0.819356720 C10 C 0.556614520 0.804948670 0.673295220 C11 C 0.635968790 0.876122010 0.815964550 C12 C 0.678309300 0.820823500 0.780247230 C13 C 0.577855180 0.556711230 0.917456610 C14 C 0.667215530 0.714399550 0.742309230 C15 C 0.585778760 0.556970980 0.849053320 C16 C 0.588760560 0.796847160 0.724190280 C17 C 0.578776550 1.017523590 0.749075560 C18 C 0.607932880 0.769544210 0.924833000 C19 C 0.615641530 0.769001290 0.857295850 C20 C 0.588925890 0.662943780 0.955326810 C21 C 0.561933900 0.558787620 1.058217930 C22 C 0.549804840 0.442416060 1.016732360 C23 C 0.479222080 1.042465810 0.591454380 C24 C 0.491358070 1.158840640 0.632935050 C25 C 0.842010120 0.790468540 0.713811280 C26 C 0.829878230 0.674103090 0.672321270 N1 N 0.783474530 0.638420610 0.673843740 N2 N 0.804926390 0.844204390 0.747203100 N3 N 0.559014990 0.452758780 0.949848980 N4 N 0.580459000 0.658549300 1.023208800 N5 N 0.502456290 0.933659490 0.609013410 N6 N 0.523907640 1.139437870 0.682374460 O1 O 0.533386760 0.348841160 1.041190840 O2 O 0.555628400 0.562154620 1.117239740 O3 O 0.451311930 1.046504330 0.546734200 O4 O 0.473563180 1.259837400 0.622768440 O5 O 0.881261520 0.831564340 0.716780600 O6 O 0.859021210 0.618258060 0.640718280 H1 H 0.606862570 0.596918100 0.716429730 H2 H 0.693318100 0.570377050 0.677273200 H3 H 0.732622180 0.947421900 0.811680970 H4 H 0.547794810 0.723284440 0.643681650 H5 H 0.644578100 0.958727830 0.845409340 H6 H 0.577085850 0.474247440 0.820189060 H7 H 0.587101170 1.100324910 0.778095200 H8 H 0.616379260 0.851293020 0.954599880 H9 H 0.494101590 0.857762360 0.581242000 H10 H 0.531551810 1.216966880 0.709293380 H11 H 0.588278630 0.734558730 1.051206790 H12 H 0.550840180 0.375345900 0.923150810 H13 H 0.776009000 0.561604350 0.646265580 H14 H 0.813456160 0.920803770 0.774325890 #END data_TH5_00783 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 15.0151 _cell_length_b 12.3573 _cell_length_c 33.4832 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.511811830 0.193361580 0.906926330 C2 C 0.373056990 0.371407440 0.815586570 C3 C 0.425068200 0.039527290 0.943064140 C4 C 0.379079810 -0.058768450 0.939903290 C5 C 0.451295740 0.214468230 0.839570950 C6 C 0.368775720 -0.108354880 0.902533120 C7 C 0.383363320 0.420995820 0.852955800 C8 C 0.404446730 -0.059695880 0.868284650 C9 C 0.600637410 0.165798180 0.887074550 C10 C 0.427975150 0.366704380 0.883771900 C11 C 0.492741540 0.101592410 0.837764440 C12 C 0.449736430 0.037322690 0.871672690 C13 C 0.759845260 0.154644100 0.880221140 C14 C 0.460060690 0.086997630 0.909110550 C15 C 0.684718700 0.185062410 0.902364530 C16 C 0.461618920 0.264144950 0.877008080 C17 C 0.407352820 0.267474620 0.808992310 C18 C 0.664101630 0.085849720 0.827584010 C19 C 0.590315280 0.116125620 0.849636040 C20 C 0.749542060 0.105064750 0.842849860 C21 C 0.913165050 0.091235640 0.834038670 C22 C 0.924451760 0.145551260 0.874976670 C23 C 0.303215650 0.585097200 0.829979280 C24 C 0.291918070 0.530770360 0.789043280 C25 C 0.284796820 -0.260911600 0.932523070 C26 C 0.296078500 -0.206587000 0.973460230 N1 N 0.342501480 -0.110030130 0.973173700 N2 N 0.322539380 -0.206085220 0.900782670 N3 N 0.846074940 0.172195770 0.894245760 N4 N 0.826115910 0.076156820 0.821851230 N5 N 0.348185820 0.524446770 0.858185960 N6 N 0.328227910 0.428391580 0.785795740 O1 O 0.996920090 0.163447540 0.889126850 O2 O 0.976229740 0.063863910 0.814086400 O3 O 0.274634450 0.674515290 0.836806400 O4 O 0.253915090 0.574921480 0.761767070 O5 O 0.245602380 -0.345541530 0.928588090 O6 O 0.266275340 -0.245951450 1.003630960 H1 H 0.519824100 0.231921260 0.935983850 H2 H 0.432674450 0.077239950 0.972134660 H3 H 0.396095590 -0.098751340 0.839498110 H4 H 0.435590210 0.405812760 0.912589680 H5 H 0.484726390 0.063040080 0.808705770 H6 H 0.693427500 0.223391200 0.931262650 H7 H 0.399017420 0.229812690 0.779953020 H8 H 0.656858580 0.047420210 0.798622850 H9 H 0.355114230 0.561296460 0.885012170 H10 H 0.320265560 0.393617820 0.758651660 H11 H 0.819731120 0.040275400 0.794819820 H12 H 0.854570480 0.207932490 0.921186270 H13 H 0.349393890 -0.075179830 1.000363330 H14 H 0.314558390 -0.242858170 0.874000880 #END data_TH5_00784 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.3981 _cell_length_b 25.0111 _cell_length_c 16.027 _cell_angle_alpha 90.0 _cell_angle_beta 108.6505 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.394721130 0.073007390 0.785204090 C2 C 0.976594570 0.068737700 0.956818470 C3 C 0.275882380 0.160862050 0.697844000 C4 C 0.297319070 0.198091170 0.636350670 C5 C 0.738690480 0.065135680 0.813682660 C6 C 0.440795870 0.191087960 0.597588560 C7 C 0.833120100 0.075738950 0.995581280 C8 C 0.562989350 0.146849320 0.620281230 C9 C 0.374799370 0.020637880 0.733870420 C10 C 0.641280440 0.077431870 0.942827380 C11 C 0.660258010 0.060046250 0.713467470 C12 C 0.540840900 0.110299580 0.681035030 C13 C 0.236881310 -0.063761310 0.674263580 C14 C 0.397102250 0.117314890 0.719865860 C15 C 0.234676270 -0.017701200 0.723701520 C16 C 0.594956590 0.072150890 0.852515140 C17 C 0.928386130 0.063420550 0.865259800 C18 C 0.521787060 -0.031718370 0.646145320 C19 C 0.518539420 0.013620750 0.695040680 C20 C 0.380364400 -0.070766660 0.635506520 C21 C 0.244906220 -0.158087010 0.572243590 C22 C 0.087730590 -0.150413830 0.614702960 C23 C 1.071630570 0.079767590 1.144939630 C24 C 1.228804750 0.072102840 1.102475250 C25 C 0.344692890 0.274031340 0.509708710 C26 C 0.187529290 0.281705300 0.552176490 N1 N 0.179021890 0.242677210 0.611840040 N2 N 0.456957490 0.229111840 0.536753540 N3 N 0.099069910 -0.103625700 0.661967140 N4 N 0.377022880 -0.117196980 0.586891740 N5 N 0.887593360 0.080858250 1.086907700 N6 N 1.165521340 0.067291180 1.011819880 O1 O -0.036497980 -0.183137190 0.607033760 O2 O 0.251602320 -0.197198230 0.529188390 O3 O 1.107467700 0.084479250 1.223537560 O4 O 1.395588840 0.070435400 1.145693650 O5 O 0.367687180 0.305229180 0.456513780 O6 O 0.079597190 0.319299540 0.534369840 H1 H 0.283160590 0.078452170 0.815346400 H2 H 0.164352430 0.166654160 0.727463600 H3 H 0.673597630 0.141800920 0.589891960 H4 H 0.531312120 0.082870060 0.973493230 H5 H 0.771829080 0.054601210 0.683331620 H6 H 0.122969000 -0.012666790 0.753429540 H7 H 1.040548260 0.058014940 0.835912900 H8 H 0.632225240 -0.037530050 0.615870070 H9 H 0.785559640 0.085935460 1.115846930 H10 H 1.270703490 0.062260810 0.984773630 H11 H 0.479716370 -0.122814060 0.558505400 H12 H -0.005450630 -0.099128090 0.689565660 H13 H 0.074769270 0.248274260 0.639288050 H14 H 0.559907830 0.224591710 0.508210600 #END data_TH5_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 21.8284 _cell_length_b 8.4019 _cell_length_c 15.1832 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.017263000 0.856899060 0.048911480 C2 C 0.102137870 1.286946660 0.143136140 C3 C -0.101531220 0.837592270 0.059075310 C4 C -0.158479550 0.900838190 0.034805010 C5 C 0.046000270 1.137072320 0.034937530 C6 C -0.161361080 1.035712060 -0.019385080 C7 C 0.105021580 1.152073430 0.197324920 C8 C -0.107297430 1.107483690 -0.049359170 C9 C 0.047629430 0.831309880 -0.040696790 C10 C 0.078158330 1.008931450 0.169917290 C11 C 0.011930730 1.106513550 -0.051378400 C12 C -0.051284400 1.044291980 -0.025086820 C13 C 0.101604940 0.689927220 -0.154525780 C14 C -0.048397710 0.909172380 0.029199750 C15 C 0.075828020 0.693772390 -0.070031050 C16 C 0.048887820 1.001956110 0.089225020 C17 C 0.072389000 1.278824440 0.061479850 C18 C 0.070068530 0.963662060 -0.178463900 C19 C 0.044744900 0.966429250 -0.094984110 C20 C 0.098727470 0.824803320 -0.208713820 C21 C 0.154222350 0.685377930 -0.328584330 C22 C 0.157376420 0.537628810 -0.269222420 C23 C 0.163034260 1.300239780 0.311382100 C24 C 0.159870340 1.447994270 0.252023230 C25 C -0.274965770 1.033461870 -0.016121570 C26 C -0.271809000 0.885720170 0.043247390 N1 N -0.213409050 0.833327760 0.063095500 N2 N -0.218991340 1.094598170 -0.041876620 N3 N 0.130550160 0.554381590 -0.187306250 N4 N 0.124978090 0.815659260 -0.292275300 N5 N 0.135072710 1.165565950 0.278010160 N6 N 0.129491350 1.426829380 0.173036100 O1 O 0.181664450 0.415855800 -0.292923070 O2 O 0.175872960 0.686686730 -0.401745260 O3 O 0.188256170 1.302523230 0.382131560 O4 O 0.182449560 1.573380960 0.273323710 O5 O -0.323132730 1.091446130 -0.038416840 O6 O -0.317345840 0.820624950 0.070422040 H1 H 0.019505090 0.752026330 0.091049010 H2 H -0.099807300 0.733143710 0.101047830 H3 H -0.110035260 1.211853260 -0.091280480 H4 H 0.080647440 0.905216910 0.212365140 H5 H 0.009691560 1.211392660 -0.093511400 H6 H 0.078304000 0.588711950 -0.028607310 H7 H 0.070417830 1.383921060 0.020028320 H8 H 0.068090310 1.067420670 -0.220934560 H9 H 0.137529010 1.069159580 0.317855650 H10 H 0.127778310 1.525219220 0.134620610 H11 H 0.123255390 0.912117280 -0.332162280 H12 H 0.132989890 0.456049110 -0.148926790 H13 H -0.212057760 0.735889600 0.102276290 H14 H -0.221802630 1.191942000 -0.080968840 #END data_TH5_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,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.6736 _cell_length_b 36.5767 _cell_length_c 12.8845 _cell_angle_alpha 90.0 _cell_angle_beta 145.5766 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.311750680 0.818559500 0.879669210 C2 C 0.087608270 0.809885270 0.293781020 C3 C 0.457393460 0.854535170 1.060218730 C4 C 0.494810930 0.887708530 1.087336030 C5 C 0.177735420 0.842910320 0.567447540 C6 C 0.437849270 0.918322670 0.980778490 C7 C 0.144566850 0.779270810 0.400335440 C8 C 0.343410410 0.915795160 0.846988790 C9 C 0.263807400 0.830141460 0.901254960 C10 C 0.218549890 0.780585630 0.591711520 C11 C 0.206329830 0.875217350 0.682459090 C12 C 0.307048680 0.882949000 0.821121830 C13 C 0.223140370 0.827750970 1.015270900 C14 C 0.364113650 0.852279720 0.927874590 C15 C 0.272132020 0.813648000 1.011067290 C16 C 0.234798470 0.812240870 0.674195370 C17 C 0.104569150 0.841847680 0.378485630 C18 C 0.158142260 0.874905030 0.797829010 C19 C 0.206739830 0.860810170 0.794499740 C20 C 0.166173770 0.858363390 0.908704590 C21 C 0.121598030 0.857334690 1.021256790 C22 C 0.183999930 0.823799280 1.137990540 C23 C 0.054318440 0.743793490 0.123227530 C24 C -0.008073270 0.777332010 0.006500880 C25 C 0.569898700 0.956271630 1.140123190 C26 C 0.632296640 0.922734160 1.256842770 N1 N 0.588346950 0.891462010 1.218828020 N2 N 0.478004780 0.950765650 1.012410100 N3 N 0.229068340 0.812170500 1.123546760 N4 N 0.118712680 0.871470570 0.917106060 N5 N 0.125150120 0.748055370 0.310295620 N6 N 0.014808860 0.807358480 0.103884180 O1 O 0.192706760 0.808801000 1.235185670 O2 O 0.078330400 0.870278870 1.021225120 O3 O 0.041914330 0.715775420 0.055328390 O4 O -0.072450500 0.777257400 -0.158643850 O5 O 0.599548680 0.985305800 1.159361310 O6 O 0.713931040 0.923825960 1.373311430 H1 H 0.356040470 0.794754210 0.962521520 H2 H 0.502090100 0.830999860 1.143443960 H3 H 0.299918230 0.939656650 0.765234660 H4 H 0.262228720 0.756734970 0.672935870 H5 H 0.162035570 0.899021080 0.599594420 H6 H 0.316043460 0.789939450 1.094086690 H7 H 0.060058560 0.865394110 0.294737910 H8 H 0.113855770 0.898590960 0.715857870 H9 H 0.165682790 0.725728660 0.385430380 H10 H -0.026917400 0.829248540 0.025128010 H11 H 0.077309390 0.893561900 0.840914280 H12 H 0.269931240 0.790046540 1.201247500 H13 H 0.630344920 0.869587750 1.296814890 H14 H 0.437738100 0.973107640 0.936515950 #END data_TH5_00787 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 28.3134 _cell_length_b 15.085 _cell_length_c 12.8462 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.868657660 0.491038670 0.503781510 C2 C 0.943027140 0.365360980 0.251455390 C3 C 0.874868280 0.662699170 0.518923570 C4 C 0.867015540 0.745517440 0.472658020 C5 C 0.878044780 0.449278540 0.321014270 C6 C 0.846931200 0.750665060 0.373099900 C7 C 0.963110790 0.360210220 0.351012750 C8 C 0.834679980 0.672999950 0.319702130 C9 C 0.819558360 0.449172970 0.498145570 C10 C 0.940407140 0.399945920 0.435964470 C11 C 0.831487610 0.500564530 0.319527040 C12 C 0.842553380 0.591534590 0.365935850 C13 C 0.750229560 0.373905920 0.560614230 C14 C 0.862673150 0.586377760 0.465674810 C15 C 0.795230920 0.409286280 0.578900270 C16 C 0.898165220 0.444120440 0.420751270 C17 C 0.900217440 0.410251280 0.236741300 C18 C 0.755043240 0.419577300 0.379680330 C19 C 0.799438130 0.454326690 0.398406570 C20 C 0.730146340 0.379047610 0.461055170 C21 C 0.657742670 0.301715130 0.520788840 C22 C 0.679743690 0.296079790 0.629850620 C23 C 1.031028350 0.273451140 0.283975990 C24 C 1.009029420 0.279100630 0.174911550 C25 C 0.850480490 0.914942960 0.375625890 C26 C 0.872485630 0.909303550 0.484684630 N1 N 0.878660640 0.824465440 0.522919310 N2 N 0.839755370 0.834437590 0.330061170 N3 N 0.724204020 0.333013150 0.639249010 N4 N 0.685300640 0.342970440 0.446386950 N5 N 1.005735930 0.314894880 0.362052110 N6 N 0.966829200 0.324865770 0.169197980 O1 O 0.659407740 0.261695230 0.701906920 O2 O 0.619074270 0.272039630 0.501989490 O3 O 1.067837460 0.235365920 0.299767970 O4 O 1.027513430 0.245731810 0.099836930 O5 O 0.843187600 0.985022490 0.333188320 O6 O 0.883530500 0.974684370 0.533103630 H1 H 0.884275190 0.487033830 0.581194410 H2 H 0.890434340 0.659446910 0.596025970 H3 H 0.819153560 0.677717970 0.242665370 H4 H 0.956254310 0.395574660 0.512711600 H5 H 0.815872810 0.504565030 0.242111170 H6 H 0.810458470 0.404959480 0.656257980 H7 H 0.884968750 0.413848330 0.159352360 H8 H 0.739177930 0.423209900 0.302898130 H9 H 1.020667820 0.310616630 0.433486090 H10 H 0.952756280 0.328033010 0.096842960 H11 H 0.670337390 0.346188280 0.374907910 H12 H 0.738248920 0.328795340 0.711556650 H13 H 0.893199720 0.821802580 0.594853590 H14 H 0.825282330 0.839210760 0.258212610 #END data_TH5_00788 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 28.3713 _cell_length_b 10.7963 _cell_length_c 96.7259 _cell_angle_alpha 90.0 _cell_angle_beta 174.8102 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.358315040 0.925348700 0.299548710 C2 C -0.938930690 0.759115380 -0.058130910 C3 C 0.734232800 0.807913050 0.388081090 C4 C 0.645252260 0.758661710 0.348895110 C5 C -0.564749830 0.873262950 0.032263460 C6 C 0.151792320 0.769002900 0.198642430 C7 C -0.445480700 0.748777480 0.092119160 C8 C -0.253205970 0.828602670 0.087417920 C9 C 0.184665540 1.059727400 0.246937490 C10 C -0.009585020 0.801152110 0.212974910 C11 C -0.554943340 0.944486850 0.021472610 C12 C -0.162021950 0.876944140 0.127071940 C13 C 0.245336920 1.281803440 0.265863990 C14 C 0.332332940 0.866586450 0.277596960 C15 C 0.461507090 1.164652370 0.331456590 C16 C -0.070405270 0.862903940 0.182785690 C17 C -0.997026220 0.821841420 -0.087689810 C18 C -0.525940370 1.185347220 0.030792300 C19 C -0.309695570 1.070088040 0.096411000 C20 C -0.248135910 1.292145540 0.115608460 C21 C -0.208667400 1.521537180 0.128091100 C22 C 0.331902970 1.510207750 0.292687710 C23 C -0.808104610 0.630655770 0.005970220 C24 C -1.348660080 0.641970750 -0.158623670 C25 C 0.451206940 0.658207350 0.265092680 C26 C 0.991762190 0.646870340 0.429685940 N1 N 1.036669130 0.698621100 0.455816510 N2 N 0.080769770 0.718651020 0.164756590 N3 N 0.507813040 1.390491920 0.346015780 N4 N -0.448127540 1.410525770 0.054945950 N5 N -0.405803470 0.685576910 0.116235530 N6 N -1.361688340 0.705612150 -0.174820120 O1 O 0.583091480 1.600005700 0.369364000 O2 O -0.407791200 1.620773460 0.067650430 O3 O -0.742396630 0.577385590 0.035998600 O4 O -1.733292400 0.598114430 -0.265720570 O5 O 0.359345670 0.616946210 0.226917530 O6 O 1.350243400 0.596152720 0.528636000 H1 H 0.742009380 0.917307720 0.416379490 H2 H 1.117669650 0.799414610 0.504722420 H3 H -0.633754920 0.836108270 -0.028565060 H4 H 0.370677860 0.792619810 0.328868930 H5 H -0.938655040 0.952523570 -0.095362340 H6 H 0.843790930 1.157668760 0.447858720 H7 H -1.380743080 0.829322900 -0.204418500 H8 H -0.907665140 1.194375110 -0.085435180 H9 H -0.051947750 0.677361210 0.224136790 H10 H -1.720500530 0.712319570 -0.283919100 H11 H -0.804065060 1.419466480 -0.053429750 H12 H 0.864554480 1.384495110 0.454642690 H13 H 1.395067210 0.690421320 0.564786640 H14 H -0.273498350 0.725398560 0.056727280 #END data_TH5_00789 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.5054 _cell_length_b 12.0181 _cell_length_c 45.2161 _cell_angle_alpha 90.0 _cell_angle_beta 68.9722 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.311734500 0.390377960 0.850755330 C2 C 0.387751610 0.053843860 0.815796410 C3 C 0.314835300 0.547627870 0.810994170 C4 C 0.232383740 0.592743290 0.790343680 C5 C 0.198794990 0.218713790 0.834311230 C6 C 0.075695640 0.540061060 0.786418920 C7 C 0.544437210 0.106523260 0.819722120 C8 C 0.001299290 0.442206760 0.803139720 C9 C 0.139396950 0.381541460 0.881621730 C10 C 0.527660160 0.216049730 0.831023820 C11 C 0.021750260 0.292876610 0.843491630 C12 C 0.083546770 0.398242390 0.823471630 C13 C -0.041524130 0.404576950 0.937196130 C14 C 0.240515670 0.451021140 0.827403980 C15 C 0.128055450 0.419307800 0.911135700 C16 C 0.355764890 0.271489610 0.838243330 C17 C 0.214116880 0.110632320 0.823168760 C18 C -0.185475250 0.313878770 0.903283350 C19 C -0.017573000 0.328760260 0.877690270 C20 C -0.198207860 0.351888120 0.933272070 C21 C -0.392034840 0.373177950 0.990371650 C22 C -0.220392180 0.430892720 0.994670490 C23 C 0.746531880 -0.060965420 0.800827740 C24 C 0.574891810 -0.118671010 0.796524440 C25 C 0.060016860 0.683661390 0.748026990 C26 C 0.231672390 0.741367760 0.752324560 N1 N 0.301730810 0.689903820 0.773234200 N2 N -0.001792850 0.587850680 0.765630820 N3 N -0.060532180 0.441067300 0.967449790 N4 N -0.364049660 0.338997160 0.959848440 N5 N 0.714391000 0.046889340 0.812093410 N6 N 0.410865720 -0.055161120 0.804491440 O1 O -0.225839140 0.464759020 1.020116530 O2 O -0.540488980 0.358979410 1.012235060 O3 O 0.898383000 -0.107128570 0.794745000 O4 O 0.583751400 -0.212905060 0.786852820 O5 O -0.014841390 0.719938140 0.730454730 O6 O 0.299839150 0.825715630 0.738330290 H1 H 0.433572370 0.431339460 0.853807310 H2 H 0.436087740 0.589063960 0.813862570 H3 H -0.120028160 0.402077170 0.799930280 H4 H 0.649824410 0.256071040 0.833976400 H5 H -0.100079610 0.251907450 0.840439060 H6 H 0.248513740 0.460201020 0.914429220 H7 H 0.093692150 0.069090600 0.820045820 H8 H -0.307596750 0.273196480 0.900501570 H9 H 0.828786130 0.083838110 0.814807160 H10 H 0.298967380 -0.094291870 0.801533160 H11 H -0.478397960 0.301106650 0.957382900 H12 H 0.051421130 0.479261130 0.970652270 H13 H 0.414845420 0.728877660 0.775819110 H14 H -0.114990860 0.550745830 0.762549850 #END data_TH5_00790 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 37.5028 _cell_length_b 12.1216 _cell_length_c 12.5647 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.909929310 0.279363730 0.132859840 C2 C 0.804705700 0.183000660 0.032246220 C3 C 0.958887980 0.296415510 -0.013034670 C4 C 0.970271500 0.347356000 -0.107201640 C5 C 0.851842940 0.316038250 0.051817780 C6 C 0.948896450 0.427645590 -0.155958210 C7 C 0.826079800 0.102712180 0.081005640 C8 C 0.916115130 0.457076040 -0.110600720 C9 C 0.902817400 0.378775840 0.204639680 C10 C 0.860556790 0.129568740 0.115300000 C11 C 0.870369720 0.427956190 0.042625350 C12 C 0.905082690 0.406385400 -0.017652540 C13 C 0.906141450 0.490447530 0.362584150 C14 C 0.926496730 0.325952300 0.031193330 C15 C 0.915154720 0.393989720 0.307322270 C16 C 0.873256080 0.235604130 0.100663040 C17 C 0.817784900 0.290233870 0.017730010 C18 C 0.872379560 0.554646300 0.209765180 C19 C 0.881402580 0.459209260 0.155796860 C20 C 0.884764450 0.570733750 0.313831300 C21 C 0.887193740 0.689603990 0.474348130 C22 C 0.910610260 0.601652050 0.527756160 C23 C 0.778488820 -0.038172310 0.063135050 C24 C 0.755075180 0.049779030 0.009711380 C25 C 0.993013300 0.453441540 -0.300912000 C26 C 1.016427510 0.365480950 -0.247505460 N1 N 1.002675790 0.320632000 -0.155096330 N2 N 0.961269310 0.476162300 -0.249545870 N3 N 0.917867560 0.509884090 0.466202140 N4 N 0.876455920 0.665408620 0.371761740 N5 N 0.811985160 -0.002889840 0.093822940 N6 N 0.770579520 0.152641920 -0.000621950 O1 O 0.921787570 0.612515380 0.617246990 O2 O 0.878867860 0.773749090 0.519337160 O3 O 0.768168290 -0.131396440 0.077061370 O4 O 0.725249860 0.029826280 -0.020882870 O5 O 1.001892710 0.499129790 -0.382068360 O6 O 1.044812500 0.337877760 -0.284172720 H1 H 0.926549140 0.216931530 0.170772680 H2 H 0.975636630 0.234363670 0.024073120 H3 H 0.899770060 0.519325290 -0.148982130 H4 H 0.876885960 0.066802750 0.152951590 H5 H 0.853747670 0.490382690 0.004712380 H6 H 0.931718250 0.332353050 0.345789720 H7 H 0.801020960 0.351774750 -0.020101390 H8 H 0.855846340 0.617309540 0.172752760 H9 H 0.827107560 -0.061747510 0.128908500 H10 H 0.754833180 0.209741210 -0.035965640 H11 H 0.861042470 0.724128360 0.337601150 H12 H 0.933324530 0.452642540 0.502458180 H13 H 1.018399150 0.262781720 -0.120813560 H14 H 0.946123770 0.534280590 -0.285674660 #END data_TH5_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 12.4866 _cell_length_b 40.1133 _cell_length_c 13.761 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.287809260 0.111124330 0.416494020 C2 C 0.435325130 0.064284190 0.168868030 C3 C 0.219097950 0.072505720 0.555106730 C4 C 0.243538820 0.048369820 0.625297670 C5 C 0.437197410 0.083541140 0.334400280 C6 C 0.349016230 0.036942320 0.635666860 C7 C 0.329850070 0.075712530 0.158496930 C8 C 0.430162200 0.049637980 0.575854100 C9 C 0.366537740 0.138931120 0.442301400 C10 C 0.277949990 0.091147290 0.236768790 C11 C 0.483018350 0.089975190 0.435683090 C12 C 0.405339340 0.073453050 0.506762020 C13 C 0.424648180 0.194712220 0.478858290 C14 C 0.299671630 0.084901710 0.496375460 C15 C 0.342601340 0.172299380 0.455241670 C16 C 0.331530790 0.094989460 0.324011440 C17 C 0.489016110 0.068278730 0.257521410 C18 C 0.553666300 0.149433870 0.475980380 C19 C 0.472206930 0.127483350 0.452685920 C20 C 0.530126600 0.183285450 0.489220890 C21 C 0.594959090 0.240246990 0.527398500 C22 C 0.479412610 0.252764740 0.516043250 C23 C 0.322991900 0.056404290 -0.012623490 C24 C 0.438533900 0.043882020 -0.001259550 C25 C 0.296086050 -0.001256140 0.769022620 C26 C 0.180538010 0.011260350 0.757658190 N1 N 0.165365800 0.035049460 0.686340500 N2 N 0.369689130 0.012912290 0.706426280 N3 N 0.404884680 0.228590610 0.492688190 N4 N 0.609213010 0.206455340 0.512758430 N5 N 0.279519400 0.071216400 0.069010220 N6 N 0.483841670 0.049080800 0.089097560 O1 O 0.455974400 0.281725210 0.526869230 O2 O 0.667779910 0.258777710 0.547701470 O3 O 0.274112980 0.053426480 -0.087814320 O4 O 0.485911580 0.030467920 -0.066978630 O5 O 0.320279940 -0.022024490 0.828598100 O6 O 0.108462440 0.000917470 0.807758790 H1 H 0.205793530 0.120010200 0.408428650 H2 H 0.137189150 0.081184500 0.547675360 H3 H 0.511553330 0.040623090 0.584473620 H4 H 0.196290890 0.099904310 0.227978810 H5 H 0.565034300 0.081088690 0.443740840 H6 H 0.261216470 0.181401810 0.447388080 H7 H 0.570659280 0.059344440 0.264785530 H8 H 0.635585530 0.140845120 0.484168880 H9 H 0.203341960 0.079343120 0.060424320 H10 H 0.559996120 0.040699650 0.095493600 H11 H 0.685766340 0.198573270 0.520488600 H12 H 0.329100990 0.237212450 0.485440000 H13 H 0.088821670 0.043055820 0.679697090 H14 H 0.445483790 0.004416900 0.714767310 #END data_TH5_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 7.55 _cell_length_b 12.0456 _cell_length_c 62.84 _cell_angle_alpha 90.0 _cell_angle_beta 141.2964 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.229048140 0.100450220 0.359083200 C2 C 0.449412980 0.059022940 0.445749280 C3 C 0.270803710 -0.072568960 0.338387330 C4 C 0.184595360 -0.181510350 0.325924250 C5 C 0.132780260 0.037687240 0.386351490 C6 C -0.012798460 -0.234237740 0.320666340 C7 C 0.646802380 0.111753460 0.451007240 C8 C -0.124183310 -0.178080220 0.327866990 C9 C -0.054560740 0.161451430 0.333505950 C10 C 0.586041240 0.127410430 0.423691320 C11 C -0.136270190 0.002867230 0.349352720 C12 C -0.037932610 -0.070575280 0.340161480 C13 C -0.396085190 0.303862840 0.293624740 C14 C 0.159813720 -0.017751830 0.345428240 C15 C -0.125168210 0.258418550 0.316363210 C16 C 0.330528880 0.090510630 0.391619040 C17 C 0.191044660 0.021894020 0.413169590 C18 C -0.520150050 0.152918040 0.305844470 C19 C -0.252309530 0.108631380 0.328239330 C20 C -0.593473090 0.251140640 0.288368450 C21 C -0.954752440 0.395458300 0.247011440 C22 C -0.738518950 0.453215360 0.252770410 C23 C 0.982394830 0.136236080 0.512478270 C24 C 0.766170590 0.078461890 0.506718940 C25 C 0.003572640 -0.405516040 0.300325710 C26 C 0.219827240 -0.347758150 0.306088160 N1 N 0.289872560 -0.240508130 0.318422200 N2 N -0.092501760 -0.342649400 0.308237430 N3 N -0.478112140 0.401401080 0.275700290 N4 N -0.860478400 0.299272280 0.265519100 N5 N 0.901087550 0.147344400 0.483837040 N6 N 0.518708220 0.045207290 0.473651160 O1 O -0.793732990 0.537907930 0.238196760 O2 O -1.190127460 0.432022100 0.227635520 O3 O 1.207130890 0.169384950 0.540155060 O4 O 0.810778230 0.063465170 0.529598150 O5 O -0.075801550 -0.499271330 0.289639120 O6 O 0.320644800 -0.393397200 0.300205770 H1 H 0.382538400 0.141451230 0.363172300 H2 H 0.423715330 -0.032504660 0.342366730 H3 H -0.276867530 -0.219651930 0.323707620 H4 H 0.740305090 0.168324470 0.428035450 H5 H -0.289747250 -0.038132060 0.345266230 H6 H 0.026060440 0.299887210 0.320248580 H7 H 0.039696010 -0.018822780 0.409372790 H8 H -0.674519570 0.112761770 0.301592400 H9 H 1.045718050 0.185568430 0.488026690 H10 H 0.378261990 0.007266220 0.470247050 H11 H -1.005286590 0.262141290 0.261457740 H12 H -0.337826800 0.440422210 0.279233690 H13 H 0.432614720 -0.203523240 0.322094770 H14 H -0.234872630 -0.381813250 0.304312290 #END data_TH5_00793 loop_ _symmetry_equiv_pos_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 12.2118 _cell_length_b 24.428 _cell_length_c 10.9084 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.754726140 0.066222310 0.177385770 C2 C 0.954588270 0.186171450 -0.005785280 C3 C 0.544869030 0.084325760 0.187045300 C4 C 0.446995410 0.092778520 0.122724810 C5 C 0.828508190 0.110515970 -0.005899760 C6 C 0.446995020 0.092778990 -0.005783810 C7 C 0.954592410 0.186170140 0.122722050 C8 C 0.544868540 0.084328430 -0.070106030 C9 C 0.794568670 0.012131880 0.122839080 C10 C 0.891018230 0.148022470 0.187046590 C11 C 0.754726700 0.066223640 -0.060447420 C12 C 0.641098310 0.076020020 -0.005901580 C13 C 0.862657330 -0.080269530 0.122723350 C14 C 0.641098270 0.076018440 0.122839330 C15 C 0.828322160 -0.033677560 0.187043390 C16 C 0.828510070 0.110515400 0.122839870 C17 C 0.891012000 0.148024420 -0.070108400 C18 C 0.828333570 -0.033675390 -0.070104920 C19 C 0.794572400 0.012132730 -0.005902100 C20 C 0.862664570 -0.080268170 -0.005784630 C21 C 0.932835880 -0.175514140 -0.011918320 C22 C 0.932831690 -0.175514920 0.128856670 C23 C 1.084573190 0.264146790 0.128854530 C24 C 1.084560880 0.264151540 -0.011922200 C25 C 0.246923540 0.110071430 -0.011915880 C26 C 0.246925680 0.110075260 0.128860480 N1 N 0.347759490 0.101353170 0.182940650 N2 N 0.347758390 0.101355130 -0.065997710 N3 N 0.897464970 -0.127511630 0.182939060 N4 N 0.897482900 -0.127508150 -0.066000400 N5 N 1.019055090 0.224850380 0.182935200 N6 N 1.019054740 0.224849870 -0.066000320 O1 O 0.961809700 -0.214843720 0.187496590 O2 O 0.961798730 -0.214845420 -0.070558720 O3 O 1.138259460 0.296337920 0.187496340 O4 O 1.138226060 0.296350810 -0.070565310 O5 O 0.164315790 0.117225610 -0.070558310 O6 O 0.164321640 0.117238220 0.187504160 H1 H 0.754729330 0.066222420 0.277310400 H2 H 0.543975330 0.084400780 0.286524500 H3 H 0.543974240 0.084407140 -0.169585220 H4 H 0.891599380 0.148371270 0.286525780 H5 H 0.754729840 0.066226620 -0.160372060 H6 H 0.828630050 -0.034103980 0.286522770 H7 H 0.891593780 0.148372540 -0.169587700 H8 H 0.828654150 -0.034099280 -0.169584300 H9 H 1.019896200 0.225348410 0.275735010 H10 H 1.019882550 0.225352100 -0.158800140 H11 H 0.897934460 -0.128120690 -0.158800400 H12 H 0.897918850 -0.128123550 0.275738980 H13 H 0.346476040 0.101472260 0.275740660 H14 H 0.346470720 0.101468640 -0.158797700 #END data_TH5_00794 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 11.0506 _cell_length_b 13.8228 _cell_length_c 34.1516 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.211615170 0.079898140 0.851409060 C2 C 0.579241050 0.010249040 0.882176440 C3 C 0.095759440 -0.042052620 0.807064060 C4 C 0.051584170 -0.136255640 0.802029850 C5 C 0.363890270 -0.008542230 0.889065100 C6 C 0.069960340 -0.205940460 0.831252730 C7 C 0.560866230 0.079935780 0.852954790 C8 C 0.132534060 -0.181496000 0.865539760 C9 C 0.155337530 0.108234410 0.890655400 C10 C 0.443073410 0.105371680 0.841787420 C11 C 0.245625920 -0.049068430 0.905492450 C12 C 0.175833520 -0.088353920 0.870269270 C13 C 0.045910650 0.207120090 0.936540290 C14 C 0.157421980 -0.018542620 0.840993890 C15 C 0.091896820 0.192103310 0.898789880 C16 C 0.345481940 0.061268750 0.859789960 C17 C 0.479843370 -0.034076360 0.900263240 C18 C 0.128678410 0.052668420 0.957267080 C19 C 0.173750440 0.038425470 0.919931730 C20 C 0.064293500 0.137439200 0.965763990 C21 C -0.047651370 0.236100370 1.014426870 C22 C -0.067785220 0.312434390 0.982413910 C23 C 0.781986570 0.102582760 0.844492540 C24 C 0.802115980 0.026236100 0.876501640 C25 C -0.038243210 -0.330545590 0.792451830 C26 C -0.058365070 -0.254210430 0.760437930 N1 N -0.011134430 -0.163756880 0.768400550 N2 N 0.024464190 -0.298746620 0.825008760 N3 N -0.018657690 0.290359490 0.946292560 N4 N 0.016956830 0.155378590 1.002903650 N5 N 0.662368000 0.122163300 0.835753870 N6 N 0.697962530 -0.012822830 0.892362470 O1 O -0.122754390 0.386346130 0.988597420 O2 O -0.085865140 0.246409720 1.047278530 O3 O 0.865266670 0.142372460 0.828243940 O4 O 0.902166020 0.002410590 0.886917270 O5 O -0.074871980 -0.412429630 0.789185640 O6 O -0.111747310 -0.272499440 0.730497980 H1 H 0.197329180 0.134084340 0.828686470 H2 H 0.081043750 0.011350100 0.784263570 H3 H 0.146273550 -0.235982060 0.887981340 H4 H 0.429841540 0.159400960 0.819133980 H5 H 0.259921510 -0.103253240 0.928214940 H6 H 0.077162660 0.246499570 0.876378620 H7 H 0.495060160 -0.087932320 0.922853730 H8 H 0.142406700 -0.000816220 0.980100660 H9 H 0.650523830 0.172613780 0.814607710 H10 H 0.712655460 -0.063024590 0.913418250 H11 H 0.029501040 0.105713460 1.024310590 H12 H -0.032650000 0.341337500 0.925493850 H13 H -0.025089980 -0.114219150 0.747036750 H14 H 0.037035500 -0.349849830 0.845852150 #END data_TH5_00795 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 35.9262 _cell_length_b 13.4673 _cell_length_c 10.8605 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.401466590 0.079597650 0.022753310 C2 C 0.428661290 -0.208095150 0.170332220 C3 C 0.411083610 0.106696010 -0.212387340 C4 C 0.401963950 0.077888360 -0.332637290 C5 C 0.388640350 -0.096256470 0.059447600 C6 C 0.376552390 0.000522270 -0.352394460 C7 C 0.454072180 -0.130729610 0.190093600 C8 C 0.360234860 -0.048118950 -0.251922590 C9 C 0.363092790 0.100741060 0.077611570 C10 C 0.446623670 -0.035577310 0.144079250 C11 C 0.354437200 -0.063585960 -0.013810390 C12 C 0.369393250 -0.019217360 -0.133544950 C13 C 0.315942990 0.192882220 0.185661400 C14 C 0.394850170 0.058289930 -0.113752140 C15 C 0.352424890 0.185109260 0.141055620 C16 C 0.414097550 -0.018751490 0.079241940 C17 C 0.395773790 -0.190392510 0.104537410 C18 C 0.301576560 0.030294290 0.101534050 C19 C 0.337635480 0.023233690 0.057823040 C20 C 0.290532060 0.115513970 0.165912380 C21 C 0.240741360 0.206873560 0.276349140 C22 C 0.268578330 0.291625610 0.297987200 C23 C 0.496510580 -0.242385220 0.305340480 C24 C 0.468675190 -0.327139570 0.283682650 C25 C 0.382704440 0.017083260 -0.578941000 C26 C 0.410544110 0.101829600 -0.557297470 N1 N 0.417522900 0.124188070 -0.435279000 N2 N 0.368297830 -0.025681530 -0.473552020 N3 N 0.303755660 0.276279200 0.250166120 N4 N 0.254531320 0.126403370 0.211913240 N5 N 0.486428850 -0.151694890 0.256035520 N6 N 0.437203080 -0.301560090 0.217764660 O1 O 0.260115370 0.366176630 0.352996340 O2 O 0.209085520 0.210824530 0.313312200 O3 O 0.525126090 -0.254705500 0.361572920 O4 O 0.474102350 -0.410073630 0.321857930 O5 O 0.374156400 -0.009875270 -0.681111510 O6 O 0.425193250 0.145469640 -0.641435840 H1 H 0.421226170 0.139754190 0.038118880 H2 H 0.430786770 0.166678180 -0.198100630 H3 H 0.340597100 -0.107919190 -0.268225210 H4 H 0.466479490 0.023795950 0.159883920 H5 H 0.334679280 -0.123747320 -0.029170180 H6 H 0.371878800 0.245425340 0.156841080 H7 H 0.376286420 -0.250796970 0.089755660 H8 H 0.281688980 -0.029173580 0.086745130 H9 H 0.505042840 -0.096565790 0.271044340 H10 H 0.419117930 -0.358169120 0.204223780 H11 H 0.235868270 0.071146530 0.198363010 H12 H 0.321794220 0.332757290 0.265151850 H13 H 0.435924970 0.180176750 -0.422462370 H14 H 0.349995740 -0.081421810 -0.489271650 #END data_TH5_00796 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 14.7465 _cell_length_b 17.2523 _cell_length_c 11.2007 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.975063570 0.809438860 0.286624600 C2 C 0.868142530 0.604165740 0.453822250 C3 C 0.924326300 0.942787730 0.372344890 C4 C 0.920972510 0.992777940 0.470844750 C5 C 0.969728090 0.713155440 0.446694080 C6 C 0.958919400 0.970002340 0.580101170 C7 C 0.830197650 0.626938920 0.344564860 C8 C 1.000257130 0.897212000 0.590972920 C9 C 1.076548100 0.792296140 0.277901230 C10 C 0.862408290 0.693305840 0.286234280 C11 C 1.045292020 0.767286670 0.488827260 C12 C 1.003266260 0.848231500 0.493309400 C13 C 1.222432920 0.779488120 0.183866690 C14 C 0.965252400 0.871048920 0.383854830 C15 C 1.129896540 0.797337180 0.176648850 C16 C 0.931713280 0.735971040 0.337240610 C17 C 0.938340710 0.647733460 0.504867080 C18 C 1.205828370 0.751754320 0.395269380 C19 C 1.114563500 0.769476480 0.387354070 C20 C 1.260379040 0.756707330 0.293120280 C21 C 1.412529600 0.742447920 0.201309370 C22 C 1.370960560 0.767400610 0.081625810 C23 C 0.723722480 0.515649950 0.346785820 C24 C 0.765284440 0.490706410 0.466480150 C25 C 0.915028220 1.094402750 0.674891560 C26 C 0.873452450 1.119349940 0.555207780 N1 N 0.880526620 1.065692820 0.464078830 N2 N 0.954033210 1.021573320 0.675724020 N3 N 1.279220390 0.783625010 0.084546420 N4 N 1.352726880 0.739492270 0.296186370 N5 N 0.760497120 0.581875920 0.297066040 N6 N 0.834006690 0.537757280 0.508706720 O1 O 1.415722760 0.772352360 -0.008293720 O2 O 1.491926070 0.726624790 0.211103680 O3 O 0.663199970 0.479633660 0.299988710 O4 O 0.739380970 0.433914680 0.519410850 O5 O 0.913453460 1.135817130 0.761744450 O6 O 0.837231110 1.181545550 0.542350980 H1 H 0.945556700 0.827146470 0.201669160 H2 H 0.894750040 0.960979820 0.288167800 H3 H 1.029426180 0.880141640 0.675949960 H4 H 0.832564630 0.710434130 0.201692030 H5 H 1.074794820 0.749573860 0.573782550 H6 H 1.101193480 0.814913140 0.091641110 H7 H 0.967249100 0.629600000 0.589475380 H8 H 1.235873810 0.734059460 0.479410120 H9 H 0.732426640 0.597598000 0.218212430 H10 H 0.860734750 0.520592680 0.587655100 H11 H 1.381096930 0.722960370 0.374459330 H12 H 1.252783440 0.799985380 0.005024920 H13 H 0.852818010 1.082942030 0.385762400 H14 H 0.981138880 1.005933180 0.755199230 #END data_TH5_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 10.861 _cell_length_b 33.7161 _cell_length_c 14.0704 _cell_angle_alpha 90.0 _cell_angle_beta 89.2315 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.499218020 0.655968790 0.048638890 C2 C 0.690105830 0.689483240 -0.209197980 C3 C 0.259854410 0.653198200 0.044703210 C4 C 0.154455550 0.636571770 0.004413300 C5 C 0.580168480 0.642569260 -0.111165950 C6 C 0.166105650 0.607931270 -0.067366340 C7 C 0.678460320 0.718123280 -0.137418260 C8 C 0.283166400 0.595888180 -0.098933070 C9 C 0.568953970 0.619030980 0.080647450 C10 C 0.617188700 0.708816740 -0.052026630 C11 C 0.520780280 0.602963610 -0.084205610 C12 C 0.386706670 0.612451460 -0.058784130 C13 C 0.679674280 0.576674160 0.187307290 C14 C 0.375035470 0.641143160 0.013126610 C15 C 0.618016490 0.612353760 0.169419570 C16 C 0.568499140 0.671261300 -0.039257230 C17 C 0.640494980 0.651505140 -0.195663760 C18 C 0.641341510 0.555044970 0.025784850 C19 C 0.580629550 0.590339100 0.008737190 C20 C 0.691332380 0.548034770 0.115526490 C21 C 0.805991630 0.503032690 0.222111290 C22 C 0.793224530 0.534406530 0.300743020 C23 C 0.791261140 0.767819260 -0.235100500 C24 C 0.804008670 0.736445930 -0.313737000 C25 C -0.060718360 0.601887610 -0.079727130 C26 C -0.073480390 0.633264540 -0.001100520 N1 N 0.036216300 0.647671040 0.033617950 N2 N 0.058783290 0.592191060 -0.105430060 N3 N 0.730813230 0.568451590 0.275506400 N4 N 0.753400730 0.512973410 0.136454830 N5 N 0.729216260 0.755515710 -0.153939410 N6 N 0.751784770 0.700035160 -0.292982900 O1 O 0.835026770 0.529458100 0.378921910 O2 O 0.858410830 0.471943690 0.234786550 O3 O 0.832770740 0.800842310 -0.244087660 O4 O 0.856124990 0.743332390 -0.388242730 O5 O -0.149290460 0.586894130 -0.116188720 O6 O -0.172685030 0.644415320 0.027937870 H1 H 0.490162220 0.678239270 0.104451950 H2 H 0.249820730 0.675347110 0.100230540 H3 H 0.291168340 0.573697060 -0.154539290 H4 H 0.608676620 0.731203820 0.003085730 H5 H 0.529841830 0.580695130 -0.140022770 H6 H 0.609501530 0.634328960 0.225477160 H7 H 0.650021560 0.629550050 -0.251679870 H8 H 0.650877360 0.532680350 -0.029290700 H9 H 0.721539010 0.776507420 -0.102752020 H10 H 0.760917840 0.679663500 -0.345467350 H11 H 0.762548150 0.492010460 0.085328420 H12 H 0.723136350 0.588853780 0.328046820 H13 H 0.026341190 0.668327520 0.085384750 H14 H 0.065732330 0.571479740 -0.157324110 #END data_TH5_00798 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 40.8268 _cell_length_b 11.29 _cell_length_c 14.1661 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.868488230 0.770926730 0.596397340 C2 C 0.839347790 1.108199510 0.710658550 C3 C 0.914513360 0.655760860 0.684362480 C4 C 0.925089210 0.601878230 0.768094220 C5 C 0.839429150 0.895142200 0.710346740 C6 C 0.904751460 0.601529000 0.847822700 C7 C 0.859684380 1.108549940 0.630928830 C8 C 0.873817110 0.655065070 0.843903680 C9 C 0.835817170 0.708441870 0.579132380 C10 C 0.869914820 1.001294880 0.590828600 C11 C 0.830848690 0.770282030 0.743952080 C12 C 0.863572250 0.708049280 0.760981590 C13 C 0.794729640 0.601972150 0.491890120 C14 C 0.883946490 0.708397010 0.681108420 C15 C 0.825618000 0.655830970 0.496013050 C16 C 0.859803160 0.895492940 0.630474280 C17 C 0.829218840 1.000593940 0.750373850 C18 C 0.784919870 0.655142630 0.655547380 C19 C 0.815441960 0.708095490 0.659003780 C20 C 0.774390850 0.601629670 0.571615800 C21 C 0.731089090 0.491856620 0.485424450 C22 C 0.753368890 0.492235560 0.398087360 C23 C 0.860546370 1.328182860 0.627506080 C24 C 0.838270580 1.327799120 0.714853300 C25 C 0.946212730 0.491746670 0.941225640 C26 C 0.968492990 0.492137650 0.853888240 N1 N 0.955664550 0.547594050 0.775175180 N2 N 0.916268000 0.546919040 0.929620750 N3 N 0.783262750 0.547698550 0.409892160 N4 N 0.743862960 0.547039250 0.564331980 N5 N 0.869162590 1.217644460 0.593766990 N6 N 0.829765590 1.216965840 0.748208860 O1 O 0.745169520 0.447076820 0.324544090 O2 O 0.704330810 0.446364070 0.484647360 O3 O 0.869777430 1.419024910 0.591271510 O4 O 0.828946370 1.418320880 0.751397070 O5 O 0.954455980 0.446289530 1.014611800 O6 O 0.995300130 0.447016890 0.854513260 H1 H 0.884301910 0.771201070 0.534401930 H2 H 0.930445950 0.655537580 0.623043360 H3 H 0.858263490 0.654306040 0.906022990 H4 H 0.885658110 1.002547780 0.529112520 H5 H 0.815034810 0.770017200 0.805947050 H6 H 0.841173400 0.655605990 0.433894570 H7 H 0.813474340 1.001304680 0.812092920 H8 H 0.768986190 0.654389140 0.716861620 H9 H 0.883846500 1.219307230 0.536191210 H10 H 0.815079990 1.218121290 0.805788910 H11 H 0.728904000 0.546081010 0.621327140 H12 H 0.797676870 0.547248100 0.351738800 H13 H 0.970625920 0.547156010 0.718181270 H14 H 0.901855110 0.545963710 0.987772920 #END data_TH5_00799 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.7886 _cell_length_b 36.16 _cell_length_c 13.0755 _cell_angle_alpha 90.0 _cell_angle_beta 129.0301 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.094767070 0.846666150 0.025818930 C2 C 0.283051770 0.876735140 0.432192140 C3 C -0.081048360 0.887972040 -0.151492950 C4 C -0.121255780 0.923148860 -0.207930840 C5 C 0.234507410 0.884507630 0.219960000 C6 C -0.043216840 0.952856430 -0.158926440 C7 C 0.205016970 0.847026990 0.383190680 C8 C 0.075110100 0.947418480 -0.053430610 C9 C 0.191469170 0.840231910 0.016385770 C10 C 0.141441290 0.836063010 0.251625350 C11 C 0.239195810 0.901646320 0.116514020 C12 C 0.114055160 0.912610100 0.001694600 C13 C 0.300167520 0.807721540 -0.035192290 C14 C 0.035875520 0.882848670 -0.047400160 C15 C 0.206331920 0.809259460 -0.033692130 C16 C 0.156329380 0.854746360 0.170868770 C17 C 0.297598080 0.895511230 0.349682840 C18 C 0.362497850 0.868702850 0.064379580 C19 C 0.269652220 0.869992540 0.065483180 C20 C 0.378211290 0.837427700 0.013820100 C21 C 0.493898100 0.805309380 -0.037064890 C22 C 0.408406880 0.772767000 -0.090751500 C23 C 0.251422810 0.837619520 0.599671120 C24 C 0.336900160 0.870166270 0.653347910 C25 C -0.201538240 0.995789720 -0.322078860 C26 C -0.287028370 0.963246790 -0.375754330 N1 N -0.238196400 0.929820120 -0.312979780 N2 N -0.087025460 0.987367930 -0.218050730 N3 N 0.319135510 0.777166950 -0.084551060 N4 N 0.470320570 0.834711740 0.010398100 N5 N 0.193307470 0.829146830 0.468761310 N6 N 0.344478780 0.886693310 0.563686880 O1 O 0.419029980 0.745362890 -0.135087000 O2 O 0.575732180 0.805019370 -0.036695170 O3 O 0.236526400 0.820759860 0.667668920 O4 O 0.393206430 0.880425140 0.766060390 O5 O -0.232842290 1.026490620 -0.368028610 O6 O -0.389559440 0.966835800 -0.466414350 H1 H 0.034088090 0.823565950 -0.012282220 H2 H -0.142181630 0.865160370 -0.190169370 H3 H 0.134795690 0.970601010 -0.016234190 H4 H 0.081254540 0.813030680 0.214669500 H5 H 0.299877640 0.924745990 0.154624910 H6 H 0.146417520 0.786113810 -0.071870760 H7 H 0.358233870 0.918471960 0.388595550 H8 H 0.423413320 0.891548730 0.102084890 H9 H 0.137281310 0.807641160 0.434781740 H10 H 0.401149180 0.908096200 0.600474820 H11 H 0.527395540 0.855948630 0.045443470 H12 H 0.263502460 0.755498300 -0.120277520 H13 H -0.295595680 0.908635570 -0.349418640 H14 H -0.031715040 1.009088220 -0.183725660 #END data_TH5_00800 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.2626 _cell_length_b 14.235 _cell_length_c 12.0775 _cell_angle_alpha 90.0 _cell_angle_beta 62.3459 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.799591680 0.850140800 0.739396710 C2 C 0.745891560 1.119812830 0.628668390 C3 C 0.899360910 0.846654600 0.847767440 C4 C 0.912793730 0.875856140 0.948340580 C5 C 0.724141610 1.001496670 0.782603010 C6 C 0.850978940 0.933391980 1.041773940 C7 C 0.807703570 1.062276830 0.535234370 C8 C 0.775668250 0.961788710 1.034729860 C9 C 0.709140990 0.804819020 0.806625350 C10 C 0.827706250 0.973793420 0.566043440 C11 C 0.685189840 0.956624170 0.912314290 C12 C 0.762927040 0.932649180 0.935142520 C13 C 0.599382530 0.685733290 0.853789590 C14 C 0.824852740 0.875007770 0.841541600 C15 C 0.685638710 0.717009190 0.783287200 C16 C 0.786066880 0.943857430 0.689000830 C17 C 0.704013320 1.088927540 0.753012840 C18 C 0.561942610 0.832142640 0.970240330 C19 C 0.647213130 0.862459970 0.900224830 C20 C 0.537566000 0.743270940 0.947216800 C21 C 0.421540600 0.623210360 1.000214330 C22 C 0.489257230 0.560181720 0.897865750 C23 C 0.833001810 1.181533980 0.372183410 C24 C 0.765294150 1.244566950 0.474539840 C25 C 0.938746710 0.936982370 1.156212960 C26 C 1.006465820 0.873960180 1.053854870 N1 N 0.986752680 0.849312360 0.959113000 N2 N 0.867010220 0.960768370 1.140105150 N3 N 0.572261310 0.597861830 0.834082330 N4 N 0.452512590 0.709322610 1.015061710 N5 N 0.847758590 1.095836240 0.412795170 N6 N 0.728014960 1.207287650 0.593787190 O1 O 0.470772470 0.483218970 0.875271270 O2 O 0.346644930 0.598750620 1.062901840 O3 O 0.870426010 1.205648620 0.264058880 O4 O 0.746317130 1.321200590 0.451694020 O5 O 0.948007880 0.963605960 1.244245660 O6 O 1.072150720 0.848085500 1.056602490 H1 H 0.847656470 0.805403560 0.666743290 H2 H 0.947615720 0.802116990 0.775933450 H3 H 0.728223440 1.006332760 1.107547510 H4 H 0.875657900 0.929800770 0.493006780 H5 H 0.637125520 1.001366400 0.984960700 H6 H 0.732986510 0.671920230 0.711180910 H7 H 0.656260870 1.134010760 0.824631390 H8 H 0.513584550 0.876135440 1.042778680 H9 H 0.892535900 1.055068830 0.344304220 H10 H 0.683523730 1.249620250 0.660242820 H11 H 0.407146510 0.750080810 1.082844960 H12 H 0.616172440 0.555525290 0.766921020 H13 H 1.031980830 0.807781020 0.892339300 H14 H 0.822957340 1.002324810 1.208282080 #END data_TH5_00801 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 40.0697 _cell_length_b 12.255 _cell_length_c 27.8705 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.091972960 0.212158760 0.182637280 C2 C -0.004407620 0.266644010 0.246565060 C3 C 0.121656660 0.378863600 0.143564640 C4 C 0.134983890 0.483712290 0.149489340 C5 C 0.055525960 0.277813060 0.246819280 C6 C 0.134027650 0.534295220 0.194581000 C7 C -0.003451660 0.216057980 0.201474610 C8 C 0.119742320 0.480083870 0.233794640 C9 C 0.110615080 0.147803900 0.221226210 C10 C 0.027247730 0.196349020 0.179011820 C11 C 0.090202790 0.305773070 0.266089330 C12 C 0.106644950 0.376619170 0.227630510 C13 C 0.143148480 0.001217560 0.254495510 C14 C 0.107603530 0.325943940 0.182457540 C15 C 0.127222580 0.049839270 0.215171100 C16 C 0.056483690 0.227138010 0.201646800 C17 C 0.025334740 0.297574120 0.269242440 C18 C 0.125306310 0.151049250 0.305401940 C19 C 0.109656170 0.198475820 0.266400000 C20 C 0.142190430 0.051795680 0.299587860 C21 C 0.175683080 -0.096926310 0.335989720 C22 C 0.176731570 -0.152334420 0.286593350 C23 C -0.065185250 0.202155520 0.199106990 C24 C -0.066232660 0.257580410 0.248500520 C25 C 0.162196930 0.699300040 0.162705010 C26 C 0.163242010 0.643891680 0.113307950 N1 N 0.149427720 0.540653810 0.111483270 N2 N 0.147574930 0.638641080 0.198831550 N3 N 0.160231030 -0.097449510 0.250354910 N4 N 0.158374000 0.000526060 0.337706020 N5 N -0.033646620 0.186668820 0.180237520 N6 N -0.035498330 0.284651820 0.267585520 O1 O 0.191015860 -0.237824710 0.280160180 O2 O 0.189098820 -0.136245650 0.370706920 O3 O -0.090258110 0.174311740 0.178445220 O4 O -0.092178200 0.275924880 0.268987200 O5 O 0.173403370 0.789529750 0.169228530 O6 O 0.175316080 0.687963110 0.078675790 H1 H 0.092715740 0.172825340 0.147575580 H2 H 0.122523880 0.340431620 0.108507360 H3 H 0.119127630 0.519968060 0.268548010 H4 H 0.027711540 0.157141890 0.144104980 H5 H 0.089457350 0.345105210 0.301151180 H6 H 0.128113990 0.010011150 0.180417610 H7 H 0.024318570 0.336677710 0.304147570 H8 H 0.124713960 0.189526630 0.340461500 H9 H -0.033352800 0.150060700 0.147675630 H10 H -0.036584930 0.321111440 0.300144880 H11 H 0.157899230 0.036080820 0.370488520 H12 H 0.161136350 -0.134949600 0.218013240 H13 H 0.150295160 0.505178490 0.078700740 H14 H 0.147065020 0.676216790 0.231174190 #END data_TH5_00802 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.9282 _cell_length_b 14.9516 _cell_length_c 18.0968 _cell_angle_alpha 90.0 _cell_angle_beta 98.2641 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.169627650 0.771391540 0.692559430 C2 C 0.168227310 0.782269740 0.930062060 C3 C 0.287033670 0.762892470 0.645828300 C4 C 0.347955950 0.716148490 0.645666440 C5 C 0.179470890 0.703510060 0.816588480 C6 C 0.359457320 0.636256690 0.686040510 C7 C 0.156723570 0.862160590 0.889688650 C8 C 0.310049480 0.603026900 0.726620390 C9 C 0.117036570 0.699273140 0.666914440 C10 C 0.156631540 0.862473170 0.812244680 C11 C 0.190913120 0.623534870 0.767281260 C12 C 0.250065800 0.649587160 0.726478980 C13 C 0.018854230 0.633936010 0.593875210 C14 C 0.238543070 0.729622440 0.686030690 C15 C 0.062611320 0.706831540 0.610514180 C16 C 0.167948020 0.783545610 0.776142170 C17 C 0.179650070 0.702603960 0.893035500 C18 C 0.085620530 0.546969120 0.691308340 C19 C 0.128556960 0.619237630 0.707363170 C20 C 0.030352320 0.554046370 0.634252220 C21 C -0.070307540 0.482956920 0.560850040 C22 C -0.082904590 0.570473700 0.516620580 C23 C 0.144580420 0.947080310 1.004763680 C24 C 0.157188690 0.859563380 1.048992840 C25 C 0.472784580 0.618643310 0.646341640 C26 C 0.460187400 0.706165540 0.602118260 N1 N 0.398503650 0.746736540 0.606099620 N2 N 0.420784240 0.591976210 0.684310530 N3 N -0.036735740 0.638002630 0.537594560 N4 N -0.014463570 0.483245510 0.615812970 N5 N 0.145590590 0.939825530 0.928805820 N6 N 0.167868850 0.785065080 1.007013550 O1 O -0.129945020 0.579150220 0.467093690 O2 O -0.106846050 0.418717670 0.548162280 O3 O 0.134532560 1.017024350 1.034649720 O4 O 0.157653490 0.856596550 1.115728410 O5 O 0.524607890 0.576499250 0.647593050 O6 O 0.501518410 0.736944350 0.566531700 H1 H 0.160683390 0.833513920 0.661167040 H2 H 0.278633040 0.824673950 0.614386620 H3 H 0.319457450 0.541121440 0.757689260 H4 H 0.147676930 0.924680860 0.781514440 H5 H 0.199856350 0.561415880 0.798678650 H6 H 0.053258480 0.768374510 0.578921500 H7 H 0.188500430 0.641121270 0.924811800 H8 H 0.094068810 0.484825820 0.722229080 H9 H 0.137205920 0.998037500 0.900401270 H10 H 0.176104010 0.727893720 1.036919400 H11 H -0.006809480 0.425120320 0.644483700 H12 H -0.045692620 0.695263330 0.507956440 H13 H 0.390927620 0.804347150 0.576685710 H14 H 0.429816740 0.534196640 0.713199960 #END data_TH5_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 22.0936 _cell_length_b 10.2695 _cell_length_c 14.5258 _cell_angle_alpha 90.0 _cell_angle_beta 102.6129 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.209944260 1.127351390 0.159084880 C2 C 0.363609110 0.859858740 0.202530540 C3 C 0.105818130 1.051083900 0.051619770 C4 C 0.057259320 0.960396740 0.035456070 C5 C 0.266676880 0.935979810 0.232192370 C6 C 0.057259250 0.857509060 0.098876050 C7 C 0.363610850 0.962747640 0.139113580 C8 C 0.105818780 0.845198730 0.178524220 C9 C 0.209591400 1.173783050 0.258949780 C10 C 0.314734340 1.052675670 0.122296050 C11 C 0.209944980 0.936935010 0.276457400 C12 C 0.153562940 0.935131260 0.193938050 C13 C 0.209002780 1.327618460 0.383628420 C14 C 0.153562360 1.038206430 0.130404420 C15 C 0.209298270 1.301498030 0.289046200 C16 C 0.266677720 1.039052990 0.168659090 C17 C 0.314731690 0.846787050 0.249200780 C18 C 0.209305050 1.095619270 0.415954400 C19 C 0.209593650 1.070709750 0.322485760 C20 C 0.209007080 1.224732090 0.447050180 C21 C 0.208393190 1.378484370 0.578529870 C22 C 0.208390740 1.491191990 0.509054780 C23 C 0.463534250 0.889115330 0.105586390 C24 C 0.463529540 0.776395990 0.175051570 C25 C -0.041998330 0.772466890 0.003958130 C26 C -0.041995610 0.885170600 -0.065519980 N1 N 0.008026400 0.968864460 -0.042839170 N2 N 0.008026480 0.769555640 0.080012550 N3 N 0.208699690 1.454526290 0.417624870 N4 N 0.208710460 1.255219560 0.540483120 N5 N 0.413170280 0.971991010 0.094262110 N6 N 0.413169750 0.772688310 0.217115350 O1 O 0.208138870 1.603656120 0.533156860 O2 O 0.208132250 1.397050700 0.660507850 O3 O 0.504799630 0.903647890 0.064064740 O4 O 0.504786890 0.697009910 0.191394510 O5 O -0.082975270 0.692409450 -0.007556450 O6 O -0.082967030 0.899003210 -0.134924520 H1 H 0.209946050 1.207354000 0.109771950 H2 H 0.105373920 1.130374500 0.002090370 H3 H 0.105375620 0.765193200 0.227179160 H4 H 0.315181210 1.131969570 0.073065290 H5 H 0.209947760 0.856929580 0.325769570 H6 H 0.209292240 1.381852100 0.240524460 H7 H 0.315178510 0.766791460 0.298159500 H8 H 0.209306660 1.016682240 0.465623720 H9 H 0.413814310 1.045790000 0.048273790 H10 H 0.413808320 0.697882250 0.262713070 H11 H 0.208706590 1.181942270 0.587107300 H12 H 0.208697420 1.529844160 0.372653420 H13 H 0.007392950 1.042636250 -0.089274070 H14 H 0.007388480 0.694738900 0.125177810 #END data_TH5_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,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 21.7929 _cell_length_b 12.4423 _cell_length_c 21.6612 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.069523310 0.187514240 0.085522290 C2 C -0.055935060 0.441590570 0.133178750 C3 C 0.167316120 0.239562310 0.023363200 C4 C 0.221506730 0.300002550 0.020739760 C5 C 0.037632040 0.342083760 0.147427710 C6 C 0.237537410 0.367503300 0.069980180 C7 C -0.071967140 0.374088670 0.083940160 C8 C 0.199393390 0.374636860 0.121894510 C9 C 0.077479530 0.126947640 0.146395620 C10 C -0.032818720 0.290097450 0.066455240 C11 C 0.099190740 0.312439620 0.176652440 C12 C 0.145991720 0.314708970 0.124103050 C13 C 0.079448190 -0.025403600 0.214730380 C14 C 0.129932730 0.247084550 0.074774150 C15 C 0.070440550 0.017663610 0.155649850 C16 C 0.021571840 0.274461320 0.098099180 C17 C -0.000737820 0.425173620 0.164987050 C18 C 0.102511610 0.152734170 0.254183010 C19 C 0.093536980 0.194570550 0.195725880 C20 C 0.095474590 0.042097110 0.263971800 C21 C 0.098260910 -0.111783280 0.336711690 C22 C 0.080702510 -0.185726870 0.282770270 C23 C -0.169171650 0.473484780 0.066956890 C24 C -0.151606270 0.547437710 0.120892920 C25 C 0.332670820 0.425233710 0.016578980 C26 C 0.315107230 0.351295650 -0.037364140 N1 N 0.260803100 0.295406860 -0.029984350 N2 N 0.291856420 0.426166500 0.065400250 N3 N 0.072937850 -0.134955500 0.226571390 N4 N 0.103981090 -0.004195550 0.321959900 N5 N -0.127309940 0.393366480 0.053606040 N6 N -0.096256380 0.524120700 0.148991140 O1 O 0.074220610 -0.281398610 0.289367000 O2 O 0.106417660 -0.145854530 0.388244780 O3 O -0.216313310 0.485042680 0.038451920 O4 O -0.184109880 0.620615790 0.137318640 O5 O 0.378944380 0.478564610 0.016021900 O6 O 0.346744730 0.343034360 -0.082866020 H1 H 0.057056670 0.135027930 0.047234720 H2 H 0.155329120 0.187550280 -0.015002110 H3 H 0.212224080 0.427134800 0.159762050 H4 H -0.045659390 0.238304400 0.028272190 H5 H 0.111652970 0.364929850 0.214939690 H6 H 0.058043320 -0.035291070 0.117845940 H7 H 0.011240320 0.477883670 0.203039650 H8 H 0.114925860 0.204286010 0.292615790 H9 H -0.139507630 0.345276670 0.017956890 H10 H -0.085296570 0.573526640 0.184452950 H11 H 0.115570190 0.043537830 0.357970930 H12 H 0.061373060 -0.184708980 0.191466080 H13 H 0.249829030 0.247025350 -0.065904910 H14 H 0.304039150 0.475264560 0.100598440 #END data_TH5_00805 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.2404 _cell_length_b 28.767 _cell_length_c 17.4709 _cell_angle_alpha 159.2634 _cell_angle_beta 118.6549 _cell_angle_gamma 66.9048 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.350422230 0.658702100 0.929144180 C2 C 0.640687490 0.555313090 0.721337360 C3 C 0.146663320 0.480131170 0.605214030 C4 C 0.093148230 0.351699060 0.414661840 C5 C 0.527345550 0.544661800 0.786096670 C6 C 0.170663310 0.267417010 0.341004580 C7 C 0.563176760 0.639598200 0.795001350 C8 C 0.301774510 0.311477300 0.457817790 C9 C 0.424125300 0.716871460 1.114247100 C10 C 0.467190650 0.676451270 0.864554510 C11 C 0.493881930 0.502720250 0.792825670 C12 C 0.353808990 0.438381920 0.645714950 C13 C 0.493919290 0.877297500 1.483829600 C14 C 0.276153460 0.522817300 0.719508150 C15 C 0.419962210 0.838548660 1.334302000 C16 C 0.449692530 0.629096650 0.859888580 C17 C 0.622298730 0.507791360 0.717150870 C18 C 0.575082770 0.669906650 1.186924560 C19 C 0.501784500 0.632439650 1.040460780 C20 C 0.571441070 0.793020790 1.410180010 C21 C 0.646998900 0.954430540 1.787675290 C22 C 0.562080550 1.046754180 1.868358010 C23 C 0.676398650 0.654546150 0.731744810 C24 C 0.761302320 0.562203870 0.651027430 C25 C -0.014342730 0.087072930 0.023285740 C26 C -0.099256270 0.179397070 0.103963540 N1 N -0.036771420 0.303737600 0.293336200 N2 N 0.113385250 0.140470480 0.150648630 N3 N 0.493241690 0.998846160 1.707327720 N4 N 0.643416780 0.835591420 1.564659770 N5 N 0.584841870 0.684497230 0.796372370 N6 N 0.734997690 0.521235440 0.653694910 O1 O 0.556383670 1.153525080 2.059298030 O2 O 0.712030600 0.984275220 1.911383200 O3 O 0.689319490 0.697536950 0.737824720 O4 O 0.844948270 0.528248470 0.589832600 O5 O -0.056885530 -0.024205720 -0.140100960 O6 O -0.212542280 0.145032140 0.007778110 H1 H 0.290151370 0.724239120 0.986420250 H2 H 0.085815400 0.544588680 0.660834220 H3 H 0.360936060 0.245444970 0.399392040 H4 H 0.407708270 0.741742480 0.921272510 H5 H 0.554158500 0.437184550 0.735548410 H6 H 0.360272780 0.904527080 1.393016700 H7 H 0.682827300 0.442598700 0.659837690 H8 H 0.635415570 0.605406730 1.131614020 H9 H 0.529622710 0.745437470 0.849148870 H10 H 0.791718140 0.460436560 0.600063940 H11 H 0.699855440 0.775793500 1.513921690 H12 H 0.437729980 1.060773370 1.762968250 H13 H -0.093958780 0.363459080 0.344484600 H14 H 0.168146880 0.078471040 0.095430890 #END data_TH5_00806 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 34.4891 _cell_length_b 12.4106 _cell_length_c 13.5007 _cell_angle_alpha 90.0 _cell_angle_beta 89.3491 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.383628710 0.797802750 0.318987230 C2 C 0.286653640 0.582768370 0.357175760 C3 C 0.369079950 1.003505490 0.314037580 C4 C 0.353733370 1.093844330 0.362847370 C5 C 0.333443440 0.709013280 0.418994610 C6 C 0.337759360 1.083394350 0.458305730 C7 C 0.302628100 0.593214610 0.261718660 C8 C 0.337114160 0.982594280 0.505052740 C9 C 0.412775290 0.756301570 0.394437590 C10 C 0.334223600 0.662107450 0.245065180 C11 C 0.354065050 0.778461520 0.495653360 C12 C 0.352321300 0.893851080 0.456344830 C13 C 0.474134280 0.692948090 0.454195230 C14 C 0.368324900 0.904320400 0.360714690 C15 C 0.451182690 0.730121330 0.376328740 C16 C 0.349446260 0.719480590 0.323364600 C17 C 0.302257710 0.641201600 0.436083960 C18 C 0.419217820 0.709198740 0.567341130 C19 C 0.396772200 0.745828630 0.490068170 C20 C 0.458159930 0.682490660 0.549651980 C21 C 0.520659990 0.616710920 0.615717800 C22 C 0.538158830 0.628162890 0.511148270 C23 C 0.255150980 0.463553720 0.193533170 C24 C 0.237649030 0.452117610 0.298102390 C25 C 0.321960550 1.278256420 0.464959490 C26 C 0.339456680 1.289702150 0.360385260 N1 N 0.353761630 1.195640550 0.319160550 N2 N 0.322817160 1.175397850 0.504075480 N3 N 0.512997450 0.665462880 0.439974480 N4 N 0.482052200 0.645201380 0.624887820 N5 N 0.286183260 0.533559470 0.185428490 N6 N 0.255240750 0.513316360 0.370342990 O1 O 0.571570100 0.605972870 0.492987620 O2 O 0.539494570 0.584998580 0.684678060 O3 O 0.242526000 0.414562930 0.123702580 O4 O 0.210439760 0.393609570 0.315389110 O5 O 0.308453490 1.354149810 0.509376790 O6 O 0.340522730 1.375129310 0.317673790 H1 H 0.396049380 0.805925540 0.244760990 H2 H 0.381379570 1.012467900 0.240153440 H3 H 0.324680700 0.975377820 0.578956190 H4 H 0.346373140 0.669615160 0.170885520 H5 H 0.341642480 0.770332460 0.569877000 H6 H 0.463831150 0.737924890 0.302709350 H7 H 0.289677040 0.632529380 0.509694930 H8 H 0.407134170 0.700810430 0.641509500 H9 H 0.297410440 0.540263950 0.116087830 H10 H 0.243394810 0.504940720 0.438867330 H11 H 0.470923960 0.637234790 0.694217010 H12 H 0.524939020 0.672586980 0.371435870 H13 H 0.365194970 1.204440010 0.250234690 H14 H 0.311183850 1.169108610 0.573021070 #END data_TH5_00807 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 36.2631 _cell_length_b 30.3038 _cell_length_c 10.7133 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.268942040 0.348714520 0.388552340 C2 C 0.292699820 0.483066500 0.491507830 C3 C 0.321105170 0.304045750 0.279545400 C4 C 0.356967440 0.286976900 0.285919940 C5 C 0.297095510 0.404635830 0.522714050 C6 C 0.378498320 0.293994070 0.392765270 C7 C 0.271168020 0.476049880 0.384665900 C8 C 0.364189900 0.318088520 0.493345870 C9 C 0.251517880 0.329682480 0.506798230 C10 C 0.262597920 0.432987140 0.346871190 C11 C 0.308789500 0.361701930 0.586292950 C12 C 0.328769200 0.334819460 0.486274150 C13 C 0.206154190 0.292095810 0.631428140 C14 C 0.307199130 0.327788830 0.379236680 C15 C 0.218262130 0.307538740 0.515155330 C16 C 0.275525540 0.397606380 0.415677320 C17 C 0.305684360 0.447028180 0.560673250 C18 C 0.261343490 0.321584170 0.728958450 C19 C 0.273086930 0.336713660 0.613838150 C20 C 0.227683510 0.299115470 0.738274970 C21 C 0.181934010 0.260696590 0.871736900 C22 C 0.158348930 0.253008240 0.754691450 C23 C 0.265622380 0.556566960 0.347514250 C24 C 0.289212800 0.564253460 0.464550490 C25 C 0.430810090 0.252265790 0.301561300 C26 C 0.407224820 0.244581790 0.184512290 N1 N 0.372315100 0.262824050 0.188091030 N2 N 0.414023740 0.276417790 0.395063490 N3 N 0.172863380 0.269586590 0.645031720 N4 N 0.214568340 0.283186280 0.852010910 N5 N 0.258841760 0.512864860 0.318697500 N6 N 0.300548940 0.526457150 0.525670530 O1 O 0.129208440 0.233804950 0.758940690 O2 O 0.172445620 0.247891710 0.973493300 O3 O 0.253926140 0.586749940 0.285535480 O4 O 0.297174220 0.600839940 0.500069130 O5 O 0.461814670 0.238108930 0.310540870 O6 O 0.418580980 0.224026970 0.095968730 H1 H 0.252199730 0.343259210 0.305473050 H2 H 0.304666550 0.298424640 0.196407530 H3 H 0.381086600 0.323333240 0.575623950 H4 H 0.245910770 0.427916840 0.264017690 H5 H 0.325531370 0.367160750 0.669371400 H6 H 0.201387120 0.301931690 0.433017380 H7 H 0.322330840 0.452821420 0.643240870 H8 H 0.277800440 0.326845760 0.812243160 H9 H 0.243262490 0.508316940 0.241340450 H10 H 0.316069890 0.532042610 0.602617040 H11 H 0.229815390 0.288004300 0.929993290 H12 H 0.157014240 0.264271230 0.568700900 H13 H 0.357098780 0.257491920 0.110307830 H14 H 0.429902460 0.281215590 0.471598090 #END data_TH5_00808 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 14.0987 _cell_length_b 7.4557 _cell_length_c 27.9468 _cell_angle_alpha 148.6213 _cell_angle_beta 106.2424 _cell_angle_gamma 84.7839 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.780186790 0.931042510 0.165170170 C2 C 0.848085240 1.494521080 0.437427150 C3 C 0.933541620 0.987327180 0.140986680 C4 C 1.029879620 0.932149600 0.133868450 C5 C 0.846953410 1.002193870 0.272663720 C6 C 1.076196220 0.780005430 0.141606270 C7 C 0.801765740 1.646659840 0.429688930 C8 C 1.026224850 0.682890430 0.156473430 C9 C 0.714225930 0.554059510 0.084783620 C10 C 0.777991670 1.474639030 0.342734000 C11 C 0.865905400 0.649469640 0.179491790 C12 C 0.931160000 0.738297170 0.163418200 C13 C 0.567987580 0.020260100 -0.058135010 C14 C 0.884758750 0.890709610 0.155664360 C15 C 0.618567050 0.365501510 0.010059810 C16 C 0.800552470 1.154611440 0.264912220 C17 C 0.870679160 1.170191890 0.358218220 C18 C 0.711240890 0.061069030 0.025548670 C19 C 0.760624070 0.401643480 0.092537170 C20 C 0.614299930 -0.131875700 -0.050393710 C21 C 0.465736050 -0.689232810 -0.197353480 C22 C 0.415001180 -0.522569180 -0.205831550 C23 C 0.800743450 2.161222780 0.599153850 C24 C 0.851494090 1.994575900 0.607634610 C25 C 1.227965790 0.815701340 0.119531790 C26 C 1.177231380 0.982396170 0.111063310 N1 N 1.082356400 1.024733370 0.119106690 N2 N 1.172079200 0.730015910 0.134097600 N3 N 0.471499180 -0.181294940 -0.134835120 N4 N 0.561211660 -0.475998750 -0.119836490 N5 N 0.780662810 1.969591430 0.510306050 N6 N 0.870381380 1.674862690 0.525292670 O1 O 0.331607250 -0.680286270 -0.270196150 O2 O 0.424618300 -0.985822630 -0.254665300 O3 O 0.780081630 2.440089190 0.665742810 O4 O 0.873125690 2.134626090 0.681293550 O5 O 1.310868650 0.764093810 0.113820520 O6 O 1.217870400 1.069702550 0.098306880 H1 H 0.744170990 1.049349270 0.159155060 H2 H 0.898353920 1.105283430 0.134893220 H3 H 1.062748250 0.565313230 0.162364920 H4 H 0.742143820 1.594685790 0.337504250 H5 H 0.901920520 0.531183420 0.185513950 H6 H 0.582042730 0.480814700 0.003409220 H7 H 0.906536840 1.054679300 0.364966150 H8 H 0.746417840 -0.059154630 0.030884480 H9 H 0.747217260 2.082704480 0.505806430 H10 H 0.903841150 1.568257520 0.531971240 H11 H 0.593687900 -0.589406360 -0.115196720 H12 H 0.437082500 -0.074958290 -0.141368020 H13 H 1.049878740 1.134927760 0.113389710 H14 H 1.206490290 0.620435760 0.139544200 #END data_TH5_00809 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 34.6923 _cell_length_b 14.7544 _cell_length_c 12.3785 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.158121940 0.765618400 0.229431310 C2 C 0.072981250 0.614894240 0.407616320 C3 C 0.194799340 0.681086800 0.076158920 C4 C 0.192729300 0.633765520 -0.021815230 C5 C 0.094465130 0.696710030 0.250689400 C6 C 0.156925320 0.619046960 -0.071290560 C7 C 0.108784270 0.629614990 0.457093580 C8 C 0.123153960 0.651631720 -0.022841910 C9 C 0.137114410 0.853648200 0.201613400 C10 C 0.137554890 0.678242090 0.402752670 C11 C 0.091858660 0.738378130 0.137867790 C12 C 0.125457860 0.698264960 0.073859650 C13 C 0.127152460 1.014693260 0.189944020 C14 C 0.161326640 0.713011720 0.123423250 C15 C 0.150080110 0.940847830 0.220566590 C16 C 0.130333220 0.711455610 0.300254790 C17 C 0.065909430 0.648786140 0.303745270 C18 C 0.078433630 0.911397130 0.121576240 C19 C 0.101244980 0.838903540 0.152052150 C20 C 0.091347410 0.999975500 0.140475750 C21 C 0.079405300 1.165285800 0.126120720 C22 C 0.118627590 1.181408420 0.180314620 C23 C 0.088311670 0.545986780 0.621177010 C24 C 0.049091540 0.529853300 0.566971950 C25 C 0.187617790 0.536649010 -0.223298210 C26 C 0.226839380 0.552766430 -0.169095310 N1 N 0.225577120 0.600144390 -0.072859280 N2 N 0.156220080 0.571630870 -0.168699130 N3 N 0.138853180 1.103932830 0.207180120 N4 N 0.069492710 1.075422060 0.111356370 N5 N 0.114559710 0.594675030 0.560486230 N6 N 0.045203380 0.566165850 0.464646290 O1 O 0.130739410 1.256674820 0.197940830 O2 O 0.058843920 1.227120060 0.098580330 O3 O 0.095488620 0.517895870 0.710539140 O4 O 0.023594850 0.488311740 0.611168570 O5 O 0.184657200 0.496179460 -0.307652850 O6 O 0.256555370 0.525716820 -0.208285880 H1 H 0.185961620 0.777063180 0.267904590 H2 H 0.222660190 0.692118370 0.113787970 H3 H 0.095582680 0.639871300 -0.061808930 H4 H 0.165171800 0.689257890 0.441774980 H5 H 0.064017920 0.726930310 0.099401860 H6 H 0.177751460 0.952982460 0.258807010 H7 H 0.038094040 0.637016970 0.266169300 H8 H 0.050670610 0.900745160 0.083230360 H9 H 0.140271420 0.604767560 0.597255580 H10 H 0.019206910 0.554992020 0.429952710 H11 H 0.043571670 1.065861660 0.075551790 H12 H 0.164642110 1.115628350 0.242833170 H13 H 0.251640050 0.610235900 -0.038085700 H14 H 0.130573400 0.560473520 -0.205388330 #END data_TH5_00810 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 48.8907 _cell_length_b 11.5886 _cell_length_c 12.2826 _cell_angle_alpha 90.0 _cell_angle_beta 24.6555 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.298115830 0.406694080 0.219489580 C2 C 0.464466530 0.221833740 -0.509336260 C3 C 0.312798010 0.512974350 0.351454760 C4 C 0.346433770 0.597098400 0.289737300 C5 C 0.404542940 0.396529260 -0.256711410 C6 C 0.396437470 0.661643760 0.059621180 C7 C 0.414462560 0.157287700 -0.279223390 C8 C 0.412859020 0.642130110 -0.109021480 C9 C 0.274250070 0.476136870 0.207717000 C10 C 0.359195940 0.213037690 -0.036555160 C11 C 0.390658950 0.526147960 -0.206392360 C12 C 0.379414960 0.558931690 -0.046619010 C13 C 0.197268230 0.548003840 0.354234820 C14 C 0.329319960 0.494271320 0.183915750 C15 C 0.211080630 0.479491100 0.395428290 C16 C 0.354449230 0.331867040 -0.026182500 C17 C 0.459257900 0.342199830 -0.497032260 C18 C 0.311139850 0.608638370 -0.065050190 C19 C 0.324344520 0.540795940 -0.022819390 C20 C 0.247272280 0.612542930 0.124112410 C21 C 0.170261020 0.689651700 0.264380830 C22 C 0.115484230 0.618948650 0.516465890 C23 C 0.473883830 -0.025809190 -0.528852730 C24 C 0.528664850 0.044900300 -0.780937320 C25 C 0.416431580 0.770632240 0.157891500 C26 C 0.361657920 0.699918710 0.409964600 N1 N 0.331735140 0.619387850 0.451757310 N2 N 0.428599870 0.744419760 0.005989640 N3 N 0.134456500 0.554475770 0.537079970 N4 N 0.231322600 0.679494200 0.091293190 N5 N 0.421693110 0.037756470 -0.300667340 N6 N 0.518554690 0.162789560 -0.746425180 O1 O 0.059882250 0.620061340 0.683922590 O2 O 0.160291600 0.749683240 0.221844510 O3 O 0.476581570 -0.129596170 -0.531452270 O4 O 0.577005760 0.000025010 -0.993556320 O5 O 0.446531560 0.843797310 0.097961090 O6 O 0.346128470 0.714161480 0.560032530 H1 H 0.259234720 0.356503020 0.398418200 H2 H 0.274167010 0.463485050 0.530081070 H3 H 0.451646720 0.692566910 -0.286669700 H4 H 0.320764590 0.162267480 0.140412880 H5 H 0.429542510 0.576331140 -0.385332180 H6 H 0.172017360 0.429861270 0.574243920 H7 H 0.498241680 0.391360430 -0.676330540 H8 H 0.349494250 0.658927820 -0.242516960 H9 H 0.385978820 -0.010010560 -0.136166740 H10 H 0.555061790 0.208246420 -0.914269940 H11 H 0.266920900 0.726580540 -0.073907650 H12 H 0.097837460 0.508339050 0.704222670 H13 H 0.295745860 0.573446680 0.618614210 H14 H 0.464823950 0.791709050 -0.159485300 #END data_TH5_00811 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.6906 _cell_length_b 18.3421 _cell_length_c 15.9928 _cell_angle_alpha 90.0 _cell_angle_beta 95.0994 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.495947310 0.692728140 0.543618170 C2 C 0.621975960 0.629269540 0.349363900 C3 C 0.538255740 0.800347340 0.640764730 C4 C 0.557009650 0.873950730 0.647476390 C5 C 0.540824760 0.708646670 0.407044060 C6 C 0.555162090 0.917667000 0.575412420 C7 C 0.623822110 0.585551810 0.421425520 C8 C 0.534560770 0.887825100 0.496561420 C9 C 0.424823550 0.697666480 0.497156360 C10 C 0.583829370 0.603674970 0.486613770 C11 C 0.492528420 0.773633860 0.410247510 C12 C 0.516138630 0.815129570 0.490503140 C13 C 0.304660420 0.674429220 0.469963410 C14 C 0.517988210 0.771334670 0.562697600 C15 C 0.366175230 0.664287030 0.519712340 C16 C 0.542675380 0.664851020 0.479236920 C17 C 0.580134020 0.691157180 0.342410920 C18 C 0.362478580 0.751757400 0.375505490 C19 C 0.422972720 0.741459590 0.424960150 C20 C 0.302813230 0.718141020 0.397896410 C21 C 0.178865670 0.696241630 0.366499520 C22 C 0.180889700 0.648355110 0.445444170 C23 C 0.707546520 0.501675750 0.365334200 C24 C 0.705528920 0.549571210 0.286395700 C25 C 0.595317850 1.025481820 0.659425110 C26 C 0.597346960 0.977590730 0.738367610 N1 N 0.577833750 0.905908560 0.724619960 N2 N 0.574256100 0.990592850 0.585022530 N3 N 0.244091800 0.642046560 0.489862750 N4 N 0.240514210 0.726720690 0.350256290 N5 N 0.666177100 0.524504320 0.425667720 N6 N 0.662596360 0.609187600 0.286071630 O1 O 0.130588980 0.618501110 0.466782460 O2 O 0.126876630 0.706292680 0.322076940 O3 O 0.742914970 0.447947390 0.373631470 O4 O 0.739222630 0.535751120 0.228931830 O5 O 0.611108400 1.089083230 0.662647510 O6 O 0.614834750 1.001290400 0.807358950 H1 H 0.497384230 0.658733990 0.599651800 H2 H 0.539863440 0.766979070 0.696940670 H3 H 0.533311720 0.922138370 0.441167050 H4 H 0.585634190 0.569468370 0.542132820 H5 H 0.491094720 0.807624150 0.354211030 H6 H 0.367051980 0.630342100 0.575375260 H7 H 0.579076590 0.724632150 0.286359230 H8 H 0.360495870 0.785487110 0.319592110 H9 H 0.668044840 0.492407340 0.477322300 H10 H 0.661801300 0.640234590 0.233652710 H11 H 0.238383000 0.758135050 0.298036670 H12 H 0.244630390 0.610322070 0.541721460 H13 H 0.579436560 0.875016870 0.777220430 H14 H 0.573183210 1.022841760 0.533545600 #END data_TH5_00812 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 15.783 _cell_length_b 20.8971 _cell_length_c 17.0303 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.101356420 0.212777530 0.763730260 C2 C 0.090530430 0.414774680 0.715042960 C3 C 0.085460550 0.134761610 0.645510930 C4 C 0.116674980 0.113776480 0.572916860 C5 C 0.162279540 0.313226250 0.716419320 C6 C 0.188815560 0.142519530 0.540333380 C7 C 0.018391220 0.386032950 0.747628710 C8 C 0.229815460 0.192278930 0.580308640 C9 C 0.179611440 0.206597910 0.816069820 C10 C 0.018426870 0.320428830 0.764646090 C11 C 0.234867870 0.265973640 0.703427690 C12 C 0.198581850 0.212697470 0.651925900 C13 C 0.261047860 0.175237090 0.929089900 C14 C 0.126311870 0.183901560 0.684569000 C15 C 0.183910240 0.176676130 0.888393330 C16 C 0.090009320 0.284432080 0.749062180 C17 C 0.162784640 0.377944110 0.699440620 C18 C 0.328263560 0.234197430 0.823198210 C19 C 0.251882130 0.235394940 0.783429110 C20 C 0.333187070 0.203983760 0.896509660 C21 C 0.420507170 0.172997110 1.011477390 C22 C 0.341481000 0.141508380 1.047168920 C23 C -0.058936480 0.489365300 0.747751360 C24 C 0.020087560 0.520850100 0.712047720 C25 C 0.182243130 0.071594240 0.423708600 C26 C 0.103211860 0.040110830 0.459399720 N1 N 0.077906380 0.064447330 0.531111440 N2 N 0.217651420 0.120126980 0.467991840 N3 N 0.268847420 0.145720150 1.002154160 N4 N 0.408591160 0.201408970 0.939042500 N5 N -0.052060950 0.424497770 0.762177970 N6 N 0.087684720 0.480175490 0.699061580 O1 O 0.343196430 0.115032490 1.110152800 O2 O 0.488063040 0.172744800 1.044719770 O3 O -0.122359030 0.519485100 0.762041660 O4 O 0.022498590 0.577198930 0.696583330 O5 O 0.211015400 0.054869030 0.361316440 O6 O 0.066135090 -0.002839960 0.426739380 H1 H 0.045261440 0.190429260 0.789067260 H2 H 0.029573090 0.112187190 0.670221390 H3 H 0.285614160 0.214206720 0.554570500 H4 H -0.037748340 0.298647030 0.789862140 H5 H 0.290959890 0.288326530 0.678091180 H6 H 0.128441090 0.154278570 0.914134500 H7 H 0.218299540 0.400662230 0.674212370 H8 H 0.384481460 0.256306940 0.798498320 H9 H -0.104628250 0.404414970 0.785703370 H10 H 0.139304230 0.501602050 0.675518600 H11 H 0.461225820 0.221957120 0.916262920 H12 H 0.217291030 0.124757420 1.026433380 H13 H 0.025739560 0.043232680 0.553895400 H14 H 0.269680190 0.140419240 0.443720240 #END data_TH5_00813 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.2429 _cell_length_b 14.2951 _cell_length_c 37.6002 _cell_angle_alpha 90.0 _cell_angle_beta 44.9904 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.526139510 0.262227690 0.399300330 C2 C 0.588951480 -0.034803950 0.407603700 C3 C 0.181539280 0.352761340 0.483722200 C4 C 0.091746000 0.378595470 0.529760250 C5 C 0.668527570 0.125035500 0.413565050 C6 C 0.224225600 0.348016000 0.542196240 C7 C 0.456480870 -0.004225730 0.395166030 C8 C 0.446631520 0.291568260 0.508607960 C9 C 0.810107790 0.295046710 0.361837730 C10 C 0.430231360 0.091690410 0.391942090 C11 C 0.771322080 0.205632510 0.422315630 C12 C 0.533914850 0.266394550 0.463251080 C13 C 1.199296840 0.373241840 0.288825830 C14 C 0.401198820 0.297030870 0.450792180 C15 C 0.936802610 0.349105800 0.319423320 C16 C 0.535812100 0.155669260 0.401106120 C17 C 0.695322160 0.030500340 0.416829910 C18 C 1.201908960 0.287907760 0.344304240 C19 C 0.942831330 0.264409290 0.374294940 C20 C 1.331782930 0.342657420 0.301259460 C21 C 1.739135760 0.421835700 0.226586760 C22 C 1.594005540 0.455336770 0.212965260 C23 C 0.368305510 -0.167555110 0.388428030 C24 C 0.513402970 -0.201052820 0.402057750 C25 C -0.088597930 0.430636640 0.624183410 C26 C -0.233736190 0.464129030 0.610561910 N1 N -0.128620340 0.434630800 0.564303460 N2 N 0.128006490 0.375393210 0.588394330 N3 N 1.336133970 0.427565450 0.245665730 N4 N 1.592782000 0.368315680 0.269750640 N5 N 0.353784260 -0.071633600 0.386296390 N6 N 0.610417180 -0.130867850 0.410385420 O1 O 1.699149040 0.502585600 0.176210840 O2 O 1.965173550 0.441188310 0.201185610 O3 O 0.274093720 -0.221644690 0.380207190 O4 O 0.540047960 -0.283049680 0.405198310 O5 O -0.159961000 0.451380640 0.663472430 O6 O -0.426035010 0.512768870 0.638504560 H1 H 0.423129370 0.286003310 0.389629670 H2 H 0.077566160 0.376811090 0.474458140 H3 H 0.547755070 0.268270910 0.518599000 H4 H 0.327310200 0.114624860 0.382288220 H5 H 0.874330460 0.181849760 0.431985650 H6 H 0.836034900 0.373141610 0.309462130 H7 H 0.797513530 0.006092430 0.426428430 H8 H 1.306259550 0.264590820 0.353592760 H9 H 0.257607030 -0.050609780 0.377273090 H10 H 0.705546520 -0.154006320 0.419329350 H11 H 1.691030470 0.346752050 0.278246620 H12 H 1.243045480 0.450163970 0.236200950 H13 H -0.226363110 0.457242210 0.555849730 H14 H 0.221614300 0.353849530 0.597899490 #END data_TH5_00814 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 50.8889 _cell_length_b 12.2772 _cell_length_c 24.1659 _cell_angle_alpha 90.0 _cell_angle_beta 28.667 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.187936980 0.261757620 0.677557180 C2 C 0.051650470 0.093443390 0.855402490 C3 C 0.195651130 0.470413490 0.645926330 C4 C 0.171730160 0.573607890 0.695564880 C5 C 0.091379580 0.209504930 0.851423900 C6 C 0.120355810 0.584587120 0.815794690 C7 C 0.103024460 0.082460460 0.735174350 C8 C 0.092848040 0.492383330 0.886511250 C9 C 0.187327540 0.220908470 0.738433620 C10 C 0.148795320 0.135482680 0.672933480 C11 C 0.092857270 0.282075870 0.900068710 C12 C 0.116751690 0.390840040 0.836803990 C13 C 0.223489820 0.143149770 0.755360340 C14 C 0.168219410 0.379841260 0.716356950 C15 C 0.230945740 0.176870860 0.686703210 C16 C 0.142846240 0.198504490 0.730978130 C17 C 0.045991400 0.157458410 0.913521330 C18 C 0.128143410 0.198828610 0.927286510 C19 C 0.135859820 0.231903560 0.858881380 C20 C 0.172114910 0.154121520 0.875590200 C21 C 0.206986800 0.074496130 0.898663610 C22 C 0.263265300 0.062473440 0.766957230 C23 C 0.064479070 -0.037707850 0.733651140 C24 C 0.008199070 -0.025668270 0.865357100 C25 C 0.121562910 0.784827750 0.799988020 C26 C 0.177839620 0.772799210 0.668280480 N1 N 0.197618480 0.667523200 0.628542790 N2 N 0.098099050 0.688791900 0.861443830 N3 N 0.266074970 0.098248650 0.707622180 N4 N 0.166553380 0.119498810 0.940525960 N5 N 0.106760280 0.017980810 0.680929280 N6 N 0.007243020 0.039248250 0.913828020 O1 O 0.302119490 0.024365580 0.719253170 O2 O 0.198957500 0.046422510 0.960683280 O3 O 0.070996150 -0.092136580 0.680529470 O4 O -0.032173440 -0.070055270 0.921961700 O5 O 0.099623690 0.872300610 0.845955860 O6 O 0.202784120 0.850249380 0.604517350 H1 H 0.227883840 0.253217700 0.584070150 H2 H 0.235437460 0.462806610 0.552759740 H3 H 0.053094760 0.501774960 0.979485380 H4 H 0.188380980 0.126449010 0.579881710 H5 H 0.052908700 0.290609920 0.993556030 H6 H 0.270882290 0.168019460 0.593709430 H7 H 0.006039230 0.165421560 1.006610980 H8 H 0.088539970 0.206962490 1.020435240 H9 H 0.143596620 0.009277750 0.594135770 H10 H -0.030119310 0.046415030 1.000675770 H11 H 0.129694540 0.126911220 1.027459150 H12 H 0.303413420 0.089802590 0.620912250 H13 H 0.234737290 0.660877180 0.541582010 H14 H 0.061022770 0.698005660 0.948126610 #END data_TH5_00815 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.3586 _cell_length_b 16.8308 _cell_length_c 36.9763 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.598539410 0.162393880 0.370901150 C2 C 0.568385280 -0.026659690 0.448781950 C3 C 0.480752560 0.292198640 0.383333260 C4 C 0.459869180 0.356658940 0.406442200 C5 C 0.644636920 0.099194510 0.428742660 C6 C 0.523475750 0.363991230 0.438758520 C7 C 0.504782240 -0.033993960 0.416465510 C8 C 0.608029320 0.306869730 0.448000200 C9 C 0.731337980 0.168580790 0.364822790 C10 C 0.511363010 0.025792560 0.390170910 C11 C 0.716256980 0.175962790 0.430709660 C12 C 0.628080690 0.243435770 0.425037700 C13 C 0.912141040 0.173821940 0.331035010 C14 C 0.564360830 0.236091110 0.392662610 C15 C 0.789165520 0.167514290 0.331912140 C16 C 0.580916770 0.091848090 0.396368140 C17 C 0.638640510 0.040468100 0.454838780 C18 C 0.916446280 0.182177540 0.396577670 C19 C 0.795060650 0.175923400 0.397197560 C20 C 0.975748810 0.181148620 0.363351150 C21 C 1.165089480 0.186903270 0.330036220 C22 C 1.095410180 0.178874330 0.294635350 C23 C 0.423226950 -0.164074310 0.435605790 C24 C 0.492893990 -0.156036430 0.471009120 C25 C 0.418719470 0.488600300 0.454479880 C26 C 0.349034300 0.480564520 0.419079930 N1 N 0.376603580 0.414857400 0.398331830 N2 N 0.499816120 0.429060690 0.460933250 N3 N 0.974744600 0.173065220 0.298603110 N4 N 1.097962660 0.187255010 0.361204510 N5 N 0.436023390 -0.101772730 0.411583750 N6 N 0.559238940 -0.087568740 0.474183590 O1 O 1.143315140 0.177758210 0.265495750 O2 O 1.271042460 0.192490300 0.330389000 O3 O 0.361796160 -0.220994470 0.429396320 O4 O 0.489493450 -0.206255050 0.494297000 O5 O 0.403215610 0.543243920 0.475086030 O6 O 0.275464550 0.528508870 0.410194860 H1 H 0.549081090 0.156690320 0.345772940 H2 H 0.431035860 0.287078950 0.358379730 H3 H 0.656784040 0.313100370 0.473080160 H4 H 0.461772790 0.019536470 0.365247320 H5 H 0.765712620 0.181660440 0.455838660 H6 H 0.740758150 0.161866710 0.306740180 H7 H 0.687529510 0.045563910 0.479947180 H8 H 0.966517710 0.187872050 0.421438330 H9 H 0.389593390 -0.107903470 0.388378950 H10 H 0.604662360 -0.083103180 0.497653640 H11 H 1.145093840 0.192584470 0.384316820 H12 H 0.930009850 0.167803040 0.275042570 H13 H 0.329965610 0.410355170 0.375089030 H14 H 0.545051600 0.435154080 0.484361730 #END data_TH5_00816 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 18.725 _cell_length_b 18.725 _cell_length_c 18.725 _cell_angle_alpha 59.022 _cell_angle_beta 59.022 _cell_angle_gamma 59.022 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.796304550 0.949597020 0.451812000 C2 C 0.540732070 0.930192340 0.639110720 C3 C 0.800074230 1.086567570 0.306836830 C4 C 0.775047020 1.178960390 0.267730350 C5 C 0.656946650 0.990348880 0.568864920 C6 C 0.725057950 1.232192620 0.320960970 C7 C 0.590721330 0.876957980 0.585883230 C8 C 0.700041590 1.193087910 0.413353510 C9 C 0.843134760 0.931035920 0.509601940 C10 C 0.674364170 0.880622340 0.523794160 C11 C 0.703788140 1.048114200 0.550327620 C12 C 0.725020350 1.101848150 0.451403360 C13 C 0.959331960 0.860761040 0.569791140 C14 C 0.775101310 1.048519640 0.398076410 C15 C 0.925738740 0.869578690 0.512821470 C16 C 0.707025530 0.937019960 0.515539620 C17 C 0.574331720 0.987147700 0.630308710 C18 C 0.825706560 0.976089950 0.619344820 C19 C 0.793054240 0.984361940 0.562931540 C20 C 0.909341070 0.913988340 0.623026350 C21 C 1.026777400 0.844050080 0.687550900 C22 C 1.081538910 0.785739640 0.629236340 C23 C 0.473277000 0.812443420 0.655814210 C24 C 0.418511390 0.870766390 0.714118000 C25 C 0.722639750 1.369140410 0.189095100 C26 C 0.777394870 1.310826620 0.130783360 N1 N 0.798457290 1.220683140 0.176122460 N2 N 0.701620430 1.323801630 0.279236890 N3 N 1.042186910 0.799866670 0.575594280 N4 N 0.945345360 0.902973720 0.678721420 N5 N 0.554703770 0.821282880 0.596881640 N6 N 0.457871250 0.924399010 0.699995790 O1 O 1.153825670 0.731519500 0.630542690 O2 O 1.053448460 0.838419850 0.737427660 O3 O 0.446615590 0.762550480 0.661459130 O4 O 0.346218920 0.869472110 0.768329550 O5 O 0.699795720 1.448931550 0.157888650 O6 O 0.800161640 1.342034670 0.050995520 H1 H 0.835173650 0.908203430 0.410423190 H2 H 0.838773420 1.045960260 0.265030460 H3 H 0.661343190 1.234896170 0.453958840 H4 H 0.712524560 0.839138220 0.482911800 H5 H 0.664914140 1.089504600 0.591720050 H6 H 0.964972350 0.828051120 0.471888430 H7 H 0.535100220 1.028077150 0.671839620 H8 H 0.787542460 1.016969150 0.660832540 H9 H 0.590035320 0.782439700 0.558912070 H10 H 0.421002400 0.962446180 0.738896010 H11 H 0.910017710 0.940947790 0.717559920 H12 H 1.079054530 0.760958730 0.537554850 H13 H 0.834544360 1.183107330 0.136819200 H14 H 0.665519030 1.363107670 0.316811170 #END data_TH5_00817 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.0791 _cell_length_b 9.4247 _cell_length_c 22.0722 _cell_angle_alpha 90.0 _cell_angle_beta 91.7137 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.183652000 0.172861280 0.880085150 C2 C 0.231417240 0.479196950 0.739033600 C3 C 0.313466600 -0.035674310 0.890414370 C4 C 0.415152730 -0.078413070 0.900568430 C5 C 0.270426520 0.377571900 0.836986220 C6 C 0.491964940 0.023385520 0.910551430 C7 C 0.154603130 0.377403090 0.729051040 C8 C 0.467171870 0.168028990 0.910388950 C9 C 0.165623690 0.265316160 0.935656220 C10 C 0.135790960 0.275159000 0.773440030 C11 C 0.325809200 0.361262880 0.898560220 C12 C 0.366618460 0.209285550 0.900328020 C13 C 0.079183720 0.349557390 1.023353210 C14 C 0.289667100 0.107302780 0.890328200 C15 C 0.084360950 0.256172310 0.974141440 C16 C 0.193475270 0.275591730 0.826985150 C17 C 0.289501540 0.478859980 0.793416470 C18 C 0.238056990 0.459884500 0.994114590 C19 C 0.242572610 0.367302760 0.945656310 C20 C 0.155991390 0.451362430 1.033334130 C21 C 0.070493390 0.542948750 1.124200030 C22 C -0.013648030 0.431429020 1.113265070 C23 C 0.110782470 0.477412070 0.627621250 C24 C 0.194936840 0.588916840 0.638554520 C25 C 0.624912270 -0.163280690 0.921555840 C26 C 0.540768460 -0.274796590 0.910614990 N1 N 0.443283720 -0.221109210 0.901114930 N2 N 0.592079970 -0.023912290 0.920452300 N3 N -0.001035340 0.344876410 1.063508080 N4 N 0.147750840 0.542091730 1.082841190 N5 N 0.098702340 0.381710610 0.674297460 N6 N 0.247495220 0.578906540 0.693637110 O1 O -0.085517440 0.420791130 1.146032500 O2 O 0.068732340 0.625201670 1.166083410 O3 O 0.059138150 0.474275410 0.581385130 O4 O 0.213412430 0.678666710 0.601424370 O5 O 0.713350270 -0.195908270 0.930443450 O6 O 0.559104670 -0.400331680 0.910381210 H1 H 0.123923510 0.093708200 0.872321740 H2 H 0.254582620 -0.115332550 0.882735510 H3 H 0.527210830 0.245975770 0.918162750 H4 H 0.076151120 0.196824630 0.765260280 H5 H 0.385535420 0.440421200 0.906319460 H6 H 0.024505050 0.177751370 0.966818780 H7 H 0.348781820 0.558132820 0.800693810 H8 H 0.297115670 0.539081580 1.002243940 H9 H 0.042971250 0.308878580 0.666441790 H10 H 0.302710270 0.653085240 0.700197590 H11 H 0.202645370 0.616161940 1.090631820 H12 H -0.057078090 0.271924320 1.056879020 H13 H 0.388648950 -0.295851840 0.893964520 H14 H 0.648381250 0.048366790 0.927727080 #END data_TH5_00818 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 18.5474 _cell_length_b 16.3909 _cell_length_c 22.1628 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.551435230 0.198185580 0.249994010 C2 C 0.334709570 0.104128460 0.249994510 C3 C 0.602031610 0.253481320 0.148375550 C4 C 0.595242300 0.309531410 0.100975700 C5 C 0.420363760 0.214321570 0.249985230 C6 C 0.538517410 0.366049090 0.100975180 C7 C 0.391433430 0.047610710 0.249997210 C8 C 0.488521390 0.366574120 0.148373410 C9 C 0.552436080 0.254404170 0.305019210 C10 C 0.463041830 0.074858340 0.249992110 C11 C 0.446452780 0.302783050 0.249993270 C12 C 0.495620710 0.311039320 0.194975470 C13 C 0.595218070 0.309501640 0.399028730 C14 C 0.552449000 0.254420570 0.194976590 C15 C 0.602012230 0.253458280 0.351624840 C16 C 0.477190290 0.157701830 0.249986460 C17 C 0.349532050 0.187955400 0.249988050 C18 C 0.488500350 0.366545910 0.351628080 C19 C 0.495607130 0.311022350 0.305020150 C20 C 0.538490730 0.366015560 0.399030810 C21 C 0.579938690 0.425459110 0.495928730 C22 C 0.642079550 0.363548580 0.495927530 C23 C 0.305797100 -0.068620010 0.250020490 C24 C 0.243657410 -0.006706230 0.250011900 C25 C 0.579960580 0.425484960 0.004071800 C26 C 0.642097210 0.363567610 0.004070040 N1 N 0.643722140 0.311193300 0.052913120 N2 N 0.533837820 0.420674850 0.052911240 N3 N 0.643698160 0.311163960 0.447091330 N4 N 0.533807040 0.420637870 0.447096410 N5 N 0.374193320 -0.035184180 0.250002770 N6 N 0.264311710 0.074297990 0.250002940 O1 O 0.686195410 0.361189170 0.535939730 O2 O 0.572291990 0.474687030 0.535936230 O3 O 0.295203950 -0.141290160 0.250041240 O4 O 0.181294210 -0.027794030 0.250017950 O5 O 0.572294940 0.474690600 -0.035948830 O6 O 0.686195640 0.361182040 -0.035955200 H1 H 0.595541780 0.154237590 0.249995290 H2 H 0.646141200 0.209985840 0.147944280 H3 H 0.444806900 0.410577380 0.147939250 H4 H 0.506557630 0.030599740 0.249992130 H5 H 0.402342410 0.346726110 0.249992470 H6 H 0.646122640 0.209963650 0.352056030 H7 H 0.305226310 0.231198910 0.249988770 H8 H 0.444783590 0.410546430 0.352062840 H9 H 0.414588610 -0.076726470 0.250007570 H10 H 0.222782770 0.114383370 0.249999100 H11 H 0.493128310 0.461816070 0.447719670 H12 H 0.684943590 0.270714120 0.447715160 H13 H 0.684962560 0.270736930 0.052285770 H14 H 0.493157850 0.461851480 0.052285980 #END data_TH5_00819 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.6799 _cell_length_b 14.4082 _cell_length_c 22.8176 _cell_angle_alpha 90.0 _cell_angle_beta 104.578 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.404150790 0.251898260 0.749391040 C2 C 0.369673260 -0.005732180 0.840818690 C3 C 0.582963910 0.381479300 0.811036720 C4 C 0.734960930 0.408698530 0.844150400 C5 C 0.506713010 0.100971670 0.790472000 C6 C 0.863056840 0.346687180 0.852279610 C7 C 0.241575410 0.056276500 0.832687940 C8 C 0.839288700 0.257391080 0.827305290 C9 C 0.436625740 0.220421470 0.689650900 C10 C 0.246500290 0.141147720 0.803229490 C11 C 0.641218910 0.137131770 0.764436080 C12 C 0.688882790 0.231093450 0.794689190 C13 C 0.399311400 0.211541990 0.581705950 C14 C 0.560556020 0.293217570 0.786544270 C15 C 0.354073690 0.247030190 0.632071240 C16 C 0.378385480 0.163093590 0.782327780 C17 C 0.502834210 0.017061580 0.819498770 C18 C 0.610384630 0.122936150 0.648336640 C19 C 0.564949590 0.158295180 0.697794340 C20 C 0.527399400 0.149525840 0.589834410 C21 C 0.494943790 0.137479210 0.478949640 C22 C 0.354625220 0.205412650 0.470045190 C23 C 0.094306100 -0.050819150 0.884192100 C24 C 0.234640510 -0.118744540 0.893104140 C25 C 1.048814730 0.462810870 0.912054770 C26 C 0.908487690 0.530739330 0.903153580 N1 N 0.764043830 0.496821690 0.869795290 N2 N 1.012182780 0.376697240 0.885543770 N3 N 0.320156210 0.236090180 0.522705130 N4 N 0.568278300 0.115952730 0.538451260 N5 N 0.111548200 0.030748430 0.854623210 N6 N 0.359684320 -0.089374200 0.870368840 O1 O 0.280244860 0.229955160 0.420388820 O2 O 0.537481570 0.105438900 0.436712340 O3 O -0.022445200 -0.067972200 0.901899920 O4 O 0.234814500 -0.192482810 0.918243330 O5 O 1.181438860 0.483676110 0.940299080 O6 O 0.924196770 0.608195060 0.923987250 H1 H 0.304544280 0.300114540 0.743069890 H2 H 0.484607430 0.430015420 0.805007310 H3 H 0.939250870 0.209919490 0.833864610 H4 H 0.146709590 0.188658970 0.797169230 H5 H 0.740818760 0.088910410 0.770759060 H6 H 0.254747060 0.294996910 0.625281930 H7 H 0.601362320 -0.031434090 0.826022560 H8 H 0.709365080 0.074887060 0.654132120 H9 H 0.018134960 0.074818930 0.849082420 H10 H 0.451285440 -0.134857420 0.876574960 H11 H 0.660531820 0.071113780 0.543605530 H12 H 0.227403870 0.280810200 0.516119680 H13 H 0.672692200 0.542362960 0.864314590 H14 H 1.105840190 0.332682510 0.891798190 #END data_TH5_00820 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.5521 _cell_length_b 22.6188 _cell_length_c 20.7245 _cell_angle_alpha 90.0 _cell_angle_beta 150.7382 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.709078590 0.827921120 0.724059970 C2 C 1.099791320 0.982745920 0.965452660 C3 C 0.309190750 0.828970070 0.554667190 C4 C 0.103655000 0.855940020 0.444505120 C5 C 0.821324780 0.929577080 0.760802930 C6 C 0.068105070 0.905372540 0.386303120 C7 C 1.135347890 0.933313470 1.023656590 C8 C 0.238055030 0.927887830 0.438204680 C9 C 0.749004130 0.815173490 0.673691900 C10 C 1.012745230 0.881738840 0.949624480 C11 C 0.643288370 0.919407110 0.616346170 C12 C 0.440406400 0.901001500 0.546955960 C13 C 0.843004630 0.757599420 0.629823620 C14 C 0.476019320 0.851478880 0.605261500 C15 C 0.813378140 0.761911200 0.681045610 C16 C 0.856941510 0.880055670 0.819110840 C17 C 0.941596980 0.980657360 0.833154150 C18 C 0.742266330 0.860827870 0.564594940 C19 C 0.713398060 0.864695860 0.615388810 C20 C 0.807470140 0.807032510 0.571630000 C21 C 0.902674400 0.749999090 0.523674840 C22 C 0.941608520 0.695847810 0.587427750 C23 C 1.424085210 0.985801130 1.237339240 C24 C 1.385120060 1.039955090 1.173574840 C25 C -0.317365840 0.912295200 0.217899400 C26 C -0.278417040 0.858146610 0.281664140 N1 N -0.070041580 0.835039470 0.389623250 N2 N -0.138906800 0.930797540 0.276879070 N3 N 0.907730210 0.704977960 0.634690100 N4 N 0.838902530 0.800738080 0.521964840 N5 N 1.294363370 0.937357950 1.155533640 N6 N 1.225499340 1.033113350 1.042788570 O1 O 0.997848160 0.648767040 0.595334350 O2 O 0.926440040 0.748029350 0.478447650 O3 O 1.558857870 0.985887130 1.350990870 O4 O 1.487410320 1.085160580 1.234097390 O5 O -0.492039220 0.936746310 0.122970780 O6 O -0.420634550 0.837488140 0.239868600 H1 H 0.736727030 0.789484210 0.769319410 H2 H 0.334994490 0.790723260 0.598979400 H3 H 0.208821210 0.966174900 0.392411350 H4 H 1.041547630 0.843718410 0.995622250 H5 H 0.615653540 0.957846260 0.571096160 H6 H 0.841318740 0.723379260 0.725892240 H7 H 0.915362350 1.019168060 0.789042420 H8 H 0.715194740 0.898829640 0.519346840 H9 H 1.321889270 0.902012160 1.198920300 H10 H 1.201658530 1.069162760 1.002108750 H11 H 0.813854920 0.836052650 0.479644950 H12 H 0.934030010 0.668900000 0.676432240 H13 H -0.046828740 0.799377490 0.430599790 H14 H -0.167047160 0.966524860 0.233786070 #END data_TH5_00821 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 16.8514 _cell_length_b 19.4212 _cell_length_c 18.2687 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.558641770 0.707170430 0.603894900 C2 C 0.619464740 0.621097720 0.394096400 C3 C 0.619030020 0.649064130 0.719562890 C4 C 0.687459980 0.630139150 0.758216340 C5 C 0.648764280 0.689137760 0.500747120 C6 C 0.762641160 0.645423440 0.729671590 C7 C 0.544283060 0.605815210 0.422639070 C8 C 0.769470960 0.679646670 0.662442670 C9 C 0.571901950 0.784323860 0.592747030 C10 C 0.521391670 0.632465100 0.490716810 C11 C 0.697780600 0.735457010 0.551065680 C12 C 0.701626510 0.698136270 0.624651560 C13 C 0.540100340 0.905058560 0.594359870 C14 C 0.626309420 0.682825590 0.653248650 C15 C 0.518541750 0.836536220 0.607822100 C16 C 0.573447480 0.673826360 0.529342370 C17 C 0.671836430 0.663047950 0.433599400 C18 C 0.668977250 0.867120990 0.550695890 C19 C 0.647218000 0.799636060 0.564148060 C20 C 0.615278930 0.920343020 0.565810450 C21 C 0.586020970 1.045507580 0.566144800 C22 C 0.503664980 1.028763920 0.597417000 C23 C 0.510556070 0.534977770 0.314033380 C24 C 0.592918570 0.551714160 0.282768600 C25 C 0.829192520 0.591812160 0.836523600 C26 C 0.746834350 0.575063960 0.867790380 N1 N 0.683462040 0.596026840 0.825267210 N2 N 0.829098280 0.625633250 0.769971940 N3 N 0.488579910 0.959616810 0.608575290 N4 N 0.634211190 0.989224760 0.553268090 N5 N 0.494110460 0.563873980 0.381472570 N6 N 0.639744510 0.593483110 0.326178610 O1 O 0.455795280 1.073171250 0.611141200 O2 O 0.606767750 1.103864670 0.553828200 O3 O 0.463798600 0.499064590 0.281645800 O4 O 0.614783360 0.529737730 0.224337910 O5 O 0.889498900 0.576333490 0.868172040 O6 O 0.738525120 0.545625440 0.925484760 H1 H 0.500182210 0.695285720 0.626088620 H2 H 0.561112970 0.636991890 0.742143910 H3 H 0.827950610 0.691234220 0.640829110 H4 H 0.463058920 0.620319350 0.512321720 H5 H 0.756238630 0.747339120 0.528866950 H6 H 0.460198470 0.825260110 0.629930040 H7 H 0.729899490 0.674567360 0.411010930 H8 H 0.727026680 0.879508360 0.528601950 H9 H 0.439624240 0.552390390 0.401376900 H10 H 0.693843660 0.604067650 0.304862750 H11 H 0.688290370 1.001062780 0.532665810 H12 H 0.434077500 0.949379070 0.629197460 H13 H 0.629576420 0.584630910 0.846570840 H14 H 0.883794300 0.636318580 0.750054390 #END data_TH5_00822 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 14.6821 _cell_length_b 16.2674 _cell_length_c 10.716 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.460958350 0.166230330 0.039983540 C2 C 0.375672540 0.399474220 0.189590100 C3 C 0.441213490 0.143061360 -0.198811310 C4 C 0.462777930 0.168520840 -0.320184870 C5 C 0.481194440 0.313278230 0.078402230 C6 C 0.520259600 0.236218410 -0.338857520 C7 C 0.318192410 0.331777210 0.208267050 C8 C 0.556234540 0.278528690 -0.236176420 C9 C 0.555449730 0.154264270 0.097058840 C10 C 0.342601230 0.254398540 0.161556440 C11 C 0.567340070 0.291520040 0.005427000 C12 C 0.534597810 0.252990930 -0.116702230 C13 C 0.675237750 0.084801320 0.208110950 C14 C 0.477013720 0.185169950 -0.097995880 C15 C 0.586092170 0.085974010 0.161448940 C16 C 0.423609500 0.245459120 0.097110130 C17 C 0.457625090 0.389866250 0.124184690 C18 C 0.701112030 0.221441240 0.124097690 C19 C 0.613034760 0.222085340 0.078356840 C20 C 0.732717650 0.152500550 0.189446540 C21 C 0.858884140 0.084065350 0.303028580 C22 C 0.795916270 0.009904970 0.323478520 C23 C 0.206741370 0.417454610 0.323776200 C24 C 0.269705420 0.491616730 0.303306140 C25 C 0.508253640 0.222240280 -0.568759110 C26 C 0.445278790 0.148084200 -0.548303700 N1 N 0.428530970 0.128262110 -0.425024500 N2 N 0.539879280 0.259402200 -0.461196700 N3 N 0.709520860 0.017534030 0.273641920 N4 N 0.820866850 0.148679100 0.237490130 N5 N 0.237334980 0.344157870 0.273856360 N6 N 0.348685260 0.475294430 0.237686360 O1 O 0.820649900 -0.050577900 0.379270200 O2 O 0.936081500 0.085360140 0.341763760 O3 O 0.135631700 0.423270780 0.379643770 O4 O 0.251047690 0.559221250 0.342105890 O5 O 0.528375960 0.246039840 -0.671841650 O6 O 0.412926900 0.110106700 -0.634344060 H1 H 0.416261490 0.113591520 0.054505860 H2 H 0.396653220 0.090577770 -0.185379310 H3 H 0.600664060 0.330857770 -0.251654760 H4 H 0.297617660 0.202391410 0.176522970 H5 H 0.612032560 0.344162570 -0.009089510 H6 H 0.542147600 0.033247270 0.176408620 H7 H 0.501637100 0.442668240 0.110243910 H8 H 0.746158410 0.273528490 0.110162200 H9 H 0.195130600 0.295841340 0.288084180 H10 H 0.389495120 0.524751690 0.224930550 H11 H 0.863170320 0.197104470 0.224742970 H12 H 0.668803990 -0.031812090 0.287864380 H13 H 0.386915840 0.079272590 -0.413013070 H14 H 0.581291130 0.308179600 -0.476155110 #END data_TH5_00823 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 17.2653 _cell_length_b 10.4882 _cell_length_c 35.5251 _cell_angle_alpha 90.0 _cell_angle_beta 27.3807 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.264055210 0.192197190 0.207485680 C2 C -0.206538720 0.193129970 0.470761710 C3 C 0.538394870 0.222859120 0.128154400 C4 C 0.642886330 0.177988320 0.111953830 C5 C 0.050913770 0.093096710 0.339626880 C6 C 0.599110390 0.067483400 0.150769950 C7 C -0.162767490 0.303632710 0.431946840 C8 C 0.450795030 0.001736200 0.205828950 C9 C 0.249418160 0.074686460 0.188559580 C10 C -0.011019630 0.308555880 0.346377900 C11 C 0.183036020 -0.012315660 0.279324370 C12 C 0.348384460 0.046685670 0.221468510 C13 C 0.256079420 -0.046026840 0.128130360 C14 C 0.392241330 0.157388890 0.182580950 C15 C 0.274614590 0.070100060 0.139189560 C16 C 0.094766450 0.203800180 0.300741560 C17 C -0.098611970 0.087428830 0.424050280 C18 C 0.186999830 -0.151020830 0.216868060 C19 C 0.205556880 -0.036017950 0.227448160 C20 C 0.212292170 -0.156530010 0.166950560 C21 C 0.217128350 -0.286131350 0.106471640 C22 C 0.265089470 -0.165078910 0.063948120 C23 C -0.426114980 0.411907200 0.565302910 C24 C -0.474058180 0.290858350 0.607823450 C25 C 0.855395420 0.083567000 0.079804340 C26 C 0.903343210 0.204626710 0.037287790 N1 N 0.791555340 0.240358130 0.057645550 N2 N 0.706754830 0.026296680 0.132838420 N3 N 0.280023190 -0.055913150 0.079026920 N4 N 0.195194260 -0.269973430 0.154230170 N5 N -0.273906030 0.406504000 0.480823180 N6 N -0.358703880 0.192441740 0.556013090 O1 O 0.287920480 -0.165990810 0.020499520 O2 O 0.200032010 -0.387896870 0.098438120 O3 O -0.515755540 0.504855900 0.603420170 O4 O -0.603631050 0.282963390 0.681364980 O5 O 0.942083790 0.041976590 0.067465440 O6 O 1.029969880 0.263903050 -0.010466870 H1 H 0.298089630 0.278123320 0.177305130 H2 H 0.573438640 0.308494530 0.097779400 H3 H 0.418061210 -0.083709400 0.235552390 H4 H 0.021680640 0.394559510 0.316935040 H5 H 0.148989480 -0.098237690 0.309510790 H6 H 0.308541560 0.155086470 0.108860090 H7 H -0.133686290 0.002345670 0.454702140 H8 H 0.153131920 -0.237117190 0.246641960 H9 H -0.244004570 0.486961170 0.453661620 H10 H -0.392012400 0.113305800 0.584909770 H11 H 0.163626470 -0.350572440 0.181859510 H12 H 0.311675380 0.023087480 0.050597760 H13 H 0.824815860 0.320305250 0.029156350 H14 H 0.676803360 -0.053362390 0.160402040 #END data_TH5_00824 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.3047 _cell_length_b 26.9803 _cell_length_c 11.1024 _cell_angle_alpha 90.0 _cell_angle_beta 62.8405 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.250044250 1.068853230 0.501381000 C2 C 0.097305470 1.131430620 0.457191740 C3 C 0.354186770 1.057744900 0.282933210 C4 C 0.402751160 1.080072930 0.170865270 C5 C 0.193650040 1.138185090 0.467952530 C6 C 0.402747290 1.131438570 0.151871570 C7 C 0.097307680 1.080065710 0.476190050 C8 C 0.354178230 1.160529550 0.244923390 C9 C 0.250042740 1.098507730 0.618700090 C10 C 0.145889850 1.057737480 0.491130220 C11 C 0.250036240 1.163916500 0.466229420 C12 C 0.306428620 1.138190800 0.355247650 C13 C 0.250028870 1.111967730 0.832891920 C14 C 0.306433140 1.086732460 0.374277120 C15 C 0.250039150 1.079494870 0.734384140 C16 C 0.193653170 1.086727180 0.486981880 C17 C 0.145884610 1.160523550 0.453115860 C18 C 0.250024480 1.182278650 0.696386350 C19 C 0.250036530 1.149966360 0.599675110 C20 C 0.250020610 1.163333170 0.813903750 C21 C 0.250013260 1.179611220 1.033788410 C22 C 0.250020040 1.123342570 1.054591360 C23 C -0.002009820 1.070700730 0.466017350 C24 C -0.002009430 1.126969170 0.445192660 C25 C 0.502020240 1.126975950 -0.058712060 C26 C 0.502021880 1.070706310 -0.037910790 N1 N 0.451993640 1.052575420 0.075768270 N2 N 0.451985920 1.152077370 0.038972890 N3 N 0.250025760 1.094757090 0.951306360 N4 N 0.250007360 1.194259730 0.914525510 N5 N 0.048050560 1.052568220 0.479580510 N6 N 0.048043410 1.152069370 0.442790300 O1 O 0.250017260 1.105613060 1.154429300 O2 O 0.250015930 1.208759350 1.116283580 O3 O -0.043023330 1.044407630 0.470134170 O4 O -0.043018480 1.147554050 0.431943130 O5 O 0.543001880 1.147559290 -0.153976460 O6 O 0.543001680 1.044408630 -0.115852360 H1 H 0.250045550 1.028912790 0.516151760 H2 H 0.354634100 1.017951840 0.296702520 H3 H 0.354618400 1.200260930 0.229281550 H4 H 0.145448750 1.017944100 0.505782710 H5 H 0.250030400 1.203856690 0.451459220 H6 H 0.250045460 1.039794100 0.750069240 H7 H 0.145437420 1.200255220 0.438365470 H8 H 0.250017050 1.222102920 0.682674200 H9 H 0.047413240 1.015431650 0.493234760 H10 H 0.047405890 1.189117290 0.428995360 H11 H 0.250004370 1.231441390 0.902230580 H12 H 0.250026890 1.057753280 0.966442720 H13 H 0.452630100 1.015437280 0.088124870 H14 H 0.452621170 1.189125320 0.023904610 #END data_TH5_00825 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.1969 _cell_length_b 15.5525 _cell_length_c 24.9681 _cell_angle_alpha 90.0 _cell_angle_beta 87.858 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.034621480 0.250149170 0.608763860 C2 C 0.270108810 0.497572430 0.569104500 C3 C -0.076630050 0.155554110 0.530164320 C4 C -0.030446890 0.112579170 0.482169190 C5 C 0.286368470 0.343405270 0.575071590 C6 C 0.152678830 0.114692570 0.461010690 C7 C 0.086987090 0.495460170 0.590264540 C8 C 0.289811160 0.159785180 0.487824250 C9 C 0.174566670 0.211940900 0.646713300 C10 C 0.003439800 0.416665480 0.603873100 C11 C 0.373535670 0.254061690 0.569605580 C12 C 0.243027550 0.202025130 0.535170520 C13 C 0.281023310 0.145154880 0.726872710 C14 C 0.059571580 0.199906430 0.556367810 C15 C 0.135769560 0.177772630 0.697033010 C16 C 0.102914210 0.341288790 0.596268670 C17 C 0.369884620 0.420892680 0.561530990 C18 C 0.502211520 0.182009630 0.654697660 C19 C 0.358025110 0.214060790 0.625517620 C20 C 0.464150350 0.147273420 0.705716270 C21 C 0.582449560 0.078522940 0.787348740 C22 C 0.381842570 0.076205000 0.810525520 C23 C 0.061670470 0.654276160 0.585115260 C24 C 0.262270080 0.656589580 0.561930310 C25 C 0.068447750 0.024798040 0.383529670 C26 C -0.132162710 0.022488720 0.406705850 N1 N -0.162366110 0.066948390 0.454154840 N2 N 0.192371880 0.071043320 0.413167230 N3 N 0.249557410 0.110015820 0.777778380 N4 N 0.604303080 0.114122890 0.736795870 N5 N -0.007046280 0.573292870 0.597118440 N6 N 0.347690090 0.577385370 0.556133090 O1 O 0.343519910 0.046812440 0.854305700 O2 O 0.711248980 0.051047760 0.811816090 O3 O -0.028728360 0.718931980 0.592236260 O4 O 0.338988390 0.723171550 0.549729100 O5 O 0.113615340 -0.011379910 0.342291280 O6 O -0.254135330 -0.015605850 0.384773550 H1 H -0.107771180 0.248507970 0.625216740 H2 H -0.218802460 0.153513840 0.546202690 H3 H 0.431153390 0.161020250 0.471102950 H4 H -0.138393470 0.415740430 0.620224050 H5 H 0.515928110 0.255709830 0.553152810 H6 H -0.005501680 0.175825200 0.713779560 H7 H 0.511570370 0.423238710 0.545125400 H8 H 0.644461640 0.183343480 0.638689570 H9 H -0.139388710 0.572787910 0.612361560 H10 H 0.479820510 0.579929690 0.540811470 H11 H 0.737248860 0.115206160 0.722048560 H12 H 0.118021490 0.108049230 0.793589200 H13 H -0.295210650 0.064854330 0.468938090 H14 H 0.324012720 0.071992500 0.397394780 #END data_TH5_00826 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 24.3782 _cell_length_b 18.2312 _cell_length_c 13.4122 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.212496660 0.489084090 0.982455010 C2 C 0.129150150 0.355259330 1.199240460 C3 C 0.275208800 0.422740520 0.853874260 C4 C 0.279553690 0.370993990 0.777030240 C5 C 0.139876250 0.404720310 1.034119570 C6 C 0.233050890 0.332165850 0.745501780 C7 C 0.175651290 0.394088880 1.230770440 C8 C 0.182155070 0.345041970 0.790786330 C9 C 0.166992720 0.539085040 0.943346780 C10 C 0.204357780 0.438480700 1.163306780 C11 C 0.126432860 0.417223990 0.924106060 C12 C 0.178232770 0.396208210 0.866578640 C13 C 0.122929750 0.652625510 0.899390840 C14 C 0.224819430 0.435107600 0.898162690 C15 C 0.168402660 0.614789910 0.937319280 C16 C 0.186462250 0.443618710 1.065705680 C17 C 0.111303990 0.360780440 1.100213160 C18 C 0.075346820 0.537095650 0.874240070 C19 C 0.120404790 0.500187220 0.911764560 C20 C 0.076425460 0.613798450 0.867868830 C21 C 0.028833080 0.729013860 0.821074580 C22 C 0.079775780 0.771547380 0.855608960 C23 C 0.166764210 0.344935360 1.402456040 C24 C 0.115826240 0.302393180 1.367913480 C25 C 0.287296790 0.264245790 0.619186000 C26 C 0.338239690 0.306776400 0.653729810 N1 N 0.329349850 0.356420610 0.729894640 N2 N 0.239268080 0.281204130 0.668820580 N3 N 0.122214220 0.728885860 0.891702580 N4 N 0.032127570 0.653671990 0.830643300 N5 N 0.191934860 0.386976600 1.329951400 N6 N 0.101853200 0.311763770 1.268876090 O1 O 0.082259620 0.837605330 0.851297150 O2 O -0.011119800 0.759635740 0.787975640 O3 O 0.183392990 0.341602680 1.487117940 O4 O 0.090021260 0.263610450 1.423793530 O5 O 0.289393990 0.219233930 0.553279270 O6 O 0.382780430 0.297192970 0.616609790 H1 H 0.248655310 0.519275920 1.006973170 H2 H 0.311458650 0.452504350 0.877721020 H3 H 0.146409620 0.314688550 0.765823340 H4 H 0.240306410 0.468309120 1.188474320 H5 H 0.090273470 0.387030380 0.899595480 H6 H 0.204199460 0.645369200 0.961518610 H7 H 0.075255740 0.330496440 1.076567450 H8 H 0.039144430 0.507561970 0.849637830 H9 H 0.225442320 0.414691960 1.353813840 H10 H 0.068202880 0.283394490 1.247197760 H11 H -0.001745570 0.626386380 0.807584410 H12 H 0.155503160 0.757677250 0.914181590 H13 H 0.363295690 0.384026770 0.751869930 H14 H 0.206050860 0.252738010 0.645251680 #END data_TH5_00827 loop_ _symmetry_equiv_pos_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 12.1361 _cell_length_b 18.9692 _cell_length_c 12.1836 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.620254080 0.266414250 0.811099980 C2 C 0.482350160 0.466834600 0.718233620 C3 C 0.651668540 0.173995380 0.656333620 C4 C 0.703894990 0.157130440 0.557180270 C5 C 0.632497470 0.384494930 0.731491590 C6 C 0.774080310 0.206114270 0.506838790 C7 C 0.412165650 0.417852680 0.768578090 C8 C 0.792109790 0.272014860 0.555596150 C9 C 0.718031480 0.287035700 0.883381100 C10 C 0.452711700 0.351793510 0.800482920 C11 C 0.750146250 0.357070210 0.717932350 C12 C 0.740230360 0.288229790 0.653458890 C13 C 0.834226100 0.286801090 1.043330820 C14 C 0.669919950 0.239156850 0.703892490 C15 C 0.740540560 0.262423500 0.987850270 C16 C 0.562185690 0.335423690 0.781924660 C17 C 0.593157740 0.449811560 0.699741200 C18 C 0.880977280 0.360447030 0.887122280 C19 C 0.788342010 0.336110160 0.832950690 C20 C 0.904407450 0.335788400 0.992993420 C21 C 1.027467970 0.337833010 1.155502470 C22 C 0.950585140 0.284171410 1.210646470 C23 C 0.254117030 0.500440700 0.757290400 C24 C 0.330999930 0.554096830 0.702130050 C25 C 0.812359560 0.123863660 0.353238000 C26 C 0.735467240 0.070205960 0.408380860 N1 N 0.688336740 0.092221220 0.505776770 N2 N 0.824293630 0.187109630 0.408257060 N3 N 0.860714660 0.263704200 1.148717220 N4 N 0.996664130 0.358602140 1.051207470 N5 N 0.302545620 0.437021980 0.785365310 N6 N 0.438504420 0.531908810 0.687850290 O1 O 0.967988290 0.261699740 1.301714500 O2 O 1.108932880 0.360057590 1.200621600 O3 O 0.158216860 0.513159820 0.774627510 O4 O 0.299150100 0.611514850 0.673499290 O5 O 0.858788780 0.111295660 0.267819510 O6 O 0.717825690 0.012936440 0.368898210 H1 H 0.565678390 0.228327280 0.850245330 H2 H 0.597496590 0.135698140 0.694629990 H3 H 0.846595100 0.309555870 0.515949560 H4 H 0.397688530 0.314254620 0.839390480 H5 H 0.804715440 0.395161070 0.678787170 H6 H 0.686747050 0.224500630 1.027553550 H7 H 0.646797980 0.488110050 0.660712040 H8 H 0.935838950 0.398368180 0.848892560 H9 H 0.250871010 0.402196660 0.821637400 H10 H 0.488194160 0.567824220 0.651403600 H11 H 1.048117320 0.393973110 1.015915700 H12 H 0.810799480 0.228331000 1.186131170 H13 H 0.637865380 0.056308600 0.541149130 H14 H 0.875198550 0.221938700 0.370928630 #END data_TH5_00828 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 21.1615 _cell_length_b 21.1615 _cell_length_c 29.4133 _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 0.184272400 -0.046613890 0.785384250 C2 C 0.079661100 -0.106119830 0.903395320 C3 C 0.195452290 -0.127004050 0.718898210 C4 C 0.165258000 -0.164678590 0.686295800 C5 C 0.086147880 -0.068883770 0.826268650 C6 C 0.099145260 -0.165001220 0.683310980 C7 C 0.145773080 -0.105795260 0.906381060 C8 C 0.063157760 -0.127651240 0.712926300 C9 C 0.156678680 0.018594290 0.775097470 C10 C 0.182166120 -0.086858740 0.868986650 C11 C 0.061916310 -0.047211040 0.779860860 C12 C 0.093340910 -0.090609420 0.745004530 C13 C 0.157418500 0.130229050 0.759695850 C14 C 0.159573210 -0.090285250 0.747994120 C15 C 0.190105710 0.074099260 0.768953580 C16 C 0.152379410 -0.068560030 0.829259300 C17 C 0.049869920 -0.087506940 0.863012320 C18 C 0.057812350 0.073456100 0.762985770 C19 C 0.090446140 0.018271940 0.772108880 C20 C 0.091305820 0.129907830 0.756714140 C21 C 0.088974690 0.244960190 0.740693930 C22 C 0.161398170 0.245312480 0.743961890 C23 C 0.142180460 -0.144149030 0.986025280 C24 C 0.069756490 -0.144510180 0.982753110 C25 C 0.101910320 -0.241714010 0.619583040 C26 C 0.174334150 -0.241364380 0.622855260 N1 N 0.199173040 -0.202567390 0.656154830 N2 N 0.071103800 -0.203193480 0.650373180 N3 N 0.188806010 0.187454440 0.753220030 N4 N 0.060735540 0.186832500 0.747445750 N5 N 0.173403770 -0.124681560 0.947211400 N6 N 0.045336050 -0.125304980 0.941429010 O1 O 0.191906470 0.292973880 0.738768760 O2 O 0.059147350 0.292325620 0.732770280 O3 O 0.169562960 -0.159834200 1.020217410 O4 O 0.036800840 -0.160503600 1.014217080 O5 O 0.074184790 -0.273542770 0.591973160 O6 O 0.206947410 -0.272906800 0.597974660 H1 H 0.235679680 -0.046362650 0.787706380 H2 H 0.246657030 -0.127095160 0.720923830 H3 H 0.012005960 -0.128244770 0.710332080 H4 H 0.233314170 -0.086781140 0.871652770 H5 H 0.010508730 -0.047463470 0.777542300 H6 H 0.241287920 0.074861860 0.771190880 H7 H -0.001338530 -0.087927080 0.861057160 H8 H 0.006637440 0.073721390 0.760607420 H9 H 0.221102250 -0.124690820 0.949878500 H10 H -0.002449050 -0.125787460 0.939782280 H11 H 0.012998800 0.187340050 0.745188260 H12 H 0.236553180 0.188427170 0.755274560 H13 H 0.246952780 -0.202834900 0.657905890 H14 H 0.023399800 -0.203921860 0.647809420 #END data_TH5_00829 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.2861 _cell_length_b 16.6606 _cell_length_c 12.4937 _cell_angle_alpha 90.0 _cell_angle_beta 92.0587 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.189733160 0.222571630 0.905484660 C2 C 0.078396680 0.127976420 0.603186130 C3 C 0.170630970 0.133175510 1.074389320 C4 C 0.193167010 0.060486500 1.126332390 C5 C 0.201482060 0.135562060 0.748797450 C6 C 0.251906650 0.002624200 1.076244090 C7 C 0.019658680 0.185840190 0.653271250 C8 C 0.288168910 0.017389370 0.974159290 C9 C 0.294639820 0.253249260 0.880057160 C10 C 0.052293260 0.218653220 0.751787540 C11 C 0.298442890 0.115484990 0.812784020 C12 C 0.265566990 0.089289910 0.923463190 C13 C 0.431308400 0.347568500 0.872871460 C14 C 0.206722890 0.147257450 0.973642990 C15 C 0.333022020 0.328942760 0.901543910 C16 C 0.142636900 0.193529020 0.798974610 C17 C 0.169834310 0.102863770 0.651561250 C18 C 0.450558590 0.213162910 0.801305410 C19 C 0.353484940 0.195283550 0.829874560 C20 C 0.490045930 0.289708750 0.822776580 C21 C 0.633671800 0.384218420 0.813036670 C22 C 0.569326050 0.447602200 0.867909970 C23 C -0.109954270 0.180742320 0.505509680 C24 C -0.045612770 0.117348500 0.450647300 C25 C 0.240657020 -0.089535350 1.231275470 C26 C 0.176303220 -0.026151930 1.286141560 N1 N 0.158676410 0.043258970 1.227885230 N2 N 0.272461370 -0.068828940 1.130857220 N3 N 0.473632060 0.422928710 0.892694160 N4 N 0.587414010 0.310846480 0.795649040 N5 N -0.070767350 0.209047630 0.602269470 N6 N 0.043020040 0.096963110 0.505243270 O1 O 0.600670050 0.514171470 0.887728740 O2 O 0.718628480 0.397977520 0.787157440 O3 O -0.189111570 0.203911740 0.466357170 O4 O -0.071171120 0.087695560 0.365794260 O5 O 0.261638100 -0.152861890 1.273408860 O6 O 0.143660100 -0.036674740 1.373981380 H1 H 0.144057980 0.267564440 0.944429240 H2 H 0.125100380 0.177568930 1.113867370 H3 H 0.333575140 -0.027802420 0.936088520 H4 H 0.006254860 0.263409090 0.789889800 H5 H 0.344112960 0.070492280 0.773832520 H6 H 0.288181610 0.374167070 0.940289980 H7 H 0.214739330 0.058038090 0.612115960 H8 H 0.496656100 0.168807770 0.762492040 H9 H -0.113996030 0.250785320 0.637471630 H10 H 0.084621970 0.055125220 0.468113720 H11 H 0.630737850 0.269688360 0.759431220 H12 H 0.432118440 0.465338550 0.928814720 H13 H 0.116155660 0.084463240 1.265061050 H14 H 0.314785730 -0.111189720 1.095698870 #END data_TH5_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 12.8474 _cell_length_b 20.7975 _cell_length_c 36.2324 _cell_angle_alpha 90.0 _cell_angle_beta 39.3095 _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 0.250319010 1.122597200 0.333332490 C2 C 0.233619410 0.920428510 0.312653260 C3 C -0.002759640 1.191947200 0.384226330 C4 C -0.171770900 1.203119900 0.434218450 C5 C 0.158482820 1.012386870 0.369824390 C6 C -0.266942710 1.163601020 0.483248040 C7 C 0.328795420 0.959946120 0.263623340 C8 C -0.193203890 1.112867080 0.482336100 C9 C 0.306916160 1.123726350 0.358027500 C10 C 0.338588470 1.026113230 0.267887320 C11 C 0.074183860 1.049458170 0.424071940 C12 C -0.026319440 1.102177110 0.432815070 C13 C 0.472552760 1.154264640 0.364698930 C14 C 0.069024960 1.141768240 0.383697290 C15 C 0.436621110 1.158628740 0.336818060 C16 C 0.253827540 1.051976290 0.320706270 C17 C 0.148135510 0.947034520 0.366000330 C18 C 0.246193350 1.079545470 0.434923430 C19 C 0.211576530 1.084134210 0.407144550 C20 C 0.377389420 1.114742630 0.413725850 C21 C 0.543655410 1.144376460 0.422901130 C22 C 0.647906450 1.187669340 0.369192960 C23 C 0.410729060 0.867004040 0.202394240 C24 C 0.306453890 0.823714310 0.256106630 C25 C -0.519612820 1.224979570 0.537612460 C26 C -0.415357760 1.268267770 0.483900690 N1 N -0.250246420 1.253018050 0.437049580 N2 N -0.434608350 1.176464210 0.532026240 N3 N 0.601871530 1.188415100 0.345114440 N4 N 0.417529410 1.111853000 0.440085670 N5 N 0.411761930 0.931428660 0.211442350 N6 N 0.227405290 0.854876910 0.306418410 O1 O 0.761867430 1.218716290 0.349641690 O2 O 0.570745640 1.139364660 0.448100580 O3 O 0.486138260 0.845879920 0.155701960 O4 O 0.294972080 0.766525830 0.254165520 O5 O -0.665505860 1.233058620 0.581462770 O6 O -0.474394990 1.312407760 0.482999560 H1 H 0.324324790 1.153324590 0.295207540 H2 H 0.069806410 1.222822780 0.346505260 H3 H -0.267986670 1.082557350 0.520522330 H4 H 0.412606670 1.056280820 0.229669900 H5 H 0.000182470 1.018726580 0.462194240 H6 H 0.511051030 1.189363900 0.298896290 H7 H 0.074810350 0.916018940 0.403691120 H8 H 0.173290680 1.049090990 0.472905650 H9 H 0.480994600 0.959356610 0.175657420 H10 H 0.159167170 0.825731970 0.341447500 H11 H 0.349902370 1.083517930 0.475535350 H12 H 0.671698220 1.217154130 0.309751740 H13 H -0.183119960 1.281956660 0.401975240 H14 H -0.504933240 1.148332370 0.567766230 #END data_TH5_00831 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.2665 _cell_length_b 33.3763 _cell_length_c 10.8441 _cell_angle_alpha 90.0 _cell_angle_beta 35.8377 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.536268420 0.896107240 0.544145390 C2 C 0.524025890 0.783318220 0.747833370 C3 C 0.517226360 0.894186330 0.321996040 C4 C 0.415871910 0.883036330 0.309995410 C5 C 0.376336590 0.837239160 0.773294870 C6 C 0.243182470 0.863901530 0.481068950 C7 C 0.696713420 0.802453220 0.576766190 C8 C 0.171669840 0.855895660 0.664318890 C9 C 0.393946800 0.921378390 0.744914340 C10 C 0.708760950 0.839228040 0.503896060 C11 C 0.216669950 0.860693810 0.860754570 C12 C 0.272621270 0.867000420 0.674830150 C13 C 0.275890570 0.978404510 0.964014580 C14 C 0.445621130 0.886170530 0.503448940 C15 C 0.421772830 0.959218440 0.767987380 C16 C 0.549336760 0.856408350 0.601915230 C17 C 0.363196840 0.800937520 0.846220190 C18 C 0.076222980 0.920928060 1.110317140 C19 C 0.220946520 0.902208550 0.916300310 C20 C 0.103205410 0.959268950 1.135092170 C21 C -0.026571050 1.017155630 1.368932540 C22 C 0.162600240 1.038117220 1.181526270 C23 C 0.857025350 0.747772190 0.542544270 C24 C 0.667852990 0.726808430 0.729931950 C25 C 0.204461980 0.859764500 0.289643210 C26 C 0.393643730 0.880723070 0.102232430 N1 N 0.481668190 0.890404730 0.130841860 N2 N 0.147147070 0.853337430 0.462232070 N3 N 0.296528270 1.016535170 0.995790770 N4 N -0.037986730 0.979465970 1.327195870 N5 N 0.853058700 0.783841890 0.483670430 N6 N 0.518537930 0.746776590 0.815061790 O1 O 0.191217880 1.071127970 1.196650830 O2 O -0.155562820 1.032705940 1.540175820 O3 O 0.998615220 0.733551770 0.453743100 O4 O 0.651841370 0.695120240 0.797232060 O5 O 0.113094380 0.849692450 0.285276410 O6 O 0.459899420 0.888108690 -0.058281500 H1 H 0.670548340 0.910985480 0.411125070 H2 H 0.650767190 0.908985470 0.188678540 H3 H 0.037855410 0.841068220 0.795854080 H4 H 0.843121370 0.853791500 0.371349480 H5 H 0.082396380 0.845813310 0.993774810 H6 H 0.554907470 0.974294080 0.636562380 H7 H 0.230195740 0.785877140 0.978535070 H8 H -0.057996120 0.906377290 1.243758590 H9 H 0.978737530 0.797303980 0.359975250 H10 H 0.394810210 0.732601310 0.938424060 H11 H -0.163473050 0.966026500 1.452185720 H12 H 0.420452980 1.030730410 0.873705060 H13 H 0.606189530 0.904196380 0.006009010 H14 H 0.022249420 0.839497640 0.584481890 #END data_TH5_00832 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 21.2043 _cell_length_b 43.3208 _cell_length_c 12.1854 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.679207700 0.289137910 0.479885580 C2 C 0.762415520 0.325611200 0.184845470 C3 C 0.693945520 0.320707080 0.659799750 C4 C 0.684192550 0.348557710 0.715762350 C5 C 0.681979880 0.324662930 0.324003420 C6 C 0.653130490 0.373064390 0.663589350 C7 C 0.793476530 0.301104040 0.237015000 C8 C 0.631790730 0.369746390 0.555398410 C9 C 0.612237580 0.280878480 0.443919400 C10 C 0.768480740 0.288348370 0.333321810 C11 C 0.621721080 0.334492800 0.383326800 C12 C 0.641615380 0.342180240 0.500766290 C13 C 0.520330090 0.249017970 0.420239450 C14 C 0.672732460 0.317629040 0.553034390 C15 C 0.582205970 0.252828810 0.458271470 C16 C 0.713097720 0.300111960 0.376268930 C17 C 0.706324180 0.337389010 0.228924250 C18 C 0.520051770 0.301865800 0.353861160 C19 C 0.581119800 0.305429040 0.391648240 C20 C 0.489269300 0.273523690 0.368059730 C21 C 0.393078310 0.241831160 0.341220760 C22 C 0.427104900 0.214985830 0.398377870 C23 C 0.877834730 0.300929960 0.096001110 C24 C 0.843811280 0.327778840 0.038856130 C25 C 0.663506530 0.406095100 0.828872940 C26 C 0.697538320 0.379249770 0.886023330 N1 N 0.704626910 0.352877280 0.823426160 N2 N 0.644456580 0.400350300 0.722360000 N3 N 0.487909780 0.221234800 0.432607130 N4 N 0.427741290 0.268705780 0.331523340 N5 N 0.849141100 0.290117130 0.190288420 N6 N 0.788968980 0.337588920 0.089223720 O1 O 0.402172340 0.190233400 0.412128410 O2 O 0.339794330 0.239445500 0.307370880 O3 O 0.926223810 0.290154280 0.060543510 O4 O 0.863858440 0.339374240 -0.044202680 O5 O 0.654242410 0.430436910 0.874331260 O6 O 0.716633090 0.381226810 0.979091950 H1 H 0.703361250 0.270081940 0.520451120 H2 H 0.718041900 0.301878230 0.700937560 H3 H 0.607799510 0.388859780 0.515760280 H4 H 0.792897100 0.269382230 0.373067650 H5 H 0.597570880 0.353548660 0.342754560 H6 H 0.605827490 0.233711890 0.498555520 H7 H 0.682648520 0.356363900 0.187894750 H8 H 0.495584780 0.320689060 0.313358000 H9 H 0.872101870 0.272425120 0.227038100 H10 H 0.767071330 0.355293500 0.050631860 H11 H 0.404701010 0.286191300 0.293690690 H12 H 0.509732590 0.203326360 0.470123820 H13 H 0.727142450 0.335386750 0.862175100 H14 H 0.622103960 0.418252810 0.685763120 #END data_TH5_00833 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 14.5438 _cell_length_b 17.9709 _cell_length_c 20.4201 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.354567670 0.228516350 0.959356280 C2 C 0.459472850 0.425848720 0.866036870 C3 C 0.435023070 0.102856640 0.932286850 C4 C 0.516118290 0.060764360 0.932985010 C5 C 0.466518810 0.329114920 0.947299770 C6 C 0.597465910 0.091592370 0.957880460 C7 C 0.378124220 0.395023090 0.841142690 C8 C 0.597804000 0.164545450 0.982101840 C9 C 0.346297120 0.251755330 1.031125530 C10 C 0.340922750 0.330801760 0.869644950 C11 C 0.505118940 0.285571200 1.005430270 C12 C 0.517461680 0.205700050 0.981225950 C13 C 0.273247800 0.269144630 1.135698400 C14 C 0.435966590 0.174815770 0.956286710 C15 C 0.269404410 0.244958960 1.070519680 C16 C 0.385024340 0.298232380 0.922359710 C17 C 0.503707740 0.392487770 0.919461320 C18 C 0.432178800 0.306654180 1.120334920 C19 C 0.427790640 0.282641740 1.056065720 C20 C 0.354592660 0.299977360 1.160592930 C21 C 0.283106650 0.319336590 1.269549900 C22 C 0.193995800 0.285563110 1.242278310 C23 C 0.367042930 0.493301730 0.756222160 C24 C 0.456163010 0.527066600 0.783489270 C25 C 0.683898060 -0.024518920 0.935008410 C26 C 0.594786410 -0.058287680 0.907731570 N1 N 0.518945020 -0.012002660 0.909388270 N2 N 0.676526920 0.047715380 0.957612920 N3 N 0.197746720 0.263573340 1.177486260 N4 N 0.355323110 0.323303660 1.225709880 N5 N 0.336442660 0.430050610 0.787941820 N6 N 0.494021200 0.489767770 0.836168710 O1 O 0.125753920 0.278883920 1.275417710 O2 O 0.289108690 0.340782050 1.325412440 O3 O 0.326940310 0.520429830 0.710294780 O4 O 0.490314910 0.582319610 0.760273940 O5 O 0.755111100 -0.058996080 0.936419150 O6 O 0.591759380 -0.120896210 0.886410760 H1 H 0.291313270 0.204547240 0.939997810 H2 H 0.372419320 0.078466600 0.912909740 H3 H 0.661145060 0.187884440 1.001264830 H4 H 0.277919310 0.307383580 0.849998310 H5 H 0.568372650 0.309544950 1.024785430 H6 H 0.206097820 0.221170950 1.051729880 H7 H 0.566646440 0.416798240 0.938359680 H8 H 0.494811760 0.330603100 1.140086890 H9 H 0.277649450 0.408432470 0.769429180 H10 H 0.552721490 0.512666400 0.853607300 H11 H 0.413581630 0.345680780 1.244381110 H12 H 0.138518110 0.241428230 1.160200550 H13 H 0.460735480 -0.035016740 0.891246690 H14 H 0.735802690 0.069221120 0.975433760 #END data_TH5_00834 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.7171 _cell_length_b 11.9421 _cell_length_c 20.3663 _cell_angle_alpha 90.0 _cell_angle_beta 91.2565 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.119364260 0.975871600 0.822074820 C2 C 0.110082080 0.617740370 0.799558880 C3 C 0.189442950 1.054304860 0.919228510 C4 C 0.250553900 1.062077700 0.949753100 C5 C 0.163712030 0.795255710 0.788910990 C6 C 0.303634720 1.008317280 0.922131340 C7 C 0.057000520 0.671499720 0.827178250 C8 C 0.295659690 0.946725150 0.863957400 C9 C 0.133149490 1.016706850 0.752643330 C10 C 0.057449430 0.787941980 0.835648310 C11 C 0.217601370 0.876374920 0.770954600 C12 C 0.235176600 0.939482590 0.834154630 C13 C 0.118248120 1.125384350 0.654028740 C14 C 0.182000100 0.993342090 0.861825610 C15 C 0.099219400 1.097469690 0.717567300 C16 C 0.110535260 0.849112200 0.816581750 C17 C 0.163669830 0.680364630 0.780378080 C18 C 0.205430630 0.989886190 0.662291870 C19 C 0.186324830 0.962846550 0.724970290 C20 C 0.171325810 1.071619130 0.626404870 C21 C 0.158454820 1.181132750 0.523466880 C22 C 0.100309050 1.240027350 0.553726750 C23 C -0.000770870 0.491038330 0.839433110 C24 C 0.057381170 0.432144940 0.809182330 C25 C 0.376778870 1.076624510 1.011483200 C26 C 0.318629750 1.135509530 1.041744530 N1 N 0.260705260 1.122424860 1.007666770 N2 N 0.363529900 1.018282320 0.954160690 N3 N 0.085734300 1.206165130 0.616567360 N4 N 0.188552360 1.102010510 0.563054910 N5 N 0.004733550 0.605905700 0.845551370 N6 N 0.107557020 0.501767780 0.792043670 O1 O 0.069725840 1.310836830 0.524369360 O2 O 0.176320220 1.202890750 0.468904570 O3 O -0.047806560 0.439998540 0.856542740 O4 O 0.058797020 0.332038320 0.801096680 O5 O 0.430154510 1.081332930 1.036326290 O6 O 0.323557880 1.189267740 1.091803120 H1 H 0.078089050 1.017672030 0.843551980 H2 H 0.148668540 1.096240670 0.941014320 H3 H 0.337065230 0.905423960 0.842981260 H4 H 0.016112380 0.828739240 0.857079870 H5 H 0.258873970 0.834566660 0.749477440 H6 H 0.058062570 1.139590420 0.738497340 H7 H 0.204512790 0.637930960 0.759043760 H8 H 0.246449210 0.948765110 0.640453840 H9 H -0.033954330 0.643553000 0.865563860 H10 H 0.145535780 0.461771930 0.772170880 H11 H 0.226784410 1.063909540 0.542454380 H12 H 0.047303060 1.245705310 0.635860200 H13 H 0.222826160 1.161688650 1.028201680 H14 H 0.402315350 0.979913400 0.934799090 #END data_TH5_00835 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 32.4722 _cell_length_b 57.497 _cell_length_c 9.2291 _cell_angle_alpha 161.7833 _cell_angle_beta 28.3091 _cell_angle_gamma 163.2455 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.198557860 0.477923740 0.128580520 C2 C 0.172145150 0.227164570 -1.162302480 C3 C 0.448689500 0.700602250 0.555787540 C4 C 0.552272680 0.768032480 0.519639800 C5 C 0.166829720 0.324139890 -0.743546070 C6 C 0.527830910 0.700018180 0.080166400 C7 C 0.196581310 0.295174100 -0.722839420 C8 C 0.399783240 0.564503060 -0.323622060 C9 C 0.050622310 0.388035270 -0.026061590 C10 C 0.206147990 0.378148000 -0.291514210 C11 C 0.153322550 0.352047350 -0.684764360 C12 C 0.298127500 0.498716650 -0.284788860 C13 C -0.184418480 0.283710120 0.027975680 C14 C 0.322611900 0.566853880 0.155482150 C15 C -0.053677340 0.370328330 0.220495310 C16 C 0.191313720 0.392274920 -0.303285540 C17 C 0.157245660 0.242052340 -1.170923070 C18 C -0.102596140 0.234218610 -0.658927440 C19 C 0.026132740 0.319893890 -0.466339600 C20 C -0.208866390 0.215688870 -0.411513090 C21 C -0.452273000 0.104982390 -0.376352560 C22 C -0.425493940 0.179493290 0.105079420 C23 C 0.203170440 0.198374210 -1.133942070 C24 C 0.176415130 0.123880460 -1.615354410 C25 C 0.763440130 0.904206580 0.434919190 C26 C 0.790221160 0.978713680 0.916333150 N1 N 0.681162920 0.902789250 0.911930390 N2 N 0.633818180 0.771037210 0.060610180 N3 N -0.293119090 0.262277130 0.261739570 N4 N -0.340480890 0.130506020 -0.589626810 N5 N 0.210738670 0.277429380 -0.731223750 N6 N 0.163389280 0.145677140 -1.582530550 O1 O -0.514368700 0.166153980 0.328789600 O2 O -0.563443900 0.029585170 -0.553680690 O3 O 0.216536030 0.188082940 -1.111826720 O4 O 0.167508780 0.051538950 -1.994303160 O5 O 0.850074060 0.958822470 0.389476790 O6 O 0.899175380 1.095404470 1.271959110 H1 H 0.217560980 0.530807030 0.470295580 H2 H 0.468664660 0.754178640 0.897669130 H3 H 0.381922690 0.512780160 -0.662144110 H4 H 0.225093950 0.430351410 0.046752140 H5 H 0.134318470 0.299158950 -1.026498950 H6 H -0.035833920 0.422504280 0.560958750 H7 H 0.138346860 0.188953480 -1.513053940 H8 H -0.122604250 0.181081290 -0.998893800 H9 H 0.228413040 0.325894960 -0.416649450 H10 H 0.145782840 0.095926650 -1.902650570 H11 H -0.359690100 0.080699050 -0.906623360 H12 H -0.277027500 0.310699250 0.579450680 H13 H 0.700347420 0.953238720 1.231680560 H14 H 0.617695000 0.723257520 -0.254333330 #END data_TH5_00836 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 37.3375 _cell_length_b 7.4403 _cell_length_c 21.961 _cell_angle_alpha 90.0 _cell_angle_beta 68.5717 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.105778770 0.960093600 0.933244710 C2 C 0.043083890 0.486598200 1.025594400 C3 C 0.170525780 1.024660340 0.948410480 C4 C 0.207754440 0.965760500 0.939477930 C5 C 0.094451850 0.635709780 0.940434890 C6 C 0.220886500 0.799583240 0.909574080 C7 C 0.029950870 0.652773570 1.055497170 C8 C 0.196803250 0.692129980 0.888573390 C9 C 0.105817550 0.948729590 0.863721440 C10 C 0.049273320 0.811214090 1.027539240 C11 C 0.130082000 0.652545290 0.877901610 C12 C 0.160101030 0.751284210 0.897582840 C13 C 0.096365060 1.049651090 0.766613850 C14 C 0.146945530 0.917763520 0.927539550 C15 C 0.094565410 1.081861860 0.830532660 C16 C 0.081295730 0.802185350 0.970392460 C17 C 0.075553120 0.478682060 0.967700360 C18 C 0.120838760 0.749331720 0.770696130 C19 C 0.118971970 0.782249580 0.833764000 C20 C 0.109494450 0.883470680 0.736711320 C21 C 0.100369930 0.979726650 0.635214300 C22 C 0.085985940 1.161767850 0.667972130 C23 C -0.023618240 0.506852700 1.144670040 C24 C -0.009229260 0.324809860 1.111915580 C25 C 0.284177490 0.841256090 0.920498300 C26 C 0.269790680 1.023290490 0.953261590 N1 N 0.232683140 1.068232860 0.959613960 N2 N 0.258121640 0.746324010 0.901687280 N3 N 0.085374260 1.179193300 0.730991640 N4 N 0.110806470 0.857273980 0.673066940 N5 N -0.002459610 0.654323840 1.113034770 N6 N 0.022978690 0.332421770 1.055106110 O1 O 0.075966200 1.280616030 0.640297300 O2 O 0.102340050 0.946926480 0.580244850 O3 O -0.051475490 0.519159520 1.194541140 O4 O -0.025095710 0.185450100 1.134502190 O5 O 0.316041640 0.785885420 0.911967050 O6 O 0.289667230 1.119571230 0.972032720 H1 H 0.095566660 1.089306590 0.956497710 H2 H 0.160640470 1.153523250 0.971612380 H3 H 0.207248710 0.563711460 0.865481000 H4 H 0.038871060 0.939164310 1.051080840 H5 H 0.140291630 0.523325770 0.854652140 H6 H 0.084358230 1.210969150 0.853233600 H7 H 0.085481840 0.349356240 0.944942990 H8 H 0.130958230 0.621153850 0.747101850 H9 H -0.012284280 0.773338300 1.135190320 H10 H 0.032123730 0.211433200 1.034076160 H11 H 0.120226680 0.737942630 0.650828540 H12 H 0.075827620 1.299862730 0.751943670 H13 H 0.223601010 1.188541260 0.981296790 H14 H 0.268007650 0.626638920 0.880174300 #END data_TH5_00837 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 18.1265 _cell_length_b 11.0177 _cell_length_c 13.355 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.287105750 0.499385220 0.322851960 C2 C 0.359368270 0.300063880 0.063505070 C3 C 0.272953970 0.733458240 0.304907390 C4 C 0.238550550 0.830733950 0.256041680 C5 C 0.267054210 0.405816630 0.159057710 C6 C 0.186620700 0.808523610 0.180449910 C7 C 0.411297420 0.322269630 0.139097160 C8 C 0.169041750 0.689014750 0.153642780 C9 C 0.220830050 0.426017780 0.359534630 C10 C 0.390766690 0.386721860 0.225148390 C11 C 0.190998880 0.458278960 0.182952340 C12 C 0.203259220 0.593540440 0.202251930 C13 C 0.145224830 0.316742330 0.476941480 C14 C 0.255281840 0.615790950 0.277981750 C15 C 0.209315250 0.382952220 0.455540840 C16 C 0.319077570 0.428065260 0.234785490 C17 C 0.286851370 0.342283630 0.073882500 C18 C 0.105405790 0.338496300 0.304278660 C19 C 0.168807270 0.403762970 0.283805590 C20 C 0.093297350 0.294524270 0.401348980 C21 C 0.012931970 0.180859720 0.518832390 C22 C 0.069817580 0.205194920 0.601639840 C23 C 0.508879620 0.214276980 0.044150830 C24 C 0.451994290 0.189960740 -0.038662750 C25 C 0.166960660 1.029043250 0.154276040 C26 C 0.223852230 1.053373710 0.237078490 N1 N 0.254359080 0.951044410 0.280271630 N2 N 0.153764960 0.908020810 0.133838940 N3 N 0.130926460 0.271295080 0.572422940 N4 N 0.030336510 0.228251450 0.425987720 N5 N 0.482803430 0.278596420 0.125628210 N6 N 0.382208250 0.235571540 -0.020799670 O1 O 0.061353560 0.168830380 0.686133770 O2 O -0.042929820 0.124240210 0.534342920 O3 O 0.571842990 0.179364000 0.037959200 O4 O 0.467567040 0.134802520 -0.113853950 O5 O 0.136182410 1.110401530 0.110445690 O6 O 0.240478080 1.155002710 0.262226880 H1 H 0.327485850 0.516652450 0.381629360 H2 H 0.313074590 0.751640740 0.363324930 H3 H 0.128766820 0.672812160 0.095024580 H4 H 0.431391510 0.403427940 0.283223080 H5 H 0.150622770 0.441006190 0.124171020 H6 H 0.249165020 0.399648460 0.514598590 H7 H 0.247076690 0.324601550 0.014926950 H8 H 0.064861000 0.320792630 0.246301990 H9 H 0.520913000 0.293927340 0.179585400 H10 H 0.345318900 0.218840060 -0.076021050 H11 H -0.007664760 0.211487800 0.372179780 H12 H 0.167926950 0.286607540 0.627787560 H13 H 0.291756920 0.968508230 0.334703230 H14 H 0.116156050 0.893408580 0.079104190 #END data_TH5_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 12.0677 _cell_length_b 16.9243 _cell_length_c 36.3095 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.286599290 0.901343700 0.434819380 C2 C 0.384592050 0.673787950 0.476628420 C3 C 0.440820930 1.007337560 0.426440850 C4 C 0.540630110 1.028778380 0.409440670 C5 C 0.369629200 0.770296020 0.428249270 C6 C 0.592670170 0.976518480 0.384986100 C7 C 0.332549010 0.726045720 0.501082670 C8 C 0.544957380 0.902762380 0.377507050 C9 C 0.214266100 0.880409110 0.401665000 C10 C 0.298933540 0.800890360 0.488940170 C11 C 0.382910530 0.804624500 0.389561200 C12 C 0.446437110 0.882072830 0.394406340 C13 C 0.052997430 0.882479470 0.362740560 C14 C 0.394301840 0.934427870 0.418904530 C15 C 0.108293650 0.907569800 0.394596170 C16 C 0.317494490 0.822649130 0.452747880 C17 C 0.403074260 0.696316970 0.440004810 C18 C 0.212420600 0.802989830 0.345663780 C19 C 0.266398180 0.828052330 0.377166740 C20 C 0.105033450 0.830215480 0.338287250 C21 C -0.058755690 0.829910740 0.297018790 C22 C -0.115760450 0.887161460 0.323807050 C23 C 0.345514510 0.629005660 0.552093620 C24 C 0.402535630 0.571761230 0.525305470 C25 C 0.745954980 1.071317640 0.374095060 C26 C 0.688951470 1.128563740 0.400886390 N1 N 0.591040730 1.101524510 0.416075180 N2 N 0.691850850 1.000289860 0.368703870 N3 N -0.053860010 0.908051770 0.354309410 N4 N 0.046940250 0.806806110 0.306940380 N5 N 0.315838360 0.701165950 0.537264800 N6 N 0.416643700 0.599933080 0.489892910 O1 O -0.208165590 0.911910820 0.318407770 O2 O -0.103661870 0.806975260 0.269298870 O3 O 0.328128510 0.611748890 0.583832450 O4 O 0.432667790 0.506816520 0.534727430 O5 O 0.831984900 1.087635390 0.358927560 O6 O 0.727495460 1.192572080 0.408042680 H1 H 0.246133170 0.941977800 0.453835040 H2 H 0.401207870 1.048227740 0.445326890 H3 H 0.585917090 0.862742020 0.358533700 H4 H 0.258718970 0.840899950 0.508093650 H5 H 0.423376530 0.763985850 0.370547610 H6 H 0.067269360 0.948037630 0.413346670 H7 H 0.443426140 0.655417110 0.421296870 H8 H 0.251959180 0.762540530 0.326555470 H9 H 0.278350940 0.738262950 0.555243640 H10 H 0.454328280 0.561558480 0.472553580 H11 H 0.083449850 0.769081590 0.289022970 H12 H -0.092509290 0.945802680 0.371711570 H13 H 0.554439350 1.139883810 0.433676300 H14 H 0.730403360 0.963176650 0.350982830 #END data_TH5_00839 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.2563 _cell_length_b 26.8315 _cell_length_c 18.8407 _cell_angle_alpha 90.0 _cell_angle_beta 28.2621 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.218987490 1.140276710 0.313815780 C2 C -0.124066180 1.108516100 0.771345960 C3 C 0.373192810 1.097415390 0.207753980 C4 C 0.421514830 1.052844640 0.174396830 C5 C 0.052692240 1.087242310 0.509782390 C6 C 0.377473800 1.006949110 0.204432870 C7 C -0.080027790 1.154412040 0.741310890 C8 C 0.285062880 1.005576380 0.267861550 C9 C 0.222070580 1.133446190 0.229650940 C10 C 0.031163950 1.166678370 0.594374850 C11 C 0.137478520 1.055337270 0.369405940 C12 C 0.237880570 1.049742730 0.300438570 C13 C 0.259210020 1.155020640 0.064141250 C14 C 0.282002630 1.095721200 0.270345390 C15 C 0.262508040 1.167091850 0.132575820 C16 C 0.096811330 1.133220660 0.479693170 C17 C -0.056961910 1.074836880 0.654477650 C18 C 0.174370040 1.075256510 0.192689800 C19 C 0.177946160 1.087468470 0.259745050 C20 C 0.215162200 1.109126910 0.094184450 C21 C 0.251394620 1.129214680 -0.075024060 C22 C 0.299643410 1.179490040 -0.107930890 C23 C -0.260174200 1.178493490 1.009516220 C24 C -0.308414270 1.128213660 1.042421180 C25 C 0.519197980 0.960604980 0.106978630 C26 C 0.567437580 1.010881840 0.074086470 N1 N 0.513491530 1.052449670 0.111269090 N2 N 0.428177430 0.963543770 0.169455080 N3 N 0.298858250 1.187576640 -0.034569330 N4 N 0.213526930 1.098674290 0.023633620 N5 N -0.149784890 1.186772600 0.860981970 N6 N -0.235096140 1.097868060 0.919162100 O1 O 0.335566340 1.209632400 -0.192095460 O2 O 0.247139390 1.117468630 -0.131793920 O3 O -0.315335900 1.208479750 1.107143610 O4 O -0.403761500 1.116307810 1.167464690 O5 O 0.558470930 0.921429540 0.079887750 O6 O 0.646893610 1.013593940 0.019606090 H1 H 0.253229750 1.175964330 0.290463700 H2 H 0.407929750 1.132746200 0.184056710 H3 H 0.251612090 0.969851030 0.290673230 H4 H 0.064441230 1.202304100 0.572330330 H5 H 0.103228110 1.019650760 0.392769520 H6 H 0.296777040 1.202718200 0.108557030 H7 H -0.091869030 1.039407010 0.678932890 H8 H 0.140441670 1.039829490 0.215186560 H9 H -0.119154470 1.220057180 0.841022360 H10 H -0.268065600 1.064864630 0.942581580 H11 H 0.181970010 1.065675150 0.044225730 H12 H 0.330905290 1.220862880 -0.057352840 H13 H 0.546209320 1.085308290 0.088964140 H14 H 0.397297650 0.930116940 0.190513090 #END data_TH5_00840 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 17.3901 _cell_length_b 14.7973 _cell_length_c 12.1074 _cell_angle_alpha 90.0 _cell_angle_beta 25.5804 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.876014700 0.089834220 0.109604030 C2 C 0.754846680 0.171784500 0.599392620 C3 C 0.809849960 0.204748310 0.037829140 C4 C 0.842423030 0.290223370 -0.049904010 C5 C 0.937892190 0.173662660 0.199217680 C6 C 0.960903360 0.349736810 -0.151285380 C7 C 0.636369850 0.112269090 0.700772290 C8 C 1.046929970 0.323838570 -0.165032200 C9 C 1.064401460 0.051510130 -0.124631620 C10 C 0.669307830 0.083400920 0.549784370 C11 C 1.095287320 0.199976560 -0.078021530 C12 C 1.014008990 0.239354500 -0.078002180 C13 C 1.300416110 -0.057070130 -0.451330580 C14 C 0.895317240 0.179732780 0.023557630 C15 C 1.122161690 -0.032078840 -0.235902260 C16 C 0.819199210 0.114041400 0.300782000 C17 C 0.906392700 0.202495170 0.346913030 C18 C 1.359240820 0.087003690 -0.438754530 C19 C 1.183095500 0.111129530 -0.226191920 C20 C 1.418894060 0.002439930 -0.552702280 C21 C 1.667718730 -0.106690960 -0.894213300 C22 C 1.537929640 -0.171883000 -0.783159340 C23 C 0.442164930 0.107531770 1.117993590 C24 C 0.571944720 0.172736050 1.006942390 C25 C 0.911884790 0.466423820 -0.231681370 C26 C 0.782083210 0.401231720 -0.120602940 N1 N 0.759794210 0.318803670 -0.039885520 N2 N 0.989303800 0.434090210 -0.236270800 N3 N 1.365511340 -0.140495540 -0.570813010 N4 N 1.595019180 -0.025216760 -0.767179030 N5 N 0.487323590 0.083450030 0.952827680 N6 N 0.716836830 0.198732870 0.756435110 O1 O 1.584274510 -0.245275930 -0.875912970 O2 O 1.822198330 -0.125765320 -1.079512890 O3 O 0.310260660 0.079578110 1.334520800 O4 O 0.548152400 0.199114640 1.130958960 O5 O 0.943342040 0.540599420 -0.309084760 O6 O 0.705383920 0.421096880 -0.105438500 H1 H 0.783886710 0.043557200 0.188439350 H2 H 0.717894140 0.159185820 0.115963680 H3 H 1.138399200 0.370417840 -0.243845300 H4 H 0.576747260 0.037323320 0.630109870 H5 H 1.187407860 0.246252940 -0.156839620 H6 H 1.031532690 -0.078646330 -0.158932890 H7 H 0.997268300 0.248555220 0.270273950 H8 H 1.452040870 0.132570540 -0.518728140 H9 H 0.400561000 0.040456460 1.028681090 H10 H 0.801180870 0.241701310 0.685872690 H11 H 1.682142200 0.017039080 -0.842555820 H12 H 1.281514710 -0.184192470 -0.499762030 H13 H 0.673863870 0.276564500 0.032874730 H14 H 1.074505510 0.477800790 -0.309959830 #END data_TH5_00841 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.3411 _cell_length_b 16.0528 _cell_length_c 17.1777 _cell_angle_alpha 90.0 _cell_angle_beta 115.6513 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.812335270 0.687672280 0.990982770 C2 C 0.832041040 0.620830690 0.754729000 C3 C 1.010482090 0.734171900 1.120445510 C4 C 1.106567110 0.790551180 1.152752960 C5 C 0.825777310 0.721302590 0.856591240 C6 C 1.113399870 0.855342340 1.100344130 C7 C 0.825204070 0.556039680 0.807135220 C8 C 1.024156980 0.863820370 1.015572450 C9 C 0.703982030 0.746134470 0.960415880 C10 C 0.818623860 0.574240570 0.884754350 C11 C 0.824980370 0.807581680 0.893987860 C12 C 0.929637980 0.807899940 0.984200140 C13 C 0.513915390 0.799074180 0.946136790 C14 C 0.922791610 0.742992680 1.036704310 C15 C 0.606339320 0.739981510 0.979545860 C16 C 0.818930920 0.656394570 0.909093390 C17 C 0.832302610 0.703893270 0.779883600 C18 C 0.620003580 0.869625120 0.874666760 C19 C 0.710824320 0.811041290 0.907909530 C20 C 0.520743110 0.863861910 0.893723190 C21 C 0.325156070 0.921467920 0.876560110 C22 C 0.317674520 0.850493980 0.933974410 C23 C 0.831313590 0.449442640 0.704580350 C24 C 0.838814540 0.520419440 0.647174410 C25 C 1.303170810 0.907381750 1.217503370 C26 C 1.295690680 0.836401440 1.274912880 N1 N 1.197327530 0.784471730 1.236662840 N2 N 1.210565280 0.909980150 1.135139820 N3 N 0.413538940 0.795752590 0.963420430 N4 N 0.426763350 0.921254350 0.861884610 N5 N 0.825207010 0.474342230 0.779587580 N6 N 0.838440400 0.599850970 0.678066020 O1 O 0.233658550 0.843437620 0.951833270 O2 O 0.247383780 0.973548660 0.846599440 O3 O 0.830831290 0.377138300 0.685109240 O4 O 0.844596480 0.507247850 0.579882360 O5 O 1.384529210 0.957146680 1.242989770 O6 O 1.370823660 0.827024890 1.348226380 H1 H 0.807020660 0.637291230 1.031732440 H2 H 1.006036610 0.684236950 1.161550730 H3 H 1.030294350 0.914193400 0.975536860 H4 H 0.813364350 0.523622290 0.924854620 H5 H 0.830294310 0.857958260 0.853233310 H6 H 0.600178840 0.690072080 1.020054240 H7 H 0.837618620 0.753586140 0.738843590 H8 H 0.624413360 0.920020610 0.834026230 H9 H 0.820305710 0.426889960 0.816755790 H10 H 0.843422960 0.645975040 0.639549220 H11 H 0.430436600 0.968392710 0.823944070 H12 H 0.407344360 0.749314040 1.001170380 H13 H 1.193621220 0.737991320 1.275274060 H14 H 1.216721190 0.957081260 1.098063210 #END data_TH5_00842 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.0983 _cell_length_b 32.7598 _cell_length_c 10.9425 _cell_angle_alpha 90.0 _cell_angle_beta 141.84 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.065846930 0.105062500 0.474324350 C2 C 0.084923900 0.218971790 0.295131840 C3 C 0.050452550 0.108434090 0.698351570 C4 C -0.042481530 0.121714690 0.721419870 C5 C -0.071231350 0.166787760 0.271345770 C6 C -0.202627450 0.143564550 0.569376210 C7 C 0.245067870 0.197121720 0.447169260 C8 C -0.270003600 0.152157710 0.394108330 C9 C -0.078598710 0.081063000 0.280812120 C10 C 0.246562430 0.159862480 0.511350340 C11 C -0.230536960 0.145500750 0.192934100 C12 C -0.177424970 0.138937740 0.372572490 C13 C -0.209367570 0.024242720 0.060326600 C14 C -0.016991430 0.117047680 0.524889440 C15 C -0.063347620 0.041967330 0.247536290 C16 C 0.089202700 0.144898600 0.423661300 C17 C -0.073901000 0.203586080 0.207106440 C18 C -0.383797580 0.085690500 -0.056714500 C19 C -0.239032760 0.102952770 0.128490390 C20 C -0.369509220 0.046093280 -0.091721330 C21 C -0.511802510 -0.011454050 -0.326098830 C22 C -0.336372010 -0.035389810 -0.159538780 C23 C 0.413518100 0.249885210 0.478773190 C24 C 0.238087390 0.273823310 0.312232280 C25 C -0.236368640 0.149408440 0.764864100 C26 C -0.060927300 0.125475570 0.931428370 N1 N 0.019609780 0.113856440 0.893220950 N2 N -0.290612730 0.156183190 0.598694150 N3 N -0.201112720 -0.015056120 0.018916560 N4 N -0.511329010 0.027272380 -0.275625280 N5 N 0.399869940 0.213574080 0.530500570 N6 N 0.089647190 0.255898800 0.235972160 O1 O -0.318893750 -0.069552890 -0.183943760 O2 O -0.640486280 -0.025678660 -0.489255140 O3 O 0.552990620 0.262128320 0.558184260 O4 O 0.231407680 0.306012220 0.252910250 O5 O -0.320201660 0.161370590 0.779217160 O6 O 0.001416010 0.117501970 1.084560520 H1 H 0.190373410 0.088073070 0.592547570 H2 H 0.174302710 0.091540260 0.816952030 H3 H -0.394088300 0.169093950 0.277318350 H4 H 0.371251970 0.143189270 0.629158150 H5 H -0.355056740 0.162492360 0.074710880 H6 H 0.060018400 0.024790920 0.364223790 H7 H -0.197153130 0.220740230 0.089515030 H8 H -0.508365150 0.102343900 -0.175431340 H9 H 0.516546470 0.198139870 0.640442650 H10 H -0.024966160 0.272023270 0.126341030 H11 H -0.627841650 0.042673820 -0.386882370 H12 H -0.086330320 -0.031210670 0.127250900 H13 H 0.135102250 0.098114200 1.004332020 H14 H -0.406423880 0.171993750 0.490206690 #END data_TH5_00843 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 21.896 _cell_length_b 10.7393 _cell_length_c 24.973 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.943015930 0.948631300 0.675479640 C2 C 0.961645730 0.549874190 0.668562080 C3 C 0.940787860 1.069087690 0.585062850 C4 C 0.911975450 1.087921120 0.535620470 C5 C 0.903216620 0.738668200 0.660704130 C6 C 0.860107080 1.018215770 0.522048860 C7 C 1.013513380 0.619577500 0.682135480 C8 C 0.836998100 0.929601680 0.557904630 C9 C 0.890141990 0.967200840 0.714643350 C10 C 1.010037630 0.749695390 0.684972010 C11 C 0.847022600 0.819624880 0.650362650 C12 C 0.865717270 0.911604320 0.606617110 C13 C 0.837383810 1.049384830 0.791384320 C14 C 0.917678670 0.981437470 0.620213700 C15 C 0.889923390 1.042803010 0.759474290 C16 C 0.955178290 0.808498000 0.674300790 C17 C 0.906245440 0.610212230 0.657811550 C18 C 0.786135530 0.903311360 0.732321270 C19 C 0.838180330 0.897366060 0.701048560 C20 C 0.785516890 0.979673510 0.777815250 C21 C 0.728705920 1.061134220 0.856278310 C22 C 0.785524660 1.137496510 0.871143710 C23 C 1.076165430 0.428231790 0.690882270 C24 C 1.019347110 0.351874070 0.676008110 C25 C 0.851811840 1.124688150 0.434210040 C26 C 0.908634600 1.201040610 0.449075550 N1 N 0.933391400 1.175046750 0.498733880 N2 N 0.832916040 1.040016960 0.472443130 N3 N 0.834737930 1.124099780 0.836983490 N4 N 0.734264690 0.989054570 0.810699190 N5 N 1.067666100 0.555680540 0.692506390 N6 N 0.967190400 0.420655220 0.666217590 O1 O 0.786757120 1.204312060 0.910003860 O2 O 0.682598850 1.064348760 0.882748470 O3 O 1.124679480 0.379655860 0.700428970 O4 O 1.020526010 0.239683920 0.673156240 O5 O 0.825748500 1.138194730 0.392008830 O6 O 0.929916130 1.278150280 0.419257040 H1 H 0.983347850 1.002829610 0.686033400 H2 H 0.980912250 1.123540200 0.595180130 H3 H 0.796821190 0.876131540 0.547008560 H4 H 1.050458560 0.802783770 0.695513690 H5 H 0.806693170 0.765418070 0.639809650 H6 H 0.929831470 1.097145890 0.770331600 H7 H 0.866362380 0.555383110 0.647342740 H8 H 0.745742530 0.849724120 0.722171010 H9 H 1.105507210 0.604765890 0.702362540 H10 H 0.930121340 0.369071680 0.656465940 H11 H 0.696459340 0.939263600 0.801407880 H12 H 0.871845010 1.174978510 0.847293100 H13 H 0.970815150 1.226075930 0.507970290 H14 H 0.795424060 0.990384490 0.462080560 #END data_TH5_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 18.4963 _cell_length_b 18.4963 _cell_length_c 41.1948 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.416529160 0.393843190 -0.294670070 C2 C 0.635281870 0.473051760 -0.297883230 C3 C 0.390138870 0.283471670 -0.257311370 C4 C 0.390750200 0.254519580 -0.225879650 C5 C 0.518992460 0.460937860 -0.272314430 C6 C 0.414852060 0.296584520 -0.199723390 C7 C 0.611180090 0.430989450 -0.324039920 C8 C 0.438369790 0.367644570 -0.204971650 C9 C 0.371984390 0.462643640 -0.289910160 C10 C 0.540468740 0.403806230 -0.324251360 C11 C 0.461135710 0.471693870 -0.246262450 C12 C 0.437590680 0.395793310 -0.236071760 C13 C 0.278441340 0.549722550 -0.300726130 C14 C 0.413443850 0.353652810 -0.262275200 C15 C 0.313556320 0.484778090 -0.308351480 C16 C 0.494847490 0.418798030 -0.298517990 C17 C 0.588698270 0.487978120 -0.271909770 C18 C 0.361788720 0.568955740 -0.256014600 C19 C 0.396131200 0.504786380 -0.263707360 C20 C 0.302545770 0.591790260 -0.274571460 C21 C 0.207248050 0.683512440 -0.284493710 C22 C 0.180844310 0.637430370 -0.313145750 C23 C 0.729916440 0.441521130 -0.351623510 C24 C 0.756321580 0.487593810 -0.322968090 C25 C 0.392608420 0.196361320 -0.160984980 C26 C 0.366211230 0.150278910 -0.189638600 N1 N 0.367850730 0.184103740 -0.219540440 N2 N 0.414540400 0.265588380 -0.168872220 N3 N 0.219310280 0.574511450 -0.318523400 N4 N 0.266006100 0.656004260 -0.267858590 N5 N 0.659353800 0.417493040 -0.349356480 N6 N 0.706040190 0.498978590 -0.298688920 O1 O 0.130022060 0.655281520 -0.329694270 O2 O 0.178415140 0.739748150 -0.277168450 O3 O 0.768416890 0.427514150 -0.374436300 O4 O 0.816823370 0.511963730 -0.321905280 O5 O 0.393964340 0.173338400 -0.133570000 O6 O 0.345581610 0.088860490 -0.186096530 H1 H 0.397789440 0.361135710 -0.315008970 H2 H 0.371374730 0.250453300 -0.277391520 H3 H 0.456923900 0.399749800 -0.184556440 H4 H 0.522347920 0.371299140 -0.344616770 H5 H 0.479880440 0.504402350 -0.225924780 H6 H 0.294466090 0.452613760 -0.328647990 H7 H 0.607890840 0.520597870 -0.251779960 H8 H 0.380018330 0.601921940 -0.235818190 H9 H 0.642717560 0.387201480 -0.368414910 H10 H 0.724214620 0.529431720 -0.279968610 H11 H 0.282790220 0.686958080 -0.249042280 H12 H 0.201286980 0.544712550 -0.337483910 H13 H 0.350305870 0.153066280 -0.238188320 H14 H 0.431796780 0.295305790 -0.149742780 #END data_TH5_00845 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 24.1174 _cell_length_b 16.0647 _cell_length_c 13.4368 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.600514580 0.151016280 0.286188500 C2 C 0.438730700 0.188272110 0.414069950 C3 C 0.608804920 0.045395880 0.140060730 C4 C 0.592518690 0.022800200 0.043672460 C5 C 0.506924560 0.209583200 0.285942580 C6 C 0.554903460 0.072602430 -0.009058410 C7 C 0.476345840 0.138472680 0.466802740 C8 C 0.533533890 0.145050790 0.034544920 C9 C 0.621528610 0.239775100 0.270112380 C10 C 0.529576140 0.124266940 0.428614420 C11 C 0.530898950 0.243186250 0.188599690 C12 C 0.549827030 0.166891010 0.129710990 C13 C 0.684664420 0.355343590 0.280857240 C14 C 0.587511130 0.116999620 0.182536370 C15 C 0.671639020 0.272164680 0.301805840 C16 C 0.544607350 0.159692130 0.338769330 C17 C 0.454305100 0.223921640 0.323092460 C18 C 0.596368180 0.371823690 0.196300010 C19 C 0.583844640 0.289668770 0.217289340 C20 C 0.647048020 0.405147790 0.228132760 C21 C 0.710368260 0.526599450 0.236730400 C22 C 0.751574550 0.472041890 0.294490940 C23 C 0.407817250 0.114189940 0.601353510 C24 C 0.366608970 0.168737730 0.543581580 C25 C 0.558291910 -0.022179090 -0.154652660 C26 C 0.599494560 -0.076739030 -0.096884770 N1 N 0.612716840 -0.048724390 -0.002587370 N2 N 0.539850370 0.047748040 -0.104733930 N3 N 0.734586930 0.391069460 0.311080230 N4 N 0.661717270 0.487548550 0.208948220 N5 N 0.459087770 0.104265160 0.556994840 N6 N 0.386223910 0.200739180 0.454848920 O1 O 0.795625800 0.498485580 0.323144220 O2 O 0.720094410 0.598490750 0.217247670 O3 O 0.395947810 0.082430700 0.679943540 O4 O 0.320405640 0.182415360 0.574033890 O5 O 0.543256520 -0.039581810 -0.237784760 O6 O 0.618782280 -0.139602240 -0.131884360 H1 H 0.629762480 0.112292180 0.327192900 H2 H 0.637947640 0.006411360 0.180239830 H3 H 0.504438090 0.183167780 -0.006913200 H4 H 0.558379500 0.085616210 0.470023990 H5 H 0.501648150 0.281909940 0.147601390 H6 H 0.701049070 0.234142550 0.342670140 H7 H 0.424873080 0.262377110 0.282863810 H8 H 0.567539270 0.410909680 0.155536440 H9 H 0.485800450 0.068165590 0.595924790 H10 H 0.358609010 0.236558380 0.417613820 H11 H 0.634973140 0.524278590 0.170941380 H12 H 0.762167840 0.355871570 0.349232410 H13 H 0.639906850 -0.085319580 0.034576880 H14 H 0.512719190 0.083084780 -0.143732330 #END data_TH5_00846 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 26.1127 _cell_length_b 26.1127 _cell_length_c 20.6715 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.729816210 0.198268680 0.040877570 C2 C 0.764106440 0.121639000 0.220124340 C3 C 0.794280620 0.267369530 0.000845190 C4 C 0.844401030 0.279000470 -0.018403690 C5 C 0.776177960 0.135365090 0.106073280 C6 C 0.881842040 0.240538300 -0.019502180 C7 C 0.726664430 0.160099460 0.221222990 C8 C 0.869202210 0.190405470 -0.001351050 C9 C 0.716320910 0.154142510 -0.004626730 C10 C 0.713993870 0.186290340 0.164265430 C11 C 0.799108750 0.127085800 0.038845420 C12 C 0.819643460 0.179259220 0.017585270 C13 C 0.666145040 0.106609360 -0.081557400 C14 C 0.782134530 0.217790710 0.018684470 C15 C 0.672723640 0.149811360 -0.042217540 C16 C 0.738669180 0.173895950 0.107174050 C17 C 0.788917980 0.109326630 0.162066800 C18 C 0.747640710 0.072844630 -0.044410930 C19 C 0.753828600 0.115609650 -0.005725650 C20 C 0.703583940 0.068145430 -0.082652820 C21 C 0.653619630 0.017352780 -0.162007000 C22 C 0.612606060 0.059487490 -0.160805230 C23 C 0.712460750 0.147742990 0.338833770 C24 C 0.753480930 0.105613710 0.337631490 C25 C 0.947780980 0.301835360 -0.057764570 C26 C 0.906766670 0.343970040 -0.056556220 N1 N 0.858676180 0.328336060 -0.036843550 N2 N 0.931204870 0.253830100 -0.038970470 N3 N 0.622931820 0.100348430 -0.120375530 N4 N 0.695455770 0.025837090 -0.122495530 N5 N 0.702966130 0.171085370 0.280048600 N6 N 0.775492980 0.096579310 0.277919340 O1 O 0.574151480 0.056822290 -0.193048100 O2 O 0.649338070 -0.020410610 -0.195259550 O3 O 0.690241770 0.159427920 0.387874250 O4 O 0.765441560 0.082204020 0.385671610 O5 O 0.991358970 0.310354870 -0.074027720 O6 O 0.916175360 0.387594660 -0.071806300 H1 H 0.700702470 0.228175080 0.041733030 H2 H 0.765583380 0.297424840 0.001522840 H3 H 0.898472510 0.160914140 -0.002371000 H4 H 0.684955320 0.216000910 0.165641830 H5 H 0.828221680 0.097178500 0.037994950 H6 H 0.643510650 0.179368020 -0.041723700 H7 H 0.817845210 0.079488840 0.161741400 H8 H 0.776391100 0.042850320 -0.045612170 H9 H 0.675846570 0.198766410 0.281596020 H10 H 0.802452800 0.068715760 0.277880340 H11 H 0.722159990 -0.002252740 -0.123798980 H12 H 0.595561360 0.127807890 -0.120090620 H13 H 0.832053270 0.356518400 -0.036286670 H14 H 0.958655600 0.226462190 -0.040007620 #END data_TH5_00847 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.1286 _cell_length_b 12.1205 _cell_length_c 21.7475 _cell_angle_alpha 78.6945 _cell_angle_beta 51.6139 _cell_angle_gamma 92.1144 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.820888930 0.757732190 0.902678480 C2 C 1.221125420 0.653216250 0.809992720 C3 C 0.738483030 0.894200140 0.996019870 C4 C 0.768348630 1.000413140 1.004476390 C5 C 1.083417390 0.790686570 0.809512400 C6 C 0.895853500 1.079903050 0.938972590 C7 C 1.093622570 0.573724890 0.875493960 C8 C 0.993627820 1.053261710 0.864944870 C9 C 0.833768480 0.794763590 0.826745750 C10 C 0.960306580 0.603217970 0.908069480 C11 C 1.056865540 0.904844430 0.781449250 C12 C 0.963309700 0.948234780 0.857123370 C13 C 0.763444100 0.800437930 0.744459550 C14 C 0.835572970 0.868602150 0.922745030 C15 C 0.735143350 0.757829040 0.818707880 C16 C 0.955683870 0.711052730 0.875133330 C17 C 1.215451700 0.762286440 0.776994280 C18 C 0.990289850 0.916880340 0.687629770 C19 C 0.961506320 0.874394130 0.761122120 C20 C 0.890952640 0.879921360 0.678953840 C21 C 0.824424800 0.889500450 0.591073730 C22 C 0.684747030 0.802426600 0.662831510 C23 C 1.229602390 0.428292870 0.879042830 C24 C 1.369278920 0.515377450 0.807292690 C25 C 0.832547540 1.219477050 1.020162170 C26 C 0.692876220 1.132394980 1.091921190 N1 N 0.674182960 1.030515320 1.076989050 N2 N 0.921177930 1.184497560 0.950100220 N3 N 0.667683560 0.766058560 0.733114260 N4 N 0.914689670 0.920026670 0.606218820 N5 N 1.104344560 0.466230190 0.906401220 N6 N 1.351334320 0.620211620 0.779512040 O1 O 0.596583120 0.768541020 0.657724420 O2 O 0.852615480 0.928172020 0.526189800 O3 O 1.230078850 0.333527590 0.909099080 O4 O 1.486123460 0.493170160 0.777578520 O5 O 0.862096740 1.311804960 1.025092440 O6 O 0.606066890 1.152166750 1.156639350 H1 H 0.721746570 0.695920700 0.953611620 H2 H 0.639468720 0.833274420 1.047102290 H3 H 1.092021130 1.115401360 0.814615470 H4 H 0.862240000 0.541051040 0.958778620 H5 H 1.156014050 0.966649440 0.730515720 H6 H 0.636113370 0.696325850 0.869038010 H7 H 1.314788620 0.823186640 0.726288400 H8 H 1.088672440 0.978433730 0.636542240 H9 H 1.013181980 0.407915600 0.953702420 H10 H 1.444319950 0.676708190 0.732215690 H11 H 1.006297700 0.977465790 0.558371040 H12 H 0.575143570 0.708691440 0.779871200 H13 H 0.581671760 0.973979360 1.124837590 H14 H 1.012808650 1.242772230 0.903341640 #END data_TH5_00848 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 15.4557 _cell_length_b 12.2775 _cell_length_c 14.2286 _cell_angle_alpha 118.2166 _cell_angle_beta 131.8105 _cell_angle_gamma 62.9673 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.568760750 0.063393380 0.694779090 C2 C 0.890834190 0.186766580 1.044527860 C3 C 0.545181530 -0.153744500 0.656217950 C4 C 0.539615450 -0.228665750 0.701145790 C5 C 0.696778420 0.153221570 0.929617400 C6 C 0.549719120 -0.179450890 0.818593280 C7 C 0.880729930 0.137556600 0.927081510 C8 C 0.565403090 -0.055265060 0.891237470 C9 C 0.471806650 0.180207300 0.693405580 C10 C 0.777819730 0.095984460 0.810299670 C11 C 0.587461120 0.154476880 0.912142070 C12 C 0.570804850 0.018025940 0.846185630 C13 C 0.298873520 0.344140650 0.606011240 C14 C 0.560680480 -0.031277050 0.728524500 C15 C 0.381019610 0.236866810 0.591347590 C16 C 0.686656820 0.103919730 0.811959040 C17 C 0.798038430 0.194460800 1.045320370 C18 C 0.401243370 0.335356610 0.826366640 C19 C 0.481930590 0.229514620 0.811067030 C20 C 0.308981180 0.393361340 0.723460950 C21 C 0.131193270 0.564632300 0.638869650 C22 C 0.120123300 0.510715840 0.510210210 C23 C 1.080276030 0.169857310 1.040028480 C24 C 1.091349660 0.223754890 1.168690040 C25 C 0.528514560 -0.380624590 0.795888120 C26 C 0.517455900 -0.434540790 0.667234100 N1 N 0.524119830 -0.352671760 0.632068860 N2 N 0.543694080 -0.257337470 0.859581430 N3 N 0.205718170 0.404867330 0.506241470 N4 N 0.225301190 0.500217930 0.733761290 N5 N 0.975215970 0.131671090 0.930855330 N6 N 0.994785050 0.227007680 1.158362690 O1 O 0.041903150 0.558011850 0.419374520 O2 O 0.062183670 0.656832590 0.655212820 O3 O 1.158251170 0.161727430 1.035382330 O4 O 1.178556130 0.260513940 1.271237440 O5 O 0.524200320 -0.442214050 0.837810160 O6 O 0.503940500 -0.541054210 0.601976350 H1 H 0.560906250 0.025127440 0.603456490 H2 H 0.537259380 -0.192749330 0.565172610 H3 H 0.573129740 -0.018078180 0.982028890 H4 H 0.770893730 0.058041060 0.719913500 H5 H 0.595323910 0.192745250 1.003469640 H6 H 0.372399020 0.199519070 0.500025720 H7 H 0.806752510 0.232715050 1.136766460 H8 H 0.408273000 0.374214270 0.916883730 H9 H 0.969201130 0.096362380 0.846803170 H10 H 1.003366200 0.262762320 1.243935970 H11 H 0.231450330 0.536844710 0.817993390 H12 H 0.197278220 0.370415250 0.420850710 H13 H 0.516702150 -0.389526450 0.547084280 H14 H 0.550854670 -0.223109600 0.944213810 #END data_TH5_00849 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 23.6951 _cell_length_b 19.4854 _cell_length_c 7.2619 _cell_angle_alpha 106.1537 _cell_angle_beta 64.3536 _cell_angle_gamma 152.8679 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.886953840 0.121226550 0.402425250 C2 C 0.802202920 -0.115206700 -0.087992080 C3 C 1.127651150 0.360598160 0.392718140 C4 C 1.269382200 0.509655760 0.281050330 C5 C 0.905197900 0.096831030 0.041330460 C6 C 1.324406670 0.579536710 0.081030430 C7 C 0.747174350 -0.185090940 0.112027120 C8 C 1.237758120 0.500431360 -0.007533290 C9 C 0.837983590 0.142498540 0.406730160 C10 C 0.771541790 -0.113184200 0.277444000 C11 C 0.988787470 0.250554570 0.032244010 C12 C 1.097995900 0.353351160 0.103755830 C13 C 0.714451080 0.128197020 0.558936000 C14 C 1.042871870 0.283345240 0.304139150 C15 C 0.749228170 0.100467020 0.582209730 C16 C 0.850072770 0.026822700 0.241710060 C17 C 0.881656390 0.026658580 -0.122811780 C18 C 0.859320220 0.240284290 0.181963510 C19 C 0.893103220 0.212500600 0.206347520 C20 C 0.769467180 0.198067570 0.358915420 C21 C 0.644722010 0.186612840 0.506446070 C22 C 0.584450380 0.110067500 0.725558800 C23 C 0.638407720 -0.406944680 -0.011902640 C24 C 0.698700640 -0.330381080 -0.231024290 C25 C 1.560465850 0.816063800 0.047842650 C26 C 1.500188900 0.739506470 0.266949660 N1 N 1.359381800 0.592577280 0.363051040 N2 N 1.465972510 0.727945660 -0.024415990 N3 N 0.625489080 0.088113610 0.730570210 N4 N 0.732059690 0.223458030 0.343098420 N5 N 0.668757570 -0.326212570 0.139537100 N6 N 0.775344960 -0.190844780 -0.247921400 O1 O 0.506745040 0.072069290 0.881689880 O2 O 0.617248620 0.212410250 0.480038960 O3 O 0.569451280 -0.529076710 0.024268130 O4 O 0.679990180 -0.388715700 -0.377416380 O5 O 1.681964870 0.944225000 -0.053218220 O6 O 1.571469570 0.803878300 0.348425740 H1 H 0.844165400 0.066885220 0.557954140 H2 H 1.086098520 0.307546360 0.547452110 H3 H 1.281396500 0.555567770 -0.162477210 H4 H 0.728473080 -0.168256450 0.431682850 H5 H 1.031570420 0.304885820 -0.123290230 H6 H 0.706070660 0.046313300 0.737749310 H7 H 0.923775130 0.079776370 -0.278243730 H8 H 0.901338370 0.294303510 0.027826220 H9 H 0.628333090 -0.378084650 0.283123990 H10 H 0.814406170 -0.141777670 -0.393220500 H11 H 0.770974620 0.273825670 0.199668670 H12 H 0.584933000 0.037551790 0.876019090 H13 H 1.321149050 0.543603990 0.507325720 H14 H 1.507210410 0.779907930 -0.169011780 #END data_TH5_00850 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 10.7199 _cell_length_b 21.9569 _cell_length_c 37.4561 _cell_angle_alpha 90.0 _cell_angle_beta 44.9267 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.395200490 0.433881020 0.152009620 C2 C 0.813571170 0.489981010 -0.003332050 C3 C 0.336434900 0.500575530 0.220121880 C4 C 0.290899460 0.557781350 0.243142210 C5 C 0.519172220 0.498453440 0.079966550 C6 C 0.256998760 0.606508870 0.226820840 C7 C 0.847471080 0.441252500 0.012988210 C8 C 0.268603400 0.598082030 0.187461140 C9 C 0.241699070 0.421396550 0.157629900 C10 C 0.716010850 0.421112730 0.063167000 C11 C 0.332461910 0.524061720 0.121802690 C12 C 0.313635510 0.541472340 0.164948740 C13 C 0.004042340 0.364773640 0.179041020 C14 C 0.347593950 0.492656420 0.181300310 C15 C 0.140828520 0.368959210 0.176407290 C16 C 0.553134380 0.449637840 0.096316760 C17 C 0.648173120 0.518622060 0.030508240 C18 C 0.073002900 0.466460760 0.143742890 C19 C 0.207740410 0.470211150 0.141277320 C20 C -0.029851380 0.413498980 0.162716540 C21 C -0.276418390 0.357417510 0.184027790 C22 C -0.239285120 0.304040140 0.201908860 C23 C 1.152506950 0.430229790 -0.072113920 C24 C 1.115376010 0.483614340 -0.089991230 C25 C 0.197024930 0.675923370 0.289792080 C26 C 0.234175720 0.622545380 0.307668750 N1 N 0.277832980 0.568224560 0.282411330 N2 N 0.212165730 0.662616790 0.250794250 N3 N -0.101565640 0.312970540 0.197644600 N4 N -0.167218190 0.407358050 0.166019740 N5 N 1.013858430 0.414111110 -0.021960470 N6 N 0.948184950 0.508501090 -0.053576210 O1 O -0.324957530 0.257687060 0.218476840 O2 O -0.393046240 0.355537760 0.185707270 O3 O 1.293251880 0.404395820 -0.100129900 O4 O 1.225192630 0.502261400 -0.132899430 O5 O 0.157502220 0.725865300 0.308658890 O6 O 0.225622470 0.628017700 0.341425800 H1 H 0.421563700 0.395991210 0.164699380 H2 H 0.362411240 0.463154350 0.233042130 H3 H 0.242103140 0.636102470 0.175111020 H4 H 0.743611520 0.383353900 0.075417340 H5 H 0.306111370 0.561950840 0.109109110 H6 H 0.165972090 0.330979530 0.189142860 H7 H 0.623284850 0.556302820 0.017489890 H8 H 0.045673600 0.503918400 0.131203790 H9 H 1.040283830 0.378864930 -0.010726860 H10 H 0.925652510 0.543635250 -0.065912030 H11 H -0.193274960 0.442169770 0.154375630 H12 H -0.078656070 0.277406990 0.209571480 H13 H 0.301964470 0.533470700 0.294602310 H14 H 0.187315160 0.698236860 0.239417360 #END data_TH5_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 13.9644 _cell_length_b 20.2166 _cell_length_c 22.2206 _cell_angle_alpha 90.0 _cell_angle_beta 102.7555 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.392427810 1.322377710 0.803359880 C2 C 0.261069120 1.389349040 0.950491550 C3 C 0.507088920 1.219553820 0.824645170 C4 C 0.517542450 1.152459800 0.840560990 C5 C 0.271631080 1.314936870 0.867736180 C6 C 0.437201750 1.116722100 0.851723470 C7 C 0.341406740 1.425088200 0.939328210 C8 C 0.346324620 1.148041480 0.846983700 C9 C 0.305727410 1.320806490 0.747667880 C10 C 0.386983450 1.405471320 0.892008510 C11 C 0.243739530 1.256238000 0.824018970 C12 C 0.336651000 1.214277070 0.831254110 C13 C 0.215789370 1.344016990 0.644446860 C14 C 0.417136420 1.250079010 0.820070220 C15 C 0.301315600 1.350182990 0.690912840 C16 C 0.352115450 1.350739580 0.856553500 C17 C 0.226219060 1.333954910 0.914346610 C18 C 0.140547370 1.278677550 0.713250450 C19 C 0.225239640 1.285006280 0.758850940 C20 C 0.135446090 1.308283490 0.655610200 C21 C 0.038985460 1.330529050 0.549734060 C22 C 0.126996800 1.369675590 0.537505850 C23 C 0.334265870 1.503472660 1.024099880 C24 C 0.246263590 1.464317670 1.036332810 C25 C 0.536946110 1.014430790 0.873385550 C26 C 0.624958280 1.053581530 0.861162270 N1 N 0.606561680 1.119314300 0.845808330 N2 N 0.450931820 1.050085540 0.867432710 N3 N 0.207491330 1.372643870 0.586437710 N4 N 0.051852930 1.303424780 0.608063700 N5 N 0.373613410 1.479862460 0.976413510 N6 N 0.217983420 1.410634560 0.998034890 O1 O 0.125409050 1.395874510 0.488474330 O2 O -0.035918300 1.324104830 0.510886620 O3 O 0.366384740 1.551449570 1.054222350 O4 O 0.205073040 1.479668460 1.076651620 O5 O 0.543059420 0.956593380 0.887219100 O6 O 0.704400510 1.028363790 0.864818340 H1 H 0.454897430 1.350167850 0.794680760 H2 H 0.569742720 1.246768860 0.816096570 H3 H 0.284595960 1.119927400 0.855720250 H4 H 0.449127000 1.433478810 0.883749530 H5 H 0.181268950 1.228451470 0.832701480 H6 H 0.363096460 1.377951690 0.681795950 H7 H 0.163976780 1.306633340 0.923367960 H8 H 0.077938660 1.251123700 0.721417330 H9 H 0.431554960 1.506164950 0.968897850 H10 H 0.159900350 1.385316480 1.006644780 H11 H -0.006759700 1.277771770 0.615439760 H12 H 0.264911610 1.398606490 0.577693670 H13 H 0.665248100 1.144477270 0.837892540 H14 H 0.393583020 1.023631260 0.875631560 #END data_TH5_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,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.2906 _cell_length_b 21.2281 _cell_length_c 33.9335 _cell_angle_alpha 90.0 _cell_angle_beta 133.9486 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.477954590 1.054105550 0.617260970 C2 C 0.923530490 1.030875500 0.778098400 C3 C 0.258714970 1.078930490 0.610868320 C4 C 0.198943380 1.119701880 0.624333440 C5 C 0.713828690 1.094593010 0.704272930 C6 C 0.278239660 1.174220340 0.655027360 C7 C 0.844238340 0.976357350 0.747404440 C8 C 0.417392180 1.188023340 0.672289640 C9 C 0.504317120 1.098853590 0.589270200 C10 C 0.698772520 0.981172110 0.694802080 C11 C 0.624711440 1.155003370 0.674067250 C12 C 0.475567100 1.147526390 0.658822320 C13 C 0.491955030 1.135808690 0.519228560 C14 C 0.396125990 1.092910040 0.628071970 C15 C 0.458532960 1.089912680 0.539197180 C16 C 0.634391410 1.039976310 0.673523890 C17 C 0.857445020 1.090267950 0.756223170 C18 C 0.617220910 1.199002310 0.600618460 C19 C 0.583761780 1.153469770 0.620020360 C20 C 0.571260090 1.190325010 0.549923750 C21 C 0.562213840 1.230971790 0.479161170 C22 C 0.475343290 1.171250430 0.445536830 C23 C 1.056698360 0.908127360 0.822061350 C24 C 1.143555630 0.967850370 0.855687900 C25 C 0.078720720 1.204378330 0.652624300 C26 C -0.008139400 1.144652760 0.619003990 N1 N 0.060946280 1.107825240 0.608030830 N2 N 0.214554350 1.213434300 0.667489890 N3 N 0.448437540 1.129132400 0.469021650 N4 N 0.602068620 1.234737600 0.528483960 N5 N 0.914335950 0.918260180 0.770781650 N6 N 1.067940740 1.023869210 0.830238050 O1 O 0.433864630 1.162081730 0.401707200 O2 O 0.593084040 1.271562350 0.463339890 O3 O 1.109814380 0.856150900 0.839482780 O4 O 1.269026820 0.965630520 0.901126990 O5 O 0.030977610 1.240627070 0.665045580 O6 O -0.128241540 1.131138520 0.603419720 H1 H 0.416299680 1.011712760 0.593394910 H2 H 0.196421090 1.036851600 0.587089140 H3 H 0.477868400 1.230348930 0.696033570 H4 H 0.638355850 0.938675420 0.671382500 H5 H 0.686376190 1.197393340 0.697936450 H6 H 0.397084860 1.047880900 0.515113150 H7 H 0.919795760 1.132177910 0.780323210 H8 H 0.678556640 1.241373350 0.624057860 H9 H 0.858466930 0.878469500 0.749104090 H10 H 1.126585360 1.062817760 0.852892200 H11 H 0.659248630 1.274351810 0.550184240 H12 H 0.391096270 1.090006710 0.446393150 H13 H 0.002387530 1.068628080 0.585847980 H14 H 0.270510210 1.252980040 0.689631600 #END data_TH5_00853 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 34.0397 _cell_length_b 7.4877 _cell_length_c 10.7549 _cell_angle_alpha 90.0 _cell_angle_beta 84.9351 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.138587400 0.417726120 0.466224080 C2 C 0.028936890 0.423306800 0.295065100 C3 C 0.134950650 0.385363280 0.707920680 C4 C 0.123000390 0.282592650 0.813416550 C5 C 0.080877850 0.272434780 0.390890650 C6 C 0.103865340 0.118859730 0.799912870 C7 C 0.048072160 0.587038150 0.308564050 C8 C 0.096659500 0.057729100 0.680899880 C9 C 0.163628620 0.284187640 0.386253660 C10 C 0.083848740 0.592993590 0.363648770 C11 C 0.103173510 0.114703710 0.441231420 C12 C 0.108551110 0.160005590 0.577278570 C13 C 0.220262400 0.174650630 0.259392600 C14 C 0.127721460 0.324032760 0.590806500 C15 C 0.201274260 0.311758260 0.330116040 C16 C 0.100047310 0.436462410 0.404416920 C17 C 0.045557670 0.265351800 0.336633480 C18 C 0.162983500 -0.015868750 0.303082220 C19 C 0.144458580 0.120160320 0.372721220 C20 C 0.201126660 0.010922360 0.245881110 C21 C 0.258608760 -0.109654190 0.114497390 C22 C 0.279570610 0.069705400 0.129294950 C23 C -0.004567830 0.750213070 0.210394920 C24 C -0.025531930 0.570851370 0.195617540 C25 C 0.098092810 0.068507130 1.028745710 C26 C 0.119051730 0.247877210 1.043539060 N1 N 0.129557680 0.338210690 0.933564210 N2 N 0.092489900 0.021039500 0.907406750 N3 N 0.258192550 0.195442800 0.200870780 N4 N 0.221123040 -0.121721210 0.174693160 N5 N 0.030473280 0.740818200 0.265890750 N6 N -0.006592540 0.423647330 0.239731370 O1 O 0.312414450 0.097858520 0.081469290 O2 O 0.273991770 -0.230937200 0.054362530 O3 O -0.017945300 0.889075660 0.175735220 O4 O -0.056377510 0.560285220 0.148660680 O5 O 0.087345540 -0.023753300 1.117340420 O6 O 0.125762480 0.305065410 1.144459700 H1 H 0.153465870 0.545041840 0.476721280 H2 H 0.149742680 0.511917020 0.719398300 H3 H 0.081824550 -0.069205970 0.671472620 H4 H 0.098421520 0.720435370 0.373660860 H5 H 0.088292870 -0.012605440 0.430729060 H6 H 0.216348240 0.437998490 0.339991430 H7 H 0.030506220 0.139298810 0.325736890 H8 H 0.148430790 -0.143115010 0.292037450 H9 H 0.043948680 0.860050850 0.274999540 H10 H -0.020754950 0.306408070 0.229353320 H11 H 0.207680790 -0.240683270 0.164100140 H12 H 0.272385390 0.312956220 0.209779400 H13 H 0.143339130 0.456186430 0.944792830 H14 H 0.078639410 -0.097468070 0.899133010 #END data_TH5_00854 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 24.2633 _cell_length_b 24.2633 _cell_length_c 18.881 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.290157470 0.696984230 -0.073859260 C2 C 0.375798990 0.688257120 0.125526680 C3 C 0.316842140 0.776519400 -0.159767930 C4 C 0.358049400 0.802202980 -0.199945840 C5 C 0.370108530 0.674584530 -0.000443660 C6 C 0.411747970 0.780886130 -0.200169540 C7 C 0.322100270 0.709572010 0.125751460 C8 C 0.424295760 0.733864560 -0.160213950 C9 C 0.292954520 0.637739580 -0.101161550 C10 C 0.292328440 0.713358080 0.062345320 C11 C 0.389538350 0.657532670 -0.074272260 C12 C 0.383378340 0.708773980 -0.120707120 C13 C 0.258841380 0.551962900 -0.147626390 C14 C 0.329582450 0.730128720 -0.120484170 C15 C 0.249190430 0.605875120 -0.124086480 C16 C 0.316313210 0.695939170 -0.000218930 C17 C 0.399784080 0.670703920 0.061895900 C18 C 0.356641190 0.563216730 -0.124527160 C19 C 0.346749870 0.616383130 -0.101383340 C20 C 0.312538990 0.530644410 -0.147845650 C21 C 0.279890490 0.441233620 -0.195757880 C22 C 0.221066780 0.464586450 -0.195515290 C23 C 0.325448170 0.724651690 0.255612840 C24 C 0.384275720 0.701306480 0.255365700 C25 C 0.443608030 0.854190920 -0.282070540 C26 C 0.384784280 0.877545230 -0.281820930 N1 N 0.347418770 0.849053900 -0.240460810 N2 N 0.451440410 0.807761150 -0.240893410 N3 N 0.216214460 0.518107640 -0.171279450 N4 N 0.320234670 0.476809840 -0.171701540 N5 N 0.299873290 0.726540360 0.190261860 N6 N 0.403892960 0.685246120 0.189827500 O1 O 0.182023750 0.437813610 -0.215191100 O2 O 0.289855180 0.395009040 -0.215647510 O3 O 0.303380990 0.740176560 0.309334040 O4 O 0.411221870 0.697388110 0.308879320 O5 O 0.480213030 0.875160050 -0.315972240 O6 O 0.372382290 0.917975040 -0.315508930 H1 H 0.248402780 0.713559050 -0.073683530 H2 H 0.275404180 0.793351670 -0.159962310 H3 H 0.465995310 0.717695930 -0.160752110 H4 H 0.250786690 0.729922900 0.063099340 H5 H 0.431293140 0.640958050 -0.074442290 H6 H 0.207465260 0.621983180 -0.124130640 H7 H 0.441378550 0.654264390 0.062302990 H8 H 0.398051740 0.546318890 -0.124909680 H9 H 0.261132540 0.742020610 0.191258170 H10 H 0.442709340 0.669945760 0.190497590 H11 H 0.358785430 0.460847410 -0.172171170 H12 H 0.177210660 0.532932650 -0.171424010 H13 H 0.308831740 0.864930240 -0.240817430 H14 H 0.490406840 0.792847170 -0.241580250 #END data_TH5_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 38.1434 _cell_length_b 7.5816 _cell_length_c 18.841 _cell_angle_alpha 90.0 _cell_angle_beta 89.1806 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.124794710 0.395547670 0.767465970 C2 C 0.203467020 0.559816160 0.615248980 C3 C 0.124494610 0.548654370 0.891115930 C4 C 0.121532990 0.705886990 0.929827960 C5 C 0.149093570 0.600423520 0.679415650 C6 C 0.116253510 0.866127340 0.894432270 C7 C 0.208746130 0.399574100 0.650642120 C8 C 0.113931250 0.869303300 0.820287600 C9 C 0.091105100 0.397813490 0.724500900 C10 C 0.183974560 0.339770780 0.700730580 C11 C 0.115024230 0.692106770 0.701957830 C12 C 0.116884230 0.713510780 0.782491610 C13 C 0.037379030 0.285620170 0.676723090 C14 C 0.122172540 0.552980330 0.817951410 C15 C 0.067109590 0.262064630 0.718515750 C16 C 0.154382550 0.439893960 0.714874120 C17 C 0.173410270 0.660427970 0.629904430 C18 C 0.056546730 0.582700780 0.647681450 C19 C 0.085816550 0.558341100 0.689038850 C20 C 0.032100560 0.445854770 0.641323320 C21 C -0.023527330 0.337716830 0.590425730 C22 C -0.017744350 0.162184420 0.629202610 C23 C 0.265036780 0.350197650 0.586144960 C24 C 0.259255250 0.525746950 0.547377360 C25 C 0.115357800 1.031246420 1.008094160 C26 C 0.121144070 0.855710820 1.046868280 N1 N 0.123686110 0.708908000 1.003627680 N2 N 0.113459690 1.019315960 0.935061770 N3 N 0.012386620 0.153104110 0.668899930 N4 N 0.002162200 0.463500630 0.600323070 N5 N 0.239017110 0.303803530 0.634403430 N6 N 0.228789310 0.614205730 0.565837640 O1 O -0.038200680 0.041252830 0.625033550 O2 O -0.048804510 0.363033610 0.553961750 O3 O 0.290582040 0.259829690 0.574958420 O4 O 0.279985770 0.581644600 0.503899060 O5 O 0.112691580 1.169397610 1.039570650 O6 O 0.123302210 0.847619050 1.110648410 H1 H 0.128900340 0.270947560 0.794987080 H2 H 0.128577430 0.425313840 0.919031180 H3 H 0.109842170 0.994050590 0.793403150 H4 H 0.188312280 0.215541870 0.727834880 H5 H 0.110920900 0.816704400 0.674433450 H6 H 0.070948400 0.137508130 0.745699270 H7 H 0.169573440 0.784283160 0.602207870 H8 H 0.052213650 0.706222110 0.620057490 H9 H 0.243188300 0.187815230 0.659534960 H10 H 0.225337050 0.729657600 0.539856210 H11 H -0.002006590 0.578469840 0.574445940 H12 H 0.015843690 0.036644080 0.694142550 H13 H 0.127499720 0.594209670 1.029928960 H14 H 0.109644260 1.136045020 0.910243880 #END data_TH5_00856 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 17.1504 _cell_length_b 10.7174 _cell_length_c 18.8365 _cell_angle_alpha 90.0 _cell_angle_beta 48.2624 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.667758870 0.026181790 0.859334820 C2 C 0.819674310 0.225244640 0.597673710 C3 C 0.683316160 -0.215959530 0.850240220 C4 C 0.748743560 -0.320710590 0.812959020 C5 C 0.821601130 0.113415960 0.707218510 C6 C 0.857357340 -0.305432170 0.751292390 C7 C 0.711061140 0.209970860 0.659340670 C8 C 0.900657270 -0.185387080 0.726840280 C9 C 0.702086100 0.097705370 0.904752060 C10 C 0.657617810 0.145927790 0.745470750 C11 C 0.868772260 0.054459110 0.745206610 C12 C 0.835514140 -0.082510940 0.763954790 C13 C 0.682066530 0.208852150 1.026994020 C14 C 0.726703920 -0.097817030 0.825734410 C15 C 0.637848270 0.145164920 0.996192110 C16 C 0.712791950 0.098111770 0.768996050 C17 C 0.874962490 0.176494560 0.622070310 C18 C 0.855185530 0.175750470 0.872793640 C19 C 0.810896070 0.113015920 0.842973110 C20 C 0.790679120 0.224138670 0.965326100 C21 C 0.775127870 0.339407160 1.088445890 C22 C 0.656147150 0.322665330 1.155999310 C23 C 0.703988580 0.324551610 0.549319340 C24 C 0.822973000 0.341273740 0.481760540 C25 C 0.885160110 -0.534471070 0.735215140 C26 C 0.766178250 -0.551207760 0.802762600 N1 N 0.709069230 -0.441834480 0.835342580 N2 N 0.919468810 -0.412238900 0.715884700 N3 N 0.620888040 0.258507270 1.118416370 N4 N 0.831286850 0.288123620 0.998954870 N5 N 0.659233980 0.259995360 0.632199500 N6 N 0.869630730 0.289592370 0.512746290 O1 O 0.598023210 0.362992010 1.236191800 O2 O 0.816128770 0.393661920 1.112364530 O3 O 0.653642670 0.365212100 0.530822760 O4 O 0.871757950 0.395852190 0.406973760 O5 O 0.944065520 -0.622373380 0.701632380 O6 O 0.725955990 -0.653054030 0.825448470 H1 H 0.583303680 0.014304740 0.907284220 H2 H 0.599338480 -0.228812630 0.897920570 H3 H 0.984837000 -0.174587080 0.679043650 H4 H 0.573530980 0.134615710 0.792701460 H5 H 0.953227270 0.066342000 0.697252650 H6 H 0.553677490 0.133843100 1.044492900 H7 H 0.959032400 0.188838620 0.573829880 H8 H 0.939170990 0.188097080 0.825618200 H9 H 0.580787720 0.249710590 0.676008270 H10 H 0.948052600 0.301358050 0.467488380 H11 H 0.909586710 0.299894000 0.955234690 H12 H 0.542321340 0.248213090 1.163756980 H13 H 0.630782250 -0.454345000 0.879778140 H14 H 0.998047940 -0.402685100 0.671266230 #END data_TH5_00857 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 16.7092 _cell_length_b 7.4028 _cell_length_c 21.4713 _cell_angle_alpha 90.0 _cell_angle_beta 90.0012 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.287873020 0.903045160 0.278263170 C2 C 0.402031740 0.449745960 0.367069440 C3 C 0.290934630 0.915460110 0.157142990 C4 C 0.270445960 0.832715830 0.100654960 C5 C 0.293179980 0.586921580 0.311048440 C6 C 0.229502130 0.667435380 0.100658640 C7 C 0.442974520 0.615025580 0.367068020 C8 C 0.209006400 0.584723940 0.157150180 C9 C 0.206804970 0.913280290 0.311063140 C10 C 0.408601210 0.766998030 0.338818070 C11 C 0.212098210 0.597156750 0.278270600 C12 C 0.229461160 0.667314860 0.212688950 C13 C 0.097972870 1.050455600 0.367106620 C14 C 0.270477570 0.832895900 0.212685240 C15 C 0.173324020 1.063936830 0.338844170 C16 C 0.334197470 0.752499090 0.311045600 C17 C 0.326670300 0.436259070 0.338822190 C18 C 0.091397440 0.733203700 0.338858120 C19 C 0.165787950 0.747699550 0.311069070 C20 C 0.057031170 0.885173510 0.367114400 C21 C -0.057069040 1.018838250 0.424875820 C22 C -0.012217870 1.199896070 0.424869260 C23 C 0.557085760 0.481372330 0.424825800 C24 C 0.512237240 0.300308210 0.424822350 C25 C 0.227574760 0.659487920 -0.014819640 C26 C 0.272432850 0.840539350 -0.014823560 N1 N 0.289641480 0.910135430 0.043375970 N2 N 0.210329070 0.589963470 0.043382710 N3 N 0.061534090 1.198111650 0.395755830 N4 N -0.017774680 0.877933230 0.395772940 N5 N 0.517793180 0.622258890 0.395708990 N6 N 0.438478630 0.302094420 0.395716630 O1 O -0.039841250 1.333764710 0.448719780 O2 O -0.122064120 1.001874230 0.448721950 O3 O 0.622074570 0.498357950 0.448682940 O4 O 0.539865610 0.166439250 0.448669710 O5 O 0.208919430 0.584017930 -0.062500630 O6 O 0.291157730 0.915900990 -0.062507810 H1 H 0.319710700 1.031561390 0.278261810 H2 H 0.322627220 1.043407310 0.156624490 H3 H 0.177313030 0.456777470 0.156636810 H4 H 0.440798120 0.894308910 0.339073200 H5 H 0.180265130 0.468634730 0.278274880 H6 H 0.204516580 1.192515620 0.339096170 H7 H 0.295475870 0.307682910 0.339083970 H8 H 0.059203900 0.605888380 0.339122920 H9 H 0.548077830 0.740706730 0.396081140 H10 H 0.409632860 0.181830720 0.396086260 H11 H -0.048063090 0.759489980 0.396147440 H12 H 0.090381100 1.318374100 0.396125770 H13 H 0.319219100 1.029475700 0.042630720 H14 H 0.180764830 0.470605980 0.042641930 #END data_TH5_00858 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.2723 _cell_length_b 11.3508 _cell_length_c 14.9817 _cell_angle_alpha 90.0 _cell_angle_beta 97.6866 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.235603000 0.701022390 0.827894120 C2 C 0.084588130 0.720289170 1.042478820 C3 C 0.372348990 0.822801430 0.845844570 C4 C 0.449760710 0.844752240 0.896183720 C5 C 0.202770840 0.649570650 0.977636580 C6 C 0.475228370 0.779662960 0.974527710 C7 C 0.059118460 0.785374870 0.964134710 C8 C 0.423310000 0.692557640 1.002615870 C9 C 0.240490260 0.568732610 0.810240090 C10 C 0.105951110 0.782326910 0.892189650 C11 C 0.282735380 0.580560690 0.972887110 C12 C 0.347006400 0.671467780 0.952536540 C13 C 0.230377130 0.389871880 0.723345330 C14 C 0.321493450 0.736673090 0.874049940 C15 C 0.222743030 0.512609490 0.727984450 C16 C 0.177256400 0.714776170 0.899151600 C17 C 0.156917120 0.652082470 1.048962730 C18 C 0.273695350 0.382361480 0.884753050 C19 C 0.266001000 0.503524430 0.888726070 C20 C 0.255839010 0.324781190 0.801689460 C21 C 0.246615800 0.137373550 0.715786700 C22 C 0.218720530 0.208677200 0.629964560 C23 C -0.063904700 0.861295960 1.027298590 C24 C -0.035999210 0.790004750 1.113126010 C25 C 0.608624840 0.888047050 1.001024030 C26 C 0.580723030 0.959356280 0.915205050 N1 N 0.503390430 0.930547180 0.870759720 N2 N 0.552724510 0.804462400 1.022523470 N3 N 0.213264270 0.328956890 0.642172960 N4 N 0.262584700 0.202866110 0.793938120 N5 N -0.013227280 0.851998810 0.960613980 N6 N 0.036106710 0.725911110 1.112373700 O1 O 0.202786950 0.162276150 0.557200570 O2 O 0.253936160 0.031571730 0.714519340 O3 O -0.125830450 0.921047590 1.019166880 O4 O -0.074670270 0.790373080 1.176503640 O5 O 0.674817180 0.904400880 1.046184240 O6 O 0.623665740 1.035128830 0.888871280 H1 H 0.215797880 0.751633550 0.766976410 H2 H 0.353225740 0.873682510 0.785298030 H3 H 0.443614850 0.642671630 1.063365050 H4 H 0.085691850 0.833039380 0.831842770 H5 H 0.302534850 0.529951960 1.033807460 H6 H 0.202986040 0.562173740 0.666937070 H7 H 0.176086880 0.602020190 1.109907570 H8 H 0.293357770 0.331151020 0.945000080 H9 H -0.032403720 0.899462840 0.904466740 H10 H 0.053719580 0.679380460 1.169379090 H11 H 0.280908320 0.154677100 0.849935880 H12 H 0.194804170 0.374775150 0.585022720 H13 H 0.485844170 0.978279310 0.814338900 H14 H 0.571965270 0.758179940 1.079246250 #END data_TH5_00859 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.8466 _cell_length_b 15.2069 _cell_length_c 30.6101 _cell_angle_alpha 90.0 _cell_angle_beta 34.5627 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.873727370 0.236526540 0.128444610 C2 C 1.204352760 0.485479460 0.040195660 C3 C 0.885495200 0.154150570 0.050515470 C4 C 1.012542160 0.115088670 -0.019217530 C5 C 1.200067950 0.327345840 0.039757390 C6 C 1.239507810 0.113865540 -0.081549030 C7 C 0.977388740 0.486703390 0.102528310 C8 C 1.339663780 0.151705340 -0.074213460 C9 C 0.951826850 0.188100570 0.146502660 C10 C 0.861519590 0.407580370 0.133534580 C11 C 1.293776750 0.234264090 0.013086780 C12 C 1.213048240 0.190123330 -0.005185330 C13 C 0.920872410 0.106275010 0.222499730 C14 C 0.985672090 0.191347050 0.057259320 C15 C 0.822985200 0.148144820 0.215347660 C16 C 0.972694090 0.328571790 0.102201500 C17 C 1.315695110 0.405131340 0.008802310 C18 C 1.277146920 0.145704990 0.090624580 C19 C 1.179202890 0.186877770 0.084059560 C20 C 1.147836270 0.105056820 0.160170670 C21 C 1.126552750 0.020648270 0.235585480 C22 C 0.877923270 0.021985500 0.303865190 C23 C 0.971178750 0.649762210 0.105908440 C24 C 1.219814220 0.648421680 0.037619940 C25 C 1.277830120 0.035226300 -0.163304210 C26 C 1.029198650 0.036572490 -0.095024280 N1 N 0.919827500 0.076682630 -0.029084910 N2 N 1.359490610 0.074314420 -0.149830070 N3 N 0.798592270 0.065011840 0.290588780 N4 N 1.238255510 0.062655070 0.169848780 N5 N 0.873337110 0.568125800 0.131930100 N6 N 1.312994500 0.565754860 0.011187990 O1 O 0.761094510 -0.012284420 0.364677220 O2 O 1.216859790 -0.014748970 0.239508690 O3 O 0.869513150 0.717625230 0.134528260 O4 O 1.325295860 0.715167690 0.009340630 O5 O 1.392756310 0.002240530 -0.224283880 O6 O 0.936981770 0.004716290 -0.099119870 H1 H 0.697245120 0.237479650 0.176912520 H2 H 0.709922260 0.154743900 0.098415660 H3 H 1.515482220 0.150408730 -0.122817240 H4 H 0.685845110 0.409256480 0.181787140 H5 H 1.470259040 0.233318030 -0.035380730 H6 H 0.647146620 0.148711180 0.263947380 H7 H 1.491410930 0.404912640 -0.039446250 H8 H 1.452698550 0.144386590 0.042725390 H9 H 0.709466960 0.570055870 0.176947570 H10 H 1.476923760 0.565916480 -0.033823720 H11 H 1.401947660 0.061229190 0.125341810 H12 H 0.634487010 0.065355010 0.336104610 H13 H 0.756107170 0.077072310 0.015416270 H14 H 1.523566850 0.072927910 -0.195349560 #END data_TH5_00860 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.0419 _cell_length_b 21.395 _cell_length_c 18.0531 _cell_angle_alpha 90.0 _cell_angle_beta 104.5668 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.336178710 0.600586230 0.188225690 C2 C 0.412717700 0.772467200 0.316189630 C3 C 0.485182420 0.584189880 0.083745000 C4 C 0.627123860 0.579433570 0.066151300 C5 C 0.486187580 0.668892740 0.287789600 C6 C 0.762393390 0.584811840 0.124290300 C7 C 0.277446530 0.767088710 0.258053200 C8 C 0.755862920 0.594953950 0.200083150 C9 C 0.350333760 0.550896840 0.250462600 C10 C 0.246723610 0.712169060 0.214605090 C11 C 0.586523690 0.610540600 0.295824970 C12 C 0.615291130 0.599592600 0.216944240 C13 C 0.276533890 0.462123530 0.314688180 C14 C 0.479777080 0.594203330 0.158700370 C15 C 0.246105830 0.504196430 0.253229310 C16 C 0.350673750 0.663504940 0.229546800 C17 C 0.517412020 0.722931540 0.330942610 C18 C 0.516774270 0.514961870 0.369571570 C19 C 0.485845180 0.556285950 0.308708500 C20 C 0.411797370 0.467504030 0.372829960 C21 C 0.342066260 0.376247260 0.441747750 C22 C 0.193888320 0.370354550 0.378057330 C23 C 0.195367740 0.873594740 0.284617950 C24 C 0.343560680 0.879489030 0.348300360 C25 C 0.920605840 0.569858050 0.031610000 C26 C 0.772422970 0.563971360 -0.032079920 N1 N 0.639011780 0.569366620 -0.008436080 N2 N 0.901047510 0.579786120 0.104186370 N3 N 0.175359380 0.414213290 0.320253710 N4 N 0.437382640 0.424637730 0.432884580 N5 N 0.176563070 0.817526030 0.245359180 N6 N 0.438594620 0.827942850 0.357981590 O1 O 0.100702090 0.330113520 0.378840600 O2 O 0.372340730 0.340908900 0.495584650 O3 O 0.102401840 0.915220050 0.270211280 O4 O 0.374067410 0.926027720 0.386942870 O5 O 1.044996440 0.566047380 0.018723190 O6 O 0.773356860 0.555262670 -0.098030380 H1 H 0.230994980 0.596405250 0.143019570 H2 H 0.381147160 0.579956510 0.038313460 H3 H 0.861254190 0.599050500 0.244661920 H4 H 0.141672980 0.708483550 0.169730260 H5 H 0.691703580 0.614726020 0.341032750 H6 H 0.141056590 0.499622620 0.208516590 H7 H 0.621785970 0.727571430 0.376080260 H8 H 0.621141840 0.518718990 0.414875670 H9 H 0.078390230 0.814326270 0.203567330 H10 H 0.535796250 0.832512370 0.400150500 H11 H 0.534574480 0.427932730 0.475294260 H12 H 0.077185750 0.409742380 0.278695850 H13 H 0.542305400 0.565394400 -0.051035600 H14 H 0.999706780 0.583574130 0.145555400 #END data_TH5_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,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 10.639 _cell_length_b 22.5052 _cell_length_c 28.0057 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.558265050 0.693630560 0.901067340 C2 C 0.506122340 0.874333430 0.947468160 C3 C 0.762253630 0.669140600 0.853689740 C4 C 0.893923730 0.667960230 0.853001910 C5 C 0.600411080 0.777547420 0.954176000 C6 C 0.962131730 0.687065580 0.892981300 C7 C 0.437911100 0.855228180 0.907490170 C8 C 0.898741160 0.707372940 0.933689620 C9 C 0.529130090 0.657558640 0.945972360 C10 C 0.451283510 0.796854210 0.890842650 C11 C 0.684497750 0.728989850 0.975057950 C12 C 0.768771630 0.708392410 0.934065000 C13 C 0.429938440 0.582107240 0.993734300 C14 C 0.700440350 0.689251390 0.894013700 C15 C 0.445849070 0.610598360 0.949658520 C16 C 0.532078990 0.758407910 0.914125060 C17 C 0.587778250 0.835085290 0.970842930 C18 C 0.582323340 0.648832060 1.029659760 C19 C 0.597457690 0.676699710 0.986024680 C20 C 0.498139060 0.601214820 1.033714500 C21 C 0.399098990 0.524332220 1.084815490 C22 C 0.324384790 0.503402090 1.041019290 C23 C 0.337505910 0.954095770 0.898711160 C24 C 0.412238420 0.975026780 0.942503450 C25 C 1.164762870 0.666030090 0.852572870 C26 C 1.090043500 0.645105400 0.808775580 N1 N 0.960853770 0.648119970 0.813280520 N2 N 1.092982490 0.685130520 0.890725460 N3 N 0.347237020 0.534569520 0.999401040 N4 N 0.479348510 0.571585350 1.076849120 N5 N 0.357774610 0.895769190 0.885346620 N6 N 0.489900220 0.932777070 0.962791770 O1 O 0.251018360 0.462562100 1.043089260 O2 O 0.387994220 0.500922610 1.123370170 O3 O 0.266249160 0.986574650 0.877635480 O4 O 0.403255320 1.024945790 0.957908750 O5 O 1.278214000 0.665700200 0.853339330 O6 O 1.141243250 0.627348070 0.773051070 H1 H 0.505225860 0.678775800 0.869980840 H2 H 0.710343670 0.654251180 0.822553140 H3 H 0.952432630 0.722065460 0.964448380 H4 H 0.398049440 0.782511210 0.859863430 H5 H 0.737531980 0.743848800 1.006144390 H6 H 0.392597290 0.595459580 0.918929140 H7 H 0.640142910 0.850320310 1.001760990 H8 H 0.634659920 0.663276720 1.060828670 H9 H 0.307888990 0.882612300 0.856434220 H10 H 0.538538130 0.947214170 0.991616300 H11 H 0.527945070 0.584881370 1.106036060 H12 H 0.297322220 0.520274050 0.970847140 H13 H 0.912881030 0.634190720 0.784135400 H14 H 1.143521190 0.698787680 0.919322770 #END data_TH5_00862 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 26.1606 _cell_length_b 26.1606 _cell_length_c 26.1606 _cell_angle_alpha 118.9784 _cell_angle_beta 118.9784 _cell_angle_gamma 118.9784 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.062272350 0.677704860 0.835837370 C2 C 0.377589070 0.882408270 0.979281780 C3 C 0.165725680 0.777980330 1.029063710 C4 C 0.293287560 0.914358860 1.191669480 C5 C 0.311960880 0.903870050 1.010609300 C6 C 0.441351090 1.081669700 1.326999310 C7 C 0.229524150 0.715096800 0.843949140 C8 C 0.462009840 1.112777420 1.299866150 C9 C 0.024573480 0.700083400 0.801397970 C10 C 0.122254200 0.642097150 0.791947000 C11 C 0.336296390 0.987349670 1.086294080 C12 C 0.335483170 0.977435330 1.138978520 C13 C -0.147063570 0.617133950 0.644538180 C14 C 0.187150440 0.809821670 1.003403290 C15 C -0.134557070 0.575296330 0.655962210 C16 C 0.163630410 0.736257650 0.875034780 C17 C 0.418543830 0.976901430 1.062757590 C18 C 0.161717940 0.910083360 0.926750510 C19 C 0.172903880 0.867695210 0.936969490 C20 C 0.000997460 0.784440690 0.779861570 C21 C -0.168988320 0.706774630 0.624518290 C22 C -0.331183310 0.523495780 0.476274760 C23 C 0.290222860 0.685130110 0.805298270 C24 C 0.452432820 0.868421460 0.953562300 C25 C 0.557707490 1.197260430 1.527405750 C26 C 0.395515490 1.013979170 1.379160060 N1 N 0.278114120 0.889333580 1.224454340 N2 N 0.564934760 1.213437790 1.486607720 N3 N -0.304261250 0.496252100 0.500870110 N4 N -0.017444790 0.820349210 0.763009540 N5 N 0.193769150 0.625805450 0.764583450 N6 N 0.480582370 0.949904280 1.026730580 O1 O -0.471855530 0.411781530 0.347708770 O2 O -0.174532290 0.747758350 0.619467820 O3 O 0.250622390 0.599694060 0.730230870 O4 O 0.547984860 0.935697990 1.002031620 O5 O 0.670420630 1.318047020 1.669255340 O6 O 0.373108250 0.982069270 1.397504760 H1 H -0.052858070 0.547607570 0.730606740 H2 H 0.051594320 0.648943930 0.925168820 H3 H 0.577116640 1.242775040 1.405493470 H4 H 0.007941330 0.512483080 0.687044330 H5 H 0.451429050 1.117445550 1.191522450 H6 H -0.249963470 0.445399830 0.550484240 H7 H 0.533461940 1.106318560 1.167371560 H8 H 0.275542840 1.039214200 1.030782220 H9 H 0.087277090 0.504839970 0.666643220 H10 H 0.587943040 1.070587030 1.124256490 H11 H 0.088337010 0.940618190 0.859693940 H12 H -0.412320470 0.374880480 0.402102790 H13 H 0.171907320 0.769208280 1.127981870 H14 H 0.672562190 1.334951490 1.585583520 #END data_TH5_00863 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 22.6451 _cell_length_b 11.1355 _cell_length_c 21.3983 _cell_angle_alpha 90.0 _cell_angle_beta 62.0721 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.649634380 0.310537040 0.607667790 C2 C 0.611581090 0.552443510 0.473670390 C3 C 0.772158200 0.238560420 0.563284390 C4 C 0.838821740 0.269701220 0.542083800 C5 C 0.651584990 0.508588010 0.557363300 C6 C 0.856591570 0.390523010 0.541170770 C7 C 0.593809020 0.431624020 0.474584870 C8 C 0.807716910 0.480330300 0.561455190 C9 C 0.613509650 0.370146400 0.680345140 C10 C 0.605078300 0.348979260 0.517242230 C11 C 0.682520780 0.534144530 0.605977570 C12 C 0.742040640 0.448806110 0.582303490 C13 C 0.538915320 0.384485410 0.805161630 C14 C 0.724238490 0.327765710 0.583219540 C15 C 0.567644010 0.316836530 0.742680860 C16 C 0.633782380 0.387549460 0.558278260 C17 C 0.640640430 0.590750790 0.515413350 C18 C 0.603195510 0.558607170 0.740853530 C19 C 0.631309490 0.491188140 0.679430400 C20 C 0.556681170 0.505308990 0.804248250 C21 C 0.480629570 0.525739950 0.932863120 C22 C 0.461166050 0.393384070 0.933863170 C23 C 0.551728080 0.471180210 0.388370190 C24 C 0.571202590 0.603532980 0.387363370 C25 C 0.975536570 0.336328580 0.498705740 C26 C 0.956071180 0.203973660 0.499700570 N1 N 0.889070920 0.183346850 0.521473280 N2 N 0.923494050 0.417394780 0.519703240 N3 N 0.492445250 0.335145720 0.869404140 N4 N 0.526858560 0.569200620 0.867634080 N5 N 0.565037390 0.397490060 0.432222620 N6 N 0.599458720 0.631535370 0.430455830 O1 O 0.421302690 0.344307690 0.987405230 O2 O 0.456990510 0.586923970 0.985574120 O3 O 0.526582600 0.434764350 0.353179180 O4 O 0.562289570 0.677380770 0.351327120 O5 O 1.032412240 0.366707500 0.480755700 O6 O 0.996730650 0.124083690 0.482572420 H1 H 0.635815680 0.216590370 0.608377410 H2 H 0.758929440 0.144763570 0.563804020 H3 H 0.822000770 0.573591240 0.560557460 H4 H 0.591138610 0.255653060 0.517562680 H5 H 0.696337230 0.628093350 0.605264620 H6 H 0.553547790 0.223371240 0.743962540 H7 H 0.654210930 0.684482520 0.514322110 H8 H 0.616604090 0.652203990 0.740720690 H9 H 0.551936150 0.310533860 0.432331690 H10 H 0.612030190 0.719073410 0.429240440 H11 H 0.539195700 0.656544170 0.867802660 H12 H 0.479117680 0.247991770 0.870889900 H13 H 0.876999910 0.095713610 0.521849620 H14 H 0.937086850 0.504258210 0.518768510 #END data_TH5_00864 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 21.4139 _cell_length_b 18.8245 _cell_length_c 21.9603 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.464327140 0.327697050 0.933583760 C2 C 0.608673710 0.450193370 0.846430540 C3 C 0.352198860 0.381028110 0.935075090 C4 C 0.300932650 0.405818820 0.901597590 C5 C 0.519342230 0.372776230 0.843980110 C6 C 0.302848230 0.405643740 0.837790820 C7 C 0.606760030 0.450366850 0.910236730 C8 C 0.356032600 0.380679880 0.807394970 C9 C 0.473491210 0.253430830 0.906888920 C10 C 0.560756250 0.411419100 0.940968060 C11 C 0.467873140 0.327373400 0.815495450 C12 C 0.406423980 0.356309870 0.840788970 C13 C 0.487773440 0.126686980 0.907495630 C14 C 0.404504430 0.356483940 0.904711070 C15 C 0.479612500 0.190683820 0.939096720 C16 C 0.517424030 0.372951290 0.907901620 C17 C 0.564586680 0.411070800 0.813286020 C18 C 0.483452680 0.190333270 0.811418300 C19 C 0.475412630 0.253255300 0.842966750 C20 C 0.489693460 0.126511900 0.843689310 C21 C 0.504497560 -0.004140020 0.841328230 C22 C 0.502396520 -0.003947880 0.911225400 C23 C 0.698760630 0.530162750 0.915749160 C24 C 0.700853560 0.529978040 0.845850880 C25 C 0.196185630 0.456508920 0.831595600 C26 C 0.194089250 0.456705960 0.901493580 N1 N 0.247084170 0.431131500 0.929933120 N2 N 0.250794960 0.430793700 0.806330870 N3 N 0.494174750 0.061969600 0.937733300 N4 N 0.497896520 0.061631000 0.814130820 N5 N 0.651536730 0.490029780 0.941357410 N6 N 0.655247270 0.489688740 0.817756570 O1 O 0.507599170 -0.057813220 0.940623780 O2 O 0.511439450 -0.058166680 0.812494640 O3 O 0.735919450 0.563177850 0.945884940 O4 O 0.739751070 0.562846110 0.817752350 O5 O 0.152985650 0.477452030 0.801177860 O6 O 0.149145200 0.477820040 0.929310510 H1 H 0.462839360 0.327833380 0.983198130 H2 H 0.350238510 0.381388570 0.984454160 H3 H 0.357038700 0.380773040 0.757987740 H4 H 0.559685100 0.411912060 0.990372250 H5 H 0.469365210 0.327240080 0.765881180 H6 H 0.478191950 0.190235850 0.988492930 H7 H 0.566481560 0.411290750 0.763903860 H8 H 0.485005680 0.189614580 0.762028230 H9 H 0.650747620 0.490664670 0.987450060 H10 H 0.657218560 0.490077090 0.771695570 H11 H 0.499374640 0.060663850 0.768058410 H12 H 0.492887610 0.061256740 0.983814510 H13 H 0.245018050 0.431595060 0.975989760 H14 H 0.251491810 0.430997030 0.760233790 #END data_TH5_00865 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 31.5922 _cell_length_b 10.3673 _cell_length_c 15.4294 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.138037390 0.783031310 0.524106350 C2 C 0.194252760 0.628668110 0.756160340 C3 C 0.133963240 0.632381340 0.389424460 C4 C 0.118941860 0.516965880 0.353542720 C5 C 0.136736880 0.650165020 0.655031510 C6 C 0.094431320 0.432677280 0.403823470 C7 C 0.218762830 0.712959370 0.705882300 C8 C 0.084917690 0.463714040 0.490039060 C9 C 0.097182140 0.844896490 0.557113390 C10 C 0.202041400 0.766025880 0.629699100 C11 C 0.092675680 0.627037080 0.617162780 C12 C 0.099872170 0.577820270 0.524941470 C13 C 0.045142830 1.011636790 0.577102680 C14 C 0.124426300 0.662262450 0.474569280 C15 C 0.083639440 0.969707720 0.541878430 C16 C 0.161291530 0.734606230 0.604661310 C17 C 0.152994230 0.597353500 0.730311240 C18 C 0.034595120 0.801050590 0.642499410 C19 C 0.072627820 0.760457450 0.607487900 C20 C 0.020633580 0.927352240 0.627388320 C21 C -0.034155990 1.095272330 0.650337510 C22 C -0.007306420 1.187603860 0.595254320 C23 C 0.279193180 0.694768270 0.807781540 C24 C 0.252344400 0.602419830 0.862855800 C25 C 0.087641750 0.278945540 0.281432900 C26 C 0.114494970 0.371275820 0.226354450 N1 N 0.127637940 0.482207830 0.268085710 N2 N 0.080158380 0.318927900 0.365486290 N3 N 0.030032730 1.136417400 0.563736540 N4 N -0.017444540 0.973146750 0.661150240 N5 N 0.259642500 0.741424800 0.734051130 N6 N 0.212162000 0.578150530 0.831450440 O1 O -0.018262170 1.297065650 0.580797690 O2 O -0.067483720 1.127804650 0.681758090 O3 O 0.314844850 0.724077210 0.827911710 O4 O 0.265629350 0.554778320 0.928863890 O5 O 0.074145180 0.178649490 0.252856700 O6 O 0.123374480 0.347897330 0.151893040 H1 H 0.157096610 0.848572910 0.485011450 H2 H 0.152910690 0.696963160 0.349943760 H3 H 0.065919510 0.397795370 0.528404320 H4 H 0.221280380 0.831173950 0.591242770 H5 H 0.073618900 0.561495320 0.656262560 H6 H 0.102372840 1.035721260 0.503043610 H7 H 0.134284950 0.532007650 0.769700560 H8 H 0.015383190 0.736573370 0.681518980 H9 H 0.277721850 0.802156470 0.698415050 H10 H 0.194842940 0.517134900 0.868425430 H11 H -0.035489350 0.913385960 0.697591920 H12 H 0.047388480 1.198390680 0.527561210 H13 H 0.145306970 0.542103280 0.230977940 H14 H 0.062423590 0.257094640 0.400993070 #END data_TH5_00866 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 21.1758 _cell_length_b 13.2977 _cell_length_c 9.6978 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.058950280 0.809751860 0.171835580 C2 C -0.036616730 0.846122800 0.560485090 C3 C 0.142960500 0.944120180 0.105254360 C4 C 0.199761770 0.992455330 0.138442690 C5 C 0.053283960 0.799088080 0.423267170 C6 C 0.232669820 0.965669980 0.258369630 C7 C -0.069525760 0.872904760 0.440559760 C8 C 0.208810060 0.890523900 0.345235530 C9 C 0.078692100 0.699187600 0.173528170 C10 C -0.040681620 0.862608810 0.311287510 C11 C 0.119853030 0.760179740 0.393787550 C12 C 0.152714840 0.843205060 0.311707580 C13 C 0.088572780 0.529698280 0.089579610 C14 C 0.119747970 0.870037420 0.191562380 C15 C 0.067135800 0.628556560 0.071938250 C16 C 0.020316120 0.825920690 0.303125090 C17 C 0.025171770 0.809013590 0.551269100 C18 C 0.132979450 0.574954180 0.311920510 C19 C 0.111657680 0.672352260 0.293674150 C20 C 0.121476840 0.502910520 0.209509850 C21 C 0.133207900 0.326956640 0.128584610 C22 C 0.097160910 0.356300640 -0.002791610 C23 C -0.163739450 0.922619840 0.576387040 C24 C -0.127686320 0.893289610 0.707763390 C25 C 0.316676650 1.090623490 0.209249110 C26 C 0.280624430 1.119971320 0.077879450 N1 N 0.225231670 1.067614310 0.055043010 N2 N 0.288978670 1.015729220 0.287358630 N3 N 0.078191310 0.455609120 -0.009591960 N4 N 0.141929350 0.403716420 0.222733660 N5 N -0.130894220 0.909489750 0.454578300 N6 N -0.067147190 0.857601230 0.686888620 O1 O 0.086338630 0.296395350 -0.093293400 O2 O 0.152426320 0.242609550 0.147522270 O3 O -0.217014040 0.954826030 0.580107600 O4 O -0.150921040 0.901071590 0.820938050 O5 O 0.365724680 1.130540920 0.241347990 O6 O 0.299632690 1.184346760 0.000536670 H1 H 0.033360410 0.830578630 0.078585470 H2 H 0.117855380 0.965416170 0.012170970 H3 H 0.234652240 0.870354860 0.437827820 H4 H -0.066570230 0.883560940 0.219084810 H5 H 0.145438700 0.739354320 0.487043730 H6 H 0.041709750 0.648513090 -0.021287990 H7 H 0.050231840 0.788493700 0.644737450 H8 H 0.158495320 0.553437200 0.404373900 H9 H -0.155254710 0.929136700 0.368884040 H10 H -0.043975790 0.838574810 0.774399220 H11 H 0.165758510 0.383249760 0.308779120 H12 H 0.054491290 0.473828510 -0.096750020 H13 H 0.201992990 1.087779170 -0.031901760 H14 H 0.313272190 0.997201730 0.373610900 #END data_TH5_00867 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 49.1344 _cell_length_b 13.6965 _cell_length_c 18.929 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.565759620 0.232036740 0.484006930 C2 C 0.489021120 0.383215620 0.474737270 C3 C 0.566032390 0.047643120 0.450772580 C4 C 0.560917840 -0.023863500 0.399522940 C5 C 0.528623030 0.312201660 0.420504170 C6 C 0.551138710 0.003201610 0.332765930 C7 C 0.498800410 0.356154270 0.541494110 C8 C 0.546463110 0.101801050 0.317189550 C9 C 0.585046200 0.300696360 0.444674650 C10 C 0.523668060 0.306786400 0.547593040 C11 C 0.547660950 0.282127480 0.360458940 C12 C 0.551564030 0.171902510 0.368080170 C13 C 0.625073830 0.398407310 0.425835000 C14 C 0.561361370 0.144788610 0.434957370 C15 C 0.609780640 0.335601620 0.468716460 C16 C 0.538419730 0.285089180 0.487381490 C17 C 0.504099050 0.360940660 0.414006630 C18 C 0.590211370 0.389769010 0.335137370 C19 C 0.575249030 0.327813700 0.377797830 C20 C 0.615294040 0.425478230 0.359080260 C21 C 0.656096760 0.527452750 0.336533440 C22 C 0.666809620 0.497800510 0.409661460 C23 C 0.458439930 0.428107220 0.600522420 C24 C 0.447725730 0.457744350 0.527391410 C25 C 0.550216070 -0.169377440 0.293123880 C26 C 0.560926680 -0.199026770 0.366255620 N1 N 0.565274930 -0.122784870 0.412720190 N2 N 0.546330980 -0.070356890 0.283403230 N3 N 0.650125570 0.435665950 0.447513320 N4 N 0.631180110 0.488109280 0.318200390 N5 N 0.483130620 0.379793690 0.600471050 N6 N 0.464188000 0.432222790 0.471154820 O1 O 0.688312650 0.527026350 0.432129800 O2 O 0.668677000 0.581367920 0.298073360 O3 O 0.446046630 0.446015840 0.654044570 O4 O 0.426404620 0.500333590 0.519985310 O5 O 0.545558780 -0.228822530 0.247613100 O6 O 0.565190150 -0.283174720 0.381676100 H1 H 0.573363270 0.210993850 0.535916060 H2 H 0.573601300 0.025915790 0.502285960 H3 H 0.538890500 0.121974880 0.265350070 H4 H 0.531055370 0.286162170 0.599519810 H5 H 0.540055640 0.303174230 0.308552250 H6 H 0.617535590 0.315095480 0.520305570 H7 H 0.496346800 0.382220560 0.362579180 H8 H 0.582824800 0.411175670 0.283375840 H9 H 0.489931110 0.360725680 0.649037290 H10 H 0.456863740 0.452231640 0.423305230 H11 H 0.624383850 0.508301930 0.269868590 H12 H 0.657452250 0.416770420 0.495596890 H13 H 0.572329920 -0.143448810 0.460696610 H14 H 0.539265350 -0.051932000 0.234962040 #END data_TH5_00868 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.1031 _cell_length_b 27.054 _cell_length_c 21.3943 _cell_angle_alpha 90.0 _cell_angle_beta 55.5713 _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 0.317158450 0.563323400 0.505944040 C2 C 0.060471830 0.609150120 0.598158120 C3 C 0.438781590 0.613692600 0.392395650 C4 C 0.479122250 0.659490010 0.364745730 C5 C 0.194870110 0.617726720 0.582518180 C6 C 0.448546900 0.701134480 0.412008140 C7 C 0.091045130 0.567504970 0.550898450 C8 C 0.377597540 0.697025420 0.486968920 C9 C 0.318250130 0.557026310 0.576392680 C10 C 0.174131290 0.550966170 0.519333370 C11 C 0.260570960 0.640395410 0.593413770 C12 C 0.338162140 0.651685400 0.513798420 C13 C 0.342240620 0.516104490 0.662523600 C14 C 0.368793840 0.609965440 0.466451030 C15 C 0.345434770 0.515914740 0.595458090 C16 C 0.225499560 0.576007020 0.535171570 C17 C 0.112950520 0.634301310 0.613905690 C18 C 0.284244290 0.599243690 0.690036170 C19 C 0.287616550 0.598745320 0.623742350 C20 C 0.311659950 0.557747240 0.709788870 C21 C 0.334966500 0.517517760 0.800776910 C22 C 0.368463430 0.471899240 0.749001200 C23 C -0.046066090 0.556708670 0.564821590 C24 C -0.079555920 0.602332660 0.616587820 C25 C 0.560824670 0.754135440 0.309377390 C26 C 0.594314610 0.708516270 0.257601470 N1 N 0.549864480 0.665278870 0.290577280 N2 N 0.490635390 0.745950150 0.382130100 N3 N 0.368849650 0.475650740 0.684389970 N4 N 0.309607170 0.556318400 0.775951330 N5 N 0.036642540 0.543625980 0.536771910 N6 N -0.022584550 0.624295490 0.628325480 O1 O 0.392639670 0.435463580 0.764075170 O2 O 0.331250330 0.519090570 0.858978480 O3 O -0.089336410 0.534062610 0.549945770 O4 O -0.150723700 0.617700830 0.644832270 O5 O 0.593822780 0.794206040 0.287630060 O6 O 0.655209170 0.710580890 0.192715330 H1 H 0.340930840 0.530941320 0.469195230 H2 H 0.462959740 0.581682830 0.355342000 H3 H 0.354436450 0.729490870 0.523085690 H4 H 0.197180100 0.518689800 0.482819200 H5 H 0.236792370 0.672776890 0.630163770 H6 H 0.369218130 0.483490090 0.559265880 H7 H 0.088662450 0.666498700 0.650565090 H8 H 0.260680770 0.631290990 0.727021500 H9 H 0.057829910 0.513494660 0.502750530 H10 H -0.045550420 0.654313470 0.662555150 H11 H 0.287686940 0.586119420 0.810652060 H12 H 0.391086130 0.445306250 0.650831560 H13 H 0.572667540 0.635535760 0.255769730 H14 H 0.469286470 0.776351680 0.415583720 #END data_TH5_00869 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 22.0186 _cell_length_b 12.4731 _cell_length_c 37.4325 _cell_angle_alpha 90.0 _cell_angle_beta 164.4485 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.096049130 0.367847720 0.930537730 C2 C -0.156914230 0.286541470 0.682771200 C3 C 0.138689230 0.213069760 1.000848320 C4 C 0.239045560 0.114655040 1.066402280 C5 C 0.137908650 0.293757070 0.894136830 C6 C 0.389349120 0.065701570 1.127608840 C7 C -0.307215690 0.335497890 0.621564900 C8 C 0.439447870 0.115109880 1.123321870 C9 C 0.303140660 0.437130000 1.039645910 C10 C -0.233859110 0.363660630 0.697477440 C11 C 0.374216620 0.277248930 1.043812300 C12 C 0.339642070 0.212236150 1.058405110 C13 C 0.548046740 0.590951880 1.181693030 C14 C 0.189070370 0.261279150 0.997090250 C15 C 0.349396950 0.537867100 1.079462160 C16 C -0.012665590 0.342799620 0.832819650 C17 C 0.066908970 0.265696440 0.819957120 C18 C 0.650147350 0.439916720 1.201929000 C19 C 0.453712970 0.388090180 1.100960360 C20 C 0.698342920 0.542002570 1.242893600 C21 C 0.957829830 0.698260010 1.392185230 C22 C 0.793182720 0.751883480 1.325139310 C23 C -0.618135420 0.330373190 0.400832790 C24 C -0.453489750 0.276733580 0.467880530 C25 C 0.447843620 -0.087742260 1.201883970 C26 C 0.283177650 -0.034119570 1.134825240 N1 N 0.194079980 0.062646000 1.073118790 N2 N 0.485235100 -0.032184890 1.191682270 N3 N 0.602764040 0.692554270 1.225611360 N4 N 0.893905940 0.597733560 1.344162470 N5 N -0.528307680 0.354724690 0.484848330 N6 N -0.237148770 0.259898290 0.603414830 O1 O 0.828780000 0.839709420 1.357647110 O2 O 1.130614590 0.741403490 1.480565090 O3 O -0.812133070 0.349648670 0.282969480 O4 O -0.510323680 0.251308410 0.405874140 O5 O 0.537579590 -0.172488900 1.259248920 O6 O 0.235706220 -0.074196510 1.136309260 H1 H -0.020825600 0.405913850 0.882942830 H2 H 0.022573480 0.250291940 0.953790460 H3 H 0.556024710 0.076538240 1.171018970 H4 H -0.351569350 0.401521610 0.649122450 H5 H 0.491078670 0.239183240 1.091397940 H6 H 0.234177900 0.576467640 1.032739800 H7 H 0.181904000 0.227769550 0.866364870 H8 H 0.767617960 0.402733360 1.249957050 H9 H -0.638792790 0.390034330 0.439251950 H10 H -0.130560770 0.224493960 0.646216410 H11 H 1.004068160 0.563403460 1.389303310 H12 H 0.495843860 0.728925350 1.182350530 H13 H 0.085844810 0.097017220 1.029361230 H14 H 0.594098380 -0.068510280 1.236336880 #END data_TH5_00870 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 40.4464 _cell_length_b 13.9368 _cell_length_c 12.1211 _cell_angle_alpha 90.0 _cell_angle_beta 87.1494 _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 0.335803230 1.285355860 0.079797060 C2 C 0.278930090 1.544073200 0.047529450 C3 C 0.343785770 1.176226920 -0.093737920 C4 C 0.355796050 1.167133450 -0.203678170 C5 C 0.328736850 1.451115120 0.019140900 C6 C 0.371278920 1.245178830 -0.257822720 C7 C 0.263447470 1.466030280 0.101677110 C8 C 0.374766760 1.332399880 -0.202084880 C9 C 0.366569480 1.319948110 0.136405940 C10 C 0.280804600 1.380057210 0.114487850 C11 C 0.364457300 1.429796660 -0.020408690 C12 C 0.362840810 1.340755850 -0.093587080 C13 C 0.407911680 1.322535200 0.272340610 C14 C 0.347330560 1.262568780 -0.039343960 C15 C 0.379323320 1.282202190 0.230870770 C16 C 0.313226070 1.372930190 0.073384030 C17 C 0.311786910 1.536229130 0.006135590 C18 C 0.410303150 1.438379360 0.122534660 C19 C 0.382079810 1.398137010 0.082166200 C20 C 0.423393350 1.400584480 0.218201380 C21 C 0.466734070 1.406896810 0.355776460 C22 C 0.449773880 1.321399360 0.415085900 C23 C 0.211385110 1.558204650 0.133495600 C24 C 0.228344920 1.643695960 0.074169150 C25 C 0.380720620 1.150467400 -0.429759400 C26 C 0.363757330 1.064974070 -0.370448690 N1 N 0.352858970 1.081738250 -0.262305060 N2 N 0.382850870 1.232922760 -0.367191520 N3 N 0.421786990 1.287249820 0.367232170 N4 N 0.451776560 1.438445500 0.262358460 N5 N 0.230735090 1.477024900 0.141537370 N6 N 0.260727830 1.628207200 0.036654910 O1 O 0.460299540 1.286856240 0.497669000 O2 O 0.491392600 1.443571160 0.388937050 O3 O 0.183129560 1.562194160 0.170291990 O4 O 0.214217870 1.718906420 0.061526940 O5 O 0.391372050 1.145443870 -0.524404230 O6 O 0.360273000 0.988725830 -0.415683100 H1 H 0.323763690 1.224671680 0.121900090 H2 H 0.331840250 1.115371060 -0.052579360 H3 H 0.386790470 1.392375740 -0.244756210 H4 H 0.268589520 1.320070680 0.156531470 H5 H 0.376494700 1.490485250 -0.062509700 H6 H 0.367529040 1.221795010 0.273406570 H7 H 0.323543190 1.597073460 -0.035645830 H8 H 0.422477580 1.498810670 0.081251700 H9 H 0.219225540 1.421284250 0.180831320 H10 H 0.271578870 1.685178820 -0.002262830 H11 H 0.463231310 1.494821240 0.224161130 H12 H 0.410879620 1.230909110 0.407233850 H13 H 0.341729830 1.024750720 -0.224299910 H14 H 0.394086550 1.288648990 -0.407382420 #END data_TH5_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 12.1561 _cell_length_b 21.3699 _cell_length_c 11.7637 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.121862550 0.913558030 0.611485210 C2 C -0.228101860 0.883350730 0.623412700 C3 C 0.191847830 1.028193580 0.630343860 C4 C 0.197004120 1.082730270 0.696259640 C5 C -0.053514260 0.904207400 0.711885530 C6 C 0.145715140 1.084723700 0.802927640 C7 C -0.176813770 0.881354990 0.516745730 C8 C 0.089213570 1.032183310 0.843789670 C9 C 0.166506060 0.864450800 0.693940800 C10 C -0.063086000 0.890873550 0.507916090 C11 C 0.026939860 0.917246930 0.808896960 C12 C 0.084525030 0.978548960 0.778178620 C13 C 0.279900280 0.779105520 0.757543910 C14 C 0.135908620 0.976551530 0.671318820 C15 C 0.248371310 0.821144200 0.672133260 C16 C -0.002133620 0.902209590 0.605025570 C17 C -0.165718020 0.894865820 0.721366700 C18 C 0.145733670 0.825127700 0.885574580 C19 C 0.115121830 0.866446000 0.800800690 C20 C 0.228606770 0.781095620 0.864209120 C21 C 0.343097490 0.693222970 0.934765160 C22 C 0.399284560 0.691041420 0.817916660 C23 C -0.354372040 0.859748950 0.420559650 C24 C -0.410558600 0.861940970 0.537409580 C25 C 0.206262580 1.194270130 0.833613140 C26 C 0.262440190 1.192087980 0.716758390 N1 N 0.252285910 1.136083180 0.658975120 N2 N 0.152930850 1.139945470 0.865604470 N3 N 0.361933230 0.734538260 0.740032070 N4 N 0.262566790 0.738391910 0.946657260 N5 N -0.242067760 0.869757780 0.421580760 N6 N -0.341418160 0.873618260 0.628209680 O1 O 0.470972820 0.653807020 0.796273720 O2 O 0.367989280 0.657813580 1.010475630 O3 O -0.405291480 0.849946050 0.334271760 O4 O -0.508290210 0.853972030 0.548471220 O5 O 0.208845850 1.240379020 0.892845460 O6 O 0.311817530 1.236380970 0.678629530 H1 H 0.161741360 0.912006840 0.528542240 H2 H 0.231835320 1.027138470 0.547887530 H3 H 0.049790320 1.034216120 0.926475410 H4 H -0.024188420 0.889234690 0.424936170 H5 H -0.012946600 0.918796700 0.891836070 H6 H 0.288600390 0.819210730 0.589854940 H7 H -0.206224980 0.896311800 0.803532300 H8 H 0.106547700 0.826274840 0.968436940 H9 H -0.206185470 0.868175740 0.343968460 H10 H -0.379610160 0.874923570 0.704653140 H11 H 0.226281800 0.739265240 1.024106670 H12 H 0.399720030 0.732532390 0.663423660 H13 H 0.289714230 1.135350660 0.582104050 H14 H 0.116295900 1.142090330 0.942795810 #END data_TH5_00872 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.8751 _cell_length_b 10.855 _cell_length_c 17.0733 _cell_angle_alpha 90.0 _cell_angle_beta 90.9824 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.137577630 0.557709970 0.152413640 C2 C 0.155815240 0.732579670 0.376749550 C3 C 0.139665380 0.318102460 0.148323130 C4 C 0.122512860 0.206585120 0.173920430 C5 C 0.113846500 0.622655840 0.281450490 C6 C 0.088659800 0.207023520 0.225257610 C7 C 0.189667710 0.732145760 0.325412320 C8 C 0.071924770 0.318979350 0.251052950 C9 C 0.098906010 0.623289250 0.118517210 C10 C 0.185466190 0.676497960 0.251640270 C11 C 0.074925430 0.558522560 0.247424870 C12 C 0.089044350 0.428619450 0.225502980 C13 C 0.057361650 0.735028340 0.023437610 C14 C 0.122958060 0.428180230 0.174071760 C15 C 0.095238220 0.678463320 0.045708460 C16 C 0.147760440 0.622218350 0.230021070 C17 C 0.117724000 0.677368800 0.354370220 C18 C 0.027498680 0.679353580 0.148437700 C19 C 0.064992040 0.623732850 0.169948100 C20 C 0.023509520 0.735474840 0.074776220 C21 C -0.020898740 0.850659470 -0.020829050 C22 C 0.016185330 0.850174200 -0.077067180 C23 C 0.234509920 0.845457520 0.421235680 C24 C 0.197426590 0.845922940 0.477477300 C25 C 0.086624800 -0.021371720 0.227522830 C26 C 0.123711730 -0.021851780 0.171289820 N1 N 0.138166330 0.093085410 0.149771230 N2 N 0.072588920 0.093933860 0.249219300 N3 N 0.051999420 0.791946810 -0.049252810 N4 N -0.013576740 0.792815740 0.050199200 N5 N 0.226971740 0.788142950 0.350105300 N6 N 0.161393910 0.788993190 0.449549590 O1 O 0.013963310 0.897530380 -0.140981320 O2 O -0.054018000 0.898400460 -0.037896180 O3 O 0.267804510 0.892073470 0.438382110 O4 O 0.199827560 0.892912990 0.541483690 O5 O 0.071010140 -0.115488020 0.250888890 O6 O 0.138998360 -0.116368110 0.147812400 H1 H 0.163901160 0.557372060 0.112496120 H2 H 0.165868440 0.316743170 0.108579860 H3 H 0.045717570 0.318297620 0.290793700 H4 H 0.211865520 0.676664780 0.212339810 H5 H 0.048603660 0.558866210 0.287346400 H6 H 0.121252400 0.678632130 0.005528790 H7 H 0.091711030 0.678216250 0.394549130 H8 H 0.001102540 0.680215130 0.187742150 H9 H 0.251694740 0.788561880 0.313662290 H10 H 0.137225470 0.790029780 0.487253370 H11 H -0.038298410 0.793873690 0.086640410 H12 H 0.076171080 0.792373050 -0.086954240 H13 H 0.162614060 0.091299890 0.112707220 H14 H 0.048140800 0.092779910 0.286292350 #END data_TH5_00873 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.1586 _cell_length_b 19.9875 _cell_length_c 28.3793 _cell_angle_alpha 90.0 _cell_angle_beta 149.2246 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.740536070 0.920467140 0.231892820 C2 C 0.734237380 1.107494870 0.154336610 C3 C 1.107035620 0.879813580 0.400510570 C4 C 1.281377650 0.892495940 0.494642780 C5 C 0.743938270 1.042686370 0.229295680 C6 C 1.287708520 0.951568800 0.523563390 C7 C 0.727898750 1.048422980 0.125413070 C8 C 1.119707730 0.998021870 0.458382300 C9 C 0.550165460 0.927184170 0.195541400 C10 C 0.729620910 0.986149290 0.148721500 C11 C 0.752251870 1.029794860 0.285415850 C12 C 0.948252210 0.985110470 0.365614880 C13 C 0.220335350 0.895884390 0.112478430 C14 C 0.941907860 0.925930180 0.336641970 C15 C 0.383485970 0.882126520 0.139901890 C16 C 0.737593490 0.983507590 0.200321880 C17 C 0.742300260 1.104357680 0.206598320 C18 C 0.396138430 1.000335740 0.197763410 C19 C 0.556502370 0.986365020 0.224511230 C20 C 0.226656600 0.954959040 0.141393190 C21 C -0.113010390 0.925457490 0.057137180 C22 C -0.119939100 0.860744880 0.025459610 C23 C 0.717554120 1.112462110 0.046775170 C24 C 0.724517960 1.177173940 0.078467380 C25 C 1.637954520 0.919879450 0.687781570 C26 C 1.631027240 0.855169880 0.656100180 N1 N 1.451979080 0.847698650 0.561858880 N2 N 1.464245900 0.962131130 0.617882570 N3 N 0.048740650 0.852173750 0.056449460 N4 N 0.060981980 0.966611600 0.112458920 N5 N 0.719973390 1.053906120 0.073549900 N6 N 0.732232900 1.168336210 0.129571570 O1 O -0.263211190 0.820444010 -0.023100140 O2 O -0.250489050 0.939063430 0.034981860 O3 O 0.710479670 1.113112430 0.001663130 O4 O 0.723272190 1.231737180 0.059768860 O5 O 1.785366260 0.932595160 0.768217730 O6 O 1.772678260 0.813976800 0.710141650 H1 H 0.735610110 0.874534620 0.209402870 H2 H 1.103693960 0.833929820 0.378850010 H3 H 1.126174820 1.043596840 0.481497870 H4 H 0.724676940 0.940719800 0.125988870 H5 H 0.757175680 1.075730270 0.307901830 H6 H 0.377074130 0.836251870 0.117136130 H7 H 0.747152550 1.150385020 0.228639510 H8 H 0.399512070 1.045922270 0.219763050 H9 H 0.715321960 1.011677340 0.052163780 H10 H 0.736753080 1.211422940 0.149965420 H11 H 0.063365630 1.009062010 0.132792100 H12 H 0.041981330 0.809308580 0.035012770 H13 H 1.449673360 0.804823120 0.542021960 H14 H 1.471074040 1.004568350 0.639815450 #END data_TH5_00874 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 40.6129 _cell_length_b 16.0926 _cell_length_c 18.8321 _cell_angle_alpha 90.0 _cell_angle_beta 152.1386 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.217873430 0.222211340 0.125942290 C2 C 0.435517300 0.251274840 0.481476990 C3 C 0.189852880 0.123587150 0.178354400 C4 C 0.199388980 0.105138930 0.268614990 C5 C 0.336204390 0.279240580 0.367795450 C6 C 0.241577910 0.156593280 0.391474820 C7 C 0.393328730 0.199823210 0.358616380 C8 C 0.274276520 0.226547960 0.424205230 C9 C 0.191080660 0.311710030 0.078096380 C10 C 0.322115830 0.188145260 0.239743230 C11 C 0.295953950 0.317438850 0.353321790 C12 C 0.264586360 0.244297890 0.334542920 C13 C 0.114763920 0.427344990 -0.092615110 C14 C 0.222319990 0.192751460 0.211459130 C15 C 0.132148220 0.343306510 -0.067972700 C16 C 0.293939810 0.227694390 0.244714370 C17 C 0.406538810 0.291106140 0.485597140 C18 C 0.216572810 0.446270960 0.177872690 C19 C 0.233347160 0.363258650 0.201178640 C20 C 0.156955060 0.478801010 0.030244550 C21 C 0.080260680 0.600398990 -0.139970380 C22 C 0.034043530 0.544031800 -0.274557200 C23 C 0.493720700 0.168603140 0.470031040 C24 C 0.539938950 0.224961090 0.604628810 C25 C 0.219932720 0.068678040 0.456167480 C26 C 0.173720890 0.012308100 0.321586460 N1 N 0.167883540 0.036206860 0.240222090 N2 N 0.249610110 0.135879650 0.478219870 N3 N 0.055956740 0.462330100 -0.237519300 N4 N 0.137689010 0.562008820 0.000479480 N5 N 0.424356280 0.161439960 0.359227840 N6 N 0.506079660 0.261114310 0.597218500 O1 O -0.017706950 0.569749360 -0.403325770 O2 O 0.067007080 0.673072550 -0.156616790 O3 O 0.516750290 0.133257640 0.462379280 O4 O 0.601476090 0.236560830 0.709122970 O5 O 0.229430280 0.054831330 0.536547150 O6 O 0.144723490 -0.048507320 0.289851080 H1 H 0.185069560 0.182202490 0.030410410 H2 H 0.157086640 0.083354090 0.083507540 H3 H 0.306830540 0.265974160 0.519576430 H4 H 0.289915430 0.148184960 0.145162080 H5 H 0.328762130 0.357446970 0.448858180 H6 H 0.099136110 0.304005990 -0.163866070 H7 H 0.439654720 0.330809860 0.581226370 H8 H 0.248882640 0.486635860 0.272193790 H9 H 0.394546950 0.124103140 0.271255280 H10 H 0.537202920 0.298082730 0.686695240 H11 H 0.167648530 0.599932340 0.088067250 H12 H 0.024986070 0.425939500 -0.327371080 H13 H 0.137274070 -0.001538060 0.151893470 H14 H 0.279925660 0.172453050 0.567322580 #END data_TH5_00875 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 26.6577 _cell_length_b 26.6577 _cell_length_c 17.6709 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.099403990 -0.045346790 0.244005200 C2 C 0.102805920 -0.011924380 0.482307730 C3 C 0.043299930 -0.119767290 0.200110310 C4 C -0.004853500 -0.140676780 0.196117050 C5 C 0.063708490 -0.009816690 0.359667270 C6 C -0.045908580 -0.114902800 0.226865340 C7 C 0.143861620 -0.037696520 0.451559900 C8 C -0.038852930 -0.068193270 0.261641000 C9 C 0.091166530 0.006066350 0.207769320 C10 C 0.144715670 -0.049546910 0.374316220 C11 C 0.023423010 0.002353710 0.300912520 C12 C 0.008799870 -0.047829640 0.265339150 C13 C 0.106834000 0.075236590 0.123608850 C14 C 0.049929000 -0.073649740 0.234533910 C15 C 0.119463050 0.027469160 0.150669010 C16 C 0.104837790 -0.035636500 0.328864040 C17 C 0.062559990 0.002026520 0.435845290 C18 C 0.037314560 0.079046420 0.212201940 C19 C 0.050038330 0.031888010 0.238574900 C20 C 0.065781340 0.101012240 0.154360250 C21 C 0.080005870 0.173514130 0.069043990 C22 C 0.124978400 0.145278740 0.035359060 C23 C 0.186089310 -0.041065440 0.576533590 C24 C 0.141111680 -0.012836750 0.610218540 C25 C -0.104296270 -0.182793650 0.188725320 C26 C -0.059321300 -0.211029850 0.155047130 N1 N -0.013605030 -0.187036730 0.162061360 N2 N -0.093134260 -0.137109740 0.221625990 N3 N 0.134099340 0.098511010 0.066157100 N4 N 0.054575250 0.148443130 0.125729340 N5 N 0.183069200 -0.050838460 0.499869640 N6 N 0.103540990 -0.000910520 0.559431020 O1 O 0.150395800 0.162947880 -0.014505290 O2 O 0.067950980 0.214702380 0.047233680 O3 O 0.221455340 -0.053702100 0.614708990 O4 O 0.139002690 -0.001960770 0.676459330 O5 O -0.146329230 -0.199578890 0.186419180 O6 O -0.063883150 -0.251342120 0.124689300 H1 H 0.131328100 -0.065387300 0.220097600 H2 H 0.074828660 -0.140026930 0.176128780 H3 H -0.070885980 -0.048550920 0.285267650 H4 H 0.176676590 -0.069508600 0.351079620 H5 H -0.008499180 0.022394470 0.324825480 H6 H 0.151314670 0.007834280 0.126476470 H7 H 0.030959270 0.021969490 0.460212330 H8 H 0.005608000 0.099318190 0.235620290 H9 H 0.212976520 -0.069461230 0.478476480 H10 H 0.074150670 0.017685310 0.582446560 H11 H 0.025032350 0.167514000 0.147375290 H12 H 0.163851220 0.080357400 0.043396500 H13 H 0.015680380 -0.206096870 0.139612500 H14 H -0.123144410 -0.118943340 0.243577570 #END data_TH5_00876 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 23.2868 _cell_length_b 23.2868 _cell_length_c 23.2868 _cell_angle_alpha 118.0292 _cell_angle_beta 118.0292 _cell_angle_gamma 118.0292 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.922104670 0.776047590 0.124706400 C2 C 0.868983640 0.711818610 0.252536490 C3 C 1.111775580 1.025270970 0.293954500 C4 C 1.253687480 1.169351580 0.427381710 C5 C 0.992324880 0.799132800 0.263471340 C6 C 1.353493930 1.221334300 0.529109930 C7 C 0.769174690 0.659831490 0.150805550 C8 C 1.311492290 1.129291660 0.497518800 C9 C 0.929839490 0.712115260 0.078437690 C10 C 0.781365390 0.677816210 0.105354980 C11 C 1.106817040 0.872251870 0.312976200 C12 C 1.171214890 0.987242750 0.365571910 C13 C 0.870748640 0.565225770 -0.074292270 C14 C 1.071228480 0.935165700 0.263658900 C15 C 0.850637870 0.613301420 -0.048148250 C16 C 0.892337610 0.747054840 0.161559030 C17 C 0.981090390 0.781844400 0.308925660 C18 C 1.050341020 0.717306930 0.155404210 C19 C 1.029822670 0.764187660 0.180347360 C20 C 0.970547350 0.617200200 0.027430710 C21 C 0.914321160 0.468236930 -0.125230010 C22 C 0.804992380 0.411297420 -0.236665200 C23 C 0.637347460 0.567368530 0.134749890 C24 C 0.746692950 0.624330550 0.246203180 C25 C 1.546233370 1.465166760 0.702646630 C26 C 1.436897290 1.408222920 0.591210690 N1 N 1.300158040 1.264703490 0.463379090 N2 N 1.493496750 1.365402190 0.660441680 N3 N 0.793728640 0.465748890 -0.200089160 N4 N 0.987050160 0.566427430 -0.003038250 N5 N 0.659393360 0.590855680 0.097595070 N6 N 0.852729300 0.691550510 0.294652110 O1 O 0.734263050 0.325039910 -0.348128100 O2 O 0.934691980 0.429434960 -0.143845180 O3 O 0.539322470 0.506470400 0.083685210 O4 O 0.739776690 0.610904550 0.288006010 O5 O 1.669391210 1.588550530 0.818731250 O6 O 1.468960970 1.484166620 0.614458560 H1 H 0.844495280 0.735624390 0.045603830 H2 H 1.035354940 0.986107910 0.215957800 H3 H 1.389592890 1.170611050 0.577022090 H4 H 0.703536820 0.637174510 0.026557320 H5 H 1.184420310 0.912670210 0.392077490 H6 H 0.773110150 0.572390980 -0.127596650 H7 H 1.057782240 0.821680500 0.387622350 H8 H 1.127322350 0.756863050 0.233444870 H9 H 0.586498600 0.552730810 0.024055020 H10 H 0.923992690 0.728519340 0.368047330 H11 H 1.058730720 0.602990930 0.069409010 H12 H 0.721260940 0.427234710 -0.274563830 H13 H 1.229290400 1.228720120 0.391009690 H14 H 1.566779510 1.404494950 0.734990250 #END data_TH5_00877 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 20.6971 _cell_length_b 25.4281 _cell_length_c 11.9116 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.243965200 0.180902030 0.750034700 C2 C 0.088080780 0.130057570 0.963309140 C3 C 0.360732040 0.174602980 0.830029370 C4 C 0.409835090 0.142608710 0.873549270 C5 C 0.177419700 0.113300510 0.839200380 C6 C 0.399840740 0.088353270 0.885112850 C7 C 0.098073070 0.184312580 0.951743170 C8 C 0.340732370 0.066035720 0.853171990 C9 C 0.229197470 0.153711660 0.638495530 C10 C 0.148128060 0.203044880 0.883371400 C11 C 0.225467640 0.080490650 0.771436280 C12 C 0.292528500 0.097900020 0.810301050 C13 C 0.211192780 0.146556020 0.439576550 C14 C 0.302541410 0.152253360 0.798714430 C15 C 0.225270610 0.177294840 0.534096910 C16 C 0.187431180 0.167653540 0.827615490 C17 C 0.128131550 0.094475650 0.906514160 C18 C 0.205264470 0.068729520 0.557235750 C19 C 0.219182590 0.099358320 0.650079920 C20 C 0.201193920 0.092301440 0.451140220 C21 C 0.182174900 0.082385490 0.246641560 C22 C 0.193125930 0.141819390 0.233974650 C23 C 0.006442330 0.204124980 1.079111630 C24 C -0.004500290 0.144689840 1.091790140 C25 C 0.509962090 0.075875010 0.962823870 C26 C 0.520908560 0.135310420 0.950164680 N1 N 0.469375780 0.163126000 0.906397650 N2 N 0.450015360 0.058026070 0.928800040 N3 N 0.206677590 0.168344980 0.332452780 N4 N 0.187305840 0.063245920 0.354854260 N5 N 0.057074180 0.218276910 1.009783240 N6 N 0.037714110 0.113177950 1.032180260 O1 O 0.190028470 0.163551760 0.144028770 O2 O 0.169965480 0.054601690 0.167246270 O3 O -0.027036810 0.235995030 1.126639100 O4 O -0.047090770 0.127042720 1.149891070 O5 O 0.551063120 0.047035090 0.999987100 O6 O 0.571127130 0.155989180 0.976791840 H1 H 0.251734770 0.223089730 0.741043530 H2 H 0.368963350 0.216557980 0.821418940 H3 H 0.333489650 0.023992250 0.862470370 H4 H 0.155452980 0.245121340 0.874992990 H5 H 0.217693780 0.038303710 0.780432310 H6 H 0.232927970 0.219261190 0.524229550 H7 H 0.119982710 0.052553150 0.916035580 H8 H 0.197440440 0.026697890 0.565272060 H9 H 0.063696940 0.257567020 1.002248220 H10 H 0.029908940 0.074108860 1.041355830 H11 H 0.179969130 0.024019290 0.361885170 H12 H 0.213774010 0.207477590 0.322785090 H13 H 0.477300720 0.202243070 0.898559210 H14 H 0.443509370 0.018783160 0.937650760 #END data_TH5_00878 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 36.1379 _cell_length_b 15.5925 _cell_length_c 16.8835 _cell_angle_alpha 90.0 _cell_angle_beta 43.0768 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.408808880 1.217017920 0.906545090 C2 C 0.430164470 1.489400070 0.845454540 C3 C 0.478526880 1.135754870 0.885551160 C4 C 0.502479010 1.126216410 0.922832010 C5 C 0.402299020 1.365231210 0.963105010 C6 C 0.486476410 1.179155480 1.010748840 C7 C 0.446165270 1.436462450 0.757539590 C8 C 0.446506280 1.241689930 1.061474060 C9 C 0.348609100 1.208628040 1.020476370 C10 C 0.440132450 1.347330400 0.772816080 C11 C 0.379192610 1.314994180 1.069253640 C12 C 0.423078430 1.250673110 1.024156220 C13 C 0.257353720 1.155969710 1.151431730 C14 C 0.439109170 1.197637170 0.936082090 C15 C 0.311370920 1.156048270 1.041435880 C16 C 0.418329920 1.312197560 0.875030170 C17 C 0.408112290 1.453263770 0.948742870 C18 C 0.279347250 1.261986940 1.217356760 C19 C 0.332576780 1.261665090 1.108551540 C20 C 0.241349940 1.208912710 1.239346400 C21 C 0.146539760 1.157104920 1.378448620 C22 C 0.164070810 1.099110420 1.282140620 C23 C 0.475626280 1.561977730 0.632162900 C24 C 0.458102420 1.619969160 0.728467240 C25 C 0.551059470 1.108031300 1.001180990 C26 C 0.568592750 1.050043200 0.904864950 N1 N 0.542387790 1.064877740 0.874813170 N2 N 0.511389550 1.167428580 1.045118350 N3 N 0.218204560 1.104215150 1.177149270 N4 N 0.187202490 1.206776290 1.347451870 N5 N 0.467902500 1.475166370 0.656234490 N6 N 0.436902440 1.577714140 0.826541300 O1 O 0.132538970 1.052519450 1.297727830 O2 O 0.100405020 1.158818310 1.474276140 O3 O 0.494769260 1.590691540 0.542015060 O4 O 0.462651940 1.696996120 0.718547700 O5 O 0.570749240 1.101792190 1.035596980 O6 O 0.602894100 0.995497900 0.859028150 H1 H 0.421251680 1.175855720 0.838182600 H2 H 0.491205070 1.094443670 0.817435510 H3 H 0.434411450 1.282342210 1.129467890 H4 H 0.452648930 1.306922800 0.704216660 H5 H 0.366750660 1.356161980 1.137611240 H6 H 0.323339570 1.114821900 0.973982700 H7 H 0.395851950 1.494816310 1.016259250 H8 H 0.266538480 1.302729110 1.286014210 H9 H 0.479639250 1.437760360 0.591972130 H10 H 0.425533390 1.616763310 0.889249140 H11 H 0.175041290 1.244655720 1.411807380 H12 H 0.229155870 1.065638740 1.114527940 H13 H 0.554369800 1.026183860 0.811225070 H14 H 0.500255590 1.205185290 1.108514440 #END data_TH5_00879 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 26.2869 _cell_length_b 26.2869 _cell_length_c 20.8596 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.549568690 -0.023696800 0.288129110 C2 C 0.499541720 0.130461010 0.258421430 C3 C 0.613408420 -0.061532880 0.205527800 C4 C 0.661163400 -0.058164910 0.175985480 C5 C 0.561319890 0.068526450 0.292259300 C6 C 0.694741910 -0.018936610 0.192771960 C7 C 0.465962500 0.091233480 0.241637080 C8 C 0.680599950 0.016965540 0.239116720 C9 C 0.564028410 -0.024428310 0.359102260 C10 C 0.480290460 0.040350960 0.250288540 C11 C 0.611712480 0.048904190 0.319196110 C12 C 0.633394510 0.013360910 0.268034610 C13 C 0.564403320 -0.054081180 0.468195080 C14 C 0.599755740 -0.025938910 0.251218730 C15 C 0.547423960 -0.058746040 0.404791470 C16 C 0.527680540 0.029227900 0.275443190 C17 C 0.547485070 0.118848960 0.283876860 C18 C 0.614610800 0.019753670 0.438384090 C19 C 0.597666200 0.014872020 0.375920010 C20 C 0.597978850 -0.014851070 0.484982950 C21 C 0.599941360 -0.043583650 0.598215740 C22 C 0.563159360 -0.086557450 0.579825810 C23 C 0.400706390 0.153239000 0.205985250 C24 C 0.437493430 0.196211790 0.224366590 C25 C 0.759604990 -0.050309660 0.115994680 C26 C 0.722819320 -0.093280380 0.097602090 N1 N 0.676807500 -0.093036920 0.129642800 N2 N 0.741853400 -0.017046030 0.162159360 N3 N 0.548846920 -0.087641990 0.516096070 N4 N 0.613886300 -0.011646100 0.548617120 N5 N 0.418658590 0.104536440 0.216479450 N6 N 0.483704130 0.180525440 0.248998210 O1 O 0.547984680 -0.117094410 0.618591630 O2 O 0.615417060 -0.038324300 0.652299610 O3 O 0.359096600 0.161714190 0.183945460 O4 O 0.426534520 0.240488520 0.217633470 O5 O 0.801044110 -0.046128420 0.091610080 O6 O 0.733608830 -0.124896610 0.057889180 H1 H 0.523457900 -0.054198790 0.275076840 H2 H 0.587698280 -0.092049150 0.192188450 H3 H 0.706875660 0.047184320 0.251763540 H4 H 0.454012540 0.010269910 0.237137640 H5 H 0.637820360 0.079408960 0.332247330 H6 H 0.521434350 -0.089251130 0.392297970 H7 H 0.573193710 0.149501200 0.296716700 H8 H 0.640602940 0.049985960 0.451881970 H9 H 0.394000340 0.076618890 0.204137790 H10 H 0.507545330 0.209262710 0.260893310 H11 H 0.638136580 0.016484970 0.561462700 H12 H 0.524600160 -0.116165790 0.504696910 H13 H 0.652963200 -0.121574180 0.117014930 H14 H 0.766508060 0.011068890 0.173780370 #END data_TH5_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 12.8132 _cell_length_b 25.111 _cell_length_c 21.5459 _cell_angle_alpha 90.0 _cell_angle_beta 151.1653 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.436229460 0.845897830 0.295007100 C2 C 0.116592360 0.982387460 0.207339930 C3 C 0.524910300 0.848617240 0.223157220 C4 C 0.633598190 0.874166540 0.231085220 C5 C 0.431390830 0.937088620 0.332288220 C6 C 0.759363990 0.919493250 0.308489080 C7 C -0.009172420 0.937060800 0.129939020 C8 C 0.776567900 0.939318970 0.378042510 C9 C 0.620677470 0.835279010 0.436722120 C10 C 0.086550000 0.891511440 0.154161880 C11 C 0.668984240 0.929785100 0.438259140 C12 C 0.668754800 0.913860040 0.369662340 C13 C 0.844666870 0.784314530 0.622758550 C14 C 0.542765220 0.868450750 0.292120600 C15 C 0.668834850 0.787346680 0.490245360 C16 C 0.305398150 0.891680400 0.254745630 C17 C 0.338217450 0.982213940 0.309049860 C18 C 0.920482320 0.878047290 0.645131530 C19 C 0.746666790 0.880688060 0.514265980 C20 C 0.970423920 0.829641660 0.700161500 C21 C 1.207204600 0.779229320 0.895545660 C22 C 1.069438330 0.729575840 0.810753260 C23 C -0.339538810 0.981628710 -0.002460620 C24 C -0.201770660 1.031284730 0.082322770 C25 C 0.858825570 0.927515650 0.249167010 C26 C 0.721039770 0.877864420 0.164365990 N1 N 0.621030770 0.855832680 0.163564050 N2 N 0.864653120 0.943637190 0.313503630 N3 N 0.900200020 0.736998150 0.681567390 N4 N 1.143805180 0.824804290 0.831507590 N5 N -0.228991560 0.939003480 0.029824160 N6 N 0.014634790 1.026805580 0.179766860 O1 O 1.107339690 0.687183430 0.854585180 O2 O 1.359902440 0.778201320 1.010021670 O3 O -0.530856130 0.980237530 -0.090912190 O4 O -0.278314100 1.071265490 0.064496980 O5 O 0.954763640 0.950626950 0.258443460 O6 O 0.702165350 0.859612620 0.102981150 H1 H 0.338434050 0.810653390 0.234819570 H2 H 0.427977520 0.813554700 0.162960500 H3 H 0.874338300 0.974433420 0.437677590 H4 H -0.012257520 0.856633010 0.093666670 H5 H 0.766765930 0.965031410 0.498441720 H6 H 0.572515590 0.752023640 0.431183050 H7 H 0.434125210 1.017510090 0.368395030 H8 H 1.018860460 0.912900980 0.705905490 H9 H -0.321891070 0.906570590 -0.026892470 H10 H 0.103372390 1.059837950 0.234832760 H11 H 1.236109320 0.857197790 0.888636810 H12 H 0.810860400 0.703928840 0.626903030 H13 H 0.530786080 0.823143260 0.107247920 H14 H 0.956068230 0.976407780 0.368990220 #END data_TH5_00881 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.3316 _cell_length_b 13.595 _cell_length_c 52.5239 _cell_angle_alpha 90.0 _cell_angle_beta 21.1273 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.318098880 0.622787630 0.459939870 C2 C 0.551134680 0.873480530 0.362869950 C3 C 0.735450640 0.549650540 0.397692190 C4 C 0.938382780 0.564765110 0.373287800 C5 C 0.418038120 0.798057600 0.431885020 C6 C 0.953778180 0.656667860 0.381948220 C7 C 0.535729650 0.781579660 0.354211370 C8 C 0.766264730 0.733552740 0.415020010 C9 C 0.020073380 0.653463950 0.537368320 C10 C 0.460908510 0.697506060 0.384671380 C11 C 0.346591400 0.792874320 0.475967530 C12 C 0.566636070 0.718003420 0.438946600 C13 C -0.500226760 0.639321630 0.663370220 C14 C 0.551208610 0.625933930 0.430271810 C15 C -0.245566740 0.600495160 0.595504230 C16 C 0.402612190 0.705990120 0.423209440 C17 C 0.491729060 0.881408590 0.401999250 C18 C -0.214774360 0.784399190 0.612834680 C19 C 0.035491700 0.745534630 0.546044720 C20 C -0.484839780 0.731226960 0.672030950 C21 C -1.020415250 0.720945720 0.802314630 C22 C -1.037273920 0.620268960 0.792827020 C23 C 0.672137100 0.855026760 0.282679590 C24 C 0.689040190 0.955700620 0.292159350 C25 C 1.353653750 0.597926060 0.323596480 C26 C 1.336805200 0.497252430 0.314104330 N1 N 1.129134210 0.490389640 0.340084850 N2 N 1.158962400 0.668417860 0.356859880 N3 N -0.773453980 0.588984170 0.723728190 N4 N -0.743649540 0.767020490 0.740505000 N5 N 0.596569340 0.777122230 0.314872280 N6 N 0.626384970 0.955147660 0.331650290 O1 O -1.265754860 0.572277200 0.842501260 O2 O -1.234834990 0.756820420 0.859893380 O3 O 0.721687090 0.845230140 0.249372390 O4 O 0.752708710 1.029776030 0.266742840 O5 O 1.525543180 0.613805330 0.303267740 O6 O 1.494679220 0.429259700 0.285860810 H1 H 0.306125360 0.551327880 0.453205720 H2 H 0.725308120 0.478225260 0.390727850 H3 H 0.779970730 0.804413510 0.421460160 H4 H 0.449606750 0.626711760 0.377648670 H5 H 0.358568560 0.864337580 0.482699060 H6 H -0.259873340 0.529284780 0.589379910 H7 H 0.504254500 0.952899010 0.408386610 H8 H -0.205258970 0.855479300 0.620118810 H9 H 0.586312090 0.711257550 0.308165720 H10 H 0.638398880 1.022011280 0.337444880 H11 H -0.735983540 0.833291990 0.747594680 H12 H -0.788020000 0.522525330 0.718308700 H13 H 1.120615380 0.423622310 0.333443470 H14 H 1.172656690 0.734378230 0.362733360 #END data_TH5_00882 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.7269 _cell_length_b 13.3829 _cell_length_c 41.9504 _cell_angle_alpha 90.0 _cell_angle_beta 17.047 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.085635080 0.075709940 0.822509180 C2 C 0.224072090 -0.010243100 0.669183430 C3 C 0.127776780 -0.062122020 0.848942780 C4 C 0.284705180 -0.132914730 0.800634850 C5 C 0.367442690 0.033043270 0.664003670 C6 C 0.541040510 -0.145045160 0.687414090 C7 C -0.032261150 0.001890450 0.782402640 C8 C 0.640712750 -0.086397910 0.622383400 C9 C 0.244974950 0.171041920 0.761772320 C10 C -0.088392320 0.029792980 0.836514100 C11 C 0.560038440 0.053259950 0.612969490 C12 C 0.484493740 -0.016706700 0.670729950 C13 C 0.331524280 0.342693690 0.740008910 C14 C 0.227696570 -0.004552950 0.784155200 C15 C 0.159701520 0.262205090 0.807599880 C16 C 0.110646070 0.045196450 0.777427830 C17 C 0.424554130 0.005514730 0.609951760 C18 C 0.672627310 0.237936560 0.581042260 C19 C 0.501772100 0.158891190 0.648346440 C20 C 0.587854220 0.330566100 0.626788350 C21 C 0.689070170 0.506927260 0.599057010 C22 C 0.408269320 0.520213490 0.723085160 C23 C -0.192040530 -0.042138950 0.793038050 C24 C 0.088765490 -0.055439970 0.669010230 C25 C 0.611777460 -0.277946550 0.699105010 C26 C 0.330965690 -0.264663560 0.823134770 N1 N 0.193614570 -0.192859880 0.862165210 N2 N 0.690169240 -0.216359870 0.642841690 N3 N 0.255545840 0.436141150 0.781986630 N4 N 0.752093250 0.412648990 0.562661100 N5 N -0.225553040 -0.014561670 0.838049200 N6 N 0.270998720 -0.038057360 0.618727670 O1 O 0.328041160 0.598811730 0.765529540 O2 O 0.842789840 0.574451300 0.538173650 O3 O -0.369935490 -0.055005520 0.846861950 O4 O 0.144816830 -0.079399910 0.619504720 O5 O 0.752890140 -0.338137370 0.654499210 O6 O 0.238115850 -0.313794960 0.881863750 H1 H -0.113685720 0.085143050 0.910546300 H2 H -0.070390040 -0.053320300 0.936663600 H3 H 0.839403380 -0.096381000 0.534815210 H4 H -0.287483040 0.038982870 0.924182370 H5 H 0.759352910 0.043825670 0.524932490 H6 H -0.038328840 0.272383460 0.895145400 H7 H 0.622325910 -0.004073160 0.522330060 H8 H 0.871451270 0.229338920 0.493297290 H9 H -0.411607270 -0.006081620 0.919841950 H10 H 0.455159700 -0.047108770 0.537001940 H11 H 0.937773300 0.405027960 0.480757240 H12 H 0.071008560 0.446038640 0.863603160 H13 H 0.008871960 -0.184961560 0.944036620 H14 H 0.875650960 -0.225973870 0.561191870 #END data_TH5_00883 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 15.3706 _cell_length_b 32.5439 _cell_length_c 12.1613 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.610469410 0.421439900 0.758342810 C2 C 0.855638440 0.472686680 0.655878590 C3 C 0.493163960 0.409257340 0.607479130 C4 C 0.470272460 0.389499040 0.509279710 C5 C 0.754447240 0.416699970 0.673735640 C6 C 0.529674340 0.363206090 0.457321410 C7 C 0.796238970 0.498979340 0.707839810 C8 C 0.612030530 0.356644970 0.503506250 C9 C 0.637525350 0.385187770 0.830583050 C10 C 0.715454800 0.483921890 0.742873680 C11 C 0.720406440 0.372779440 0.662182850 C12 C 0.634092730 0.376270020 0.600443130 C13 C 0.640741110 0.342303500 0.991633290 C14 C 0.574582810 0.402609850 0.652496520 C15 C 0.609413800 0.377075030 0.936406360 C16 C 0.694939400 0.443040300 0.725788420 C17 C 0.834319520 0.431307710 0.638896650 C18 C 0.728285570 0.324464370 0.832442800 C19 C 0.697037230 0.358847910 0.778532800 C20 C 0.700147380 0.316012030 0.939678880 C21 C 0.706234550 0.270575480 1.103246920 C22 C 0.641159920 0.299377470 1.160162200 C23 C 0.897773190 0.557918080 0.691886920 C24 C 0.962840740 0.529116020 0.634955520 C25 C 0.424942980 0.348470950 0.307247390 C26 C 0.359873110 0.377276470 0.364161280 N1 N 0.389084400 0.395131650 0.460421440 N2 N 0.504153990 0.344199210 0.359769680 N3 N 0.614521390 0.332709950 1.098340780 N4 N 0.729602940 0.281780320 0.997698550 N5 N 0.820170020 0.539911580 0.723032440 N6 N 0.935237750 0.488978450 0.622385470 O1 O 0.615398650 0.293132300 1.252437080 O2 O 0.734675400 0.240331370 1.148097740 O3 O 0.913768220 0.593733070 0.708003510 O4 O 1.033040720 0.540936270 0.603628820 O5 O 0.407642440 0.330914420 0.222578730 O6 O 0.288363660 0.383722200 0.326903780 H1 H 0.564282030 0.441885140 0.798745300 H2 H 0.446699270 0.429549600 0.647043230 H3 H 0.657533590 0.336231820 0.462624150 H4 H 0.669938160 0.504533560 0.783011620 H5 H 0.766598610 0.352336620 0.621780340 H6 H 0.563441350 0.397230210 0.977366470 H7 H 0.880769690 0.411211710 0.598594710 H8 H 0.774288190 0.303914960 0.792966360 H9 H 0.777947000 0.559268310 0.760441580 H10 H 0.978800470 0.470361830 0.584740880 H11 H 0.772519940 0.262509100 0.961246530 H12 H 0.571648120 0.351413550 1.136929530 H13 H 0.345501580 0.414036750 0.496984250 H14 H 0.546358480 0.325126570 0.321296840 #END data_TH5_00884 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 40.6149 _cell_length_b 7.2164 _cell_length_c 21.4112 _cell_angle_alpha 90.0 _cell_angle_beta 57.9067 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.392971070 1.038453120 0.078837230 C2 C 0.463319560 1.459981190 -0.078465170 C3 C 0.394886690 1.014480340 0.198159090 C4 C 0.388483750 1.101295730 0.262239420 C5 C 0.406677010 1.358750200 0.034936720 C6 C 0.374848680 1.284250830 0.277989510 C7 C 0.476954130 1.277027530 -0.094217010 C8 C 0.367603480 1.380583420 0.229674740 C9 C 0.353551170 1.062291620 0.086637770 C10 C 0.455224540 1.134324320 -0.044926640 C11 C 0.367736790 1.377052120 0.107985210 C12 C 0.374002770 1.293855990 0.166551370 C13 C 0.296087140 0.970523650 0.088540810 C14 C 0.387661710 1.110568890 0.150773600 C15 C 0.331880810 0.925308000 0.079706840 C16 C 0.420336600 1.175466310 0.019157450 C17 C 0.427940170 1.500431020 -0.013406690 C18 C 0.304598240 1.291407960 0.111215010 C19 C 0.339891910 1.245578850 0.102413670 C20 C 0.282453130 1.153479910 0.104285710 C21 C 0.222581200 1.067447480 0.106992720 C22 C 0.237517340 0.867028010 0.089742210 C23 C 0.535974400 1.372806350 -0.211855270 C24 C 0.521039830 1.573230290 -0.194596280 C25 C 0.375069100 1.283273290 0.393611930 C26 C 0.390008750 1.082857850 0.376355190 N1 N 0.395303360 1.010750170 0.311836700 N2 N 0.368891100 1.365159790 0.342346460 N3 N 0.273102700 0.837792880 0.082128950 N4 N 0.246692330 1.192208460 0.112626410 N5 N 0.512296460 1.243143320 -0.159569570 N6 N 0.485882900 1.597546250 -0.129059460 O1 O 0.219285980 0.744414060 0.083360790 O2 O 0.191903420 1.111797830 0.114995730 O3 O 0.566294690 1.332467880 -0.267312950 O4 O 0.538919930 1.699873510 -0.235670350 O5 O 0.369215960 1.362768640 0.448221560 O6 O 0.396606200 0.995385960 0.416583740 H1 H 0.403573780 0.896193370 0.066588410 H2 H 0.405444310 0.872808360 0.186481040 H3 H 0.357053110 1.522167750 0.242379740 H4 H 0.466040800 0.993165600 -0.057641540 H5 H 0.357136460 1.519316180 0.120228680 H6 H 0.342170550 0.783256400 0.067527220 H7 H 0.417645630 1.642524110 -0.001737200 H8 H 0.293779880 1.432613810 0.123410880 H9 H 0.522516320 1.111695470 -0.171696420 H10 H 0.476411850 1.730334930 -0.118432940 H11 H 0.236464980 1.323716200 0.124012450 H12 H 0.282568880 0.705067460 0.070766030 H13 H 0.405160840 0.878579700 0.301196130 H14 H 0.359051660 1.497216890 0.354458340 #END data_TH5_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 12.2304 _cell_length_b 13.2813 _cell_length_c 34.0106 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.768349630 0.371910920 0.859508600 C2 C 0.612572950 0.184010470 0.946120010 C3 C 0.939369440 0.474067240 0.881481560 C4 C 1.045901890 0.472411970 0.896626780 C5 C 0.755835530 0.219693780 0.899710440 C6 C 1.095897380 0.380358130 0.905758970 C7 C 0.562575060 0.276061570 0.936987160 C8 C 1.039411620 0.289863800 0.899756610 C9 C 0.778757130 0.302198930 0.823942040 C10 C 0.609765550 0.340173260 0.909011180 C11 C 0.860875900 0.201544780 0.876409920 C12 C 0.934292290 0.292182580 0.884798900 C13 C 0.760306520 0.249765090 0.756570030 C14 C 0.884207260 0.384402740 0.875649470 C15 C 0.744611590 0.322237480 0.785974990 C16 C 0.705748910 0.311912420 0.890561720 C17 C 0.709814480 0.155969490 0.927286260 C18 C 0.844642440 0.138030940 0.804248920 C19 C 0.828839360 0.209976820 0.833090800 C20 C 0.810294740 0.157708620 0.765702390 C21 C 0.793627680 0.099358150 0.696684370 C22 C 0.738864160 0.200200630 0.686680560 C23 C 0.412548920 0.243577790 0.984391670 C24 C 0.467325730 0.142742180 0.994399160 C25 C 1.264896290 0.466769820 0.927820460 C26 C 1.210124680 0.567611700 0.917819440 N1 N 1.105116960 0.560584710 0.903072580 N2 N 1.201964780 0.382264500 0.920763550 N3 N 0.727427280 0.266135470 0.717841780 N4 N 0.824258280 0.087806640 0.735532970 N5 N 0.465925030 0.300907340 0.956440230 N6 N 0.562772190 0.122588250 0.974129240 O1 O 0.708180640 0.219924940 0.653834690 O2 O 0.808585560 0.035077390 0.672171450 O3 O 0.328761420 0.270349310 0.999973240 O4 O 0.429181900 0.085510550 1.018321660 O5 O 1.356497550 0.462258520 0.940926590 O6 O 1.256089490 0.647116110 0.922597140 H1 H 0.729471840 0.443488240 0.852407880 H2 H 0.901412990 0.545731900 0.874507630 H3 H 1.078857430 0.219010450 0.906923250 H4 H 0.570403700 0.411268000 0.902156190 H5 H 0.899746840 0.129965500 0.883512490 H6 H 0.705829990 0.393258350 0.778595340 H7 H 0.747855770 0.084544550 0.934568770 H8 H 0.883252200 0.066527500 0.811008410 H9 H 0.428869440 0.367142060 0.950150900 H10 H 0.597932550 0.055879820 0.981032180 H11 H 0.860238710 0.020984420 0.741680650 H12 H 0.691199050 0.332262540 0.710801050 H13 H 1.070079000 0.627644330 0.896622600 H14 H 1.239139320 0.316374380 0.927498650 #END data_TH5_00886 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 38.1699 _cell_length_b 19.8181 _cell_length_c 14.6859 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.289922930 0.552794080 0.512141830 C2 C 0.326212020 0.530611510 0.236194780 C3 C 0.232602730 0.621286260 0.538055240 C4 C 0.196687920 0.627953730 0.520466910 C5 C 0.287889120 0.502124450 0.360407770 C6 C 0.179543480 0.580745590 0.465083460 C7 C 0.343357320 0.577817620 0.291577940 C8 C 0.198296090 0.526821980 0.427228280 C9 C 0.291960750 0.480935300 0.549595030 C10 C 0.332622780 0.587105200 0.381956520 C11 C 0.258193780 0.465425170 0.409641840 C12 C 0.233736390 0.520622580 0.444933700 C13 C 0.307865260 0.392362340 0.653677690 C14 C 0.250911680 0.567915300 0.500418770 C15 C 0.308418100 0.460631510 0.628890820 C16 C 0.305064790 0.549417020 0.415890590 C17 C 0.298314010 0.492640380 0.271130130 C18 C 0.274115220 0.366165070 0.518063240 C19 C 0.274786460 0.433641020 0.494109980 C20 C 0.290723090 0.345153280 0.598291750 C21 C 0.306311050 0.251647440 0.702989470 C22 C 0.325090640 0.303362600 0.763660700 C23 C 0.383667560 0.609380320 0.166139070 C24 C 0.364883220 0.557671610 0.105465520 C25 C 0.122850630 0.640434120 0.483134380 C26 C 0.141632350 0.692151850 0.543798920 N1 N 0.177007220 0.680795550 0.556685150 N2 N 0.143796090 0.589347970 0.449398740 N3 N 0.324036890 0.369221040 0.732869420 N4 N 0.290831040 0.277769620 0.625576500 N5 N 0.370976380 0.614479960 0.253995990 N6 N 0.337765760 0.523031290 0.146713830 O1 O 0.339689080 0.287223840 0.833255010 O2 O 0.305258730 0.192426600 0.722046310 O3 O 0.407801930 0.643016480 0.138530040 O4 O 0.373364920 0.548233740 0.027304680 O5 O 0.091957460 0.644477480 0.466387320 O6 O 0.126387690 0.739287090 0.577586180 H1 H 0.303254770 0.589501480 0.555205190 H2 H 0.245624580 0.658105660 0.581022750 H3 H 0.184774850 0.490555520 0.384446740 H4 H 0.346070890 0.623780780 0.424255870 H5 H 0.244863800 0.428718670 0.366573140 H6 H 0.321761340 0.496768970 0.672245050 H7 H 0.285219200 0.456226400 0.227685740 H8 H 0.260919010 0.329212430 0.475666900 H9 H 0.383612140 0.648755200 0.293169240 H10 H 0.325637030 0.489131630 0.105897260 H11 H 0.278556170 0.243091920 0.586273060 H12 H 0.336523610 0.402724790 0.773552050 H13 H 0.189029530 0.715290040 0.596801140 H14 H 0.131056090 0.555657560 0.409535360 #END data_TH5_00887 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 28.0671 _cell_length_b 10.9444 _cell_length_c 18.4167 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.427552480 0.242633040 0.196582260 C2 C 0.371523770 0.041173110 0.378303800 C3 C 0.436941330 0.126667610 0.074030830 C4 C 0.414949750 0.061204620 0.017885970 C5 C 0.362551250 0.149145690 0.265364810 C6 C 0.365709450 0.039994550 0.019765370 C7 C 0.420763410 0.062386150 0.376426370 C8 C 0.338409570 0.084221890 0.077792550 C9 C 0.398345280 0.360509390 0.197557830 C10 C 0.440908450 0.127454220 0.318537080 C11 C 0.336422610 0.203378730 0.200061510 C12 C 0.360401580 0.148739620 0.132981400 C13 C 0.384110450 0.577244380 0.197879840 C14 C 0.409730750 0.169990150 0.131097830 C15 C 0.415911190 0.478563900 0.196776070 C16 C 0.411880050 0.170394670 0.263482910 C17 C 0.342375260 0.085007170 0.322294970 C18 C 0.317380340 0.436124220 0.200544940 C19 C 0.349015850 0.339261730 0.199443360 C20 C 0.334870390 0.556035500 0.199764390 C21 C 0.317893020 0.778444900 0.200175900 C22 C 0.371833430 0.801678290 0.198114130 C23 C 0.432315280 -0.047894110 0.492762670 C24 C 0.378375010 -0.071142290 0.494816030 C25 C 0.368786970 -0.073163750 -0.096832030 C26 C 0.422728470 -0.049937230 -0.098887820 N1 N 0.440714050 0.015522820 -0.040872860 N2 N 0.345329160 -0.025566230 -0.037231950 N3 N 0.399928060 0.698000730 0.197160430 N4 N 0.304542670 0.656915630 0.200813900 N5 N 0.448400060 0.017111780 0.433289950 N6 N 0.353015890 -0.023971380 0.436930150 O1 O 0.388262530 0.903612220 0.197391260 O2 O 0.289383920 0.861022290 0.201157690 O3 O 0.458583470 -0.084150750 0.539985570 O4 O 0.359704860 -0.126780420 0.543744770 O5 O 0.348559910 -0.129175720 -0.144146970 O6 O 0.447442890 -0.086609110 -0.147911730 H1 H 0.465840370 0.259125490 0.195122900 H2 H 0.475082490 0.142589220 0.072053700 H3 H 0.300316800 0.067299720 0.078726480 H4 H 0.479066860 0.143374290 0.317602830 H5 H 0.298135080 0.186882270 0.201526200 H6 H 0.453963110 0.495979780 0.195318730 H7 H 0.304299040 0.068092910 0.324270550 H8 H 0.279197820 0.420703750 0.202006400 H9 H 0.484016590 0.031720770 0.432683160 H10 H 0.317517380 -0.040007390 0.439031380 H11 H 0.268890620 0.643036960 0.202173320 H12 H 0.435392000 0.714752900 0.195807210 H13 H 0.476308020 0.030102200 -0.042974890 H14 H 0.309806420 -0.041608220 -0.036624750 #END data_TH5_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 35.6166 _cell_length_b 10.9443 _cell_length_c 49.1467 _cell_angle_alpha 90.0 _cell_angle_beta 17.1852 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.355693610 0.742597580 0.716834500 C2 C 0.660015720 0.541323840 0.468473690 C3 C 0.212757300 0.626511000 0.850431550 C4 C 0.204857870 0.561000500 0.880338590 C5 C 0.566793580 0.649194090 0.570699010 C6 C 0.314576340 0.539807220 0.819847260 C7 C 0.550300680 0.562520100 0.528962260 C8 C 0.432309150 0.584098880 0.729385080 C9 C 0.420577600 0.860486070 0.681143780 C10 C 0.448326190 0.627528140 0.610813790 C11 C 0.558752440 0.703374340 0.604881160 C12 C 0.439252960 0.648663180 0.700433560 C13 C 0.451977300 1.077229620 0.663964630 C14 C 0.329335730 0.669896900 0.761034830 C15 C 0.381277210 0.978536420 0.702877760 C16 C 0.456878850 0.670426230 0.631298160 C17 C 0.667877320 0.585114710 0.489769470 C18 C 0.600834200 0.936130360 0.581825260 C19 C 0.530497380 0.839255220 0.620540240 C20 C 0.561700320 1.056037540 0.603468470 C21 C 0.599192860 1.278456560 0.582937990 C22 C 0.478998500 1.301671560 0.649206350 C23 C 0.641269090 0.452344550 0.426410980 C24 C 0.761454700 0.429114760 0.360151210 C25 C 0.191407950 0.426535440 0.939983800 C26 C 0.071217220 0.449743580 1.006247460 N1 N 0.089757570 0.515254150 0.969703740 N2 N 0.302296820 0.474197620 0.852523860 N3 N 0.416566600 1.197982490 0.683556600 N4 N 0.629119460 1.156929920 0.566363590 N5 N 0.546604390 0.517290200 0.505012400 N6 N 0.759141350 0.476239540 0.387834090 O1 O 0.442253560 1.403601460 0.669522160 O2 O 0.662569750 1.361045240 0.548058120 O3 O 0.630934850 0.416123830 0.410470000 O4 O 0.851243850 0.373527870 0.289013160 O5 O 0.188461170 0.370483950 0.963170740 O6 O -0.031862920 0.413016860 1.084638310 H1 H 0.270381600 0.759076970 0.763868860 H2 H 0.127249610 0.642419100 0.897808470 H3 H 0.516669180 0.567189190 0.683107840 H4 H 0.363822570 0.643435690 0.657169070 H5 H 0.644069010 0.686890940 0.557841880 H6 H 0.296483570 0.995939340 0.749629620 H7 H 0.753241670 0.568213910 0.442471010 H8 H 0.685917110 0.920722910 0.534914610 H9 H 0.467994950 0.531887740 0.548014610 H10 H 0.838985900 0.460216350 0.343478350 H11 H 0.708558270 1.143063430 0.522567240 H12 H 0.337544710 1.214722600 0.727123970 H13 H 0.009703830 0.529820690 1.014173320 H14 H 0.380701910 0.458167030 0.809632290 #END data_TH5_00889 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 14.6104 _cell_length_b 21.9289 _cell_length_c 7.6961 _cell_angle_alpha 69.5874 _cell_angle_beta 124.1638 _cell_angle_gamma 110.8096 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.116551070 0.791734290 0.181539890 C2 C 0.150827630 0.591397660 0.526640820 C3 C -0.043203960 0.835441230 0.128212250 C4 C -0.089879290 0.849657620 0.223033050 C5 C 0.175982140 0.707415500 0.510088190 C6 C -0.037889350 0.838159820 0.446518470 C7 C 0.098841700 0.602895140 0.303158310 C8 C 0.060827980 0.812431730 0.575416280 C9 C 0.237714380 0.831572640 0.286376400 C10 C 0.085477530 0.667155100 0.182846550 C11 C 0.212769940 0.770454240 0.595148560 C12 C 0.106325970 0.798537900 0.480511010 C13 C 0.407060060 0.907946130 0.303623940 C14 C 0.054243310 0.810057770 0.256621590 C15 C 0.295670170 0.875186110 0.183171100 C16 C 0.123899810 0.718933640 0.286201280 C17 C 0.189508360 0.644147710 0.630056020 C18 C 0.399708990 0.852173890 0.630371910 C19 C 0.289800460 0.820052430 0.510266970 C20 C 0.459053270 0.896445210 0.527109490 C21 C 0.636037080 0.974635680 0.555345160 C22 C 0.579082090 0.987232620 0.310526880 C23 C 0.070502390 0.483846340 0.309764640 C24 C 0.127442340 0.471249960 0.554582910 C25 C -0.184033900 0.878421570 0.422354930 C26 C -0.240991820 0.891011950 0.177535040 N1 N -0.187956060 0.875289620 0.101039010 N2 N -0.087246250 0.853015830 0.533960030 N3 N 0.469253480 0.952387520 0.207619120 N4 N 0.569973510 0.930106440 0.640545180 N5 N 0.061645390 0.548960250 0.207008350 N6 N 0.162357920 0.526689080 0.639924710 O1 O 0.627415140 1.024991030 0.215802880 O2 O 0.731812250 1.001908280 0.664577500 O3 O 0.036118940 0.439711730 0.214916910 O4 O 0.140484580 0.416619780 0.663697860 O5 O -0.221694600 0.890010270 0.509957350 O6 O -0.326112790 0.913083780 0.061168770 H1 H 0.076126290 0.800673320 0.007764430 H2 H -0.084111180 0.844526070 -0.044944530 H3 H 0.100408050 0.803712450 0.748261830 H4 H 0.045115340 0.675520440 0.009922440 H5 H 0.253194380 0.761510120 0.768924900 H6 H 0.256201070 0.884440730 0.010247060 H7 H 0.229640260 0.634713120 0.803134880 H8 H 0.440737240 0.843621670 0.803453140 H9 H 0.023942990 0.556495820 0.045735090 H10 H 0.199729630 0.517618910 0.801419790 H11 H 0.608640100 0.922310110 0.802043940 H12 H 0.432832360 0.961195120 0.046346930 H13 H -0.226464840 0.883845550 -0.060570640 H14 H -0.050661700 0.844973520 0.695121480 #END data_TH5_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,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.4169 _cell_length_b 14.4238 _cell_length_c 17.4607 _cell_angle_alpha 90.0 _cell_angle_beta 105.5133 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.297228030 0.962220820 0.289731730 C2 C 0.103018970 0.910120330 0.146918630 C3 C 0.326986860 0.906501450 0.436841070 C4 C 0.332790830 0.832193260 0.489981170 C5 C 0.211966080 0.861779420 0.211012560 C6 C 0.317732080 0.741966500 0.461093440 C7 C 0.118077600 1.000347250 0.175803340 C8 C 0.296851760 0.725954030 0.379035740 C9 C 0.339116210 0.929519960 0.236513890 C10 C 0.180556250 1.021175270 0.222594820 C11 C 0.269357770 0.795236960 0.236267960 C12 C 0.291255740 0.799691470 0.327005570 C13 C 0.421571900 0.939007640 0.166505890 C14 C 0.306342980 0.890081050 0.355945510 C15 C 0.387525530 0.979341380 0.216253720 C16 C 0.227051660 0.952168840 0.239951190 C17 C 0.150422780 0.840623430 0.164792300 C18 C 0.357388580 0.798799720 0.158441000 C19 C 0.324028870 0.839131210 0.207571230 C20 C 0.406510540 0.848783790 0.137613450 C21 C 0.490802930 0.854336660 0.064107240 C22 C 0.507300400 0.953174280 0.095755360 C23 C 0.006485270 1.054404100 0.111073320 C24 C -0.010012850 0.955560650 0.079436870 C25 C 0.344270460 0.678078270 0.597903240 C26 C 0.360761770 0.776919370 0.629548670 N1 N 0.353368860 0.844917650 0.572058440 N2 N 0.324197020 0.670136360 0.516099560 N3 N 0.470792850 0.986176550 0.144265090 N4 N 0.441614930 0.811400530 0.088293670 N5 N 0.069424720 1.067297950 0.156555330 N6 N 0.040255670 0.892518580 0.100595940 O1 O 0.549273650 0.998417790 0.079152610 O2 O 0.519039630 0.817231900 0.021149920 O3 O -0.033014580 1.116123800 0.096946550 O4 O -0.063259700 0.934928360 0.038961280 O5 O 0.348637880 0.612305580 0.641781210 O6 O 0.378862330 0.793496240 0.699791840 H1 H 0.308936120 1.032379530 0.312192220 H2 H 0.338767730 0.976080000 0.459820190 H3 H 0.285315360 0.655842910 0.357291380 H4 H 0.191710680 1.091242700 0.244661720 H5 H 0.257644940 0.725080570 0.213804100 H6 H 0.399564320 1.049228700 0.238297480 H7 H 0.138264280 0.771000950 0.142133710 H8 H 0.346108280 0.729001040 0.135751990 H9 H 0.079578990 1.132774410 0.176986750 H10 H 0.028660390 0.827680770 0.079315450 H11 H 0.431287500 0.746308550 0.066968640 H12 H 0.482212390 1.051396240 0.164660620 H13 H 0.364409160 0.909691910 0.593808070 H14 H 0.313496010 0.604597690 0.496128550 #END data_TH5_00891 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 17.1628 _cell_length_b 9.8105 _cell_length_c 21.3752 _cell_angle_alpha 90.0 _cell_angle_beta 119.6379 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.312378090 0.390807530 0.187963310 C2 C 0.033202700 0.362185620 0.126459780 C3 C 0.425811530 0.249561210 0.299012790 C4 C 0.453715880 0.120930860 0.330893900 C5 C 0.167306920 0.274777140 0.131795380 C6 C 0.407052630 0.003756190 0.293705990 C7 C 0.079863920 0.479361830 0.163645020 C8 C 0.332434840 0.015089700 0.224599240 C9 C 0.311567300 0.371226750 0.116696920 C10 C 0.170861700 0.493991140 0.184967070 C11 C 0.226016480 0.173951140 0.119138730 C12 C 0.305347430 0.142438740 0.193534280 C13 C 0.343959620 0.422653250 0.021873670 C14 C 0.352096140 0.259824960 0.230788840 C15 C 0.350962040 0.455314390 0.088284310 C16 C 0.214053230 0.392163530 0.169049400 C17 C 0.077487640 0.259512230 0.110554580 C18 C 0.257579770 0.220854130 0.013865850 C19 C 0.264816880 0.253842930 0.079440100 C20 C 0.297291400 0.305484560 -0.015316920 C21 C 0.328504970 0.353000720 -0.114793630 C22 C 0.379625240 0.481356650 -0.074054150 C23 C -0.056189980 0.574959220 0.159871410 C24 C -0.107304250 0.446589800 0.119141680 C25 C 0.509600020 -0.144893050 0.395160590 C26 C 0.560713420 -0.016531510 0.435900760 N1 N 0.527551080 0.104878770 0.399519630 N2 N 0.437157520 -0.122104540 0.327482570 N3 N 0.382409840 0.503901960 -0.009162170 N4 N 0.292003420 0.276931160 -0.081207190 N5 N 0.033142450 0.578901490 0.178324030 N6 N -0.057248560 0.351921380 0.106285750 O1 O 0.414724670 0.556756390 -0.097428850 O2 O 0.321029360 0.321453310 -0.172102230 O3 O -0.091998410 0.665604740 0.174538960 O4 O -0.185694240 0.430279440 0.099884050 O5 O 0.531555230 -0.257431170 0.420822620 O6 O 0.625247590 -0.022125580 0.495507940 H1 H 0.348660020 0.481921250 0.216878600 H2 H 0.462403470 0.339627560 0.328260120 H3 H 0.296779910 -0.076255120 0.196273900 H4 H 0.206365480 0.585098850 0.213730100 H5 H 0.189728390 0.082841790 0.090222720 H6 H 0.387237690 0.546253170 0.116637540 H7 H 0.040747220 0.169209690 0.081741360 H8 H 0.221601500 0.130390900 -0.015360540 H9 H 0.065949590 0.664099170 0.205138440 H10 H -0.091830440 0.267879360 0.079399460 H11 H 0.258521480 0.192657680 -0.108690520 H12 H 0.416319690 0.588860470 0.017063590 H13 H 0.561913650 0.188576000 0.427042360 H14 H 0.404133270 -0.207640560 0.301293610 #END data_TH5_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,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 17.4088 _cell_length_b 12.2055 _cell_length_c 13.6588 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.275274220 0.937999940 0.507132590 C2 C 0.335742710 1.257670440 0.615798730 C3 C 0.142025240 0.859330400 0.557389380 C4 C 0.061989690 0.871454330 0.556362090 C5 C 0.267531450 1.138042620 0.506125940 C6 C 0.028587480 0.962582460 0.510651920 C7 C 0.369147080 1.166544030 0.661506790 C8 C 0.075185870 1.041683410 0.465924030 C9 C 0.294704410 0.945499050 0.398199080 C10 C 0.351486590 1.060569170 0.629107710 C11 C 0.213456880 1.106653360 0.422536570 C12 C 0.154127420 1.029081450 0.467280830 C13 C 0.352102820 0.892326530 0.245211810 C14 C 0.187589910 0.937787430 0.513071920 C15 C 0.339861830 0.873567690 0.345211570 C16 C 0.300994650 1.046751200 0.551918010 C17 C 0.284642750 1.242921750 0.537640420 C18 C 0.273030870 1.055923110 0.253745520 C19 C 0.261244290 1.036794160 0.352406450 C20 C 0.318705470 0.983458170 0.199502620 C21 C 0.376299110 0.932908020 0.039667480 C22 C 0.412886740 0.833079380 0.089740750 C23 C 0.441034960 1.285590720 0.776681020 C24 C 0.404435820 1.385417220 0.726614870 C25 C -0.102440710 0.898489340 0.553161090 C26 C -0.065849440 0.798666450 0.603241640 N1 N 0.013441600 0.794804840 0.599943720 N2 N -0.051263330 0.971333010 0.511398700 N3 N 0.397112970 0.822397200 0.188434280 N4 N 0.332419590 0.998935470 0.099889680 N5 N 0.419657920 1.185049990 0.738976050 N6 N 0.354954590 1.361574250 0.650428020 O1 O 0.452570060 0.768828880 0.045500970 O2 O 0.385489770 0.951814690 -0.046291970 O3 O 0.485313220 1.294959070 0.844184760 O4 O 0.418214810 1.477952870 0.752414740 O5 O -0.171127530 0.911827540 0.550776760 O6 O -0.104050310 0.728844180 0.642590060 H1 H 0.301248560 0.867142920 0.542676050 H2 H 0.167303980 0.788480130 0.592970560 H3 H 0.048750510 1.111921310 0.430740960 H4 H 0.377657430 0.990578450 0.664998230 H5 H 0.187486050 1.177515750 0.386997520 H6 H 0.365979470 0.802776570 0.379891440 H7 H 0.259100900 1.314015900 0.502759600 H8 H 0.247442900 1.126224950 0.217658000 H9 H 0.444234280 1.120036560 0.772705990 H10 H 0.331280920 1.428171190 0.618147380 H11 H 0.308679870 1.064388740 0.065866470 H12 H 0.421615670 0.756239610 0.220430430 H13 H 0.036730550 0.728566770 0.633252680 H14 H -0.076217240 1.036700710 0.478680580 #END data_TH5_00893 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 22.87 _cell_length_b 19.4672 _cell_length_c 12.8479 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.800844450 0.483978710 0.239047870 C2 C 0.939566760 0.611653880 0.121213690 C3 C 0.746789830 0.405050200 0.106842340 C4 C 0.750509270 0.351491930 0.034279770 C5 C 0.900673230 0.502964470 0.177227930 C6 C 0.804523600 0.320209500 0.013947090 C7 C 0.885553820 0.642937090 0.141549370 C8 C 0.854875120 0.342453980 0.066153220 C9 C 0.828050110 0.451109480 0.335640100 C10 C 0.838881360 0.603804790 0.179978950 C11 C 0.900810110 0.426084610 0.201417760 C12 C 0.850813110 0.395349050 0.137645860 C13 C 0.835414610 0.417626280 0.515383810 C14 C 0.796700920 0.426687100 0.158016810 C15 C 0.804690250 0.450151620 0.434916630 C16 C 0.846562150 0.534303750 0.197598050 C17 C 0.946966700 0.541204630 0.139287510 C18 C 0.912777150 0.387561120 0.394234720 C19 C 0.882163250 0.419772530 0.315272110 C20 C 0.889430650 0.386348000 0.495053660 C21 C 0.899546490 0.350363960 0.679372470 C22 C 0.840375230 0.384630130 0.701644020 C23 C 0.923120670 0.756439780 0.084784380 C24 C 0.982289000 0.722168560 0.062498020 C25 C 0.759441120 0.241249870 -0.114573110 C26 C 0.700271320 0.275522380 -0.092305420 N1 N 0.701559850 0.327724710 -0.019454580 N2 N 0.806192860 0.267127000 -0.058843500 N3 N 0.813844280 0.415178090 0.616815680 N4 N 0.918482600 0.354589670 0.577433720 N5 N 0.880155310 0.713150730 0.122429260 N6 N 0.984787050 0.652552330 0.083045060 O1 O 0.818841070 0.384664120 0.787432430 O2 O 0.927303270 0.321840150 0.746601900 O3 O 0.915051860 0.816967640 0.070240590 O4 O 1.023512670 0.754142200 0.029374810 O5 O 0.764412670 0.194999130 -0.176537890 O6 O 0.655947320 0.257830090 -0.135726000 H1 H 0.758845200 0.508304660 0.254858660 H2 H 0.704763890 0.428918640 0.122014990 H3 H 0.896475040 0.317892670 0.049841930 H4 H 0.797248050 0.628521710 0.195459490 H5 H 0.942811230 0.401763620 0.185605240 H6 H 0.762909560 0.474210460 0.451481980 H7 H 0.988959130 0.517489290 0.123291570 H8 H 0.954625640 0.363195250 0.379324580 H9 H 0.841409050 0.736461070 0.136748140 H10 H 1.024048650 0.630679490 0.067986370 H11 H 0.957536580 0.331777850 0.563943310 H12 H 0.774888060 0.437547970 0.632689760 H13 H 0.662249500 0.349823520 -0.005603480 H14 H 0.844891780 0.244039830 -0.074350080 #END data_TH5_00894 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.4459 _cell_length_b 15.0442 _cell_length_c 27.6489 _cell_angle_alpha 90.0 _cell_angle_beta 116.5641 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.425837130 0.210721550 0.432513690 C2 C 0.899267020 0.384391060 0.537610400 C3 C 0.127609820 0.282249310 0.349837520 C4 C 0.063367730 0.331084450 0.301815580 C5 C 0.726393390 0.300837110 0.455406830 C6 C 0.203116650 0.359954670 0.284139500 C7 C 0.759524620 0.355519030 0.555287580 C8 C 0.407253890 0.340022350 0.314467690 C9 C 0.539700620 0.134139790 0.422392510 C10 C 0.602341550 0.298925500 0.522693420 C11 C 0.684474720 0.264152570 0.399800980 C12 C 0.469368390 0.291794330 0.361816600 C13 C 0.633041820 -0.017596040 0.417915120 C14 C 0.329366270 0.262870380 0.379524030 C15 C 0.516089750 0.044478550 0.429010730 C16 C 0.586395290 0.271914510 0.473115280 C17 C 0.881981760 0.356699610 0.487320340 C18 C 0.795746860 0.102247550 0.393646280 C19 C 0.679708110 0.163061900 0.404686370 C20 C 0.772800500 0.011273630 0.400242750 C21 C 0.875537240 -0.143779240 0.394794460 C22 C 0.722442710 -0.175404540 0.414155650 C23 C 0.931206030 0.440278080 0.640854520 C24 C 1.084279860 0.471913330 0.621487430 C25 C -0.064521170 0.431642470 0.203220540 C26 C -0.217608520 0.400022260 0.222586330 N1 N -0.138171830 0.352427410 0.270379580 N2 N 0.132540030 0.408354510 0.236138920 N3 N 0.615211600 -0.108713930 0.423914890 N4 N 0.885950760 -0.052788580 0.389682830 N5 N 0.782495630 0.384723370 0.605590640 N6 N 1.053205430 0.440646010 0.571349770 O1 O 0.698345180 -0.253171780 0.420321400 O2 O 0.978957940 -0.195199760 0.384821100 O3 O 0.941099190 0.462658190 0.683908320 O4 O 1.221688080 0.520658230 0.648402820 O5 O -0.114007810 0.473868050 0.162097150 O6 O -0.394635360 0.415911680 0.197600220 H1 H 0.317176280 0.188272960 0.446259520 H2 H 0.018203730 0.260212100 0.363162160 H3 H 0.514208550 0.362686730 0.300427140 H4 H 0.494958180 0.276962860 0.536755410 H5 H 0.793144210 0.286604350 0.386059020 H6 H 0.408330250 0.021431580 0.442670570 H7 H 0.990960910 0.379431830 0.474016070 H8 H 0.904366730 0.123897520 0.379946190 H9 H 0.682732570 0.364423590 0.618900880 H10 H 1.155258450 0.462050360 0.559126990 H11 H 0.987486290 -0.032947160 0.376888900 H12 H 0.514915720 -0.130567100 0.436651050 H13 H -0.240848850 0.332042980 0.282633320 H14 H 0.231691930 0.429657820 0.222859930 #END data_TH5_00895 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.1871 _cell_length_b 24.5152 _cell_length_c 19.1358 _cell_angle_alpha 90.0 _cell_angle_beta 62.6688 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.025309190 0.923075370 0.492153660 C2 C 0.117626580 0.834572360 0.648866490 C3 C 0.171500500 0.924003160 0.343485030 C4 C 0.234881920 0.893905400 0.274752190 C5 C 0.051317280 0.839095270 0.551020510 C6 C 0.225889400 0.836901350 0.275877170 C7 C 0.126615500 0.891575940 0.647744130 C8 C 0.153508940 0.809935420 0.345736510 C9 C -0.096121790 0.903374740 0.515818760 C10 C 0.097686750 0.922415280 0.597842940 C11 C 0.008666650 0.817576900 0.494236630 C12 C 0.091263760 0.839955200 0.413306710 C13 C -0.297060770 0.911002830 0.555449500 C14 C 0.100270820 0.897062380 0.412179300 C15 C -0.191241760 0.935661750 0.534901850 C16 C 0.060325000 0.896201830 0.549894570 C17 C 0.079696760 0.808345930 0.600090290 C18 C -0.209240400 0.821595510 0.537161790 C19 C -0.105132150 0.846267530 0.516948760 C20 C -0.306055810 0.853999060 0.556580020 C21 C -0.513594300 0.859193980 0.597473820 C22 C -0.503741390 0.921639150 0.596238130 C23 C 0.195362640 0.889582470 0.748562700 C24 C 0.185525570 0.827136070 0.749786970 C25 C 0.364249070 0.830978280 0.134278570 C26 C 0.374106850 0.893423780 0.133047860 N1 N 0.307931330 0.919027520 0.203964850 N2 N 0.290513640 0.808602960 0.206143930 N3 N -0.395574430 0.941639620 0.575180850 N4 N -0.412999760 0.831214630 0.577373730 N5 N 0.164726190 0.915947000 0.697244350 N6 N 0.147303890 0.805523880 0.699423700 O1 O -0.585158320 0.950919290 0.612590460 O2 O -0.603215230 0.836450800 0.614841910 O3 O 0.227656200 0.913649160 0.789711190 O4 O 0.209636900 0.799176540 0.791948080 O5 O 0.417475060 0.803642020 0.076306460 O6 O 0.435554620 0.918112800 0.074052340 H1 H 0.032300830 0.967400090 0.491281020 H2 H 0.179078480 0.968116140 0.341981030 H3 H 0.147169870 0.765793880 0.345974510 H4 H 0.104954430 0.966521310 0.597422940 H5 H 0.001677130 0.773252000 0.495114090 H6 H -0.185203630 0.979824330 0.534209160 H7 H 0.073038970 0.764197740 0.601412710 H8 H -0.217128610 0.777503620 0.538220500 H9 H 0.171651140 0.957081260 0.697083910 H10 H 0.141254450 0.764329170 0.700879210 H11 H -0.420826400 0.790101190 0.578449110 H12 H -0.390412130 0.982854810 0.574632880 H13 H 0.315330680 0.960170710 0.202244420 H14 H 0.284916290 0.767417820 0.206045000 #END data_TH5_00896 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 20.2572 _cell_length_b 13.8822 _cell_length_c 20.6315 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.567607370 0.791263510 0.084570500 C2 C 0.359343300 0.845396420 0.104639510 C3 C 0.648412040 0.918313470 0.132654640 C4 C 0.670632040 0.968153270 0.187537850 C5 C 0.464734720 0.795421530 0.146526560 C6 C 0.641766660 0.950550480 0.248143750 C7 C 0.388207340 0.862996040 0.044033320 C8 C 0.590649860 0.883091880 0.253929420 C9 C 0.574479450 0.686460420 0.106276600 C10 C 0.455810500 0.846617100 0.034790970 C11 C 0.514184820 0.758685750 0.196734550 C12 C 0.569018060 0.834224730 0.199512970 C13 C 0.607111360 0.520163610 0.099459300 C14 C 0.597936560 0.851857930 0.138797760 C15 C 0.605092600 0.612820210 0.072591050 C16 C 0.493651410 0.813055110 0.085811350 C17 C 0.398050470 0.811396680 0.156069060 C18 C 0.547326290 0.577592680 0.193861360 C19 C 0.545559790 0.668824370 0.166991060 C20 C 0.578242230 0.502558560 0.160062810 C21 C 0.610533590 0.330324820 0.155875600 C22 C 0.642156400 0.349609640 0.089485980 C23 C 0.280919350 0.915312730 -0.001983830 C24 C 0.249300610 0.896041250 0.064410440 C25 C 0.715335220 1.069622690 0.301216870 C26 C 0.746952500 1.088911390 0.234824420 N1 N 0.721332540 1.035875100 0.184029770 N2 N 0.665415880 1.001777820 0.301431460 N3 N 0.637335630 0.443399600 0.067548680 N4 N 0.581409460 0.409295370 0.184945760 N5 N 0.347834970 0.896785960 -0.005752190 N6 N 0.291920290 0.862685110 0.111648280 O1 O 0.669229230 0.286869460 0.058906640 O2 O 0.611271470 0.251522670 0.180610990 O3 O 0.249219530 0.944584410 -0.047450020 O4 O 0.191260250 0.909268560 0.074261450 O5 O 0.733098050 1.111121000 0.349590870 O6 O 0.791052280 1.146487020 0.227883200 H1 H 0.590050710 0.804950270 0.037444270 H2 H 0.671093040 0.932472960 0.085963730 H3 H 0.568639190 0.870002850 0.301068880 H4 H 0.477669290 0.860474550 -0.012317170 H5 H 0.491736690 0.745000500 0.243858770 H6 H 0.627590840 0.625682940 0.025645600 H7 H 0.375219950 0.797998690 0.202791510 H8 H 0.525127790 0.563198840 0.240743100 H9 H 0.367980640 0.909821650 -0.049795730 H10 H 0.270380030 0.850308980 0.155138240 H11 H 0.560781410 0.395480840 0.228665490 H12 H 0.658395060 0.455009150 0.023737090 H13 H 0.742652300 1.049368300 0.140585370 H14 H 0.645052290 0.989840660 0.345519520 #END data_TH5_00897 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.2455 _cell_length_b 20.5959 _cell_length_c 21.6461 _cell_angle_alpha 90.0 _cell_angle_beta 53.2616 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.129224620 0.001965110 0.221912400 C2 C 0.661281590 0.145449020 0.091934430 C3 C 0.256075490 -0.118973280 0.204177750 C4 C 0.384541070 -0.166104730 0.209950300 C5 C 0.442099370 0.070516440 0.197534980 C6 C 0.513883320 -0.148793070 0.236195440 C7 C 0.531936370 0.128139670 0.065690530 C8 C 0.514900880 -0.084331690 0.256693130 C9 C -0.018206270 0.030229270 0.303390340 C10 C 0.356619770 0.081682780 0.105788370 C11 C 0.368601790 0.034004860 0.270484100 C12 C 0.387630760 -0.038121670 0.250817430 C13 C -0.363735860 0.065990380 0.423569150 C14 C 0.258050990 -0.055464900 0.224526340 C15 C -0.254184780 0.039300030 0.349846580 C16 C 0.312523750 0.053174520 0.171242730 C17 C 0.615448350 0.116321550 0.158305670 C18 C 0.004631700 0.073948010 0.402361510 C19 C 0.111369940 0.047574630 0.329682310 C20 C -0.234393840 0.083306340 0.449812670 C21 C -0.584502480 0.120970860 0.574920050 C22 C -0.726189990 0.102004130 0.546170310 C23 C 0.751778500 0.204579600 -0.044379580 C24 C 0.893487380 0.223537260 -0.015634090 C25 C 0.650375090 -0.262024270 0.222376860 C26 C 0.508700020 -0.280987410 0.193620460 N1 N 0.388565980 -0.230789380 0.190180240 N2 N 0.639122980 -0.197254550 0.241019190 N3 N -0.601058580 0.076151780 0.472703050 N4 N -0.350501800 0.109697720 0.523539450 N5 N 0.583452620 0.158347790 -0.000585340 N6 N 0.833997880 0.191882560 0.050256300 O1 O -0.932325910 0.109317420 0.585335810 O2 O -0.672602210 0.144074630 0.638042010 O3 O 0.786053490 0.228592590 -0.101280460 O4 O 1.045842260 0.263338310 -0.048591480 O5 O 0.763254830 -0.301217080 0.228111970 O6 O 0.503563720 -0.335977800 0.175390000 H1 H 0.028652440 -0.011494270 0.201504170 H2 H 0.156526710 -0.132884060 0.183796410 H3 H 0.615611490 -0.071440260 0.276940850 H4 H 0.257507650 0.068627030 0.084984680 H5 H 0.469182580 0.047467960 0.290887950 H6 H -0.355901040 0.026060120 0.330084340 H7 H 0.716580100 0.130068560 0.178136800 H8 H 0.103166480 0.087517940 0.423229430 H9 H 0.491491760 0.146346140 -0.020233600 H10 H 0.928857420 0.204876230 0.068508630 H11 H -0.259392490 0.122436200 0.543288830 H12 H -0.696749230 0.063888790 0.454545780 H13 H 0.296029630 -0.244022190 0.171119860 H14 H 0.733370170 -0.185487130 0.259872100 #END data_TH5_00898 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.4885 _cell_length_b 13.0005 _cell_length_c 21.4999 _cell_angle_alpha 90.0 _cell_angle_beta 59.2486 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.552523260 0.440467420 0.227413240 C2 C 0.360499360 0.610276310 0.427153740 C3 C 0.623133070 0.541181910 0.107933250 C4 C 0.694432990 0.621566660 0.061893280 C5 C 0.546121330 0.559303190 0.317422260 C6 C 0.766102230 0.683931790 0.079965660 C7 C 0.288830300 0.547909230 0.409083420 C8 C 0.766543460 0.665979430 0.144097790 C9 C 0.650409320 0.379988100 0.234808740 C10 C 0.346520450 0.490963230 0.344698880 C11 C 0.685161450 0.555887820 0.260861080 C12 C 0.695899470 0.586480020 0.189229950 C13 C 0.765709620 0.231498470 0.234370410 C14 C 0.624102680 0.524000850 0.171124160 C15 C 0.671733490 0.275187240 0.225552670 C16 C 0.474322660 0.496825220 0.299318260 C17 C 0.489936900 0.615763810 0.380860180 C18 C 0.815137000 0.399978040 0.261723730 C19 C 0.722205590 0.442464990 0.252916470 C20 C 0.837373260 0.293861500 0.252447670 C21 C 0.959584070 0.143724600 0.252833580 C22 C 0.881076610 0.075408040 0.233033260 C23 C 0.094142700 0.597514870 0.521355230 C24 C 0.172652990 0.665843930 0.541147630 C25 C 0.841921780 0.787438760 -0.031770680 C26 C 0.763402920 0.719125150 -0.051565310 N1 N 0.696764680 0.642204750 -0.002425280 N2 N 0.835596080 0.763015880 0.032583580 N3 N 0.791045730 0.126330690 0.225667290 N4 N 0.929865730 0.247136970 0.260688430 N5 N 0.160378200 0.544776800 0.456727150 N6 N 0.299211650 0.665582980 0.491734960 O1 O 0.897421930 -0.016274050 0.224591590 O2 O 1.041348770 0.108960470 0.260875010 O3 O -0.017536290 0.590753530 0.559829370 O4 O 0.126381720 0.716019130 0.596106730 O5 O 0.904497010 0.857424800 -0.070008280 O6 O 0.760551120 0.732203220 -0.106290910 H1 H 0.496793070 0.391973600 0.213362610 H2 H 0.567980100 0.493351460 0.093439340 H3 H 0.822344780 0.714707270 0.157585060 H4 H 0.290185060 0.442921940 0.331214830 H5 H 0.740883460 0.604383300 0.274916870 H6 H 0.616788390 0.226227500 0.211556800 H7 H 0.544562300 0.664274610 0.395356100 H8 H 0.871141610 0.447570050 0.275716560 H9 H 0.107396270 0.500073260 0.444405690 H10 H 0.349739310 0.710960420 0.505508590 H11 H 0.982384540 0.291187400 0.273736150 H12 H 0.740052450 0.080310640 0.212615450 H13 H 0.645460980 0.597825220 -0.016194590 H14 H 0.887813430 0.808701050 0.044910510 #END data_TH5_00899 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.6557 _cell_length_b 11.1039 _cell_length_c 29.2223 _cell_angle_alpha 90.0 _cell_angle_beta 60.1663 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.127050900 0.696574050 0.182118720 C2 C 0.155444030 1.071569320 0.138967480 C3 C 0.028466850 0.579548100 0.174427970 C4 C 0.001928350 0.540119020 0.141977410 C5 C 0.170204520 0.860463310 0.117681070 C6 C 0.038239300 0.568377070 0.088081160 C7 C 0.119135580 1.043312770 0.192863320 C8 C 0.101125330 0.636096680 0.066579530 C9 C 0.202994400 0.647201950 0.153168320 C10 C 0.108385950 0.922709480 0.209131850 C11 C 0.194252360 0.748873330 0.082372130 C12 C 0.126943640 0.674655420 0.098889850 C13 C 0.306440590 0.542415180 0.142746200 C14 C 0.090567810 0.646344170 0.152883330 C15 C 0.236120660 0.581120130 0.174952470 C16 C 0.133828950 0.832155330 0.171674310 C17 C 0.181043860 0.979253740 0.101281350 C18 C 0.308783270 0.637675450 0.067106030 C19 C 0.239372350 0.675514590 0.099174860 C20 C 0.342753560 0.570679780 0.088850900 C21 C 0.451078590 0.463980390 0.075584580 C22 C 0.411300130 0.433021450 0.134624970 C23 C 0.102235240 1.259595550 0.217327550 C24 C 0.142004530 1.290550020 0.158285940 C25 C -0.051440660 0.460235830 0.074320390 C26 C -0.091220930 0.429288520 0.133362550 N1 N -0.060425140 0.472567170 0.161681670 N2 N 0.009913030 0.527308250 0.057277580 N3 N 0.342296670 0.475584240 0.162696590 N4 N 0.412641210 0.530341190 0.058293620 N5 N 0.094592400 1.138018630 0.228975260 N6 N 0.164932130 1.192755530 0.124572000 O1 O 0.438745660 0.375514250 0.154802970 O2 O 0.511659190 0.432247210 0.046573950 O3 O 0.079413840 1.336563800 0.250961460 O4 O 0.152308330 1.393306680 0.142730610 O5 O -0.072626020 0.427946760 0.045108360 O6 O -0.145552650 0.371226600 0.153341820 H1 H 0.098817240 0.674604160 0.224027200 H2 H -0.000048550 0.557181070 0.216099040 H3 H 0.128824460 0.657483920 0.024808340 H4 H 0.080209080 0.901808450 0.250951170 H5 H 0.222485850 0.770852640 0.040464610 H6 H 0.208486490 0.558757710 0.216625630 H7 H 0.209085660 1.002100680 0.059657730 H8 H 0.337369830 0.659074620 0.025337530 H9 H 0.068278150 1.119010540 0.268035950 H10 H 0.191052430 1.214556360 0.085792260 H11 H 0.439548460 0.550052110 0.019304700 H12 H 0.316761040 0.454486590 0.201548240 H13 H -0.087240010 0.451472550 0.200531400 H14 H 0.035544480 0.547012840 0.018285760 #END data_TH5_00900 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 17.807 _cell_length_b 11.1758 _cell_length_c 13.6009 _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 0.720312350 0.511065040 0.804968550 C2 C 0.628551190 0.725045850 0.570772080 C3 C 0.760042610 0.292844940 0.762988950 C4 C 0.805499170 0.216898870 0.706616590 C5 C 0.731692980 0.633466010 0.656681990 C6 C 0.855792130 0.265131030 0.637939550 C7 C 0.578258410 0.676818250 0.639449980 C8 C 0.860679410 0.389359100 0.625560930 C9 C 0.778447160 0.594116320 0.851672560 C10 C 0.605069020 0.606475690 0.717174680 C11 C 0.813389680 0.600330210 0.677866230 C12 C 0.815606840 0.463666650 0.681498650 C13 C 0.841327870 0.701087250 0.981193870 C14 C 0.765224070 0.415347370 0.750301250 C15 C 0.784472450 0.623027210 0.950226650 C16 C 0.681309270 0.585148670 0.725482790 C17 C 0.705709530 0.702985890 0.579745010 C18 C 0.885105130 0.719552170 0.812802210 C19 C 0.828829640 0.642439650 0.782871180 C20 C 0.891617640 0.749326300 0.912516840 C21 C 0.958791740 0.861834440 1.042809810 C22 C 0.903699770 0.808994010 1.118042050 C23 C 0.469589100 0.768982390 0.554122080 C24 C 0.524682910 0.821805500 0.478881840 C25 C 0.899644220 0.062830180 0.589675170 C26 C 0.844545810 0.009993480 0.664902750 N1 N 0.802495600 0.092816040 0.716485990 N2 N 0.899918960 0.186247370 0.583447930 N3 N 0.849888830 0.733151540 1.079625390 N4 N 0.947305860 0.826601360 0.946586840 N5 N 0.501982560 0.701064370 0.627674460 N6 N 0.599406800 0.794496420 0.494641270 O1 O 0.907495740 0.832493890 1.204534030 O2 O 1.008493180 0.929338890 1.066627510 O3 O 0.402760320 0.785996790 0.548884890 O4 O 0.503753630 0.882815780 0.410953230 O5 O 0.939697150 0.000355600 0.539742290 O6 O 0.838688660 -0.096501870 0.677637650 H1 H 0.681204730 0.473563710 0.858369560 H2 H 0.721297460 0.254594740 0.815953700 H3 H 0.899795730 0.425781140 0.572195230 H4 H 0.565661470 0.569560770 0.769941080 H5 H 0.852492760 0.637836400 0.624461830 H6 H 0.745831880 0.586177140 1.003986820 H7 H 0.744167000 0.740746330 0.526186800 H8 H 0.924323420 0.757388080 0.760234740 H9 H 0.464982490 0.666848220 0.676702980 H10 H 0.635043250 0.829925880 0.444476320 H11 H 0.984040670 0.862140710 0.897852570 H12 H 0.813985830 0.699032270 1.130077150 H13 H 0.766435960 0.056669680 0.765779950 H14 H 0.936502090 0.219759920 0.533562150 #END data_TH5_00901 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.5913 _cell_length_b 23.3739 _cell_length_c 18.8054 _cell_angle_alpha 90.0 _cell_angle_beta 103.5119 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.874219890 0.555657980 0.815225310 C2 C 0.604819490 0.577582240 0.588600250 C3 C 1.041625930 0.643909220 0.883988930 C4 C 1.030275670 0.700372670 0.907555040 C5 C 0.624479180 0.589470230 0.717275430 C6 C 0.863289000 0.728940490 0.891694620 C7 C 0.771801280 0.549012840 0.604459840 C8 C 0.707479600 0.701075430 0.852249670 C9 C 0.731075860 0.525773100 0.847231790 C10 C 0.865374860 0.540695310 0.677287790 C11 C 0.565174190 0.608528700 0.785871170 C12 C 0.719894240 0.645347140 0.829195950 C13 C 0.607459690 0.454022790 0.913382580 C14 C 0.887182110 0.616727290 0.845086340 C15 C 0.753296160 0.475917370 0.887959080 C16 C 0.791764950 0.560850410 0.733163840 C17 C 0.531226970 0.597864210 0.645551160 C18 C 0.419145430 0.533078050 0.856215820 C19 C 0.563784570 0.554391230 0.831340600 C20 C 0.440469550 0.482587950 0.897518220 C21 C 0.305241580 0.409971040 0.964968680 C22 C 0.488170270 0.378678010 0.982345160 C23 C 0.759332240 0.535410500 0.472565780 C24 C 0.576415620 0.566712260 0.455191800 C25 C 1.002982240 0.816503200 0.955324680 C26 C 1.185912400 0.785209680 0.972694060 N1 N 1.181759990 0.729740670 0.946925180 N2 N 0.858285600 0.785081030 0.916200510 N3 N 0.622583830 0.403941450 0.954644110 N4 N 0.299096680 0.459275410 0.923909960 N5 N 0.839915060 0.529561770 0.546095580 N6 N 0.516441780 0.584900000 0.515373480 O1 O 0.511819440 0.335093330 1.017745180 O2 O 0.176501740 0.392462440 0.985903100 O3 O 0.827078100 0.517311570 0.425030060 O4 O 0.491779430 0.574697950 0.393181540 O5 O 0.987760960 0.865137440 0.974657460 O6 O 1.323100620 0.807774100 1.006491430 H1 H 1.004062460 0.533443560 0.827556250 H2 H 1.171549420 0.622178960 0.896556180 H3 H 0.578875080 0.723575650 0.840258650 H4 H 0.994549360 0.518526450 0.688971940 H5 H 0.435330060 0.630742190 0.773534480 H6 H 0.881996590 0.453474330 0.900544430 H7 H 0.401868840 0.619923230 0.632680950 H8 H 0.289307550 0.554859830 0.844238580 H9 H 0.960363660 0.508849970 0.556696920 H10 H 0.395729940 0.605454200 0.503069900 H11 H 0.177691430 0.479428960 0.912895440 H12 H 0.742350770 0.382835570 0.966534110 H13 H 1.303300780 0.709668200 0.958783000 H14 H 0.738651180 0.806266330 0.905159600 #END data_TH5_00902 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 34.2101 _cell_length_b 11.7962 _cell_length_c 27.0835 _cell_angle_alpha 90.0 _cell_angle_beta 145.8196 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.463783030 1.106816710 0.512187940 C2 C 0.288296240 0.963986330 0.405561230 C3 C 0.441700820 1.285452760 0.434926500 C4 C 0.419143530 1.398286580 0.409049460 C5 C 0.378402560 1.103701920 0.489898670 C6 C 0.396275940 1.453413770 0.428039160 C7 C 0.311164650 0.908856590 0.386573840 C8 C 0.395939720 1.395763850 0.472923230 C9 C 0.519723880 1.112990000 0.610674850 C10 C 0.368055090 0.951687690 0.419584800 C11 C 0.421461040 1.208840310 0.547332160 C12 C 0.418286840 1.284410710 0.498219570 C13 C 0.631846700 1.083589090 0.765171080 C14 C 0.441197090 1.229184610 0.479197110 C15 C 0.586745330 1.070849630 0.677771840 C16 C 0.401311380 1.048474300 0.470875310 C17 C 0.322294140 1.062005770 0.457581810 C18 C 0.540985460 1.181148880 0.715771610 C19 C 0.496814480 1.168213130 0.629699300 C20 C 0.608978240 1.138708840 0.784161140 C21 C 0.723482420 1.110994960 0.944299180 C22 C 0.748533040 1.050610010 0.923496210 C23 C 0.219364310 0.762245090 0.298767590 C24 C 0.194308440 0.822644280 0.319561040 C25 C 0.372453590 1.630289580 0.356597710 C26 C 0.397498950 1.569896760 0.335789080 N1 N 0.418586630 1.458882370 0.364270060 N2 N 0.374287790 1.565671090 0.401054020 N3 N 0.699897170 1.042704490 0.835252310 N4 N 0.655596460 1.149476020 0.872038540 N5 N 0.275800150 0.811617840 0.334565810 N6 N 0.231504820 0.918405520 0.371353230 O1 O 0.806699090 1.012922200 0.980580960 O2 O 0.760782280 1.123632030 1.018715390 O3 O 0.191450910 0.677625910 0.254232840 O4 O 0.145515140 0.788353620 0.292341090 O5 O 0.352615920 1.727385160 0.335370550 O6 O 0.398520780 1.616673120 0.297217500 H1 H 0.481563650 1.063948610 0.497422030 H2 H 0.459303440 1.243557750 0.419906010 H3 H 0.378134910 1.439216350 0.487298350 H4 H 0.385341080 0.908369780 0.404495380 H5 H 0.403676730 1.251701650 0.562094880 H6 H 0.604964310 1.028045220 0.663782600 H7 H 0.304177960 1.104035800 0.471894870 H8 H 0.523798490 1.223680560 0.731182880 H9 H 0.291719920 0.770879580 0.320299740 H10 H 0.214393490 0.957295450 0.384504960 H11 H 0.639826910 1.189089540 0.886776280 H12 H 0.717152800 1.002697920 0.822562400 H13 H 0.434943950 1.420188430 0.350080090 H14 H 0.357625850 1.606600690 0.414298680 #END data_TH5_00903 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 15.4036 _cell_length_b 14.6306 _cell_length_c 21.3728 _cell_angle_alpha 37.7014 _cell_angle_beta 143.7405 _cell_angle_gamma 131.7243 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.659358770 0.210446480 0.330970730 C2 C 1.050487060 0.503435790 0.428767220 C3 C 0.530705210 0.220856560 0.142089520 C4 C 0.541066550 0.203663120 0.092444980 C5 C 0.921996380 0.281544850 0.431689520 C6 C 0.672434180 0.162449090 0.164253140 C7 C 0.919122530 0.544647950 0.356963730 C8 C 0.793578890 0.138390000 0.285778750 C9 C 0.704159380 0.059125100 0.462487960 C10 C 0.788518640 0.453412630 0.322460430 C11 C 0.902484320 0.134172350 0.463867770 C12 C 0.782407440 0.155610140 0.334047550 C13 C 0.685572250 -0.169520840 0.635172380 C14 C 0.650801340 0.196895710 0.262110700 C15 C 0.629251610 -0.033620220 0.512188380 C16 C 0.790393460 0.322833020 0.359753540 C17 C 1.051392010 0.370941940 0.466148300 C18 C 0.892129280 -0.116084810 0.655885620 C19 C 0.835767570 0.017838240 0.534428730 C20 C 0.816944560 -0.210730920 0.706984840 C21 C 0.803925050 -0.448347190 0.888335840 C22 C 0.660015080 -0.403200760 0.809670290 C23 C 1.045427320 0.775281860 0.350615630 C24 C 1.189331420 0.730142110 0.429264410 C25 C 0.565484160 0.167540200 -0.007291400 C26 C 0.421579760 0.212700330 -0.085958920 N1 N 0.423352810 0.226469830 -0.027985790 N2 N 0.677829960 0.146635380 0.111114600 N3 N 0.614450810 -0.267090200 0.689776810 N4 N 0.868941960 -0.346917380 0.828890310 N5 N 0.923324050 0.677386900 0.321857420 N6 N 1.177797110 0.597547020 0.460960030 O1 O 0.592107400 -0.481697030 0.850373170 O2 O 0.855895750 -0.564466900 0.994565270 O3 O 1.040227740 0.888495170 0.316661280 O4 O 1.304018240 0.805757150 0.460820750 O5 O 0.578693730 0.151683870 -0.046785380 O6 O 0.314902080 0.234483580 -0.190999630 H1 H 0.557213150 0.242495160 0.275136300 H2 H 0.428505670 0.252787180 0.085723060 H3 H 0.894766070 0.106520370 0.340582570 H4 H 0.687419140 0.486340310 0.266859400 H5 H 1.004635920 0.102132980 0.519702940 H6 H 0.527468810 -0.002771490 0.457392280 H7 H 1.153677230 0.340058150 0.521724230 H8 H 0.993741100 -0.149036970 0.712271670 H9 H 0.829313250 0.708612110 0.269991680 H10 H 1.273509510 0.569255320 0.512789510 H11 H 0.963682610 -0.378195590 0.881890300 H12 H 0.519464340 -0.238840840 0.639066750 H13 H 0.327767360 0.256299170 -0.080974410 H14 H 0.771967280 0.116923850 0.161841100 #END data_TH5_00904 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 17.2666 _cell_length_b 18.4511 _cell_length_c 17.2669 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.711968820 0.046457540 0.703233480 C2 C 0.831382810 0.251045720 0.713885220 C3 C 0.568101970 0.047824030 0.658265490 C4 C 0.514723280 0.064703610 0.599861490 C5 C 0.779107890 0.149276130 0.644257970 C6 C 0.540343940 0.095009540 0.529962210 C7 C 0.805765140 0.220739400 0.783784470 C8 C 0.619369560 0.108469610 0.518394830 C9 C 0.769097210 -0.002241620 0.660039930 C10 C 0.766569930 0.154241300 0.783695440 C11 C 0.759386080 0.102545930 0.573870170 C12 C 0.671658560 0.091649000 0.576343460 C13 C 0.848150830 -0.107377910 0.636881480 C14 C 0.645991730 0.061286920 0.646368480 C15 C 0.795475640 -0.069519240 0.683511780 C16 C 0.753442170 0.118915730 0.714283280 C17 C 0.817834840 0.214886400 0.643820850 C18 C 0.846750480 -0.008873920 0.543645860 C19 C 0.794766760 0.028119980 0.590015450 C20 C 0.873775950 -0.077070410 0.566985070 C21 C 0.956453670 -0.184026130 0.539838570 C22 C 0.928384600 -0.217225550 0.616408450 C23 C 0.858465640 0.324215810 0.858828430 C24 C 0.886522940 0.357418980 0.782254810 C25 C 0.406231590 0.099969980 0.478761670 C26 C 0.378164540 0.066776320 0.555336170 N1 N 0.435592380 0.052243470 0.608872230 N2 N 0.485222410 0.110951340 0.473468340 N3 N 0.876548820 -0.175345610 0.657825310 N4 N 0.926190740 -0.116634000 0.522426820 N5 N 0.820499710 0.258585250 0.852102990 N6 N 0.870130590 0.317289540 0.716699730 O1 O 0.950329510 -0.275815220 0.638473490 O2 O 1.001772250 -0.214962600 0.498106220 O3 O 0.869052100 0.353704180 0.920336040 O4 O 0.920476100 0.414573910 0.779965720 O5 O 0.362039240 0.115267470 0.427107830 O6 O 0.310587610 0.054425820 0.567482530 H1 H 0.692048580 0.022893330 0.757586200 H2 H 0.547664860 0.024377480 0.712160160 H3 H 0.638597500 0.131946600 0.464072030 H4 H 0.746977540 0.131251030 0.838125610 H5 H 0.779309200 0.126114400 0.519520620 H6 H 0.776002820 -0.093464730 0.737513010 H7 H 0.837909970 0.238814550 0.590031860 H8 H 0.866951770 0.014103950 0.489432600 H9 H 0.802349400 0.237371890 0.903040410 H10 H 0.888973610 0.339848930 0.666682570 H11 H 0.945216540 -0.095446670 0.471797280 H12 H 0.858572360 -0.197926210 0.708149640 H13 H 0.416219330 0.030391350 0.659045380 H14 H 0.502852310 0.132861100 0.422684800 #END data_TH5_00905 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 21.611 _cell_length_b 17.5067 _cell_length_c 13.3834 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.265203880 0.297148050 0.575633850 C2 C 0.353407260 0.370762950 0.303748990 C3 C 0.144867390 0.300964860 0.581763690 C4 C 0.088736890 0.275581510 0.541213380 C5 C 0.297753190 0.278670610 0.402315990 C6 C 0.088725680 0.224844220 0.460181330 C7 C 0.353420730 0.421499180 0.384780840 C8 C 0.144844770 0.199439180 0.419613020 C9 C 0.297788550 0.221728400 0.598958810 C10 C 0.325363270 0.400482890 0.475077690 C11 C 0.265183740 0.203248230 0.425665710 C12 C 0.200032130 0.224779440 0.460087560 C13 C 0.353474890 0.129637160 0.697484220 C14 C 0.200043350 0.275607230 0.541267390 C15 C 0.325399970 0.201444290 0.688325010 C16 C 0.297765280 0.329499140 0.483493680 C17 C 0.325337590 0.298954490 0.312926100 C18 C 0.325384080 0.099920370 0.526175640 C19 C 0.297779540 0.170900060 0.517779270 C20 C 0.353467750 0.078901760 0.616450800 C21 C 0.410860400 -0.018400320 0.714218220 C22 C 0.410870180 0.037179230 0.802985690 C23 C 0.410800880 0.518794600 0.286978970 C24 C 0.410781160 0.463217070 0.198207510 C25 C -0.026007200 0.222461330 0.456314100 C26 C -0.025994810 0.278046900 0.545076570 N1 N 0.031834960 0.299372270 0.579185160 N2 N 0.031812840 0.201088440 0.422214070 N3 N 0.381948520 0.106350990 0.785864280 N4 N 0.381936710 0.008070080 0.628888890 N5 N 0.381881070 0.492333500 0.372317160 N6 N 0.381859830 0.394048210 0.215350620 O1 O 0.434575510 0.021153870 0.881927970 O2 O 0.434547810 -0.080734320 0.719213290 O3 O 0.434508540 0.581116920 0.281981250 O4 O 0.434465540 0.479239710 0.119248160 O5 O -0.073386910 0.199339070 0.419320390 O6 O -0.073364170 0.301241210 0.582027640 H1 H 0.265214110 0.336600690 0.638641230 H2 H 0.144363760 0.340239030 0.644493180 H3 H 0.144323210 0.160164490 0.356884440 H4 H 0.325628230 0.440183600 0.537349910 H5 H 0.265176430 0.163799460 0.362654180 H6 H 0.325661880 0.240295360 0.751507740 H7 H 0.325586140 0.260101760 0.249745040 H8 H 0.325635670 0.060222430 0.463900090 H9 H 0.382261510 0.529579640 0.430182000 H10 H 0.382216310 0.358019200 0.156181460 H11 H 0.382298070 -0.029179370 0.571027130 H12 H 0.382326840 0.142380960 0.845032250 H13 H 0.031105260 0.336020470 0.637691250 H14 H 0.031066100 0.164451740 0.363696170 #END data_TH5_00906 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 23.398 _cell_length_b 23.398 _cell_length_c 23.398 _cell_angle_alpha 117.5507 _cell_angle_beta 117.5507 _cell_angle_gamma 117.5507 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.962157120 0.104056020 0.696081900 C2 C 0.831797870 -0.084714980 0.387911490 C3 C 1.191930790 0.346819680 0.918536780 C4 C 1.280084800 0.467270640 0.994066900 C5 C 0.882084970 0.046518750 0.534893450 C6 C 1.244576020 0.480768160 0.941381180 C7 C 0.867301710 -0.098216810 0.440592870 C8 C 1.120877620 0.373828800 0.813109760 C9 C 0.853553360 0.054582520 0.641461550 C10 C 0.910449090 -0.038805810 0.541101920 C11 C 0.896439570 0.129034750 0.598574060 C12 C 1.034473050 0.255300060 0.739243120 C13 C 0.693717440 -0.039736840 0.586281660 C14 C 1.070045330 0.241778430 0.792024730 C15 C 0.792071570 0.001075840 0.640453970 C16 C 0.917655990 0.032995240 0.587672320 C17 C 0.839399890 -0.011789850 0.435679580 C18 C 0.721006900 0.028070910 0.535015710 C19 C 0.817976600 0.068099820 0.588676060 C20 C 0.658202120 -0.026247970 0.533587990 C21 C 0.491797160 -0.122823850 0.474257810 C22 C 0.530699660 -0.137604500 0.531977400 C23 C 0.817101390 -0.234145790 0.291532930 C24 C 0.778218800 -0.219345350 0.233829340 C25 C 1.459429250 0.713828850 1.147167380 C26 C 1.498330400 0.699041620 1.204880000 N1 N 1.404129410 0.576225070 1.122072060 N2 N 1.335345550 0.602372150 1.020012960 N3 N 0.628657340 -0.094285430 0.582785660 N4 N 0.559855740 -0.068159760 0.480705720 N5 N 0.858211580 -0.171632590 0.390105850 N6 N 0.789425310 -0.145487080 0.288047580 O1 O 0.478888310 -0.183910720 0.532555310 O2 O 0.407591450 -0.156795410 0.426769540 O3 O 0.811855400 -0.296184650 0.252972760 O4 O 0.740593670 -0.269040370 0.147205450 O5 O 1.532649940 0.815953250 1.209127840 O6 O 1.603964750 0.788844990 1.314919970 H1 H 0.989765350 0.093557520 0.737045680 H2 H 1.220384080 0.337409380 0.960252190 H3 H 1.094358800 0.385316040 0.773256050 H4 H 0.937705380 -0.049858750 0.581208730 H5 H 0.868828160 0.139526580 0.557603050 H6 H 0.818828650 -0.009800340 0.680990860 H7 H 0.811678500 -0.001947410 0.394216740 H8 H 0.692777360 0.038076860 0.493969480 H9 H 0.883511780 -0.182255740 0.427172340 H10 H 0.763457870 -0.136601100 0.249035110 H11 H 0.533153610 -0.059038710 0.442293860 H12 H 0.653238670 -0.104660110 0.620463570 H13 H 1.431169260 0.567970850 1.161453030 H14 H 1.311098880 0.613614990 0.983307000 #END data_TH5_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,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 18.8783 _cell_length_b 10.7413 _cell_length_c 12.5774 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.667262770 0.937622860 0.716027220 C2 C 0.497766600 0.773335370 0.897021360 C3 C 0.667495320 1.178751050 0.695595000 C4 C 0.669688560 1.295276770 0.745574370 C5 C 0.608198810 0.883808480 0.882851180 C6 C 0.673603490 1.302865410 0.856685300 C7 C 0.493852350 0.765742240 0.785911720 C8 C 0.675327060 1.193936680 0.917932950 C9 C 0.733281370 0.874617830 0.761378560 C10 C 0.547573900 0.817645500 0.723100560 C11 C 0.674507490 0.951666090 0.921662320 C12 C 0.673138260 1.079312130 0.867959490 C13 C 0.843220850 0.761462890 0.758387140 C14 C 0.669217690 1.071709770 0.756647600 C15 C 0.785827910 0.814727860 0.704333500 C16 C 0.604276780 0.876204480 0.771540610 C17 C 0.555407300 0.832837450 0.945441250 C18 C 0.793658840 0.829899810 0.926669570 C19 C 0.737202450 0.882215790 0.872690870 C20 C 0.847133790 0.769043350 0.869498050 C21 C 0.960642510 0.652775090 0.871613810 C22 C 0.956354740 0.644467120 0.749896830 C23 C 0.379845080 0.651488350 0.795318510 C24 C 0.384129700 0.659816450 0.917036250 C25 C 0.674250440 1.533668980 0.850472780 C26 C 0.669956060 1.525355710 0.728755390 N1 N 0.668085170 1.406019720 0.687799280 N2 N 0.675667640 1.420720780 0.903036030 N3 N 0.897593630 0.700055610 0.704742650 N4 N 0.905172040 0.714736090 0.919981720 N5 N 0.435558790 0.705706740 0.741145820 N6 N 0.443144250 0.720405820 0.956379980 O1 O 1.001360370 0.592842430 0.697879670 O2 O 1.009226380 0.608091390 0.920998200 O3 O 0.331066860 0.600978400 0.750689760 O4 O 0.338917010 0.616258650 0.973813490 O5 O 0.676209020 1.632284610 0.896423060 O6 O 0.668329480 1.617045350 0.673298910 H1 H 0.664217690 0.931719120 0.629630760 H2 H 0.664469200 1.173905580 0.609531830 H3 H 0.678358320 1.200841260 1.003893140 H4 H 0.544033810 0.811262400 0.637154800 H5 H 0.677547910 0.957564040 1.008059440 H6 H 0.783304960 0.808338750 0.618307130 H7 H 0.557930000 0.838201300 1.031518640 H8 H 0.797193260 0.835245450 1.012667620 H9 H 0.432003130 0.699487570 0.661004040 H10 H 0.445239700 0.725162290 1.036710540 H11 H 0.908728310 0.719465290 1.000197830 H12 H 0.895493830 0.693823330 0.624485860 H13 H 0.665250260 1.402021720 0.607489490 H14 H 0.678495270 1.427684360 0.983198690 #END data_TH5_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,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 14.7816 _cell_length_b 12.3859 _cell_length_c 16.8147 _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 0.526504060 0.846475140 0.032613240 C2 C 0.562511630 1.179505970 0.098754510 C3 C 0.554485390 0.701079430 0.141628290 C4 C 0.530668650 0.659607150 0.216280150 C5 C 0.477836120 1.013677110 0.097040110 C6 C 0.461812480 0.708767370 0.260721940 C7 C 0.631366120 1.130348300 0.054310720 C8 C 0.416703140 0.799452970 0.230559520 C9 C 0.435396150 0.846981010 -0.010395210 C10 C 0.623167240 1.022102910 0.031181870 C11 C 0.399071190 0.937458230 0.114862240 C12 C 0.440639230 0.839862030 0.156829950 C13 C 0.329623930 0.812263880 -0.116061990 C14 C 0.509618610 0.790611600 0.112307120 C15 C 0.417390250 0.805184670 -0.085003180 C16 C 0.546815950 0.964429560 0.052517640 C17 C 0.485382270 1.120472850 0.120116480 C18 C 0.279608930 0.903565600 0.003921080 C19 C 0.366415740 0.896233660 0.034125410 C20 C 0.260769020 0.861430440 -0.071623270 C21 C 0.148518180 0.827935140 -0.178456800 C22 C 0.223946540 0.774078770 -0.227138710 C23 C 0.721861860 1.298988630 0.053982650 C24 C 0.646437240 1.352836920 0.102676030 C25 C 0.480306700 0.576051050 0.369985510 C26 C 0.555740970 0.522203230 0.321303860 N1 N 0.573733230 0.569578620 0.248597320 N2 N 0.440350820 0.664809230 0.334688020 N3 N 0.307841900 0.771453220 -0.190928850 N4 N 0.174460420 0.866700060 -0.104845410 N5 N 0.706889700 1.192121080 0.034383500 N6 N 0.573505980 1.287348850 0.120470900 O1 O 0.210373240 0.736849050 -0.292408530 O2 O 0.072101780 0.835556410 -0.203163290 O3 O 0.789285570 1.347163810 0.034430790 O4 O 0.651027530 1.445870270 0.123700350 O5 O 0.457894200 0.542731670 0.434515210 O6 O 0.596181950 0.444027880 0.345278630 H1 H 0.580045160 0.808252180 -0.001944400 H2 H 0.607882500 0.662418970 0.107702910 H3 H 0.363499760 0.836905640 0.265441790 H4 H 0.676859670 0.984812480 -0.003212200 H5 H 0.345533540 0.975688840 0.149419420 H6 H 0.470204920 0.766964330 -0.119890310 H7 H 0.432469200 1.159292430 0.154526020 H8 H 0.225821450 0.941467460 0.037834560 H9 H 0.757170010 1.157721470 0.002297520 H10 H 0.524344340 1.323942970 0.152579130 H11 H 0.124036110 0.901969730 -0.073453850 H12 H 0.356865310 0.735725320 -0.223722610 H13 H 0.623605760 0.533219820 0.217198780 H14 H 0.390769980 0.699442020 0.367471760 #END data_TH5_00909 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.3881 _cell_length_b 22.2895 _cell_length_c 32.6528 _cell_angle_alpha 90.0 _cell_angle_beta 52.7314 _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 0.465125230 1.140473150 0.056987850 C2 C 0.316281240 0.990854120 0.161420410 C3 C 0.354443200 1.159886120 0.011273180 C4 C 0.236387020 1.172702430 0.016157590 C5 C 0.298529910 1.091565700 0.139579670 C6 C 0.112350780 1.179745580 0.065087110 C7 C 0.440318720 0.983811220 0.112492150 C8 C 0.106240340 1.173977940 0.109183270 C9 C 0.467138520 1.191613360 0.087710690 C10 C 0.493508840 1.031064280 0.076965690 C11 C 0.235569500 1.153507330 0.147542840 C12 C 0.223242870 1.161321600 0.104013660 C13 C 0.560417410 1.273869190 0.104764520 C14 C 0.347503800 1.154266930 0.054995660 C15 C 0.575406690 1.228871250 0.071697270 C16 C 0.422789960 1.084509720 0.090562490 C17 C 0.245299930 1.045158080 0.174876090 C18 C 0.327213210 1.242961230 0.169608590 C19 C 0.342879700 1.198668100 0.136729560 C20 C 0.436385180 1.280909990 0.153695280 C21 C 0.526723650 1.366030180 0.173561440 C22 C 0.662597150 1.358315870 0.119960600 C23 C 0.464436620 0.879674110 0.132719340 C24 C 0.328550400 0.887387460 0.186317430 C25 C -0.007998230 1.199060180 0.027343970 C26 C 0.127876980 1.191339910 -0.026256320 N1 N 0.237750800 1.178817880 -0.026648230 N2 N -0.002524820 1.192460390 0.068134690 N3 N 0.666283020 1.312621240 0.090533200 N4 N 0.426015230 1.326258750 0.185320220 N5 N 0.507456290 0.929023150 0.100755140 N6 N 0.267185360 0.942667890 0.195537230 O1 O 0.758944570 1.390110120 0.104872830 O2 O 0.509866510 1.404257890 0.203125240 O3 O 0.528563970 0.833602930 0.119710990 O4 O 0.279459010 0.847740200 0.217960820 O5 O -0.111855820 1.210095780 0.033123690 O6 O 0.137219620 1.195937380 -0.065132870 H1 H 0.561573460 1.134995580 0.018942190 H2 H 0.449950180 1.154520720 -0.026782450 H3 H 0.009711230 1.179513770 0.146880760 H4 H 0.589606850 1.025147570 0.039189890 H5 H 0.139122580 1.158980550 0.185589610 H6 H 0.671851300 1.223799530 0.033897780 H7 H 0.149365120 1.050146870 0.212853830 H8 H 0.231629000 1.248789520 0.207564990 H9 H 0.597148010 0.923271830 0.065567900 H10 H 0.177727890 0.947087420 0.231014200 H11 H 0.337064410 1.331890330 0.220766590 H12 H 0.756472940 1.308079020 0.055312880 H13 H 0.326581610 1.173844910 -0.062239220 H14 H -0.092832700 1.197666620 0.103210240 #END data_TH5_00910 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 9.7118 _cell_length_b 13.5181 _cell_length_c 11.9312 _cell_angle_alpha 90.0 _cell_angle_beta 60.099 _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 0.553094520 0.211310880 0.525213470 C2 C 0.743882090 0.341739100 0.147395220 C3 C 0.571215710 0.314183070 0.701814730 C4 C 0.531061260 0.401239010 0.775215320 C5 C 0.541833200 0.325130180 0.370678100 C6 C 0.440263860 0.474188030 0.758503970 C7 C 0.834677140 0.268788380 0.164103970 C8 C 0.389530310 0.460158750 0.668371990 C9 C 0.390210330 0.173835090 0.553876020 C10 C 0.778287830 0.223867280 0.285062720 C11 C 0.385055410 0.346318830 0.494283650 C12 C 0.429697390 0.374019880 0.596326360 C13 C 0.177718850 0.056975710 0.614916290 C14 C 0.520656190 0.300938120 0.613069830 C15 C 0.330268430 0.079422910 0.592496590 C16 C 0.632793830 0.252049280 0.387418200 C17 C 0.596597230 0.369846870 0.251625930 C18 C 0.148585830 0.225391250 0.559043570 C19 C 0.299250150 0.246914690 0.537129990 C20 C 0.086925210 0.129921880 0.598196550 C21 C -0.136359370 0.012884940 0.660346630 C22 C -0.036896540 -0.067025440 0.678657870 C23 C 1.047179660 0.282478640 -0.065278230 C24 C 0.947722620 0.362400930 -0.083579380 C25 C 0.446780620 0.581003090 0.924830180 C26 C 0.546256520 0.501093540 0.943129280 N1 N 0.578982570 0.418308940 0.865942710 N2 N 0.403098310 0.559622090 0.833569500 N3 N 0.111665170 -0.036984540 0.653966310 N4 N -0.064213230 0.104322400 0.621572740 N5 N 0.980481250 0.243132160 0.057767080 N6 N 0.804593140 0.384441030 0.025396910 O1 O -0.085872470 -0.150078320 0.712272720 O2 O -0.268208720 -0.003589050 0.678728370 O3 O 1.174556140 0.256267850 -0.152702720 O4 O 0.992247180 0.402784250 -0.186246430 O5 O 0.409860550 0.656970970 0.986188800 O6 O 0.592227380 0.510490180 1.019724120 H1 H 0.623697620 0.154587020 0.538204350 H2 H 0.641546390 0.258172810 0.715500420 H3 H 0.319294640 0.517091740 0.656180960 H4 H 0.849506500 0.167474450 0.296969500 H5 H 0.314460780 0.403042900 0.481282540 H6 H 0.399574900 0.022416210 0.605720560 H7 H 0.527239150 0.426392680 0.237660770 H8 H 0.077324930 0.281321120 0.546379690 H9 H 1.047380700 0.190558910 0.068354100 H10 H 0.740364220 0.437233890 0.011855770 H11 H -0.131189670 0.156225490 0.609909740 H12 H 0.175827300 -0.090438390 0.666435370 H13 H 0.644640200 0.366301240 0.879071280 H14 H 0.337605120 0.612967540 0.822574530 #END data_TH5_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 19.436 _cell_length_b 19.7979 _cell_length_c 16.1522 _cell_angle_alpha 90.0 _cell_angle_beta 103.208 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.006360740 0.238000830 0.482120300 C2 C -0.094231530 0.417009870 0.359517760 C3 C 0.141795960 0.243496650 0.546702690 C4 C 0.197682120 0.274262430 0.604701790 C5 C -0.043007370 0.351477870 0.483715400 C6 C 0.184086360 0.326906940 0.656773450 C7 C -0.080638500 0.364365290 0.307445870 C8 C 0.114590680 0.348842030 0.650898600 C9 C -0.042208320 0.216838880 0.539803810 C10 C -0.047997580 0.304947660 0.343982470 C11 C -0.018801780 0.335431360 0.578489310 C12 C 0.059746020 0.318199940 0.593480650 C13 C -0.115347730 0.142564580 0.600622180 C14 C 0.073366220 0.265459340 0.541316080 C15 C -0.071667930 0.153691060 0.543917540 C16 C -0.029388130 0.298738670 0.431549610 C17 C -0.075199990 0.410293820 0.448182900 C18 C -0.098880330 0.259035120 0.648107830 C19 C -0.055831070 0.269579080 0.591967680 C20 C -0.128947780 0.195209750 0.652689620 C21 C -0.204966880 0.121112410 0.717822800 C22 C -0.190070660 0.063442540 0.660782940 C23 C -0.132817740 0.429444860 0.176987360 C24 C -0.147702720 0.487118270 0.234030860 C25 C 0.311594440 0.338458390 0.724528850 C26 C 0.326488520 0.280791920 0.667481420 N1 N 0.267618180 0.254076300 0.612678930 N2 N 0.241281970 0.356056610 0.713547850 N3 N -0.146362210 0.079898340 0.607294960 N4 N -0.172709660 0.181880850 0.708155070 N5 N -0.100464620 0.373227170 0.219571960 N6 N -0.126801840 0.475204290 0.320441800 O1 O -0.214990130 0.007786820 0.662889110 O2 O -0.242286130 0.113498660 0.767459800 O3 O -0.148438550 0.433326590 0.100383430 O4 O -0.175716540 0.539052460 0.204951860 O5 O 0.358309800 0.366225570 0.775226870 O6 O 0.385613430 0.260519650 0.670644930 H1 H 0.016930830 0.197066420 0.441629210 H2 H 0.152892510 0.202783090 0.506687200 H3 H 0.104639170 0.389635700 0.691498180 H4 H -0.037708870 0.264497900 0.303100970 H5 H -0.029374650 0.376368490 0.618974850 H6 H -0.061476660 0.112595730 0.503891330 H7 H -0.085961600 0.451347760 0.487920190 H8 H -0.109745680 0.299446550 0.688692520 H9 H -0.090990540 0.335643290 0.181147470 H10 H -0.136954550 0.513655240 0.357224090 H11 H -0.183012730 0.219404090 0.746160630 H12 H -0.137030110 0.041390320 0.570093460 H13 H 0.278261280 0.216125050 0.575487070 H14 H 0.232289350 0.394132550 0.751568580 #END data_TH5_00912 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 20.69 _cell_length_b 19.6655 _cell_length_c 32.6612 _cell_angle_alpha 90.0 _cell_angle_beta 166.2635 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.117037140 0.536255120 0.505635470 C2 C 0.750951090 0.655638710 0.839901880 C3 C -0.304926770 0.600829830 0.274434850 C4 C -0.525713110 0.643911620 0.130527440 C5 C 0.310731980 0.602112450 0.568395830 C6 C -0.570544330 0.668101140 0.063134300 C7 C 0.795788370 0.631447680 0.907297810 C8 C -0.394631750 0.649235910 0.139581130 C9 C 0.070675090 0.479222380 0.446080680 C10 C 0.596275420 0.592339890 0.804159230 C11 C 0.034070950 0.581023310 0.380912020 C12 C -0.177212220 0.606698780 0.281580750 C13 C 0.024001280 0.364271300 0.393183850 C14 C -0.132303250 0.582464440 0.349093540 C15 C 0.069948500 0.410138300 0.453553630 C16 C 0.355646890 0.577879010 0.635911860 C17 C 0.506554960 0.640747170 0.669295310 C18 C -0.019730150 0.458540630 0.318715710 C19 C 0.025772620 0.503455180 0.378571290 C20 C -0.020810990 0.388459950 0.325801920 C21 C -0.071049510 0.271105190 0.268105690 C22 C -0.021949830 0.244607480 0.341925460 C23 C 1.251683720 0.685476840 1.190328780 C24 C 1.202555440 0.711982840 1.116493350 C25 C -0.978113260 0.732588180 -0.165281150 C26 C -0.928989280 0.706093770 -0.091445840 N1 N -0.705805540 0.663987900 0.050403080 N2 N -0.792648160 0.710847440 -0.080145340 N3 N 0.021156780 0.294155680 0.397743930 N4 N -0.065640900 0.341012850 0.267221100 N5 N 1.041848220 0.647490740 1.077659390 N6 N 0.955002930 0.694346920 0.947109690 O1 O -0.021347000 0.184634490 0.350185980 O2 O -0.111399800 0.233208360 0.214838500 O3 O 1.459523770 0.697214340 1.336631190 O4 O 1.369450310 0.745810170 1.201274090 O5 O -1.165939070 0.769791300 -0.288996400 O6 O -1.075871840 0.721229020 -0.153635280 H1 H 0.151904000 0.517445910 0.558042770 H2 H -0.272038340 0.582385560 0.325595150 H3 H -0.431145180 0.668245320 0.086407060 H4 H 0.633008710 0.573862000 0.857580070 H5 H -0.000775360 0.599834450 0.328517260 H6 H 0.104423550 0.390884300 0.505471500 H7 H 0.473879760 0.659717990 0.618376780 H8 H -0.054630200 0.476736150 0.266313960 H9 H 1.077144480 0.630373220 1.128126940 H10 H 0.925530680 0.712171960 0.900233400 H11 H -0.098323780 0.357718200 0.218204230 H12 H 0.053228610 0.275926090 0.446064530 H13 H -0.676014850 0.646935410 0.097637440 H14 H -0.827626930 0.728725020 -0.130258230 #END data_TH5_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 13.4557 _cell_length_b 24.3263 _cell_length_c 12.0992 _cell_angle_alpha 90.0 _cell_angle_beta 134.2196 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.723284270 0.614719800 0.052953840 C2 C 0.836299220 0.568254470 -0.190709470 C3 C 0.885831780 0.583249260 0.338674150 C4 C 1.018677420 0.584473260 0.488567200 C5 C 0.860855150 0.624292480 -0.009036300 C6 C 1.125158250 0.614178500 0.519635680 C7 C 0.729815940 0.538550500 -0.221782750 C8 C 1.098905910 0.642689270 0.400842990 C9 C 0.690439000 0.675949710 0.016477160 C10 C 0.688852400 0.551924000 -0.145741490 C11 C 0.920349740 0.669695500 0.110451040 C12 C 0.967494680 0.641260910 0.253234150 C13 C 0.557198440 0.759036430 -0.068371060 C14 C 0.860820690 0.611502890 0.222110210 C15 C 0.571138580 0.702286550 -0.041119970 C16 C 0.754181710 0.594534040 -0.040162690 C17 C 0.901933130 0.611365100 -0.083563770 C18 C 0.784201020 0.761727080 0.021031750 C19 C 0.797109850 0.705708650 0.047596160 C20 C 0.663673930 0.788741270 -0.037313360 C21 C 0.531324880 0.875775200 -0.123301050 C22 C 0.414683410 0.843234460 -0.157328660 C23 C 0.699499290 0.479405040 -0.410528670 C24 C 0.816157900 0.511941700 -0.376478230 C25 C 1.292867520 0.587693450 0.795738430 C26 C 1.176224420 0.555148900 0.761701270 N1 N 1.049445400 0.556716320 0.610222060 N2 N 1.255714210 0.614258400 0.670406240 N3 N 0.439136680 0.787583000 -0.126317790 N4 N 0.645393790 0.845125300 -0.066159760 N5 N 0.667416750 0.495995000 -0.329212020 N6 N 0.873680410 0.553538590 -0.269029300 O1 O 0.309345220 0.865032080 -0.207627670 O2 O 0.523172150 0.924684080 -0.145225380 O3 O 0.640472420 0.442019480 -0.502050070 O4 O 0.854334240 0.501659050 -0.439616720 O5 O 1.408618350 0.589716220 0.923302580 O6 O 1.194799090 0.530052940 0.860904570 H1 H 0.640486140 0.591621640 0.028791860 H2 H 0.804129380 0.560131200 0.315851180 H3 H 1.182060950 0.665558650 0.426120280 H4 H 0.606312880 0.528670470 -0.170628670 H5 H 1.003146040 0.692791450 0.134604010 H6 H 0.488100910 0.679674110 -0.065552850 H7 H 0.984246290 0.634102810 -0.060351920 H8 H 0.866010270 0.785104010 0.044680970 H9 H 0.590355130 0.474175720 -0.352858240 H10 H 0.950417180 0.574617490 -0.247787360 H11 H 0.721402310 0.867127290 -0.044287510 H12 H 0.361359010 0.766681900 -0.149319100 H13 H 0.973603440 0.535079020 0.589547790 H14 H 1.333655450 0.635528290 0.694608650 #END data_TH5_00914 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 21.8271 _cell_length_b 10.2258 _cell_length_c 12.1069 _cell_angle_alpha 90.0 _cell_angle_beta 71.0247 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.283149160 0.777203220 0.574948760 C2 C 0.228106540 1.053277980 0.858754270 C3 C 0.300119190 0.866401960 0.365744630 C4 C 0.333979220 0.951619420 0.276022770 C5 C 0.306434950 0.952414310 0.692905830 C6 C 0.382437140 1.033027200 0.290666220 C7 C 0.179649120 0.971868350 0.844114430 C8 C 0.397084260 1.029305530 0.395047890 C9 C 0.338381240 0.701053260 0.596770270 C10 C 0.194867340 0.880225860 0.753151490 C11 C 0.372830560 0.927866510 0.602051180 C12 C 0.363427520 0.944912890 0.483154040 C13 C 0.397635420 0.512005880 0.623470110 C14 C 0.314882910 0.863356050 0.468483160 C15 C 0.343525960 0.566622730 0.602681870 C16 C 0.257889740 0.870859570 0.678237550 C17 C 0.291835280 1.043132140 0.782448920 C18 C 0.440488300 0.729519960 0.631996860 C19 C 0.386925910 0.782607830 0.611444660 C20 C 0.446091190 0.593412620 0.638121770 C21 C 0.509439630 0.402359390 0.666315030 C22 C 0.456357270 0.313181980 0.650268950 C23 C 0.096644260 1.072006970 1.014399370 C24 C 0.149726960 1.161197650 1.030430510 C25 C 0.404375490 1.127845450 0.092981050 C26 C 0.351288060 1.038673710 0.076943500 N1 N 0.321009360 0.958573170 0.170761120 N2 N 0.414878110 1.116272940 0.199127550 N3 N 0.405202470 0.377170210 0.630248390 N4 N 0.499067340 0.534867830 0.658635320 N5 N 0.116918770 0.985329840 0.922054830 N6 N 0.210788210 1.143023060 0.950420550 O1 O 0.459447430 0.195540480 0.654942890 O2 O 0.556758410 0.359011840 0.684336300 O3 O 0.041214940 1.077795180 1.078331510 O4 O 0.138520860 1.241303880 1.107709370 O5 O 0.434581010 1.202565720 0.017759150 O6 O 0.337259880 1.039111300 -0.011635230 H1 H 0.245468820 0.713902880 0.563565620 H2 H 0.262696800 0.803786640 0.353521690 H3 H 0.434682670 1.092732020 0.405497500 H4 H 0.156994680 0.817673780 0.742580330 H5 H 0.410507510 0.991170650 0.613442280 H6 H 0.306288400 0.502734270 0.591462760 H7 H 0.328986600 1.106613610 0.794549510 H8 H 0.478270420 0.791667470 0.643463490 H9 H 0.081408520 0.927204740 0.912583570 H10 H 0.245263130 1.202482050 0.962086720 H11 H 0.534453000 0.592400400 0.669387020 H12 H 0.370600960 0.317130630 0.619853590 H13 H 0.286135880 0.900385060 0.158917710 H14 H 0.449995900 1.175648590 0.208426410 #END data_TH5_00915 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.7547 _cell_length_b 10.6339 _cell_length_c 38.6288 _cell_angle_alpha 90.0 _cell_angle_beta 116.7183 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.426933600 1.277160480 0.633060670 C2 C 0.578438910 1.094908450 0.735420300 C3 C 0.312508370 1.346466280 0.633458240 C4 C 0.280310810 1.419414210 0.650805410 C5 C 0.518438890 1.278157560 0.699688040 C6 C 0.319836770 1.495295750 0.682841660 C7 C 0.538915380 1.019027140 0.703384080 C8 C 0.391601560 1.498305700 0.697564920 C9 C 0.468924970 1.375978000 0.624205940 C10 C 0.488858660 1.073410460 0.669316910 C11 C 0.500085640 1.417594480 0.692350980 C12 C 0.422961560 1.426009830 0.680269760 C13 C 0.512047150 1.489819170 0.585879950 C14 C 0.383364010 1.349993090 0.648175110 C15 C 0.470536760 1.394472380 0.589185310 C16 C 0.478842650 1.202139010 0.667594190 C17 C 0.567950030 1.225256020 0.733424070 C18 C 0.549635300 1.546304900 0.653291300 C19 C 0.508524590 1.451994240 0.656300440 C20 C 0.551576850 1.565695150 0.617916610 C21 C 0.597869390 1.686598960 0.579909760 C22 C 0.554568200 1.603477070 0.544815360 C23 C 0.598923340 0.826588250 0.738714050 C24 C 0.642216100 0.909712990 0.773810200 C25 C 0.215463120 1.570375630 0.687059440 C26 C 0.172164460 1.487242450 0.651966860 N1 N 0.209084960 1.419305490 0.637126890 N2 N 0.285651770 1.566296730 0.699185840 N3 N 0.515552990 1.512433520 0.551258900 N4 N 0.592129990 1.659413530 0.613319250 N5 N 0.551090360 0.889816430 0.706656890 N6 N 0.627656890 1.036809560 0.768714070 O1 O 0.554869540 1.617277590 0.513871920 O2 O 0.634235640 1.769662940 0.578201830 O3 O 0.606452070 0.713998560 0.739312210 O4 O 0.685807180 0.866375460 0.803649470 O5 O 0.189625300 1.634484960 0.702794980 O6 O 0.110253450 1.482080520 0.638467890 H1 H 0.396200800 1.218154960 0.608150480 H2 H 0.281436450 1.288048290 0.608670010 H3 H 0.421723910 1.557363600 0.722376850 H4 H 0.458537940 1.013825260 0.644682480 H5 H 0.530821490 1.476591940 0.717262670 H6 H 0.440134780 1.336259720 0.564208810 H7 H 0.598824610 1.283153140 0.758387960 H8 H 0.580434770 1.605563630 0.677914880 H9 H 0.522948380 0.833808400 0.683758380 H10 H 0.656593640 1.090394770 0.792085420 H11 H 0.620958800 1.714964470 0.636199200 H12 H 0.487296820 1.458388750 0.527870770 H13 H 0.179859570 1.364954100 0.614013440 H14 H 0.313510780 1.621549900 0.722338320 #END data_TH5_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 31.0986 _cell_length_b 20.5189 _cell_length_c 16.6547 _cell_angle_alpha 90.0 _cell_angle_beta 150.5211 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.345890680 0.433820440 0.400682830 C2 C 0.186575780 0.406078590 0.352006360 C3 C 0.293130800 0.380248080 0.181819890 C4 C 0.227647370 0.375282760 0.016889950 C5 C 0.218383560 0.457226960 0.277082390 C6 C 0.151336460 0.412679590 -0.100460660 C7 C 0.262887390 0.368683520 0.469360250 C8 C 0.140428050 0.455079210 -0.053004770 C9 C 0.363837100 0.507104850 0.430375520 C10 C 0.317156780 0.375737920 0.490372210 C11 C 0.204660600 0.503031220 0.183500900 C12 C 0.205382390 0.459678290 0.110033850 C13 C 0.449763770 0.605216240 0.566110100 C14 C 0.281832010 0.422214820 0.227596950 C15 C 0.444595700 0.537043870 0.556347180 C16 C 0.294832050 0.419763240 0.394645560 C17 C 0.164451200 0.450569870 0.255538850 C18 C 0.291897640 0.611876490 0.321537820 C19 C 0.287388680 0.544569670 0.312816470 C20 C 0.373454160 0.642613270 0.448767230 C21 C 0.458451790 0.745493090 0.583174490 C22 C 0.542045950 0.704526170 0.711721910 C23 C 0.233682110 0.314220780 0.552108390 C24 C 0.150080340 0.355181820 0.423539660 C25 C 0.091901260 0.366038480 -0.323150860 C26 C 0.175494010 0.325067830 -0.194599010 N1 N 0.235732490 0.333742400 -0.035798580 N2 N 0.087907170 0.406184030 -0.263123520 N3 N 0.529486860 0.637836400 0.690544100 N4 N 0.381663740 0.710279970 0.463236520 N5 N 0.282346260 0.325027650 0.562599730 N6 N 0.134524710 0.397470910 0.335279910 O1 O 0.613468930 0.729205720 0.823085050 O2 O 0.460230540 0.804302350 0.587427290 O3 O 0.254949930 0.275412500 0.637534160 O4 O 0.101691730 0.350493600 0.401837230 O5 O 0.034030590 0.363096060 -0.466346230 O6 O 0.187263680 0.287986250 -0.230695020 H1 H 0.405228100 0.404741740 0.491933920 H2 H 0.351955640 0.351084380 0.271692920 H3 H 0.081105230 0.483810890 -0.144817340 H4 H 0.376082140 0.346552770 0.581558210 H5 H 0.145322120 0.532108020 0.092254040 H6 H 0.504063660 0.508545950 0.647808930 H7 H 0.105232480 0.479284450 0.165043530 H8 H 0.233221450 0.641277290 0.231328050 H9 H 0.337244800 0.297687250 0.647845420 H10 H 0.079205140 0.424135850 0.251025410 H11 H 0.327127730 0.737935940 0.379395250 H12 H 0.585163070 0.611480640 0.776188580 H13 H 0.290474390 0.306418290 0.047544900 H14 H 0.032440240 0.432876030 -0.349264270 #END data_TH5_00917 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.0597 _cell_length_b 17.0578 _cell_length_c 15.7833 _cell_angle_alpha 90.0 _cell_angle_beta 77.9506 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.019089050 0.293300660 0.419854240 C2 C -0.134735470 0.218723460 0.618679960 C3 C 0.092763340 0.399285600 0.461067490 C4 C 0.133715790 0.420773490 0.513996280 C5 C -0.026616600 0.218809460 0.549897420 C6 C 0.146037260 0.368589700 0.576914580 C7 C -0.147057770 0.270904530 0.555760890 C8 C 0.117417770 0.294864660 0.586971640 C9 C 0.047203260 0.215957040 0.381384230 C10 C -0.098713830 0.297092430 0.489557380 C11 C 0.041891760 0.196722960 0.536298630 C12 C 0.077058930 0.274130930 0.534462370 C13 C 0.086295690 0.121612940 0.270098930 C14 C 0.064716170 0.326408430 0.471429170 C15 C 0.060423460 0.195280690 0.294750630 C16 C -0.038960770 0.271086340 0.486865730 C17 C -0.074056110 0.192671930 0.615463240 C18 C 0.085072980 0.090855590 0.420651290 C19 C 0.059545020 0.163677340 0.444416310 C20 C 0.098613260 0.069426800 0.333016970 C21 C 0.139491460 -0.030258250 0.221252060 C22 C 0.125996000 0.026908360 0.152328360 C23 C -0.259084080 0.273244450 0.623705060 C24 C -0.245584470 0.216086970 0.692636060 C25 C 0.217722800 0.463426320 0.623754050 C26 C 0.204221210 0.520594040 0.554834040 N1 N 0.163208520 0.493498250 0.506255280 N2 N 0.187076260 0.392412180 0.628137650 N3 N 0.100504940 0.097855530 0.183692000 N4 N 0.124363670 -0.003238020 0.305574270 N5 N -0.208104090 0.295287110 0.561475330 N6 N -0.184235130 0.194200120 0.683353450 O1 O 0.137008740 0.010586060 0.076228140 O2 O 0.161757430 -0.094200590 0.202571310 O3 O -0.310722900 0.296984260 0.624279780 O4 O -0.285974900 0.192214910 0.750645070 O5 O 0.252690690 0.479808460 0.670581240 O6 O 0.227935490 0.584607900 0.544247360 H1 H 0.009506670 0.333876400 0.370930950 H2 H 0.083544300 0.440114900 0.412555880 H3 H 0.127272780 0.254904580 0.635874120 H4 H -0.108750430 0.337487980 0.441169810 H5 H 0.051469230 0.156146740 0.585224600 H6 H 0.051068200 0.235244420 0.245532530 H7 H -0.065015970 0.152274460 0.664484780 H8 H 0.094787100 0.050023290 0.468844530 H9 H -0.217718220 0.332965290 0.516492380 H10 H -0.176051130 0.156519340 0.729246290 H11 H 0.133520520 -0.041547070 0.350270960 H12 H 0.091864660 0.134913630 0.137519520 H13 H 0.154760830 0.531812230 0.461110760 H14 H 0.196430060 0.355356270 0.673857080 #END data_TH5_00918 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.0069 _cell_length_b 21.2424 _cell_length_c 14.9414 _cell_angle_alpha 90.0 _cell_angle_beta 119.5391 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.517194070 0.729541630 0.922039610 C2 C 0.776608280 0.888717560 1.080819740 C3 C 0.641782510 0.624642640 0.925734990 C4 C 0.733093490 0.576485180 0.985023810 C5 C 0.668756240 0.789588870 1.077397060 C6 C 0.795055580 0.577907090 1.092505700 C7 C 0.714643400 0.887297310 0.973338650 C8 C 0.765774910 0.627488810 1.140811130 C9 C 0.410335990 0.728866500 0.959225360 C10 C 0.629219600 0.836600890 0.917764970 C11 C 0.631868830 0.732174050 1.120958260 C12 C 0.675537760 0.674827760 1.081711920 C13 C 0.182909710 0.726697700 0.944910080 C14 C 0.613461480 0.673402590 0.974035630 C15 C 0.266602910 0.727078890 0.898381360 C16 C 0.606681920 0.788165170 0.969721880 C17 C 0.753214700 0.839443730 1.132844330 C18 C 0.390587680 0.729931190 1.113454350 C19 C 0.472409250 0.730293350 1.066901610 C20 C 0.244870090 0.728124050 1.052391170 C21 C 0.013348160 0.725947830 1.042666110 C22 C -0.054526890 0.724387620 0.924925070 C23 C 0.822890570 0.989418180 0.971834450 C24 C 0.890782090 0.990971240 1.089578190 C25 C 0.921302370 0.478083140 1.108863860 C26 C 0.853433800 0.476528220 0.991121940 N1 N 0.765207190 0.526271330 0.940230120 N2 N 0.885238430 0.529026000 1.148437040 N3 N 0.037573360 0.724919750 0.887178650 N4 N 0.157600190 0.727685260 1.095385820 N5 N 0.740780140 0.937314110 0.924776450 N6 N 0.860804380 0.940068120 1.132980650 O1 O -0.179622430 0.722813760 0.869745810 O2 O -0.055199010 0.725662500 1.085577960 O3 O 0.840513270 1.030969980 0.924283000 O4 O 0.964980710 1.033812890 1.140123240 O5 O 1.000513090 0.437493530 1.162549390 O6 O 0.876111830 0.434646520 0.946712840 H1 H 0.469013920 0.728437740 0.838464700 H2 H 0.594364200 0.623094780 0.842582650 H3 H 0.814293320 0.628143610 1.224063730 H4 H 0.581752840 0.835957120 0.834578960 H5 H 0.680052920 0.733282630 1.204533270 H6 H 0.217591470 0.725964770 0.815112740 H7 H 0.801674830 0.841001450 1.216062760 H8 H 0.437504900 0.731026350 1.196590250 H9 H 0.696741890 0.936945820 0.847183350 H10 H 0.906268430 0.941748080 1.210620170 H11 H 0.200835960 0.728697770 1.172906170 H12 H -0.008678220 0.723880150 0.809467260 H13 H 0.721271700 0.524607110 0.862687250 H14 H 0.930780550 0.529410830 1.226125480 #END data_TH5_00919 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.1774 _cell_length_b 9.8071 _cell_length_c 28.7489 _cell_angle_alpha 90.0 _cell_angle_beta 68.6157 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.042374670 0.912074500 0.099190410 C2 C -0.097139310 0.979298870 0.247322180 C3 C 0.161418400 0.863674740 0.090439700 C4 C 0.204570410 0.779847660 0.102737980 C5 C -0.029914010 0.833945510 0.181399520 C6 C 0.181477120 0.665453180 0.133308490 C7 C -0.074048370 1.093692560 0.216751710 C8 C 0.115207620 0.634768700 0.151613920 C9 C 0.008409200 0.809359260 0.077055440 C10 C -0.028581140 1.077712230 0.168195980 C11 C -0.000365190 0.700363630 0.155768280 C12 C 0.072953760 0.718049260 0.139294540 C13 C -0.032903810 0.716747440 0.017106490 C14 C 0.096088990 0.832648940 0.108667910 C15 C -0.000522870 0.820648570 0.032047710 C16 C -0.006780040 0.948546080 0.150774100 C17 C -0.074789410 0.848799820 0.229370010 C18 C -0.046739740 0.591749160 0.093221960 C19 C -0.014728160 0.694759810 0.107681950 C20 C -0.056001190 0.602357590 0.047678220 C21 C -0.099659360 0.501535740 -0.012686760 C22 C -0.074359230 0.626847290 -0.046175920 C23 C -0.142273400 1.248871840 0.283269210 C24 C -0.167564530 1.123557550 0.316760100 C25 C 0.292214200 0.605696530 0.128639040 C26 C 0.317511260 0.731017620 0.095153460 N1 N 0.270863770 0.806515110 0.085372220 N2 N 0.226129220 0.584918920 0.144592120 N3 N -0.043192030 0.723051310 -0.027882470 N4 N -0.087937300 0.501463370 0.031340570 N5 N -0.097609570 1.221555920 0.236146210 N6 N -0.142344130 0.999959360 0.295363740 O1 O -0.081395170 0.639671510 -0.085653480 O2 O -0.127762730 0.409951170 -0.024268320 O3 O -0.160370130 1.362892350 0.297384360 O4 O -0.206725830 1.133176530 0.358779410 O5 O 0.327853810 0.531093730 0.140069150 O6 O 0.374225920 0.760832470 0.078689640 H1 H 0.060329780 1.001026100 0.075420250 H2 H 0.179794720 0.951983090 0.066746160 H3 H 0.097830770 0.545974090 0.175252110 H4 H -0.011014280 1.166935560 0.144835420 H5 H -0.018323690 0.611418420 0.179541250 H6 H 0.017166940 0.908773120 0.008105720 H7 H -0.092976580 0.760914990 0.253338220 H8 H -0.064810590 0.502774020 0.116612180 H9 H -0.081381920 1.305124260 0.214505730 H10 H -0.159461950 0.918312150 0.317876350 H11 H -0.104887680 0.418242090 0.053018680 H12 H -0.026790600 0.805047840 -0.050355060 H13 H 0.288258080 0.888785340 0.063263040 H14 H 0.210172560 0.501964210 0.166629960 #END data_TH5_00920 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.6802 _cell_length_b 19.472 _cell_length_c 20.8439 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.541337540 0.221086380 0.549280350 C2 C 0.323067430 0.300501280 0.630816320 C3 C 0.530701390 0.111556630 0.478216060 C4 C 0.498295830 0.080415020 0.423440240 C5 C 0.414641030 0.283917640 0.543023810 C6 C 0.447071730 0.117657780 0.383039530 C7 C 0.374291890 0.263261080 0.671217690 C8 C 0.428197720 0.186080210 0.397373440 C9 C 0.581071640 0.284966480 0.520890400 C10 C 0.446128730 0.236239980 0.647190440 C11 C 0.446535610 0.290012570 0.474510750 C12 C 0.460440590 0.216418020 0.451533590 C13 C 0.686043400 0.367132360 0.501661050 C14 C 0.511758590 0.179108350 0.492006610 C15 C 0.658727840 0.307076590 0.531558880 C16 C 0.465957290 0.246608680 0.583497700 C17 C 0.343624610 0.310762380 0.566344030 C18 C 0.556225570 0.381605050 0.450721670 C19 C 0.529754260 0.322278340 0.480418390 C20 C 0.634818280 0.404377980 0.461264000 C21 C 0.740624680 0.490810160 0.439546540 C22 C 0.796738660 0.450010510 0.483801610 C23 C 0.282305100 0.278625400 0.763607450 C24 C 0.226186320 0.319415750 0.719347280 C25 C 0.430778090 0.017663250 0.310482530 C26 C 0.486887100 -0.023136390 0.354742850 N1 N 0.515431380 0.012486150 0.407337560 N2 N 0.416202240 0.084629650 0.329076360 N3 N 0.763738090 0.391671140 0.510777390 N4 N 0.664506130 0.463822880 0.432524140 N5 N 0.351450790 0.254307180 0.735015520 N6 N 0.252225620 0.326451530 0.656754270 O1 O 0.864811400 0.467972820 0.494066840 O2 O 0.761952770 0.542755950 0.412933690 O3 O 0.266694860 0.268719040 0.819399170 O4 O 0.163817490 0.343485650 0.738262430 O5 O 0.401668350 -0.007369980 0.262891380 O6 O 0.504517350 -0.082163550 0.344030190 H1 H 0.581167300 0.192128510 0.580696170 H2 H 0.570294550 0.082273090 0.509173930 H3 H 0.388481730 0.214454690 0.365783970 H4 H 0.485358800 0.207486390 0.678869430 H5 H 0.406702060 0.318971630 0.443098970 H6 H 0.698865210 0.278622490 0.562742320 H7 H 0.303550510 0.339669790 0.535473980 H8 H 0.517054580 0.410815850 0.419362350 H9 H 0.387837390 0.227527290 0.764772210 H10 H 0.214627670 0.353452030 0.628158600 H11 H 0.628212200 0.491261890 0.403222320 H12 H 0.801423540 0.365321990 0.539826090 H13 H 0.552323200 -0.015065640 0.436063210 H14 H 0.379120410 0.110867870 0.299448240 #END data_TH5_00921 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.7331 _cell_length_b 18.6591 _cell_length_c 12.8085 _cell_angle_alpha 90.0 _cell_angle_beta 127.2108 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.107682220 0.247400620 0.997858760 C2 C 0.160437610 0.040768540 1.176090170 C3 C -0.092913850 0.305377260 0.878059320 C4 C -0.177713300 0.331170360 0.886312830 C5 C 0.141875030 0.169028890 1.171425120 C6 C -0.161346120 0.328862620 1.006058630 C7 C 0.144074770 0.043075790 1.056347910 C8 C -0.060164190 0.300757410 1.117674810 C9 C 0.211720090 0.290199690 1.105895000 C10 C 0.126513800 0.108904670 0.994002790 C11 C 0.137973790 0.243128680 1.219474750 C12 C 0.023085370 0.275412260 1.108659730 C13 C 0.377614500 0.364973520 1.203743700 C14 C 0.006689550 0.277725520 0.988698050 C15 C 0.285777730 0.328424740 1.094523810 C16 C 0.125479810 0.171340320 1.051464820 C17 C 0.159259900 0.104287650 1.233619540 C18 C 0.318537670 0.323801080 1.334142360 C19 C 0.228119930 0.287885840 1.225859170 C20 C 0.393987020 0.362662030 1.323491840 C21 C 0.565743110 0.439634730 1.429950820 C22 C 0.547810050 0.442164740 1.298773090 C23 C 0.162468340 -0.089023650 1.055566800 C24 C 0.180382970 -0.091551890 1.186735630 C25 C -0.350673180 0.383824520 0.906116920 C26 C -0.368606430 0.386347240 0.774937570 N1 N -0.279674160 0.359570020 0.777799040 N2 N -0.247970270 0.355098610 1.009761770 N3 N 0.454750770 0.404286910 1.197603860 N4 N 0.486469170 0.399806820 1.429575400 N5 N 0.145905000 -0.021420290 1.002680870 N6 N 0.177612060 -0.025889240 1.234643080 O1 O 0.610942290 0.475045420 1.285731740 O2 O 0.643803300 0.470417910 1.526187790 O3 O 0.162937350 -0.142560530 1.002972300 O4 O 0.195763030 -0.147195660 1.243413360 O5 O -0.421714580 0.405494910 0.917126360 O6 O -0.454593610 0.410112640 0.676653440 H1 H 0.094957450 0.249193470 0.904748820 H2 H -0.106431050 0.307411820 0.784892690 H3 H -0.048345040 0.299215900 1.209897790 H4 H 0.113928760 0.110099540 0.901328480 H5 H 0.150700290 0.241330140 1.312585410 H6 H 0.273867260 0.330558310 1.002275480 H7 H 0.172017370 0.101910710 1.326338620 H8 H 0.331976250 0.322354940 1.427291020 H9 H 0.134216910 -0.020602490 0.916245180 H10 H 0.189547440 -0.028403530 1.321142800 H11 H 0.499388830 0.398636240 1.516695910 H12 H 0.444031950 0.406447220 1.111780110 H13 H -0.292723090 0.361580710 0.690642950 H14 H -0.237376540 0.353784440 1.095552660 #END data_TH5_00922 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 10.9173 _cell_length_b 14.9469 _cell_length_c 8.345 _cell_angle_alpha 90.0 _cell_angle_beta 78.7115 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.043725140 0.909929780 0.877366390 C2 C 0.234812100 1.162755720 0.796928290 C3 C 0.149673350 0.783795240 1.016851840 C4 C 0.195706700 0.755612650 1.153922810 C5 C 0.108581400 1.054762320 0.968704200 C6 C 0.189359300 0.812823370 1.288408070 C7 C 0.241156410 1.105547540 0.662442180 C8 C 0.136975590 0.898277240 1.285960890 C9 C -0.089975200 0.936945490 0.953921290 C10 C 0.180688210 1.022431210 0.681680690 C11 C 0.031978480 1.015811650 1.126259250 C12 C 0.091768270 0.925558150 1.150180770 C13 C -0.313783140 0.941680540 0.987283640 C14 C 0.098124840 0.868243310 1.015453790 C15 C -0.197756070 0.910682730 0.903212770 C16 C 0.114939540 0.997449630 0.833976090 C17 C 0.167990500 1.136911030 0.950798800 C18 C -0.210458460 1.025170530 1.172309650 C19 C -0.096334550 0.994262450 1.088646310 C20 C -0.320130970 0.998896030 1.121761340 C21 C -0.551121710 1.006446100 1.162455540 C22 C -0.544167570 0.943771570 1.015137320 C23 C 0.371546940 1.214196640 0.479076030 C24 C 0.364606590 1.276863390 0.626405410 C25 C 0.289681900 0.699413570 1.437412680 C26 C 0.296644220 0.636744170 1.290083660 N1 N 0.248586630 0.671198590 1.161632340 N2 N 0.236293260 0.782023610 1.422147580 N3 N -0.425230570 0.917265130 0.941265850 N4 N -0.437526600 1.028102960 1.201765670 N5 N 0.308665320 1.133982090 0.511664710 N6 N 0.296366440 1.244805300 0.772178720 O1 O -0.636526770 0.919657530 0.967920610 O2 O -0.649275440 1.034533780 1.237988120 O3 O 0.428139820 1.234086780 0.344636310 O4 O 0.415429860 1.348957900 0.614714450 O5 O 0.328363540 0.677573280 1.557642070 O6 O 0.341138080 0.562695090 1.287560840 H1 H 0.048660860 0.865446320 0.772791750 H2 H 0.155032400 0.738988390 0.913385010 H3 H 0.132514050 0.942045830 1.390702760 H4 H 0.186184610 0.978642110 0.576783540 H5 H 0.027047600 1.060300240 1.230825970 H6 H -0.193872460 0.866413220 0.799265160 H7 H 0.163656350 1.181696390 1.054113610 H8 H -0.216402210 1.069484300 1.276561680 H9 H 0.314077210 1.093386610 0.413410060 H10 H 0.292622770 1.286830470 0.868162330 H11 H -0.443594770 1.069447760 1.299101920 H12 H -0.422129120 0.875984370 0.844367680 H13 H 0.253834480 0.629143190 1.065423310 H14 H 0.232361280 0.822590660 1.520179210 #END data_TH5_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 27.8486 _cell_length_b 8.7157 _cell_length_c 26.4923 _cell_angle_alpha 90.0 _cell_angle_beta 110.7274 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.079723250 0.571757780 0.422615760 C2 C 0.186499870 0.944319240 0.481449870 C3 C -0.010215210 0.599467440 0.430991690 C4 C -0.056052790 0.682883320 0.417618900 C5 C 0.112600110 0.827755490 0.415293760 C6 C -0.063323680 0.814476440 0.385341690 C7 C 0.193772210 0.812725940 0.513726220 C8 C -0.024764090 0.862793760 0.366405000 C9 C 0.082383350 0.538949030 0.366984050 C10 C 0.160152020 0.688024000 0.496539300 C11 C 0.066267550 0.815300210 0.362880180 C12 C 0.020358710 0.779795350 0.379797300 C13 C 0.092205000 0.387603220 0.295326000 C14 C 0.027642300 0.647962590 0.412131940 C15 C 0.090887280 0.398113340 0.347598990 C16 C 0.119884720 0.695925600 0.447628960 C17 C 0.145600200 0.951353150 0.431950880 C18 C 0.076343840 0.661435290 0.283013140 C19 C 0.075101230 0.670780740 0.334648910 C20 C 0.084937780 0.519196790 0.263050000 C21 C 0.094715450 0.369351080 0.187674770 C22 C 0.102678230 0.225196930 0.223032500 C23 C 0.270294190 0.926705830 0.583424060 C24 C 0.262324790 1.070868830 0.548068440 C25 C -0.149928810 0.856656670 0.389500500 C26 C -0.141962070 0.712508270 0.424862540 N1 N -0.095430670 0.639025600 0.435568100 N2 N -0.109515300 0.893940750 0.373043660 N3 N 0.100634950 0.248503480 0.273828470 N4 N 0.086559190 0.503421450 0.211305790 N5 N 0.234959150 0.810723110 0.562658900 N6 N 0.220874470 1.065631340 0.500133220 O1 O 0.110178010 0.100682220 0.207273560 O2 O 0.095572290 0.364927620 0.142455880 O3 O 0.305071270 0.916302590 0.626291750 O4 O 0.290458380 1.180578860 0.561483310 O5 O -0.188858740 0.931552500 0.377135840 O6 O -0.174252470 0.667317550 0.441963900 H1 H 0.085378290 0.469435380 0.447714110 H2 H -0.004972640 0.497757890 0.456001590 H3 H -0.030777720 0.964822840 0.341445390 H4 H 0.166121020 0.586695600 0.521830390 H5 H 0.060616050 0.917627350 0.337784590 H6 H 0.096558170 0.295548070 0.372254440 H7 H 0.140312560 1.053756400 0.407268960 H8 H 0.070764230 0.762606620 0.257698610 H9 H 0.240701060 0.716464070 0.586403220 H10 H 0.216110400 1.161432960 0.477263250 H11 H 0.081373930 0.597444210 0.187522320 H12 H 0.105951860 0.152473540 0.296662830 H13 H -0.090731690 0.544242140 0.458919830 H14 H -0.115320440 0.989202230 0.349773520 #END data_TH5_00924 loop_ _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 18.1001 _cell_length_b 12.3881 _cell_length_c 13.143 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.511426690 0.418821420 0.365370720 C2 C 0.640208060 0.255544360 0.593758630 C3 C 0.581924330 0.539704440 0.235722390 C4 C 0.635786180 0.546579060 0.159417020 C5 C 0.594227700 0.275350610 0.423060290 C6 C 0.674946760 0.454139060 0.129822960 C7 C 0.601046010 0.347981120 0.623354200 C8 C 0.660288080 0.354728780 0.176505390 C9 C 0.461341010 0.329526120 0.324317080 C10 C 0.558242670 0.404280760 0.552109110 C11 C 0.583902010 0.247740670 0.310601870 C12 C 0.607039540 0.348664580 0.251753710 C13 C 0.347414470 0.243916630 0.275637220 C14 C 0.567807120 0.441271260 0.281399800 C15 C 0.385278540 0.333310680 0.314980310 C16 C 0.554996230 0.367956000 0.452708530 C17 C 0.636608290 0.219304900 0.492886400 C18 C 0.463637770 0.148331040 0.255772060 C19 C 0.500571780 0.236916990 0.294672830 C20 C 0.386573790 0.151473820 0.246049730 C21 C 0.270976280 0.058909170 0.194476540 C22 C 0.228078680 0.160174880 0.226891820 C23 C 0.646595870 0.331877580 0.800698130 C24 C 0.689502430 0.230621010 0.768274790 C25 C 0.746866510 0.558368480 0.002722210 C26 C 0.703971630 0.659634630 0.035147210 N1 N 0.652179800 0.643778830 0.110939740 N2 N 0.728040260 0.464710930 0.053612930 N3 N 0.270800890 0.243506770 0.264626440 N4 N 0.346658320 0.064429540 0.207314690 N5 N 0.606223100 0.381125060 0.724481270 N6 N 0.682079920 0.202057450 0.667153030 O1 O 0.161704650 0.165955250 0.219685920 O2 O 0.240342030 -0.019667940 0.160248600 O3 O 0.648295170 0.365578420 0.886851610 O4 O 0.726955530 0.179969970 0.827412120 O5 O 0.793674780 0.561049740 -0.062663180 O6 O 0.715047910 0.746686730 -0.003216370 H1 H 0.480976300 0.490698990 0.388384800 H2 H 0.551920980 0.611747130 0.258067680 H3 H 0.690916640 0.283656530 0.153035980 H4 H 0.528140890 0.475747770 0.575804960 H5 H 0.614354010 0.175861720 0.287595600 H6 H 0.354440260 0.404477890 0.337660350 H7 H 0.667133580 0.147653860 0.470763780 H8 H 0.493426820 0.076375830 0.232645630 H9 H 0.578244530 0.447742570 0.746983670 H10 H 0.710666340 0.135175990 0.646908530 H11 H 0.374181430 -0.002891600 0.185621350 H12 H 0.241766820 0.309692940 0.285677300 H13 H 0.624359040 0.711234420 0.131513000 H14 H 0.756772050 0.398657320 0.031435410 #END data_TH5_00925 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 15.3278 _cell_length_b 15.8944 _cell_length_c 18.369 _cell_angle_alpha 90.0 _cell_angle_beta 137.5632 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.622006670 0.683378560 0.049594910 C2 C 0.951478690 0.671325010 0.395349760 C3 C 0.394622400 0.661311940 -0.032815280 C4 C 0.302098440 0.688552740 -0.039303270 C5 C 0.766362000 0.742007240 0.230918780 C6 C 0.327339560 0.758648030 0.020322380 C7 C 0.926241550 0.601231200 0.335725380 C8 C 0.445132270 0.801574090 0.086500740 C9 C 0.646455760 0.763566960 0.020820360 C10 C 0.820253530 0.601753530 0.222942120 C11 C 0.668722550 0.813104770 0.159946430 C12 C 0.535914180 0.774262620 0.092435610 C13 C 0.669971870 0.849788040 -0.071501720 C14 C 0.510626320 0.704041650 0.032700460 C15 C 0.645489300 0.771260520 -0.054767030 C16 C 0.741077130 0.671786020 0.171186540 C17 C 0.870757260 0.742018340 0.342256070 C18 C 0.696011670 0.911521460 0.064552730 C19 C 0.671747390 0.833788770 0.080556450 C20 C 0.695221930 0.919882160 -0.011871440 C21 C 0.720628210 1.012038130 -0.104251670 C22 C 0.692972450 0.935252360 -0.169571320 C23 C 1.115892880 0.525099710 0.502426490 C24 C 1.143532720 0.601882730 0.567744290 C25 C 0.113590510 0.745947390 -0.051081960 C26 C 0.085944220 0.669156560 -0.116392890 N1 N 0.183652200 0.647751380 -0.104073360 N2 N 0.232547830 0.783534350 0.011430770 N3 N 0.670151360 0.860993060 -0.146671520 N4 N 0.719069470 0.996775210 -0.031155520 N5 N 1.009072610 0.532281920 0.391884230 N6 N 1.057967090 0.668065680 0.507384030 O1 O 0.691451180 0.939938290 -0.236098120 O2 O 0.742124320 1.080697580 -0.116373730 O3 O 1.183195250 0.463064720 0.545224730 O4 O 1.233852810 0.603813860 0.664960960 O5 O 0.036364680 0.771295890 -0.054510690 O6 O -0.014309380 0.630522520 -0.174226070 H1 H 0.602383410 0.628874010 0.003233760 H2 H 0.374121530 0.606980860 -0.079306160 H3 H 0.463711660 0.855762510 0.132326980 H4 H 0.801567520 0.547166490 0.177544180 H5 H 0.688354680 0.867606430 0.206314880 H6 H 0.626051150 0.717396560 -0.101352730 H7 H 0.891150430 0.795954920 0.389169950 H8 H 0.715668120 0.966178290 0.110289230 H9 H 0.992076410 0.481198870 0.349915330 H10 H 1.077413290 0.718215060 0.551528570 H11 H 0.737452920 1.047964640 0.011289390 H12 H 0.652082800 0.810945410 -0.190338960 H13 H 0.164050450 0.597022570 -0.147595780 H14 H 0.249393150 0.834047300 0.054013110 #END data_TH5_00926 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.3697 _cell_length_b 11.2867 _cell_length_c 30.646 _cell_angle_alpha 90.0 _cell_angle_beta 142.2838 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.257854020 0.955414440 0.366218420 C2 C 0.046883850 1.130473150 0.223021970 C3 C 0.353078810 1.051931600 0.385185700 C4 C 0.396453280 1.151033350 0.407493020 C5 C 0.178232090 1.110934340 0.335981930 C6 C 0.394532860 1.252007810 0.432647910 C7 C 0.048802990 1.029497340 0.197867570 C8 C 0.349234340 1.253987430 0.435519690 C9 C 0.282437610 0.930405320 0.431710880 C10 C 0.115995080 0.969058240 0.242222670 C11 C 0.254298780 1.142289610 0.412772260 C12 C 0.306600730 1.155794800 0.413395530 C13 C 0.325809790 0.814547200 0.525367450 C14 C 0.308525800 1.054636930 0.388196540 C15 C 0.304901600 0.822475140 0.465563960 C16 C 0.180155270 1.009777640 0.310781640 C17 C 0.112154190 1.171118660 0.292559350 C18 C 0.301051320 1.024523210 0.515895550 C19 C 0.280511230 1.031561180 0.456910030 C20 C 0.323884590 0.915518840 0.550519660 C21 C 0.368509190 0.800825330 0.648239430 C22 C 0.370615580 0.690214330 0.620684680 C23 C -0.086502360 1.044896390 0.080258090 C24 C -0.088603490 1.155519360 0.107811860 C25 C 0.485059660 1.356109990 0.453695300 C26 C 0.487158770 1.245499660 0.426133690 N1 N 0.442302090 1.152962350 0.405552870 N2 N 0.438581250 1.348564550 0.454280130 N3 N 0.348887500 0.707953890 0.561453380 N4 N 0.345155310 0.903550500 0.610175270 N5 N -0.017453370 0.992220460 0.128339150 N6 N -0.021172430 1.187817750 0.177068560 O1 O 0.389954390 0.594788490 0.649059910 O2 O 0.386105660 0.797554810 0.699578000 O3 O -0.141535950 1.007154950 0.020716610 O4 O -0.145385450 1.209949400 0.071223470 O5 O 0.521586690 1.443194510 0.473352570 O6 O 0.525428860 1.240435060 0.422821450 H1 H 0.259345360 0.876898840 0.346657570 H2 H 0.354971960 0.974208590 0.365804050 H3 H 0.348151720 1.332596980 0.455079660 H4 H 0.116876060 0.890984390 0.222229140 H5 H 0.252801470 1.220805550 0.432328250 H6 H 0.306591570 0.743778130 0.446524410 H7 H 0.110062480 1.249372780 0.311512290 H8 H 0.299759510 1.102152430 0.535796400 H9 H -0.016937240 0.919428880 0.109428070 H10 H -0.023426200 1.260868020 0.194486090 H11 H 0.344056090 0.975698100 0.628961410 H12 H 0.350559820 0.634268560 0.543907420 H13 H 0.444263070 1.080690680 0.387505280 H14 H 0.437775920 1.422121960 0.472570740 #END data_TH5_00927 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.876 _cell_length_b 20.4724 _cell_length_c 32.6571 _cell_angle_alpha 90.0 _cell_angle_beta 125.4294 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.188030940 0.934307860 0.904384590 C2 C -0.113178460 0.843568780 0.766406510 C3 C 0.398769490 0.961196300 0.914028390 C4 C 0.458479340 0.995061300 0.895701230 C5 C 0.012007860 0.936650670 0.815091300 C6 C 0.386454460 1.034893360 0.853092580 C7 C -0.041157950 0.803737030 0.809014890 C8 C 0.254644250 1.040900440 0.828765700 C9 C 0.119585510 0.989499330 0.911331910 C10 C 0.058049900 0.830715930 0.854909880 C11 C 0.054731940 1.008025120 0.825527650 C12 C 0.196477660 1.007303260 0.847103510 C13 C 0.054795890 1.054929480 0.954054580 C14 C 0.268633190 0.967400250 0.889789790 C15 C 0.123484280 1.002019410 0.953819210 C16 C 0.084160770 0.896746760 0.857776500 C17 C -0.086071760 0.910423100 0.769646780 C18 C -0.020650920 1.081720470 0.868556870 C19 C 0.047426220 1.029402260 0.868645630 C20 C -0.017236140 1.094758920 0.911445110 C21 C -0.087377990 1.164070460 0.953489870 C22 C -0.008473680 1.120437570 1.000166090 C23 C -0.166845950 0.705928010 0.760828120 C24 C -0.245735160 0.749561540 0.714150520 C25 C 0.578767270 1.065254350 0.857182960 C26 C 0.657666060 1.021615660 0.903856760 N1 N 0.589320860 0.990515340 0.918705010 N2 N 0.449799350 1.067674550 0.836165830 N3 N 0.055457160 1.069700110 0.995882540 N4 N -0.084083660 1.146854200 0.913340770 N5 N -0.071448750 0.737501310 0.804068670 N6 N -0.210969360 0.814661620 0.721531670 O1 O -0.003154020 1.130095930 1.037809370 O2 O -0.147775550 1.210086330 0.952250010 O3 O -0.187311470 0.648151910 0.759537100 O4 O -0.331914870 0.728136480 0.673969770 O5 O 0.626722920 1.095169690 0.840260370 O6 O 0.771353250 1.015168720 0.925816830 H1 H 0.244032630 0.903334550 0.937515410 H2 H 0.455399080 0.930490890 0.947040320 H3 H 0.199764090 1.071860880 0.795808920 H4 H 0.113227700 0.799452540 0.887668690 H5 H -0.001275990 1.038994380 0.792394760 H6 H 0.178947020 0.971488070 0.987000500 H7 H -0.142404870 0.940829090 0.736439010 H8 H -0.076711140 1.112853190 0.835768940 H9 H -0.020272640 0.708122260 0.834515900 H10 H -0.263803380 0.842810080 0.690440120 H11 H -0.136524540 1.176051860 0.882855360 H12 H 0.107037200 1.041368380 1.026934320 H13 H 0.642588060 0.961926650 0.949508930 H14 H 0.399047530 1.096619980 0.805435230 #END data_TH5_00928 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.9833 _cell_length_b 17.935 _cell_length_c 23.8674 _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 0.168968610 0.852117510 0.112675540 C2 C 0.123125880 0.985745630 -0.033577950 C3 C 0.073773720 0.741589650 0.132809080 C4 C 0.040941170 0.674311000 0.114234050 C5 C 0.171484400 0.875010680 0.011688650 C6 C 0.062555320 0.644930810 0.062026120 C7 C 0.101514250 1.015127300 0.018629380 C8 C 0.117022580 0.682799610 0.028337980 C9 C 0.257111860 0.835892280 0.108262520 C10 C 0.115068720 0.974010350 0.067610090 C11 C 0.208970190 0.797744000 0.016053040 C12 C 0.149138610 0.749169870 0.046991800 C13 C 0.392040700 0.829467490 0.138529390 C14 C 0.127486590 0.778602400 0.099294600 C15 C 0.313195420 0.847397420 0.149374980 C16 C 0.149832020 0.904444520 0.063990310 C17 C 0.158317090 0.915215780 -0.036861550 C18 C 0.356448430 0.788614720 0.044903970 C19 C 0.278766070 0.806461490 0.055959470 C20 C 0.413656270 0.800092300 0.086320500 C21 C 0.553745870 0.792086900 0.115077240 C22 C 0.530067360 0.824268680 0.172269160 C23 C 0.050671510 1.130653570 -0.025586260 C24 C 0.074339880 1.098463800 -0.082778640 C25 C -0.025660350 0.536065960 0.074974710 C26 C -0.049342500 0.568254020 0.132164580 N1 N -0.013450800 0.634774750 0.146356460 N2 N 0.028417300 0.577861700 0.045222320 N3 N 0.450886340 0.839960640 0.178491640 N4 N 0.492759280 0.783059120 0.077354270 N5 N 0.066672870 1.085496510 0.019924140 N6 N 0.108543740 1.028583300 -0.081207910 O1 O 0.577624860 0.834950390 0.208994940 O2 O 0.621027450 0.775945440 0.104159560 O3 O 0.020253460 1.191189700 -0.021047540 O4 O 0.063631830 1.132177540 -0.125888950 O5 O -0.052663400 0.478295470 0.057519790 O6 O -0.096082140 0.537304510 0.162354160 H1 H 0.152162460 0.874964610 0.153270410 H2 H 0.056645580 0.763851890 0.173293290 H3 H 0.133354100 0.659576580 -0.012007900 H4 H 0.098113660 0.997264050 0.107815520 H5 H 0.225774720 0.774902090 -0.024543840 H6 H 0.297083660 0.870107630 0.189929990 H7 H 0.174827400 0.892982740 -0.077484600 H8 H 0.373802330 0.765846720 0.004627710 H9 H 0.050749760 1.107448040 0.057325360 H10 H 0.123828430 1.008096600 -0.119208460 H11 H 0.509262400 0.761800470 0.039854350 H12 H 0.436172030 0.861136320 0.216392860 H13 H -0.029641910 0.655305780 0.184153010 H14 H 0.043448970 0.555954820 0.007619940 #END data_TH5_00929 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 22.2807 _cell_length_b 28.2778 _cell_length_c 12.4207 _cell_angle_alpha 90.0 _cell_angle_beta 154.206 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.711433270 0.109606070 0.753508630 C2 C 0.918473030 -0.023571800 1.133661600 C3 C 0.594277260 0.147828130 0.731548150 C4 C 0.609388760 0.166047410 0.860201540 C5 C 0.905087590 0.061104800 1.127269090 C6 C 0.739635440 0.166794150 1.119541070 C7 C 0.788229870 -0.024318850 0.874324690 C8 C 0.854905700 0.149321100 1.250497950 C9 C 0.816957560 0.138760870 0.861046390 C10 C 0.716226810 0.018003510 0.741173400 C11 C 0.952483490 0.110987450 1.233473000 C12 C 0.839069300 0.131400510 1.122059570 C13 C 0.902910370 0.188017890 0.856939150 C14 C 0.708587630 0.130653310 0.862251190 C15 C 0.794437790 0.162807890 0.729325450 C16 C 0.774607510 0.060356420 0.867463390 C17 C 0.976856740 0.019498420 1.260130470 C18 C 1.055068910 0.164298290 1.248269320 C19 C 0.947441650 0.139507690 1.120855360 C20 C 1.033159400 0.188762140 1.116277540 C21 C 1.127847820 0.239573770 1.124181080 C22 C 0.985166870 0.238757070 0.840087030 C23 C 0.795945050 -0.111636280 0.868776180 C24 C 0.938617830 -0.110818360 1.152873690 C25 C 0.643471610 0.203299460 1.129566170 C26 C 0.500789480 0.202477930 0.845469740 N1 N 0.497579570 0.183788160 0.737516020 N2 N 0.749884030 0.185234040 1.239891410 N3 N 0.885763290 0.212852180 0.733200120 N4 N 1.138076750 0.214292350 1.235578150 N5 N 0.734105860 -0.067961450 0.756196700 N6 N 0.986409270 -0.066514010 1.258566210 O1 O 0.962266610 0.259381810 0.719899870 O2 O 1.223808990 0.260885690 1.240673550 O3 O 0.742273010 -0.148016110 0.753251810 O4 O 1.003802860 -0.146517130 1.274038740 O5 O 0.660627650 0.218688160 1.246941380 O6 O 0.399069230 0.217177700 0.726153840 H1 H 0.610158200 0.109024380 0.551853680 H2 H 0.492996250 0.147414380 0.530781420 H3 H 0.955272240 0.150061350 1.451243600 H4 H 0.615464010 0.017034930 0.540447870 H5 H 1.053759640 0.111565380 1.435128230 H6 H 0.694005800 0.162458510 0.528548850 H7 H 1.077744730 0.019686640 1.460917260 H8 H 1.156291670 0.165100500 1.449006000 H9 H 0.640144620 -0.069060990 0.568963870 H10 H 1.080549950 -0.066534460 1.445886670 H11 H 1.232701290 0.215158250 1.422826360 H12 H 0.792277720 0.212638240 0.545894620 H13 H 0.402862540 0.183476890 0.550224430 H14 H 0.843279260 0.186006610 1.427153400 #END data_TH5_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 20.1288 _cell_length_b 16.6354 _cell_length_c 19.6332 _cell_angle_alpha 90.0 _cell_angle_beta 60.8421 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.403682840 0.968742270 0.367459210 C2 C 0.402251050 1.227523590 0.370310800 C3 C 0.351601260 0.895001640 0.500695050 C4 C 0.290035010 0.881407570 0.575296750 C5 C 0.340508190 1.099222690 0.389453980 C6 C 0.220428360 0.920221950 0.598554680 C7 C 0.471857870 1.188710350 0.347050320 C8 C 0.212315940 0.972672730 0.547236250 C9 C 0.369069090 0.948446860 0.315425320 C10 C 0.475597700 1.104571260 0.345051610 C11 C 0.274861090 1.040577730 0.410502670 C12 C 0.273371160 0.985749590 0.473714740 C13 C 0.360355900 0.885679020 0.209678750 C14 C 0.343103160 0.946863780 0.450414210 C15 C 0.399555970 0.897918370 0.251371250 C16 C 0.410240390 1.060339070 0.366153310 C17 C 0.336308440 1.182240310 0.391596290 C18 C 0.260275700 0.975593100 0.297904650 C19 C 0.299337820 0.987333590 0.338723240 C20 C 0.290752170 0.924497300 0.232932780 C21 C 0.278509020 0.861608040 0.125027100 C22 C 0.354758280 0.819086540 0.099551650 C23 C 0.538762540 1.319144760 0.326212460 C24 C 0.462508630 1.361663740 0.351700660 C25 C 0.162476230 0.854586280 0.728377900 C26 C 0.238729590 0.812071610 0.702901830 N1 N 0.295553200 0.829743780 0.628239350 N2 N 0.160716040 0.904933320 0.673294040 N3 N 0.388547780 0.835380840 0.144707540 N4 N 0.253716210 0.910580270 0.189752450 N5 N 0.536008370 1.236138560 0.326375170 N6 N 0.401172180 1.311325090 0.371427130 O1 O 0.382837920 0.774643420 0.043922730 O2 O 0.243058430 0.852578780 0.090630500 O3 O 0.596782760 1.356055940 0.307439930 O4 O 0.456997700 1.433998200 0.354172340 O5 O 0.108160520 0.844447390 0.792145830 O6 O 0.247945770 0.766518500 0.745447560 H1 H 0.457808000 0.938562990 0.349373190 H2 H 0.405239430 0.864651780 0.483264760 H3 H 0.158189290 1.002418650 0.565816260 H4 H 0.529764930 1.075116680 0.326959840 H5 H 0.220738800 1.070762730 0.428587260 H6 H 0.453397160 0.867579620 0.232883140 H7 H 0.282709800 1.212877730 0.409511020 H8 H 0.206355490 1.005354690 0.315418340 H9 H 0.586682760 1.208959290 0.309447990 H10 H 0.351313870 1.340201930 0.388100350 H11 H 0.203393800 0.938192840 0.205846050 H12 H 0.438756460 0.806937400 0.127210530 H13 H 0.345470430 0.801290090 0.612276030 H14 H 0.110100010 0.932530000 0.690918890 #END data_TH5_00931 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.1971 _cell_length_b 17.3777 _cell_length_c 16.3685 _cell_angle_alpha 90.0 _cell_angle_beta 48.0066 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.496303030 0.801500070 0.933232470 C2 C 0.712325820 0.740469870 1.005833150 C3 C 0.475109530 0.700394480 0.829999500 C4 C 0.439191080 0.626368450 0.829124130 C5 C 0.532292400 0.733811940 1.039478850 C6 C 0.390547460 0.576204920 0.917404640 C7 C 0.760968430 0.790635110 0.917555790 C8 C 0.377774890 0.600014060 1.006650930 C9 C 0.383751410 0.833131500 1.042664870 C10 C 0.694560780 0.812409020 0.890292060 C11 C 0.406278630 0.708661790 1.096614790 C12 C 0.413459600 0.673171600 1.006846650 C13 C 0.226717610 0.923506280 1.165682880 C14 C 0.462188920 0.723426350 0.918407580 C15 C 0.330223740 0.903019510 1.059506400 C16 C 0.581023690 0.784066370 0.951040290 C17 C 0.597221740 0.712025100 1.066944660 C18 C 0.232892660 0.802645860 1.236160650 C19 C 0.335021650 0.782878770 1.131106270 C20 C 0.178078070 0.873345810 1.253964830 C21 C 0.013929590 0.964149100 1.384896650 C22 C 0.067214520 1.019098960 1.288188180 C23 C 0.948811300 0.799859440 0.878758030 C24 C 0.895528620 0.744898990 0.975457410 C25 C 0.364598360 0.473803870 0.829489210 C26 C 0.417894390 0.528754070 0.732777260 N1 N 0.450260460 0.600271250 0.742064740 N2 N 0.356033150 0.503096950 0.913074660 N3 N 0.169245600 0.993238620 1.187169990 N4 N 0.075026170 0.896071320 1.358186070 N5 N 0.875784730 0.817521180 0.859030300 N6 N 0.781553980 0.720349920 1.030041150 O1 O 0.022591150 1.080473240 1.300229850 O2 O -0.075096970 0.979738140 1.477503040 O3 O 1.047605380 0.825581640 0.824205020 O4 O 0.949936350 0.724824610 1.001458840 O5 O 0.332671890 0.409611450 0.831720680 O6 O 0.430382080 0.510339940 0.654429120 H1 H 0.534128660 0.840506770 0.864588600 H2 H 0.512655650 0.738780700 0.761251420 H3 H 0.340016080 0.560734620 1.074576530 H4 H 0.733046430 0.851270960 0.821798370 H5 H 0.368460700 0.669655870 1.165257680 H6 H 0.367153410 0.942265530 0.991732370 H7 H 0.560394470 0.673224740 1.135129790 H8 H 0.194518820 0.764232760 1.305066710 H9 H 0.912100250 0.853793850 0.795063060 H10 H 0.747618680 0.684165540 1.093565340 H11 H 0.038857890 0.860446520 1.422751640 H12 H 0.203334380 1.030062960 1.124234770 H13 H 0.485252050 0.635848680 0.677714600 H14 H 0.320757700 0.466227570 0.976229880 #END data_TH5_00932 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 11.0728 _cell_length_b 19.4615 _cell_length_c 13.7756 _cell_angle_alpha 90.0 _cell_angle_beta 116.86 _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 0.241468670 0.494815530 0.553706750 C2 C 0.073618710 0.692777950 0.563234320 C3 C 0.074763960 0.391600260 0.481124730 C4 C -0.038832050 0.362715850 0.394636790 C5 C 0.119265990 0.600251340 0.468762680 C6 C -0.105736120 0.398658330 0.296345350 C7 C 0.140526060 0.656837420 0.661525920 C8 C -0.059116760 0.463523540 0.284440310 C9 C 0.332827500 0.510322680 0.500043340 C10 C 0.197060170 0.592175300 0.663133830 C11 C 0.117648190 0.561335770 0.371797810 C12 C 0.053069230 0.491653990 0.370214410 C13 C 0.537362200 0.510797440 0.479564850 C14 C 0.120095850 0.455645900 0.468682760 C15 C 0.467682440 0.492583430 0.539041140 C16 C 0.186291480 0.564244960 0.567231410 C17 C 0.063174930 0.664096410 0.466443780 C18 C 0.333812110 0.564511770 0.342363880 C19 C 0.265804470 0.546332470 0.401576000 C20 C 0.470462070 0.546743970 0.381277640 C21 C 0.678153170 0.548908630 0.355562800 C22 C 0.751440720 0.509532910 0.463234220 C23 C 0.096631210 0.750537220 0.763510170 C24 C 0.023324880 0.789906490 0.655832500 C25 C -0.272711210 0.304559090 0.215431660 C26 C -0.199426650 0.265187930 0.323109290 N1 N -0.088715420 0.298349070 0.402885350 N2 N -0.218319560 0.367974700 0.212482100 N3 N 0.673311800 0.494179820 0.515195120 N4 N 0.543717200 0.563816050 0.324799990 N5 N 0.148506490 0.687319710 0.755837170 N6 N 0.018908590 0.756944010 0.565435080 O1 O 0.869049320 0.493318920 0.499406060 O2 O 0.734698470 0.565488050 0.302023420 O3 O 0.107739220 0.773539340 0.848540160 O4 O -0.026655060 0.845704210 0.651150900 O5 O -0.370890090 0.281405180 0.139113840 O6 O -0.236557730 0.209235480 0.336505630 H1 H 0.293492460 0.466869320 0.630136850 H2 H 0.125826140 0.363348130 0.556871040 H3 H -0.111641260 0.490919080 0.208012360 H4 H 0.248639340 0.564778670 0.739656890 H5 H 0.065623290 0.589286360 0.295372060 H6 H 0.520412440 0.464758890 0.615032470 H7 H 0.011175710 0.692346470 0.390790700 H8 H 0.282966160 0.592341330 0.266185720 H9 H 0.196525680 0.661979550 0.827442420 H10 H -0.029713580 0.783508900 0.495078550 H11 H 0.496760920 0.589774260 0.253685570 H12 H 0.722981330 0.468229100 0.586040610 H13 H -0.041467400 0.271782260 0.473380050 H14 H -0.267690190 0.393314050 0.141013380 #END data_TH5_00933 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 12.4604 _cell_length_b 20.3232 _cell_length_c 30.2663 _cell_angle_alpha 90.0 _cell_angle_beta 24.6354 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.328084330 1.093304100 0.584096320 C2 C 0.857721820 1.181459180 0.293872300 C3 C -0.049371730 1.024314700 0.692894710 C4 C -0.126014710 0.970252050 0.696030630 C5 C 0.690650270 1.089063130 0.396953440 C6 C 0.059583420 0.929374920 0.607151590 C7 C 0.672132360 1.222336900 0.382748880 C8 C 0.322017670 0.942518870 0.515042890 C9 C 0.505820920 1.060913130 0.551457040 C10 C 0.494904080 1.196227100 0.479253870 C11 C 0.671576010 1.017652820 0.419605390 C12 C 0.395979300 0.995981560 0.512625380 C13 C 0.675079300 1.035193850 0.560051680 C14 C 0.210045620 1.036931790 0.601665840 C15 C 0.496918970 1.068602370 0.600163920 C16 C 0.504721060 1.130014270 0.485991520 C17 C 0.866289560 1.114427440 0.301402910 C18 C 0.868324300 0.986811890 0.422308160 C19 C 0.691761650 1.019963850 0.462414790 C20 C 0.860688810 0.994320410 0.471168630 C21 C 1.043821490 0.965890990 0.475875290 C22 C 0.840500070 1.010667950 0.573240560 C23 C 0.835697860 1.319493620 0.280647730 C24 C 1.038991720 1.274711890 0.183288050 C25 C -0.278134900 0.858741430 0.700250440 C26 C -0.481450390 0.903523930 0.797611080 N1 N -0.384882030 0.955337790 0.785959040 N2 N -0.025354840 0.876153790 0.613788150 N3 N 0.674557010 1.041215550 0.606135290 N4 N 1.034116880 0.962039530 0.433952840 N5 N 0.670675420 1.288711390 0.371649830 N6 N 1.030201220 1.209527170 0.199481700 O1 O 0.827775110 1.018388480 0.617490610 O2 O 1.200455070 0.936298510 0.439021230 O3 O 0.822229560 1.377461220 0.277290230 O4 O 1.194872330 1.295368720 0.098821270 O5 O -0.336546380 0.811737390 0.699876090 O6 O -0.709251760 0.893833810 0.878347860 H1 H 0.183773040 1.125090380 0.653204370 H2 H -0.194591780 1.055649920 0.762132310 H3 H 0.464140880 0.910569370 0.446675600 H4 H 0.352001680 1.228296130 0.547580060 H5 H 0.815896050 0.985870760 0.350492510 H6 H 0.354015170 1.100124710 0.669009160 H7 H 1.010735190 1.083209750 0.232125570 H8 H 1.012787310 0.955053940 0.353541760 H9 H 0.537768550 1.318842380 0.435146990 H10 H 1.165322510 1.180618050 0.134619580 H11 H 1.169264870 0.932350640 0.369827990 H12 H 0.541655150 1.070565320 0.670373360 H13 H -0.521136890 0.984420520 0.850761810 H14 H 0.106440020 0.846194300 0.550231300 #END data_TH5_00934 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 27.1807 _cell_length_b 12.0052 _cell_length_c 12.2553 _cell_angle_alpha 41.3149 _cell_angle_beta 51.7227 _cell_angle_gamma 77.2032 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.139216650 0.115301390 0.026588840 C2 C 0.202932360 0.446341760 -0.008532660 C3 C 0.042526040 0.138880070 0.023271920 C4 C 0.022116220 0.255127570 -0.094590030 C5 C 0.204225040 0.414387610 -0.181857330 C6 C 0.068218560 0.451637100 -0.311802060 C7 C 0.156832510 0.249833170 0.208676580 C8 C 0.134777780 0.532105270 -0.411375550 C9 C 0.210003400 0.159136120 -0.156317390 C10 C 0.134386630 0.135270840 0.230103760 C11 C 0.224539240 0.478985250 -0.375408210 C12 C 0.154497290 0.416337250 -0.293858890 C13 C 0.297549730 0.091703890 -0.311460980 C14 C 0.108312190 0.219471850 -0.076256390 C15 C 0.230350840 0.027439960 -0.124614000 C16 C 0.158040480 0.217524560 0.035745360 C17 C 0.226637930 0.528501940 -0.204552710 C18 C 0.322606430 0.420658720 -0.559254250 C19 C 0.256190500 0.356001010 -0.373920780 C20 C 0.343654190 0.288212040 -0.528668340 C21 C 0.436048090 0.227902540 -0.698757270 C22 C 0.385543610 0.012636240 -0.460813620 C23 C 0.153355010 0.273566490 0.397493310 C24 C 0.203851110 0.488840100 0.159549930 C25 C -0.018481610 0.497596440 -0.340833090 C26 C -0.068987200 0.282330170 -0.102876920 N1 N -0.043579380 0.181191830 -0.002072710 N2 N 0.045726160 0.561857790 -0.422839600 N3 N 0.320684230 -0.034941170 -0.288902160 N4 N 0.409996530 0.345725020 -0.709663220 N5 N 0.134591730 0.174184520 0.398969380 N6 N 0.223898170 0.554844470 -0.021797140 O1 O 0.401750070 -0.105809290 -0.427648110 O2 O 0.494324930 0.288796820 -0.863834340 O3 O 0.131799910 0.197560060 0.570289930 O4 O 0.224358700 0.592188010 0.134114490 O5 O -0.034159000 0.602383310 -0.447634470 O6 O -0.126745640 0.207773890 -0.011417110 H1 H 0.103369570 -0.037498890 0.195488360 H2 H 0.006441990 -0.013076750 0.191329980 H3 H 0.170067860 0.684388500 -0.579601920 H4 H 0.098692420 -0.016699820 0.399047480 H5 H 0.260386680 0.631786710 -0.544300340 H6 H 0.195063740 -0.124990330 0.042815210 H7 H 0.262321250 0.680768520 -0.371901410 H8 H 0.358699520 0.572466590 -0.728108890 H9 H 0.101295630 0.032489580 0.556967580 H10 H 0.257178490 0.696963950 -0.177505890 H11 H 0.443868910 0.487182100 -0.867546370 H12 H 0.287972670 -0.177294440 -0.133071650 H13 H -0.077447310 0.039526400 0.154678780 H14 H 0.078444760 0.703999950 -0.579811610 #END data_TH5_00935 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 12.8704 _cell_length_b 12.5961 _cell_length_c 21.3956 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.716413520 0.272916470 0.162405060 C2 C 0.869523980 0.055708640 0.287522970 C3 C 0.732617750 0.474796920 0.186441630 C4 C 0.797954660 0.562717850 0.194519690 C5 C 0.870037790 0.182257100 0.203326390 C6 C 0.905835800 0.551082210 0.188651520 C7 C 0.761643400 0.067340600 0.293390080 C8 C 0.948492860 0.451513140 0.174701090 C9 C 0.749282520 0.233208520 0.097852790 C10 C 0.707854660 0.136980490 0.253875980 C11 C 0.916071040 0.251380930 0.151545210 C12 C 0.883444240 0.365156060 0.166805460 C13 C 0.727302420 0.173777420 -0.008170630 C14 C 0.775367940 0.376813210 0.172682990 C15 C 0.684439090 0.209565700 0.048224760 C16 C 0.761962550 0.193912210 0.209204980 C17 C 0.923733300 0.113701950 0.242134540 C18 C 0.900310370 0.186270770 0.036483640 C19 C 0.857358540 0.221547830 0.091974370 C20 C 0.835182390 0.162134440 -0.014037890 C21 C 0.817575980 0.100342130 -0.123599690 C22 C 0.699397820 0.113092870 -0.117171620 C23 C 0.756061460 -0.062577130 0.380444070 C24 C 0.874243420 -0.075312400 0.374020680 C25 C 0.934168540 0.742157690 0.210904350 C26 C 0.815989330 0.754902150 0.217337630 N1 N 0.758903770 0.663219610 0.208443210 N2 N 0.967884170 0.640680100 0.197076970 N3 N 0.665465200 0.148853640 -0.059624580 N4 N 0.874444830 0.126295600 -0.070989430 N5 N 0.710881630 0.008085310 0.339184230 N6 N 0.919859150 -0.014454500 0.327815280 O1 O 0.640774020 0.093113770 -0.159618100 O2 O 0.857408360 0.069758530 -0.171404730 O3 O 0.706650800 -0.111155880 0.418944680 O4 O 0.923295130 -0.134491060 0.407174680 O5 O 0.992973180 0.815969510 0.217546120 O6 O 0.776335130 0.839329620 0.229345550 H1 H 0.632528020 0.281961200 0.166968490 H2 H 0.649209670 0.484660550 0.191082770 H3 H 1.032107990 0.443362150 0.170260430 H4 H 0.624341470 0.145404600 0.258807110 H5 H 0.999956420 0.242329920 0.146985220 H6 H 0.600826420 0.218305070 0.052278600 H7 H 1.007242570 0.104110540 0.237978900 H8 H 0.983719670 0.176982760 0.031454130 H9 H 0.632973710 0.015644130 0.343976260 H10 H 0.997761350 -0.023688490 0.324136330 H11 H 0.952202640 0.117498830 -0.075930220 H12 H 0.587414580 0.156859960 -0.056088730 H13 H 0.681149650 0.672851060 0.212835010 H14 H 1.045937930 0.633510600 0.192986520 #END data_TH5_00936 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 11.9668 _cell_length_b 24.7806 _cell_length_c 27.1524 _cell_angle_alpha 90.0 _cell_angle_beta 130.0522 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.250461470 1.176107330 0.492781100 C2 C -0.145805820 1.109303400 0.439996090 C3 C 0.495478850 1.147123450 0.602966990 C4 C 0.590979370 1.105046130 0.642319760 C5 C 0.072630410 1.103449950 0.453065470 C6 C 0.555945590 1.051723140 0.619836250 C7 C -0.110776290 1.162626540 0.462477130 C8 C 0.425372960 1.040421580 0.557977390 C9 C 0.232214870 1.167941820 0.432144730 C10 C 0.016918530 1.186389450 0.480331940 C11 C 0.185621890 1.077421610 0.451170130 C12 C 0.331737320 1.082191890 0.519455740 C13 C 0.226383220 1.192612730 0.344831400 C14 C 0.366835860 1.135611400 0.541979430 C15 C 0.246845770 1.206836940 0.400102230 C16 C 0.107725400 1.156869030 0.475588650 C17 C -0.053180710 1.079685340 0.435343940 C18 C 0.176726510 1.100138110 0.355107340 C19 C 0.197112310 1.114522850 0.409618840 C20 C 0.191339520 1.139290950 0.322344990 C21 C 0.183705220 1.162223850 0.231297700 C22 C 0.222088910 1.220636010 0.255929290 C23 C -0.334314470 1.171159860 0.450043990 C24 C -0.372681740 1.112743980 0.425422140 C25 C 0.785327620 1.017719790 0.722220010 C26 C 0.823700050 1.076132670 0.746851680 N1 N 0.722000570 1.114428560 0.704168440 N2 N 0.654135030 1.011134560 0.660615660 N3 N 0.239838740 1.230235890 0.310738320 N4 N 0.171948240 1.126943930 0.267177410 N5 N -0.206058900 1.190579820 0.466318980 N6 N -0.273922500 1.087287530 0.422764860 O1 O 0.235609700 1.255488570 0.229035630 O2 O 0.165273900 1.148410810 0.183890130 O3 O -0.411333420 1.197968550 0.454716070 O4 O -0.481655680 1.090882590 0.409588680 O5 O 0.864728630 0.980395500 0.754684820 O6 O 0.935063490 1.087473740 0.799840530 H1 H 0.277698800 1.217570110 0.510262600 H2 H 0.523632710 1.188260810 0.620832760 H3 H 0.399284680 0.999003220 0.541035730 H4 H 0.043031370 1.227693690 0.497676610 H5 H 0.158374220 1.035959230 0.433687570 H6 H 0.273946730 1.248227710 0.417107330 H7 H -0.081307880 1.038434730 0.417877960 H8 H 0.149569880 1.058975090 0.337298060 H9 H -0.182211740 1.229125630 0.482463970 H10 H -0.300660480 1.048818750 0.406445890 H11 H 0.146610570 1.088601750 0.250362280 H12 H 0.265095670 1.268906040 0.326395210 H13 H 0.748774930 1.152731500 0.721073390 H14 H 0.630321220 0.972425660 0.645046480 #END data_TH5_00937 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.7332 _cell_length_b 9.9818 _cell_length_c 23.4483 _cell_angle_alpha 90.0 _cell_angle_beta 53.1297 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.104872630 1.099102980 0.228559560 C2 C 0.104127720 0.673820660 0.198599770 C3 C 0.043664600 1.189986840 0.358464710 C4 C 0.029989100 1.188661960 0.427461800 C5 C 0.129591380 0.868649950 0.231633830 C6 C 0.057767620 1.107074760 0.443158680 C7 C 0.076350880 0.755406400 0.182900440 C8 C 0.099249510 1.026724260 0.389875600 C9 C 0.163570850 1.132666710 0.183563100 C10 C 0.075273030 0.894520010 0.191693910 C11 C 0.156282830 0.948106620 0.257609540 C12 C 0.112485220 1.028635110 0.321920840 C13 C 0.243732200 1.249072800 0.095314080 C14 C 0.084657150 1.110371870 0.306195260 C15 C 0.189420470 1.231176240 0.131964630 C16 C 0.101763310 0.950383170 0.215907830 C17 C 0.130857970 0.731259430 0.223108170 C18 C 0.245007700 1.067909890 0.163367990 C19 C 0.191400310 1.050928970 0.199286200 C20 C 0.271511660 1.167480360 0.111006930 C21 C 0.355437880 1.283658960 0.020783580 C22 C 0.325007010 1.373036780 0.003590940 C23 C 0.048813000 0.558400260 0.148099440 C24 C 0.079237830 0.469023750 0.165303940 C25 C 0.002706590 1.183925830 0.568897720 C26 C -0.027726450 1.273293390 0.551703670 N1 N -0.010993560 1.266944720 0.482100940 N2 N 0.042816360 1.108897830 0.512508630 N3 N 0.271686160 1.346856930 0.042835180 N4 N 0.325499450 1.188796380 0.073232810 N5 N 0.050329260 0.693985840 0.158662590 N6 N 0.104140490 0.535944470 0.189068210 O1 O 0.346439010 1.459844270 -0.041137460 O2 O 0.402220090 1.296020770 -0.009612400 O3 O 0.025321340 0.512678560 0.126863890 O4 O 0.081088550 0.348839030 0.158410410 O5 O -0.007908600 1.180010140 0.627675280 O6 O -0.063700040 1.343822840 0.596158090 H1 H 0.083273130 1.162540510 0.216352700 H2 H 0.021910460 1.253507870 0.346871190 H3 H 0.120500310 0.963926180 0.402585720 H4 H 0.053651900 0.956778170 0.179391070 H5 H 0.177881540 0.884660480 0.269814390 H6 H 0.168285020 1.294874030 0.119410280 H7 H 0.152245140 0.667205000 0.235105970 H8 H 0.266881020 1.005282990 0.175109010 H9 H 0.030104280 0.751612840 0.147103940 H10 H 0.124029580 0.475739560 0.200189150 H11 H 0.346090750 1.130652240 0.083982450 H12 H 0.252157490 1.406542810 0.030914120 H13 H -0.031421060 1.326365350 0.471572200 H14 H 0.062511910 1.050497610 0.524649110 #END data_TH5_00938 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.2969 _cell_length_b 20.3261 _cell_length_c 8.2783 _cell_angle_alpha 86.4964 _cell_angle_beta 79.9905 _cell_angle_gamma 101.2542 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.771537670 0.794361310 0.378425240 C2 C 0.624660090 0.614169890 0.706088570 C3 C 0.639533880 0.844797690 0.214435890 C4 C 0.542805930 0.871957210 0.219341530 C5 C 0.658225700 0.733956610 0.636163950 C6 C 0.477172710 0.878766050 0.371309230 C7 C 0.690295800 0.607360730 0.554125250 C8 C 0.508196780 0.858420610 0.518529660 C9 C 0.837519180 0.839777290 0.484539390 C10 C 0.740101550 0.664349580 0.442731170 C11 C 0.650069160 0.806961660 0.659675380 C12 C 0.603789390 0.831663710 0.512565530 C13 C 0.997778680 0.912420340 0.555776220 C14 C 0.669542510 0.824843840 0.360323110 C15 C 0.949788960 0.872387060 0.443861600 C16 C 0.723977850 0.727135130 0.483924130 C17 C 0.608760450 0.677975330 0.746825410 C18 C 0.818460440 0.886006390 0.747960310 C19 C 0.771768880 0.846596690 0.636784940 C20 C 0.932148690 0.919225710 0.707748320 C21 C 1.094262840 0.994428210 0.788280980 C22 C 1.166158770 0.986971260 0.621804500 C23 C 0.658789520 0.483569410 0.619105630 C24 C 0.586878540 0.491027840 0.785571560 C25 C 0.343444740 0.927629300 0.233100180 C26 C 0.415338590 0.920165430 0.066625370 N1 N 0.508786850 0.892844230 0.075985020 N2 N 0.381644930 0.906032900 0.370366260 N3 N 1.110496260 0.946368200 0.520916430 N4 N 0.983361930 0.959549040 0.815312030 N5 N 0.703858180 0.542929570 0.518740880 N6 N 0.576721420 0.556120400 0.813119910 O1 O 1.264342570 1.014781440 0.582720210 O2 O 1.132544000 1.028460230 0.887876690 O3 O 0.674453640 0.429482820 0.579596910 O4 O 0.542620240 0.443154330 0.884741400 O5 O 0.259553530 0.950762880 0.242384950 O6 O 0.391338400 0.937074160 -0.062786320 H1 H 0.822573110 0.789065500 0.260261380 H2 H 0.689759890 0.839745770 0.096147370 H3 H 0.456804740 0.863907140 0.635518410 H4 H 0.790752870 0.658526370 0.325414790 H5 H 0.599032960 0.812252170 0.777842910 H6 H 1.001331890 0.867453350 0.326545720 H7 H 0.557800190 0.682694690 0.864788360 H8 H 0.768393850 0.891607930 0.865931790 H9 H 0.751037890 0.537220270 0.409469350 H10 H 0.529098230 0.560245410 0.923319130 H11 H 0.937029660 0.964947630 0.925524290 H12 H 1.158954640 0.941931110 0.411648660 H13 H 0.555333330 0.888230070 -0.034690970 H14 H 0.333406270 0.911260140 0.479170320 #END data_TH5_00939 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.8174 _cell_length_b 10.8579 _cell_length_c 23.5932 _cell_angle_alpha 90.0 _cell_angle_beta 82.8463 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.149164950 0.869466880 0.384468860 C2 C -0.033004140 0.685444800 0.303039880 C3 C 0.129787310 0.879171390 0.495560990 C4 C 0.120735690 0.814551710 0.547374100 C5 C 0.081895750 0.685329140 0.354410430 C6 C 0.120734710 0.685445330 0.547374400 C7 C -0.033002060 0.814549890 0.303037520 C8 C 0.129782850 0.620823860 0.495561750 C9 C 0.226917900 0.814666040 0.354378770 C10 C 0.024933930 0.879173330 0.328940510 C11 C 0.149162450 0.630527340 0.384468850 C12 C 0.138678960 0.685326940 0.444619290 C13 C 0.359740760 0.814549060 0.302962880 C14 C 0.138681570 0.814666710 0.444619040 C15 C 0.292767140 0.879168660 0.328889830 C16 C 0.081896810 0.814667630 0.354409340 C17 C 0.024930700 0.620822120 0.328944090 C18 C 0.292762980 0.620824170 0.328884380 C19 C 0.226916230 0.685325980 0.354377030 C20 C 0.359738240 0.685443310 0.302959420 C21 C 0.496650460 0.679280350 0.249967610 C22 C 0.496652070 0.820710200 0.249969600 C23 C -0.151428270 0.820711580 0.250074210 C24 C -0.151435120 0.679279990 0.250081400 C25 C 0.102212140 0.679284770 0.653292190 C26 C 0.102206790 0.820715990 0.653291750 N1 N 0.111552140 0.875047690 0.599909130 N2 N 0.111548760 0.624951350 0.599910070 N3 N 0.427649430 0.875044520 0.276677540 N4 N 0.427643150 0.624947060 0.276668970 N5 N -0.091746660 0.875043480 0.276772390 N6 N -0.091746470 0.624949980 0.276772510 O1 O 0.553185670 0.879622590 0.228086770 O2 O 0.553187930 0.620366880 0.228092140 O3 O -0.200318970 0.879626440 0.228195830 O4 O -0.200337290 0.620364360 0.228215330 O5 O 0.094543320 0.620369580 0.697027250 O6 O 0.094525270 0.879632480 0.697026460 H1 H 0.149164900 0.969856330 0.384467240 H2 H 0.129708060 0.979113350 0.496033710 H3 H 0.129697750 0.520881920 0.496035460 H4 H 0.024404460 0.979115270 0.328703730 H5 H 0.149157740 0.530137880 0.384467770 H6 H 0.293380560 0.979110790 0.328655790 H7 H 0.024401730 0.520880080 0.328706890 H8 H 0.293371810 0.520882040 0.328644290 H9 H -0.092503180 0.968274970 0.276428490 H10 H -0.092509120 0.531718480 0.276436220 H11 H 0.428523440 0.531715390 0.276328060 H12 H 0.428529140 0.968276110 0.276335510 H13 H 0.111421630 0.968279380 0.600590020 H14 H 0.111426080 0.531719660 0.600592170 #END data_TH5_00940 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 15.262 _cell_length_b 10.9562 _cell_length_c 31.8604 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.439374280 0.741038590 0.914894610 C2 C 0.352043870 0.585986550 0.797991150 C3 C 0.553099920 0.617186750 0.958389580 C4 C 0.636421190 0.563719390 0.960163050 C5 C 0.458026440 0.691024000 0.840628530 C6 C 0.692969330 0.571774810 0.925602170 C7 C 0.295494370 0.577934480 0.832551060 C8 C 0.666254380 0.633302570 0.889231340 C9 C 0.461497470 0.872683110 0.903054190 C10 C 0.320604050 0.626860650 0.871365110 C11 C 0.544028030 0.755946490 0.850931800 C12 C 0.583907290 0.685806520 0.887746480 C13 C 0.458322370 1.091744750 0.907850560 C14 C 0.527257610 0.677738650 0.922370160 C15 C 0.431647570 0.977256580 0.922715010 C16 C 0.401375780 0.682954910 0.875251240 C17 C 0.433763850 0.642975830 0.802207240 C18 C 0.544793790 0.993378070 0.853555150 C19 C 0.518145370 0.880754030 0.868429790 C20 C 0.514865330 1.099801420 0.873288030 C21 C 0.514247030 1.325978390 0.876617430 C22 C 0.452304110 1.317152720 0.914478240 C23 C 0.183594200 0.469310580 0.790216150 C24 C 0.245546120 0.478121390 0.752357550 C25 C 0.808129160 0.454591340 0.962936220 C26 C 0.746180000 0.445758640 1.000795090 N1 N 0.665706330 0.501635380 0.995693640 N2 N 0.775247460 0.517237510 0.928744460 N3 N 0.430178470 1.199964020 0.926513880 N4 N 0.539708100 1.215570830 0.859560030 N5 N 0.214837620 0.520461680 0.826929370 N6 N 0.324378050 0.536069060 0.759981320 O1 O 0.425128990 1.406711470 0.932304030 O2 O 0.538689280 1.422888690 0.862905810 O3 O 0.112692390 0.420960360 0.787823570 O4 O 0.226262920 0.437098610 0.718425380 O5 O 0.880362390 0.409695510 0.963257870 O6 O 0.766797610 0.393493160 1.032656820 H1 H 0.395402130 0.734775110 0.941767450 H2 H 0.509828970 0.610429570 0.985317940 H3 H 0.710530710 0.639010720 0.862651550 H4 H 0.276341550 0.620139790 0.897922170 H5 H 0.587995160 0.762206140 0.824056970 H6 H 0.387862180 0.972028280 0.949492450 H7 H 0.477049670 0.648729840 0.775256800 H8 H 0.588548370 1.000622990 0.826821750 H9 H 0.173298600 0.513956970 0.851603550 H10 H 0.364515360 0.541185960 0.734742620 H11 H 0.580521740 1.222840930 0.834634530 H12 H 0.389320250 1.195598000 0.951502640 H13 H 0.625589340 0.495046440 1.020899480 H14 H 0.816805500 0.522294140 0.904037440 #END data_TH5_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,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 25.9303 _cell_length_b 11.1511 _cell_length_c 21.8115 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.321258020 0.991035970 0.469169520 C2 C 0.413567320 1.310163600 0.486423160 C3 C 0.325983180 0.874743070 0.365858870 C4 C 0.356545680 0.812789660 0.323387610 C5 C 0.402993240 1.095872840 0.485139070 C6 C 0.409492980 0.798352400 0.334063030 C7 C 0.360620290 1.324601970 0.475750030 C8 C 0.431933340 0.845856510 0.387219770 C9 C 0.332800440 0.923040430 0.528456220 C10 C 0.328762250 1.223783000 0.469753540 C11 C 0.419248600 0.964318310 0.488926950 C12 C 0.401487310 0.906881660 0.428895920 C13 C 0.314173410 0.817359660 0.622014300 C14 C 0.348444110 0.921342890 0.418201780 C15 C 0.297089210 0.877865480 0.569499450 C16 C 0.349950710 1.110336950 0.474445150 C17 C 0.434713950 1.194890810 0.491112790 C18 C 0.403037740 0.848986810 0.590865550 C19 C 0.385843530 0.908580560 0.539152470 C20 C 0.367120410 0.802929300 0.632692310 C21 C 0.350398280 0.693310020 0.729624450 C22 C 0.292397140 0.709121680 0.717928240 C23 C 0.369039910 1.546165880 0.476587750 C24 C 0.427042930 1.530349040 0.488274270 C25 C 0.420324640 0.685813750 0.236821130 C26 C 0.362323610 0.701637650 0.225124310 N1 N 0.335854910 0.764073080 0.269901960 N2 N 0.438421120 0.736107640 0.290580800 N3 N 0.279816030 0.770097170 0.664838660 N4 N 0.382382470 0.742147520 0.685524670 N5 N 0.341241950 1.440921700 0.471409990 N6 N 0.443806520 1.412953010 0.492090650 O1 O 0.260288280 0.670732630 0.752872620 O2 O 0.366610380 0.641729920 0.774307180 O3 O 0.349397020 1.643956550 0.472283460 O4 O 0.455724970 1.614961610 0.493698760 O5 O 0.447917830 0.633067300 0.201322260 O6 O 0.341594920 0.662085340 0.179877310 H1 H 0.280087720 1.002264790 0.460869510 H2 H 0.285033150 0.885416110 0.357159470 H3 H 0.472957430 0.834182540 0.395046110 H4 H 0.287824500 1.235947140 0.461495190 H5 H 0.460419300 0.953099060 0.497227500 H6 H 0.256016410 0.888549750 0.561664160 H7 H 0.475749520 1.184701560 0.499383740 H8 H 0.443938650 0.837331450 0.599562530 H9 H 0.303076870 1.452766010 0.463713890 H10 H 0.482111980 1.403943080 0.499804700 H11 H 0.420493470 0.731021190 0.693854320 H12 H 0.241457510 0.779825440 0.657750040 H13 H 0.297674880 0.773795060 0.261559810 H14 H 0.476709770 0.724965490 0.297659530 #END data_TH5_00942 loop_ _symmetry_equiv_pos_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 13.5106 _cell_length_b 17.8351 _cell_length_c 12.1355 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.707391520 0.574891760 0.148201560 C2 C 0.865883700 0.632248640 0.444203230 C3 C 0.527421040 0.524980130 0.169942500 C4 C 0.430932910 0.538196420 0.207568170 C5 C 0.744804550 0.657398560 0.303660540 C6 C 0.407491450 0.606347520 0.258857660 C7 C 0.889328100 0.564099320 0.392912870 C8 C 0.480514150 0.661352480 0.272578090 C9 C 0.724993190 0.642760890 0.073813530 C10 C 0.840019570 0.542636880 0.296351810 C11 C 0.664009180 0.701020170 0.243124770 C12 C 0.575557910 0.647845370 0.235203820 C13 C 0.772061000 0.709349610 -0.090403810 C14 C 0.599041220 0.579571660 0.183819620 C15 C 0.760047510 0.641693240 -0.033247140 C16 C 0.768289440 0.589125230 0.252278730 C17 C 0.793106890 0.679010690 0.398987370 C18 C 0.713151560 0.778066190 0.069386750 C19 C 0.701512980 0.711035770 0.125196640 C20 C 0.748626480 0.777501080 -0.039112740 C21 C 0.796034400 0.849327130 -0.205985560 C22 C 0.821709290 0.774670290 -0.262171340 C23 C 1.015247630 0.534993380 0.535368210 C24 C 0.989558490 0.609646090 0.591561290 C25 C 0.233119180 0.566879180 0.285767350 C26 C 0.258800490 0.492219860 0.229589530 N1 N 0.355982250 0.485074470 0.195664610 N2 N 0.310572860 0.617091590 0.295021070 N3 N 0.807116510 0.711428450 -0.198419540 N4 N 0.761723840 0.843448310 -0.099059250 N5 N 0.962206480 0.519339720 0.440759860 N6 N 0.916797930 0.651356950 0.540110740 O1 O 0.852445980 0.771887630 -0.355490490 O2 O 0.805364390 0.908740320 -0.252502320 O3 O 1.077489110 0.493225150 0.571785070 O4 O 1.030388690 0.630068800 0.674801310 O5 O 0.150889260 0.580331360 0.319297950 O6 O 0.197969140 0.443467490 0.216326430 H1 H 0.725621510 0.521899570 0.108321280 H2 H 0.544792760 0.472034230 0.130344950 H3 H 0.461593970 0.713917080 0.312392800 H4 H 0.858723520 0.489764810 0.257297120 H5 H 0.645785150 0.754011510 0.283010860 H6 H 0.778405230 0.589242730 -0.073708310 H7 H 0.775519390 0.731651960 0.439337180 H8 H 0.695228810 0.831129220 0.108336340 H9 H 0.979940730 0.469962210 0.404648670 H10 H 0.900665950 0.700403070 0.578080740 H11 H 0.745108570 0.893103610 -0.063111080 H12 H 0.824358540 0.662655290 -0.236544310 H13 H 0.371799540 0.435581260 0.158799140 H14 H 0.292530510 0.666029560 0.332219600 #END data_TH5_00943 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 20.7022 _cell_length_b 11.0238 _cell_length_c 12.7765 _cell_angle_alpha 90.0 _cell_angle_beta 65.5303 _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 0.365327540 0.506730000 0.828721740 C2 C 0.265500870 0.306614980 1.144833690 C3 C 0.471393670 0.646854460 0.806654090 C4 C 0.539571220 0.656748610 0.803853580 C5 C 0.359919770 0.339653390 0.958001860 C6 C 0.574512310 0.553191360 0.817806010 C7 C 0.230558350 0.410168570 1.130880740 C8 C 0.541311610 0.439632610 0.834577030 C9 C 0.376549100 0.410499900 0.736652730 C10 C 0.260662300 0.478710060 1.029684830 C11 C 0.429992820 0.315074210 0.854545000 C12 C 0.474016180 0.430682960 0.837230600 C13 C 0.370400010 0.321092540 0.569277030 C14 C 0.439012520 0.534427070 0.823250620 C15 C 0.356029440 0.417961100 0.646696320 C16 C 0.324915080 0.443395900 0.944024570 C17 C 0.330584600 0.271488220 1.057605160 C18 C 0.425940190 0.210734490 0.674621210 C19 C 0.411551050 0.306753010 0.750632290 C20 C 0.405336460 0.217531820 0.583233260 C21 C 0.400640690 0.120533260 0.411354190 C22 C 0.362367020 0.233977810 0.396068200 C23 C 0.131589540 0.380944290 1.322800650 C24 C 0.169871370 0.267510110 1.338090330 C25 C 0.679792650 0.674437000 0.798499620 C26 C 0.641513600 0.787881420 0.783224490 N1 N 0.574591880 0.767860920 0.787405120 N2 N 0.642277280 0.567257410 0.814434830 N3 N 0.350869840 0.323955680 0.477157910 N4 N 0.418544630 0.123340990 0.504196030 N5 N 0.165928070 0.441751130 1.219871760 N6 N 0.233613140 0.241148150 1.246896390 O1 O 0.343793790 0.243219130 0.318455790 O2 O 0.413964710 0.035272610 0.346465220 O3 O 0.075461680 0.414080220 1.395946610 O4 O 0.145641680 0.206149530 1.423979960 O5 O 0.738513440 0.679289610 0.796648610 O6 O 0.668339730 0.887250740 0.768658960 H1 H 0.338156610 0.587251760 0.817874490 H2 H 0.444809200 0.727581530 0.795760410 H3 H 0.568822310 0.360032830 0.845290590 H4 H 0.233179160 0.558721960 1.019746210 H5 H 0.457159260 0.234550430 0.865400220 H6 H 0.328956280 0.497717370 0.635122080 H7 H 0.357197460 0.191170150 1.069265350 H8 H 0.452955450 0.130155200 0.684655550 H9 H 0.140068700 0.516308590 1.211029920 H10 H 0.258223520 0.166151500 1.258209060 H11 H 0.443735570 0.047966590 0.513161290 H12 H 0.325595310 0.398144620 0.465975370 H13 H 0.550021810 0.843457000 0.777218540 H14 H 0.668175400 0.493288550 0.824385620 #END data_TH5_00944 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.2633 _cell_length_b 12.2462 _cell_length_c 23.1597 _cell_angle_alpha 67.4345 _cell_angle_beta 137.5198 _cell_angle_gamma 86.1669 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.180241120 0.761237400 0.625607110 C2 C 0.344949090 0.399456780 0.655846070 C3 C -0.051914070 0.813795020 0.610707420 C4 C -0.083899710 0.765380600 0.659688210 C5 C 0.369257240 0.505127090 0.730766580 C6 C 0.058572950 0.629231400 0.764134250 C7 C 0.202482760 0.535604330 0.551401660 C8 C 0.233177070 0.541352880 0.819706930 C9 C 0.374792730 0.742455160 0.717559590 C10 C 0.143359920 0.657096610 0.536851550 C11 C 0.443918170 0.509262880 0.818906810 C12 C 0.263552100 0.589973550 0.770762930 C13 C 0.603985990 0.808960500 0.798999200 C14 C 0.120823530 0.726369980 0.666129120 C15 C 0.417171490 0.843509200 0.705705420 C16 C 0.226529980 0.641520700 0.626132800 C17 C 0.428451270 0.384652870 0.745854950 C18 C 0.702270850 0.571067370 0.914702390 C19 C 0.517526260 0.606058070 0.822194120 C20 C 0.746463190 0.672809030 0.903443570 C21 C 0.989368010 0.734993560 0.992279150 C22 C 0.833292420 0.884139970 0.877863990 C23 C 0.170789840 0.433054890 0.469292720 C24 C 0.326845340 0.283907590 0.583706420 C25 C -0.145808750 0.663054200 0.762367720 C26 C -0.301888570 0.812196010 0.647946960 N1 N -0.255400730 0.849177260 0.607401270 N2 N 0.020585640 0.585437210 0.809726290 N3 N 0.654336980 0.906822290 0.791648120 N4 N 0.930338900 0.643074300 0.993971770 N5 N 0.123364750 0.545308910 0.464205910 N6 N 0.399353150 0.281573950 0.666530850 O1 O 0.865774570 0.974625810 0.864827110 O2 O 1.151866430 0.701232950 1.074565790 O3 O 0.095521920 0.450158020 0.389790490 O4 O 0.381574130 0.176751220 0.599521990 O5 O -0.168013920 0.617559580 0.807229620 O6 O -0.454138140 0.890951320 0.597475380 H1 H 0.069460140 0.867101880 0.544392280 H2 H -0.163143130 0.919370750 0.529826740 H3 H 0.342520290 0.436138250 0.900528010 H4 H 0.032958580 0.762002460 0.455654040 H5 H 0.554699170 0.403393760 0.900118530 H6 H 0.307932940 0.949212210 0.625228410 H7 H 0.538631350 0.278771960 0.826363200 H8 H 0.813619060 0.465976980 0.995927890 H9 H 0.020331070 0.642926420 0.388289010 H10 H 0.502068940 0.182557190 0.741458370 H11 H 1.034742310 0.545198690 1.069935000 H12 H 0.552971960 1.005579860 0.716762780 H13 H -0.359655010 0.947745590 0.531926540 H14 H 0.122107180 0.487377400 0.885104800 #END data_TH5_00945 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 12.1425 _cell_length_b 32.005 _cell_length_c 13.8432 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.286431890 0.140671660 0.551133260 C2 C 0.611740690 0.090680060 0.507064860 C3 C 0.211159550 0.192419170 0.421991230 C4 C 0.182586440 0.199384700 0.325251830 C5 C 0.417496720 0.093362680 0.473509770 C6 C 0.194753380 0.167322790 0.257091220 C7 C 0.599574290 0.122740610 0.575227470 C8 C 0.235509230 0.128262350 0.285598110 C9 C 0.218152400 0.101931320 0.575305660 C10 C 0.495535160 0.140156470 0.592455360 C11 C 0.308950880 0.081333980 0.424987700 C12 C 0.263515260 0.121655110 0.381222840 C13 C 0.092714780 0.058965760 0.665975680 C14 C 0.251324190 0.153774730 0.449507000 C15 C 0.149879600 0.096663910 0.654339220 C16 C 0.405308490 0.125481900 0.541793850 C17 C 0.519881070 0.075999720 0.456057300 C18 C 0.174234160 0.032505230 0.517955040 C19 C 0.230344080 0.069810650 0.507023930 C20 C 0.104887020 0.026902700 0.597819460 C21 C -0.023849550 -0.018883310 0.688082790 C22 C -0.037180620 0.016239840 0.762746860 C23 C 0.799224770 0.121469520 0.613021330 C24 C 0.812554560 0.086350600 0.538344390 C25 C 0.124500690 0.212840080 0.125816140 C26 C 0.111180620 0.247963700 0.200482180 N1 N 0.141747950 0.237742970 0.293691700 N2 N 0.165318570 0.175635140 0.161654720 N3 N 0.022873750 0.052037830 0.744299590 N4 N 0.046456710 -0.010073750 0.612272480 N5 N 0.693191030 0.136376910 0.624289870 N6 N 0.716757470 0.074268880 0.492256190 O1 O -0.096128200 0.012595560 0.832465580 O2 O -0.071705750 -0.051785960 0.695589160 O3 O 0.876347650 0.134938470 0.658399790 O4 O 0.900784630 0.070564580 0.521498770 O5 O 0.100830810 0.217638950 0.041845370 O6 O 0.076423950 0.282026730 0.178716590 H1 H 0.276973500 0.165601640 0.604134440 H2 H 0.201421280 0.217448090 0.474183690 H3 H 0.244613080 0.103653620 0.232261980 H4 H 0.487012650 0.164963470 0.645372830 H5 H 0.318417810 0.056403650 0.371988570 H6 H 0.139879440 0.121286600 0.707517400 H7 H 0.530193750 0.051167410 0.403449230 H8 H 0.183080810 0.007487030 0.465612940 H9 H 0.685689710 0.159509750 0.673737370 H10 H 0.726828040 0.051099770 0.443252690 H11 H 0.054410850 -0.033511470 0.563653540 H12 H 0.013258830 0.074905890 0.794122660 H13 H 0.132521970 0.261200360 0.342086500 H14 H 0.173652190 0.152785590 0.111609050 #END data_TH5_00946 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 13.6303 _cell_length_b 37.7281 _cell_length_c 21.0394 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.685593310 0.808124740 0.696614270 C2 C 0.542170620 0.909792540 0.697571380 C3 C 0.860968300 0.804835830 0.648031740 C4 C 0.958518220 0.816501950 0.650048550 C5 C 0.659129560 0.867838610 0.738437820 C6 C 0.987943630 0.841140210 0.696134230 C7 C 0.512742390 0.885154300 0.651487380 C8 C 0.919849420 0.854138900 0.740249870 C9 C 0.670361670 0.794789250 0.764507510 C10 C 0.556975420 0.851656320 0.649004310 C11 C 0.740050300 0.853723510 0.781905690 C12 C 0.823716860 0.842484990 0.737919260 C13 C 0.623009540 0.754167090 0.847116620 C14 C 0.794238750 0.817801630 0.691751100 C15 C 0.632174020 0.762329600 0.782416200 C16 C 0.629649990 0.843156080 0.692269600 C17 C 0.615862350 0.900959490 0.741223490 C18 C 0.691044280 0.811632440 0.874635390 C19 C 0.699836770 0.819472480 0.810676900 C20 C 0.652428180 0.778806010 0.893202500 C21 C 0.605006960 0.738085760 0.980509630 C22 C 0.572776820 0.711095380 0.930024530 C23 C 0.390790120 0.927243840 0.607214940 C24 C 0.423034310 0.954235650 0.657695130 C25 C 1.158649710 0.840961660 0.655292780 C26 C 1.126413290 0.813973510 0.604804490 N1 N 1.028704830 0.804284330 0.607107490 N2 N 1.085705960 0.852012430 0.696380730 N3 N 0.585001900 0.721841890 0.867735680 N4 N 0.641986820 0.769571830 0.957010910 N5 N 0.439169500 0.895071080 0.609021120 N6 N 0.496169640 0.942797490 0.698295390 O1 O 0.539186240 0.682553180 0.944137790 O2 O 0.598283810 0.732027000 1.036681990 O3 O 0.327574260 0.933863320 0.568819450 O4 O 0.386690760 0.983344220 0.661351150 O5 O 1.241978910 0.851652420 0.658541020 O6 O 1.182882800 0.802182160 0.565984910 H1 H 0.662710440 0.788967090 0.660779410 H2 H 0.838946680 0.785756260 0.612165730 H3 H 0.943384160 0.873205980 0.775731870 H4 H 0.533658270 0.832777380 0.613140600 H5 H 0.762927430 0.872882930 0.817739040 H6 H 0.609182610 0.743069240 0.747120750 H7 H 0.638101090 0.920225180 0.776711410 H8 H 0.713598090 0.830518870 0.910690940 H9 H 0.417141470 0.877556060 0.575473910 H10 H 0.516650000 0.960867570 0.731303160 H11 H 0.662921380 0.787094300 0.990838470 H12 H 0.563436830 0.703781000 0.835002750 H13 H 1.008541130 0.786487620 0.573544790 H14 H 1.108044120 0.869796670 0.729382150 #END data_TH5_00947 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 12.2179 _cell_length_b 23.2847 _cell_length_c 12.2184 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.054701120 0.082803900 0.293328860 C2 C -0.241534640 0.147776120 0.438496560 C3 C 0.035251160 0.016206780 0.123354970 C4 C -0.002217350 0.009558570 0.015708880 C5 C -0.102375860 0.147815820 0.299235320 C6 C -0.055208890 0.055146450 -0.037276070 C7 C -0.188542290 0.102190050 0.491483890 C8 C -0.070790310 0.107429440 0.017330670 C9 C 0.126386090 0.136363100 0.283551580 C10 C -0.091826280 0.079370310 0.447808700 C11 C -0.043372150 0.167174350 0.195269930 C12 C -0.033557730 0.113622870 0.123567300 C13 C 0.287218290 0.194849400 0.305243510 C14 C 0.019531590 0.067952950 0.176647220 C15 C 0.232619700 0.142561220 0.320798960 C16 C -0.049288950 0.102146430 0.352316770 C17 C -0.197867740 0.170593080 0.341777660 C18 C 0.126579860 0.233786150 0.214786000 C19 C 0.073297800 0.182034410 0.230474430 C20 C 0.234225130 0.240438670 0.252265740 C21 C 0.397529040 0.302855490 0.272134080 C22 C 0.455579390 0.252915070 0.330172460 C23 C -0.329491820 0.100024040 0.637525630 C24 C -0.387549260 0.149959010 0.579473880 C25 C -0.080136610 -0.002917520 -0.205636060 C26 C -0.022094100 -0.052858800 -0.147589790 N1 N 0.011507050 -0.041680660 -0.041717660 N2 N -0.091146510 0.046628600 -0.144356510 N3 N 0.394301660 0.203368220 0.341182100 N4 N 0.291644170 0.291682220 0.238559850 N5 N -0.234884990 0.080830520 0.587487520 N6 N -0.337533010 0.169140070 0.484849500 O1 O 0.548235080 0.256988020 0.363600870 O2 O 0.441829000 0.348530530 0.257193060 O3 O -0.364544070 0.079231800 0.720973290 O4 O -0.470977680 0.170764240 0.614549360 O5 O -0.113591610 -0.006992780 -0.298279370 O6 O -0.007201700 -0.098543960 -0.191868670 H1 H 0.095904880 0.047356600 0.334531130 H2 H 0.076175450 -0.019351390 0.163629140 H3 H -0.111913350 0.142449610 -0.024425830 H4 H -0.051447630 0.044080230 0.489466230 H5 H -0.084581660 0.202621940 0.154074340 H6 H 0.274382890 0.107539150 0.361909710 H7 H -0.239528800 0.205883610 0.301403770 H8 H 0.086297080 0.269346570 0.173876920 H9 H -0.197535650 0.047912890 0.626675430 H10 H -0.376722900 0.202058230 0.447503860 H11 H 0.254444440 0.324990350 0.200442160 H12 H 0.433633140 0.170835440 0.379590560 H13 H 0.049615150 -0.074991300 -0.004516250 H14 H -0.129560830 0.079160560 -0.183684880 #END data_TH5_00948 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.8122 _cell_length_b 18.1479 _cell_length_c 22.0187 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.543861410 0.302144670 0.513562150 C2 C 0.414472170 0.380992470 0.357848470 C3 C 0.468418290 0.296607800 0.616681680 C4 C 0.404384660 0.268075120 0.649943510 C5 C 0.447617550 0.287637840 0.431153850 C6 C 0.350536420 0.219603700 0.622253810 C7 C 0.468321790 0.429463050 0.385536170 C8 C 0.360664060 0.199616130 0.561272990 C9 C 0.583483230 0.231919880 0.490017980 C10 C 0.512011800 0.406675050 0.436371810 C11 C 0.444203430 0.212438340 0.462315640 C12 C 0.424024000 0.228035680 0.528777240 C13 C 0.690172340 0.147063020 0.469837650 C14 C 0.477970510 0.276593560 0.556517360 C15 C 0.663302220 0.214089150 0.493861010 C16 C 0.501563140 0.336196510 0.458892610 C17 C 0.404255010 0.309680520 0.380965280 C18 C 0.555553270 0.117099680 0.438447170 C19 C 0.529538400 0.183361640 0.462276080 C20 C 0.636325800 0.098593730 0.442144200 C21 C 0.743775170 0.008854240 0.420053340 C22 C 0.802762210 0.061951490 0.450388400 C23 C 0.436689340 0.527954730 0.311261630 C24 C 0.377692940 0.474858700 0.280933780 C25 C 0.272151920 0.208572140 0.717254450 C26 C 0.331137120 0.261675410 0.747586000 N1 N 0.392014170 0.286460880 0.710694500 N2 N 0.287701820 0.192566230 0.657055880 N3 N 0.769974520 0.126412630 0.472509530 N4 N 0.665665950 0.032521630 0.418861030 N5 N 0.476582170 0.499882150 0.361018040 N6 N 0.372273560 0.405986180 0.307380020 O1 O 0.872763480 0.047970370 0.454446090 O2 O 0.764631420 -0.049368080 0.398848450 O3 O 0.447149610 0.589782590 0.292675940 O4 O 0.338994550 0.492453630 0.237085890 O5 O 0.216262850 0.182867580 0.744387120 O6 O 0.324386170 0.280219130 0.799987260 H1 H 0.585732680 0.339835540 0.535091380 H2 H 0.509765500 0.334088920 0.638547090 H3 H 0.318640050 0.162056270 0.540268510 H4 H 0.553542530 0.444627550 0.457468640 H5 H 0.402331130 0.174751440 0.440782840 H6 H 0.705476790 0.251219300 0.515206010 H7 H 0.362418920 0.272587720 0.359192210 H8 H 0.514361510 0.079189270 0.416915790 H9 H 0.515251990 0.535500810 0.380525450 H10 H 0.333165470 0.371601460 0.286902130 H11 H 0.627488510 -0.003043600 0.398731670 H12 H 0.809567290 0.160854350 0.492370230 H13 H 0.430405260 0.321416230 0.731306880 H14 H 0.248326720 0.157509370 0.637679820 #END data_TH5_00949 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.9889 _cell_length_b 16.584 _cell_length_c 24.0321 _cell_angle_alpha 90.0 _cell_angle_beta 145.471 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.938707000 0.742457100 0.194854790 C2 C 0.817567230 0.948431820 0.041549430 C3 C 0.930787340 0.763647860 0.298887450 C4 C 0.821700820 0.786341980 0.300988710 C5 C 0.716864110 0.840020590 0.060250610 C6 C 0.624897210 0.810237750 0.214311270 C7 C 1.014368760 0.924535160 0.128224020 C8 C 0.536976490 0.811466750 0.125442790 C9 C 0.808625330 0.676677810 0.116246200 C10 C 1.062189150 0.857899750 0.181079340 C11 C 0.574479690 0.786682070 0.034438960 C12 C 0.645709910 0.788977860 0.124028300 C13 C 0.728939210 0.547004230 0.044721180 C14 C 0.842868090 0.765037330 0.210862100 C15 C 0.867532520 0.600441140 0.124131510 C16 C 0.914021710 0.816081750 0.147083180 C17 C 0.668370840 0.905718240 0.007634310 C18 C 0.473728130 0.648258930 -0.049316380 C19 C 0.611466720 0.700617400 0.029410320 C20 C 0.532138950 0.570901220 -0.041958660 C21 C 0.440786370 0.438353810 -0.119736500 C22 C 0.656374100 0.412176730 -0.024783710 C23 C 1.127378730 1.035154610 0.112992020 C24 C 0.911789120 1.061337430 0.018046890 C25 C 0.593885910 0.833339800 0.303160660 C26 C 0.809481610 0.807169030 0.398113810 N1 N 0.903191950 0.786035040 0.387723570 N2 N 0.521958020 0.832325790 0.219818420 N3 N 0.780505030 0.469498290 0.048809120 N4 N 0.399274630 0.515791660 -0.119104170 N5 N 1.157979020 0.968777180 0.159235610 N6 N 0.776747080 1.015063910 -0.008669090 O1 O 0.712336140 0.346070990 -0.015640520 O2 O 0.317134470 0.394051680 -0.189692460 O3 O 1.259967440 1.070388800 0.144538360 O4 O 0.864766360 1.118391010 -0.029501600 O5 O 0.495165670 0.853331870 0.302006320 O6 O 0.890388260 0.805365200 0.476070290 H1 H 1.091736930 0.723877150 0.262251700 H2 H 1.083035560 0.745245490 0.366399540 H3 H 0.384534240 0.830064250 0.058761330 H4 H 1.214999610 0.839902330 0.248090560 H5 H 0.421454100 0.805266490 -0.032959180 H6 H 1.019511680 0.581345160 0.190902370 H7 H 0.516486540 0.924714550 -0.059550610 H8 H 0.321017650 0.666161400 -0.116745520 H9 H 1.300760860 0.952235740 0.221699830 H10 H 0.635294700 1.033038960 -0.071382430 H11 H 0.256629380 0.532187280 -0.182170570 H12 H 0.922097150 0.451384080 0.110927340 H13 H 1.045179660 0.768932050 0.450916520 H14 H 0.379702880 0.849725650 0.157825200 #END data_TH5_00950 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.1306 _cell_length_b 16.9954 _cell_length_c 22.2649 _cell_angle_alpha 90.0 _cell_angle_beta 108.8731 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.458331310 0.727002020 0.023029140 C2 C 0.180922710 0.573260010 0.122936090 C3 C 0.324573830 0.724025680 -0.100450590 C4 C 0.163230680 0.734723010 -0.155939730 C5 C 0.189616120 0.690560910 0.063440340 C6 C -0.021526400 0.757312390 -0.152016700 C7 C 0.365681150 0.550671570 0.119015390 C8 C -0.045134900 0.769225670 -0.092600580 C9 C 0.465050890 0.805935760 0.056574900 C10 C 0.462626130 0.598500650 0.087049790 C11 C 0.116398330 0.768807840 0.030290200 C12 C 0.114882000 0.758535280 -0.038073250 C13 C 0.610345210 0.924413970 0.111054360 C14 C 0.299974040 0.735906610 -0.042003420 C15 C 0.629470070 0.853377190 0.081620610 C16 C 0.374706340 0.667930870 0.059511140 C17 C 0.092909460 0.643702900 0.094896750 C18 C 0.259773450 0.898575970 0.089477420 C19 C 0.279961530 0.828565060 0.060507330 C20 C 0.425592680 0.947001200 0.114981580 C21 C 0.566704870 1.070185490 0.171314080 C22 C 0.769094840 1.045440770 0.167014010 C23 C 0.365387700 0.428710890 0.180171460 C24 C 0.162980740 0.453452320 0.184461490 C25 C -0.171140120 0.757126410 -0.269275760 C26 C 0.031250470 0.732374450 -0.273573040 N1 N 0.179969520 0.723514330 -0.216031320 N2 N -0.177931020 0.767271610 -0.208432270 N3 N 0.771284420 0.974393370 0.137065580 N4 N 0.413392110 1.018146630 0.144675310 N5 N 0.447721710 0.480124790 0.147598290 N6 N 0.089828500 0.523884870 0.155198090 O1 O 0.915312110 1.085552200 0.188408870 O2 O 0.544302280 1.130918210 0.196281210 O3 O 0.445951770 0.368495510 0.203720560 O4 O 0.074902800 0.413845220 0.211577800 O5 O -0.313600310 0.766893570 -0.315980350 O6 O 0.057404380 0.721511990 -0.323857690 H1 H 0.601994360 0.709436170 0.019980270 H2 H 0.466968240 0.706536050 -0.104011910 H3 H -0.188786690 0.786705130 -0.090088730 H4 H 0.605606070 0.580472950 0.084286980 H5 H -0.027264380 0.786368750 0.033342150 H6 H 0.773158630 0.836437510 0.078831320 H7 H -0.050151280 0.660650120 0.098208540 H8 H 0.117424650 0.916605560 0.092769110 H9 H 0.581088060 0.463038620 0.145163180 H10 H -0.043653800 0.539420240 0.158420960 H11 H 0.280938300 1.035244810 0.147869690 H12 H 0.905667560 0.958864590 0.134594900 H13 H 0.312475310 0.707182180 -0.219619240 H14 H -0.312257880 0.783573380 -0.206355380 #END data_TH5_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 30.32 _cell_length_b 10.3568 _cell_length_c 21.4228 _cell_angle_alpha 90.0 _cell_angle_beta 109.2055 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.104816940 0.890514360 0.797660710 C2 C 0.047050370 0.521396070 0.719955920 C3 C 0.076681030 0.993313920 0.888853230 C4 C 0.072881160 0.982563180 0.952087760 C5 C 0.099160830 0.655612410 0.803770140 C6 C 0.090301020 0.872986530 0.990751170 C7 C 0.029631550 0.630970390 0.681291370 C8 C 0.111537630 0.774044590 0.966219720 C9 C 0.157233750 0.871417500 0.812155780 C10 C 0.047179600 0.753543950 0.704183200 C11 C 0.137055930 0.687717840 0.869215030 C12 C 0.115141090 0.785434840 0.903756400 C13 C 0.234162120 0.918135260 0.808904940 C14 C 0.097690590 0.895210760 0.865023660 C15 C 0.186660920 0.949374420 0.791211420 C16 C 0.081709800 0.765385340 0.765036550 C17 C 0.082036900 0.534275170 0.781553740 C18 C 0.221518190 0.730101820 0.868571500 C19 C 0.174685100 0.761640050 0.850887080 C20 C 0.251581670 0.808554340 0.847564260 C21 C 0.331692750 0.851589070 0.846029250 C22 C 0.312610060 0.971627670 0.803677610 C23 C -0.024891070 0.497747480 0.593080700 C24 C -0.005812250 0.377712540 0.635439440 C25 C 0.065530570 0.957881770 1.082296520 C26 C 0.046444430 1.077914070 1.039940030 N1 N 0.052021870 1.078611730 0.978463490 N2 N 0.085765650 0.866346370 1.053359520 N3 N 0.265322390 0.993417880 0.789110400 N4 N 0.299066250 0.781140180 0.863997220 N5 N -0.005165150 0.613641300 0.620340650 N6 N 0.028580240 0.401380200 0.695236260 O1 O 0.337397180 1.041556450 0.784637840 O2 O 0.372379110 0.821525770 0.862282650 O3 O -0.055004220 0.490579000 0.539770750 O4 O -0.020034280 0.270541680 0.617423550 O5 O 0.062897990 0.945077250 1.136971830 O6 O 0.027906190 1.165106980 1.059323860 H1 H 0.091271530 0.975716090 0.767595630 H2 H 0.063083310 1.078542180 0.859325090 H3 H 0.124907190 0.689622490 0.996549750 H4 H 0.033454310 0.837748480 0.673867480 H5 H 0.150599270 0.602509990 0.899276140 H6 H 0.173530340 1.034417670 0.761269690 H7 H 0.095282430 0.448832520 0.811097020 H8 H 0.235356670 0.645488430 0.898482090 H9 H -0.018087080 0.691879610 0.591863910 H10 H 0.040813550 0.321365080 0.722604400 H11 H 0.312155830 0.702321950 0.891895360 H12 H 0.253252210 1.072854750 0.761167240 H13 H 0.039271520 1.158311060 0.951116350 H14 H 0.098178840 0.787795940 1.081856140 #END data_TH5_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 12.9617 _cell_length_b 19.1308 _cell_length_c 21.2271 _cell_angle_alpha 90.0 _cell_angle_beta 102.3147 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.253417050 0.510226540 0.216085570 C2 C 0.383045690 0.317720990 0.304060380 C3 C 0.385062190 0.601924830 0.188101410 C4 C 0.463105550 0.617584700 0.153648650 C5 C 0.329241170 0.393607060 0.212593470 C6 C 0.494160160 0.566977110 0.113673820 C7 C 0.351988180 0.368326650 0.344034940 C8 C 0.447206340 0.500656230 0.108111530 C9 C 0.162530790 0.485595260 0.162378140 C10 C 0.309301160 0.431945230 0.317941850 C11 C 0.310890430 0.416565470 0.142104090 C12 C 0.370244460 0.485638480 0.142287580 C13 C -0.015230360 0.480156200 0.099586620 C14 C 0.339132220 0.536338030 0.182333640 C15 C 0.058875570 0.508206600 0.151237580 C16 C 0.298129830 0.444305010 0.252640400 C17 C 0.371447980 0.330677920 0.237948970 C18 C 0.121012230 0.406934080 0.071250840 C19 C 0.193640120 0.434894160 0.122332190 C20 C 0.015821620 0.429545240 0.059614410 C21 C -0.165951760 0.421576160 -0.006984000 C22 C -0.199968670 0.477016460 0.036805270 C23 C 0.405973740 0.292466530 0.440186210 C24 C 0.440005560 0.237031770 0.396396110 C25 C 0.623425290 0.648349170 0.082250280 C26 C 0.589412020 0.703785980 0.126045250 N1 N 0.511931640 0.682857310 0.157737920 N2 N 0.572090370 0.584823500 0.080302110 N3 N -0.120677560 0.501113870 0.086231970 N4 N -0.060525800 0.403070800 0.008801310 N5 N 0.364959610 0.353216980 0.409511780 N6 N 0.425113440 0.255184620 0.332074940 O1 O -0.289809880 0.497814790 0.028335190 O2 O -0.227448760 0.396196000 -0.051941870 O3 O 0.414688550 0.283234150 0.497340330 O4 O 0.477085170 0.181618870 0.417068640 O5 O 0.690378820 0.659846410 0.051833490 O6 O 0.628035500 0.761467380 0.132120840 H1 H 0.229269170 0.549576170 0.247169900 H2 H 0.361590710 0.641475340 0.218912670 H3 H 0.471818560 0.461854740 0.077035820 H4 H 0.285510560 0.470770880 0.349308310 H5 H 0.335039960 0.377212220 0.111023760 H6 H 0.034019420 0.547360240 0.181891600 H7 H 0.395733700 0.291152140 0.207425030 H8 H 0.144231330 0.367729990 0.040019730 H9 H 0.342883570 0.389257480 0.438983320 H10 H 0.447900190 0.218139350 0.303812660 H11 H -0.039279660 0.366489640 -0.020481930 H12 H -0.144281240 0.537622120 0.114684290 H13 H 0.490339200 0.719937950 0.186422700 H14 H 0.595341050 0.548816840 0.051246740 #END data_TH5_00953 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 43.4458 _cell_length_b 11.4823 _cell_length_c 14.1122 _cell_angle_alpha 90.0 _cell_angle_beta 70.2886 _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 0.168892580 0.780857270 0.348409420 C2 C 0.138460660 1.112809670 0.491096200 C3 C 0.213950840 0.668327040 0.394244790 C4 C 0.223654040 0.615799410 0.469266340 C5 C 0.138648070 0.903320110 0.491236100 C6 C 0.202529030 0.615685430 0.569423510 C7 C 0.159584530 1.112924830 0.390938870 C8 C 0.171679250 0.668101970 0.594664260 C9 C 0.136505500 0.719123730 0.362052900 C10 C 0.170262840 1.007350880 0.340831460 C11 C 0.129796070 0.780647930 0.533772000 C12 C 0.162298260 0.719752120 0.520152120 C13 C 0.096473310 0.613766700 0.312820840 C14 C 0.183461200 0.719864200 0.419813570 C15 C 0.127223190 0.666946880 0.287561680 C16 C 0.159810740 0.903435150 0.390898500 C17 C 0.127991490 1.007120730 0.541254780 C18 C 0.084949810 0.666729060 0.487975950 C19 C 0.115341640 0.719012950 0.462390570 C20 C 0.075347300 0.613659330 0.412976160 C21 C 0.033096480 0.505044440 0.366918970 C22 C 0.056238650 0.505165740 0.257202530 C23 C 0.160374200 1.328869060 0.386099910 C24 C 0.137235910 1.328743090 0.495822840 C25 C 0.242974260 0.508443160 0.625090470 C26 C 0.266116890 0.508576310 0.515373250 N1 N 0.254112950 0.562659370 0.447574900 N2 N 0.213191380 0.562440030 0.641593220 N3 N 0.085915220 0.559951710 0.240673860 N4 N 0.044990470 0.559747780 0.434689370 N5 N 0.169377040 1.220085120 0.343983670 N6 N 0.128455040 1.219862230 0.537998690 O1 O 0.048848010 0.460373190 0.190507340 O2 O 0.006428400 0.460133060 0.391632070 O3 O 0.169919250 1.418085190 0.340365330 O4 O 0.127507050 1.417853780 0.541505370 O5 O 0.250454120 0.464137200 0.691811520 O6 O 0.292879100 0.464391750 0.490686400 H1 H 0.185318410 0.780948650 0.270529590 H2 H 0.230488480 0.667933010 0.316939280 H3 H 0.155511830 0.667536320 0.672424250 H4 H 0.186615050 1.008405220 0.263299240 H5 H 0.113370030 0.780565920 0.611651580 H6 H 0.143392850 0.666544990 0.209803320 H7 H 0.111637080 1.007997150 0.618786260 H8 H 0.068411590 0.666162660 0.565280010 H9 H 0.184628780 1.221554360 0.271654610 H10 H 0.113200200 1.221164000 0.610326630 H11 H 0.029470030 0.558966790 0.506688740 H12 H 0.100904850 0.559338700 0.168020260 H13 H 0.269636480 0.562067490 0.375577980 H14 H 0.198203680 0.561670800 0.714247940 #END data_TH5_00954 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.5737 _cell_length_b 13.5113 _cell_length_c 20.2404 _cell_angle_alpha 58.5995 _cell_angle_beta 37.9747 _cell_angle_gamma 61.1609 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.699106410 0.581317620 0.346532370 C2 C 0.832124470 0.928371180 0.203620150 C3 C 0.461960150 0.556638180 0.366847220 C4 C 0.419329850 0.568938040 0.314351130 C5 C 0.862447050 0.749444730 0.189628310 C6 C 0.546275380 0.613361350 0.198637670 C7 C 0.705185270 0.883947700 0.319332140 C8 C 0.715980660 0.645534540 0.135299930 C9 C 0.893931120 0.506968030 0.282995420 C10 C 0.656874040 0.771472110 0.370249100 C11 C 0.934047120 0.663533860 0.132379440 C12 C 0.756937820 0.633112510 0.187783130 C13 C 1.134836000 0.347795000 0.258254830 C14 C 0.629764560 0.588606650 0.303705510 C15 C 0.949880470 0.405841020 0.328593420 C16 C 0.735274860 0.704941760 0.305549720 C17 C 0.910894290 0.860366820 0.138698530 C18 C 1.203909840 0.494738580 0.097048330 C19 C 1.021109460 0.551473570 0.167072480 C20 C 1.261786190 0.392221820 0.142541900 C21 C 1.516036240 0.230224110 0.111624560 C22 C 1.376969790 0.181558780 0.238383190 C23 C 0.668020730 1.066293370 0.339167810 C24 C 0.807066090 1.114962530 0.212409140 C25 C 0.335278030 0.595199470 0.204199490 C26 C 0.196207130 0.546544190 0.330960240 N1 N 0.252190790 0.538058380 0.374068340 N2 N 0.498098950 0.624114200 0.149916150 N3 N 1.198457430 0.245577770 0.299879450 N4 N 1.444381200 0.331641980 0.075725970 N5 N 0.630260500 0.954633550 0.380650970 N6 N 0.876171300 1.040683830 0.156500700 O1 O 1.421527830 0.093521760 0.280698730 O2 O 1.676440140 0.182719440 0.048336750 O3 O 0.597273980 1.122182230 0.397879180 O4 O 0.852143760 1.211404130 0.165515800 O5 O 0.303560160 0.607124150 0.155975470 O6 O 0.048615030 0.517943570 0.388346690 H1 H 0.600398890 0.546777000 0.436507890 H2 H 0.362724680 0.522155610 0.456470710 H3 H 0.813277890 0.679834300 0.045775300 H4 H 0.558464490 0.737909440 0.459887640 H5 H 1.032754440 0.698082110 0.042404450 H6 H 0.852715500 0.370716810 0.418054630 H7 H 1.009027080 0.895578490 0.049187780 H8 H 1.303292410 0.528398140 0.007360350 H9 H 0.538399890 0.923735830 0.464302170 H10 H 0.967634350 1.073948210 0.073033040 H11 H 1.537649770 0.362665440 -0.007997690 H12 H 1.108382670 0.212445370 0.383276440 H13 H 0.159110480 0.505865060 0.457701750 H14 H 0.588369850 0.656066780 0.066427680 #END data_TH5_00955 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 17.6952 _cell_length_b 14.7336 _cell_length_c 19.2854 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.286597560 0.357995910 0.210112610 C2 C 0.072638630 0.234461380 0.161250280 C3 C 0.296649150 0.446860960 0.326387250 C4 C 0.291349060 0.444924680 0.398867040 C5 C 0.190830670 0.239484670 0.222746380 C6 C 0.272722750 0.363915630 0.432943500 C7 C 0.091265260 0.315467870 0.127171960 C8 C 0.259374840 0.284759110 0.394575810 C9 C 0.343202610 0.281766860 0.196202270 C10 C 0.160192630 0.358586480 0.141108580 C11 C 0.252124750 0.208070800 0.273177890 C12 C 0.264722570 0.287271950 0.323057970 C13 C 0.453384250 0.210203720 0.147747030 C14 C 0.283384050 0.368427020 0.288920010 C15 C 0.407141220 0.286798560 0.155141170 C16 C 0.209490350 0.320638770 0.188607810 C17 C 0.122919610 0.196483950 0.209301210 C18 C 0.369866140 0.124694200 0.223322240 C19 C 0.324541490 0.200609950 0.230338170 C20 C 0.434755720 0.129192860 0.181819190 C21 C 0.547459650 0.051640010 0.133474550 C22 C 0.567864910 0.140383000 0.096147950 C23 C -0.029686290 0.314070560 0.062176210 C24 C -0.050094460 0.225334290 0.099512900 C25 C 0.280038830 0.438983210 0.547868050 C26 C 0.300437300 0.527727230 0.510538100 N1 N 0.304149390 0.522033380 0.439095850 N2 N 0.268066460 0.365108690 0.505106840 N3 N 0.518453610 0.211613190 0.106992670 N4 N 0.482365580 0.054681940 0.172993540 N5 N 0.039555780 0.350819310 0.079778870 N6 N 0.003476370 0.193894860 0.145788410 O1 O 0.623268190 0.146921050 0.059962950 O2 O 0.585870150 -0.015749230 0.128396530 O3 O -0.071490340 0.348855290 0.020450840 O4 O -0.108904900 0.186196390 0.088900250 O5 O 0.274908400 0.434614280 0.610199670 O6 O 0.312294010 0.597296500 0.541768300 H1 H 0.301079770 0.420985490 0.183614170 H2 H 0.311106990 0.509922230 0.300514520 H3 H 0.244991380 0.222402850 0.421460980 H4 H 0.174065980 0.421272840 0.114446710 H5 H 0.237637520 0.145080620 0.299673180 H6 H 0.422069070 0.349180790 0.128542330 H7 H 0.107957140 0.133750050 0.235396070 H8 H 0.355952120 0.061653430 0.249473860 H9 H 0.052226120 0.409281140 0.054760640 H10 H -0.010757120 0.135364970 0.169992910 H11 H 0.469645860 -0.004291440 0.197279490 H12 H 0.532633130 0.269638050 0.082062480 H13 H 0.317641610 0.581043330 0.415216120 H14 H 0.254666150 0.307118460 0.530443770 #END data_TH5_00956 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 56.6203 _cell_length_b 22.2778 _cell_length_c 10.8126 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.694896520 0.585239090 0.356105500 C2 C 0.762006500 0.601232030 0.540368910 C3 C 0.675786930 0.479092520 0.346092400 C4 C 0.666900450 0.429514260 0.410856890 C5 C 0.719713430 0.591021950 0.540817550 C6 C 0.666942530 0.429387900 0.540502470 C7 C 0.761964590 0.601360610 0.410724640 C8 C 0.675871760 0.478838730 0.605518860 C9 C 0.680504030 0.636696920 0.411474990 C10 C 0.740618080 0.596275020 0.345998960 C11 C 0.694974690 0.585005510 0.596042910 C12 C 0.684609520 0.527583760 0.540869350 C13 C 0.655890520 0.724704370 0.412172920 C14 C 0.684566920 0.527710840 0.410989420 C15 C 0.668280200 0.680389800 0.346990750 C16 C 0.719671430 0.591149280 0.410938910 C17 C 0.740701950 0.596019070 0.605429120 C18 C 0.668366310 0.680141690 0.606414160 C19 C 0.680546810 0.636571970 0.541355190 C20 C 0.655933830 0.724580900 0.541817860 C21 C 0.630562930 0.815285660 0.548604870 C22 C 0.630516190 0.815422160 0.406584380 C23 C 0.805557240 0.611904500 0.404194540 C24 C 0.805603390 0.611758080 0.546216760 C25 C 0.648740820 0.328155400 0.546433020 C26 C 0.648696490 0.328291910 0.404411130 N1 N 0.657850850 0.379366200 0.349981450 N2 N 0.657932680 0.379120600 0.601122260 N3 N 0.643286190 0.769757160 0.351721570 N4 N 0.643370870 0.769519240 0.602863520 N5 N 0.783568310 0.606640500 0.349808420 N6 N 0.783649340 0.606396780 0.600946390 O1 O 0.620020470 0.852937090 0.347673010 O2 O 0.620102760 0.852680370 0.608011460 O3 O 0.823538500 0.616324190 0.344892190 O4 O 0.823623260 0.616048270 0.605236930 O5 O 0.641248910 0.286293590 0.605488600 O6 O 0.641169870 0.286541250 0.345142860 H1 H 0.694864340 0.585338340 0.255296780 H2 H 0.675672350 0.478739190 0.245731930 H3 H 0.675823370 0.478287910 0.705877050 H4 H 0.740780570 0.596419510 0.245638090 H5 H 0.695008760 0.584907190 0.696851600 H6 H 0.668133370 0.680890550 0.246633890 H7 H 0.740929230 0.595969320 0.705787020 H8 H 0.668286860 0.680451690 0.706776350 H9 H 0.783817780 0.606803670 0.256185380 H10 H 0.783959270 0.606369490 0.694565040 H11 H 0.643238020 0.770011810 0.696488410 H12 H 0.643093250 0.770432240 0.258104470 H13 H 0.657706690 0.378802700 0.256358690 H14 H 0.657846600 0.378376810 0.694741640 #END data_TH5_00957 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 55.8773 _cell_length_b 7.4932 _cell_length_c 10.9436 _cell_angle_alpha 78.4666 _cell_angle_beta 77.0288 _cell_angle_gamma 20.9821 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.326258760 0.655546580 0.123364730 C2 C 0.431328240 0.362169710 0.228275940 C3 C 0.233510730 1.123642890 0.287201610 C4 C 0.172476710 1.554307280 0.361816720 C5 C 0.335168230 0.904122660 0.159070040 C6 C 0.139274240 1.950854570 0.358430600 C7 C 0.464531850 -0.034381100 0.231658110 C8 C 0.167072050 1.917145850 0.280428970 C9 C 0.307471970 0.871267240 -0.007169120 C10 C 0.432679030 0.040221030 0.198460130 C11 C 0.264811190 1.389439250 0.117098080 C12 C 0.227331150 1.490732660 0.207097110 C13 C 0.299437080 0.952531040 -0.227720320 C14 C 0.260592920 1.093472720 0.210487470 C15 C 0.320090450 0.713265020 -0.114815470 C16 C 0.368431080 0.506858860 0.162461150 C17 C 0.366236260 0.833752290 0.191689540 C18 C 0.253658210 1.506728910 -0.121596240 C19 C 0.274211620 1.268520390 -0.010563180 C20 C 0.266238940 1.349053980 -0.231109390 C21 C 0.256396140 1.451413610 -0.458600520 C22 C 0.292765440 1.017027920 -0.454888870 C23 C 0.565212070 -0.611605790 0.303126000 C24 C 0.528835960 -0.177182740 0.299432090 C25 C 0.046902280 2.444370010 0.514287550 C26 C 0.083277140 2.009950660 0.518004290 N1 N 0.143002570 1.603901400 0.440784780 N2 N 0.078685260 2.372064570 0.434227650 N3 N 0.310900160 0.808095190 -0.338890390 N4 N 0.246592620 1.576207710 -0.345456250 N5 N 0.529238390 -0.497092690 0.268625310 N6 N 0.464921050 0.271066700 0.262063000 O1 O 0.304507690 0.870521750 -0.547213530 O2 O 0.237828330 1.666853810 -0.554012010 O3 O 0.621285910 -1.023113130 0.334093000 O4 O 0.554600430 -0.226743800 0.327336350 O5 O -0.005728020 2.821242250 0.577188180 O6 O 0.060955560 2.024871000 0.584011100 H1 H 0.352077680 0.347193820 0.125996860 H2 H 0.258806390 0.818799470 0.290516320 H3 H 0.140964650 2.226232890 0.278507010 H4 H 0.458824370 -0.269245190 0.201401330 H5 H 0.238996770 1.697766860 0.114468090 H6 H 0.345752660 0.406684790 -0.113207290 H7 H 0.340977150 1.138225850 0.189384860 H8 H 0.227923260 1.814048780 -0.125235150 H9 H 0.553853160 -0.787045620 0.271520070 H10 H 0.441578190 0.553853980 0.260081960 H11 H 0.222563100 1.863102780 -0.349364460 H12 H 0.334825120 0.522264290 -0.337906720 H13 H 0.166400370 1.320563860 0.444247460 H14 H 0.054125400 2.661472030 0.432790030 #END data_TH5_00958 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.1377 _cell_length_b 16.1505 _cell_length_c 16.5039 _cell_angle_alpha 90.0 _cell_angle_beta 115.2281 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.243837180 0.325058110 0.868054690 C2 C 0.157065470 0.077022940 0.764694200 C3 C 0.065802020 0.416883270 0.864847680 C4 C -0.027550610 0.427803070 0.892480460 C5 C 0.194466360 0.179874760 0.878854300 C6 C -0.046790960 0.368240030 0.946891130 C7 C 0.176309730 0.136584130 0.710284720 C8 C 0.027298520 0.297693870 0.973723540 C9 C 0.354770990 0.312711160 0.957469760 C10 C 0.204806410 0.218286220 0.740587820 C11 C 0.208228850 0.214822830 0.968752750 C12 C 0.119223580 0.287403030 0.946143460 C13 C 0.558228490 0.334741860 1.070808060 C14 C 0.138500270 0.347074590 0.891635940 C15 C 0.465257190 0.353419310 0.986450530 C16 C 0.213742540 0.239544240 0.824345750 C17 C 0.166299510 0.099098210 0.849466840 C18 C 0.426763430 0.234226050 1.095324350 C19 C 0.335498100 0.253038170 1.011977920 C20 C 0.538992160 0.275175030 1.125216400 C21 C 0.747803090 0.295102570 1.244591900 C22 C 0.768877140 0.360353340 1.184988520 C23 C 0.138684820 0.033349280 0.590071710 C24 C 0.117592120 -0.031896910 0.649672560 C25 C -0.218876760 0.448653510 0.950285710 C26 C -0.197805750 0.513899280 0.890674950 N1 N -0.103431080 0.497009180 0.867383860 N2 N -0.140704230 0.381627130 0.972783280 N3 N 0.671271280 0.373944440 1.103234340 N4 N 0.634008910 0.258552130 1.208629980 N5 N 0.166195070 0.111879650 0.626448260 N6 N 0.128927020 -0.003499970 0.731849630 O1 O 0.864259400 0.396933530 1.208379660 O2 O 0.825620440 0.277332570 1.317645220 O3 O 0.131571130 0.016725240 0.516683700 O4 O 0.092890800 -0.102876690 0.625935410 O5 O -0.298353870 0.455840320 0.975426070 O6 O -0.259735810 0.575440620 0.866143770 H1 H 0.258799170 0.371371020 0.825745520 H2 H 0.079934390 0.463364480 0.822734130 H3 H 0.011637790 0.251957200 1.015845270 H4 H 0.219527080 0.263919860 0.697941730 H5 H 0.193266120 0.168505170 1.011057100 H6 H 0.481084990 0.399632280 0.944854000 H7 H 0.151235230 0.052515900 0.891061660 H8 H 0.412809450 0.188215440 1.137963220 H9 H 0.179849930 0.154209210 0.586403830 H10 H 0.114778850 -0.047190970 0.770385160 H11 H 0.621464620 0.215686210 1.248673000 H12 H 0.686514150 0.417101510 1.064692220 H13 H -0.090649510 0.540550760 0.828086260 H14 H -0.155702880 0.339149440 1.012077530 #END data_TH5_00959 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 28.297 _cell_length_b 14.2117 _cell_length_c 14.0979 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.916936360 0.263763440 0.691919500 C2 C 0.977213560 0.128460560 0.446940970 C3 C 0.910993110 0.446508310 0.689635500 C4 C 0.892975500 0.527098070 0.645237960 C5 C 0.913564810 0.206016670 0.528663160 C6 C 0.864497200 0.518429800 0.564346970 C7 C 1.005691370 0.137125300 0.527831820 C8 C 0.854007970 0.429163130 0.527767360 C9 C 0.871982730 0.206876560 0.709994460 C10 C 0.987865410 0.180575160 0.609564350 C11 C 0.864231500 0.247720030 0.542212560 C12 C 0.871938270 0.349992860 0.572023770 C13 C 0.815816080 0.115953660 0.799450660 C14 C 0.900467260 0.358676740 0.653062110 C15 C 0.858377910 0.166137100 0.794793810 C16 C 0.942094380 0.214699230 0.609699600 C17 C 0.930878420 0.163234250 0.447694890 C18 C 0.801394280 0.148782000 0.632927510 C19 C 0.843453550 0.198189310 0.628956520 C20 C 0.787339240 0.107279380 0.718558820 C21 C 0.728109360 0.013162950 0.806983750 C22 C 0.759305340 0.022662370 0.895596410 C23 C 1.072628950 0.057568320 0.447386670 C24 C 1.041433690 0.048084030 0.358769700 C25 C 0.855453850 0.691630610 0.552479600 C26 C 0.886653880 0.701126540 0.641088210 N1 N 0.902506690 0.617272300 0.679171900 N2 N 0.847341080 0.600481390 0.522474200 N3 N 0.800456750 0.073536810 0.883127560 N4 N 0.745293770 0.056730480 0.726426750 N5 N 1.051563940 0.101529550 0.523914460 N6 N 0.996397360 0.084737290 0.367221010 O1 O 0.748404900 -0.012076010 0.970614030 O2 O 0.691215460 -0.029475020 0.808181740 O3 O 1.112699850 0.028487830 0.449494100 O4 O 1.055516750 0.011112520 0.287044230 O5 O 0.839295060 0.759363920 0.512246210 O6 O 0.896493000 0.776771710 0.674672290 H1 H 0.939080900 0.270501420 0.754817420 H2 H 0.933002690 0.453993540 0.752219750 H3 H 0.831929160 0.423229160 0.465112340 H4 H 1.010204140 0.186928200 0.671805060 H5 H 0.842089690 0.240977930 0.479311250 H6 H 0.880163680 0.172433380 0.857825190 H7 H 0.909125890 0.156165460 0.384700590 H8 H 0.779092060 0.141647510 0.570719930 H9 H 1.072549060 0.107269610 0.581788920 H10 H 0.976253600 0.077970090 0.308265030 H11 H 0.724356370 0.049867650 0.668606720 H12 H 0.820650480 0.079192230 0.942133790 H13 H 0.923028190 0.624649020 0.737525890 H14 H 0.826727870 0.595339620 0.464006910 #END data_TH5_00960 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.3163 _cell_length_b 11.6097 _cell_length_c 22.62 _cell_angle_alpha 90.0 _cell_angle_beta 36.4194 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.268790740 0.656398290 0.764563570 C2 C 0.440286690 0.526629290 0.629845360 C3 C 0.182663440 0.744627580 0.942166370 C4 C 0.167119960 0.828824730 1.003675270 C5 C 0.373483600 0.680841710 0.678995430 C6 C 0.213094810 0.909223480 0.963852790 C7 C 0.394313680 0.446230250 0.669663980 C8 C 0.274661580 0.905506880 0.862480750 C9 C 0.293946630 0.729701720 0.681893860 C10 C 0.337596000 0.483709530 0.714398830 C11 C 0.353877830 0.805192480 0.690862700 C12 C 0.289599490 0.822117920 0.802305290 C13 C 0.303636030 0.796685240 0.569490110 C14 C 0.243541150 0.741575320 0.842199370 C15 C 0.275759150 0.722707070 0.646083730 C16 C 0.327426700 0.600297740 0.718888270 C17 C 0.429592950 0.644595070 0.634716050 C18 C 0.367761000 0.883578520 0.566389500 C19 C 0.340006440 0.810243280 0.641996360 C20 C 0.349613960 0.877078410 0.529662480 C21 C 0.361747830 0.949894150 0.411945040 C22 C 0.311382650 0.861824020 0.455572060 C23 C 0.461027930 0.283505870 0.620844580 C24 C 0.511387740 0.371581630 0.577232390 C25 C 0.136478640 1.002899200 1.128441300 C26 C 0.086116470 0.914819570 1.172066810 N1 N 0.106486880 0.835715040 1.104912590 N2 N 0.195546370 0.991457170 1.027772060 N3 N 0.287024480 0.793224270 0.530702920 N4 N 0.376092490 0.948954960 0.453548270 N5 N 0.406948000 0.329750620 0.663174720 N6 N 0.496006290 0.485493360 0.586032920 O1 O 0.294509200 0.853617780 0.425918620 O2 O 0.386825570 1.015073290 0.345958200 O3 O 0.468506590 0.181209670 0.618057820 O4 O 0.560818900 0.342664930 0.538122260 O5 O 0.124921290 1.076665540 1.179019750 O6 O 0.032602420 0.915196070 1.258993390 H1 H 0.233043280 0.593880410 0.795526470 H2 H 0.146721530 0.682794050 0.973735890 H3 H 0.309899000 0.968144190 0.832398600 H4 H 0.302314690 0.420761630 0.744999400 H5 H 0.389628490 0.867703430 0.659896900 H6 H 0.240211590 0.660781880 0.676397400 H7 H 0.465490650 0.706122310 0.603661180 H8 H 0.403398120 0.946118460 0.535040310 H9 H 0.374192770 0.270671370 0.691599690 H10 H 0.529646080 0.542533640 0.556956110 H11 H 0.409356410 1.007457050 0.424045770 H12 H 0.253889730 0.735607180 0.558713910 H13 H 0.072783030 0.778223550 1.134743320 H14 H 0.228239480 1.050091500 1.000087570 #END data_TH5_00961 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 40.1556 _cell_length_b 12.2175 _cell_length_c 24.709 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.360387420 0.329218570 0.279402620 C2 C 0.293807950 0.175767490 0.165850750 C3 C 0.424030420 0.305825810 0.263143880 C4 C 0.451270850 0.322291790 0.228649170 C5 C 0.331705470 0.318582960 0.192257810 C6 C 0.446712180 0.373438480 0.178407940 C7 C 0.298365440 0.124622570 0.216092070 C8 C 0.414908250 0.408169490 0.162608230 C9 C 0.346359180 0.445088390 0.284411420 C10 C 0.319758690 0.171009590 0.254577730 C11 C 0.351950220 0.423875800 0.186420140 C12 C 0.388159560 0.391592040 0.196899500 C13 C 0.325688480 0.605983770 0.329353530 C14 C 0.392726590 0.340354880 0.247232020 C15 C 0.338391780 0.499278250 0.331815430 C16 C 0.336271880 0.267344400 0.242589490 C17 C 0.310638120 0.273356370 0.154040640 C18 C 0.329266120 0.601620880 0.231281850 C19 C 0.341791020 0.496326720 0.234079320 C20 C 0.321127540 0.657128170 0.279112600 C21 C 0.299611200 0.825371290 0.323086140 C22 C 0.304606400 0.769343300 0.378122840 C23 C 0.259508780 -0.024970410 0.191228060 C24 C 0.254518510 0.031052190 0.136187960 C25 C 0.506843340 0.357183250 0.156894880 C26 C 0.511836690 0.301146100 0.211930430 N1 N 0.483340070 0.289056530 0.242710470 N2 N 0.474509420 0.388132680 0.145385990 N3 N 0.317259620 0.664255150 0.375895630 N4 N 0.308423210 0.763327850 0.278571130 N5 N 0.281123020 0.027663370 0.226108790 N6 N 0.272292250 0.126742770 0.128786570 O1 O 0.297891070 0.814466540 0.420196210 O2 O 0.288739990 0.917178440 0.319308490 O3 O 0.245450120 -0.109060840 0.202901430 O4 O 0.236305600 -0.006371110 0.102003460 O5 O 0.529680490 0.372778590 0.126069320 O6 O 0.538833400 0.270044670 0.226954690 H1 H 0.363931240 0.289447320 0.318468720 H2 H 0.427828970 0.266152700 0.301951310 H3 H 0.411649030 0.447676950 0.123630330 H4 H 0.323112970 0.130757840 0.293347600 H5 H 0.348404510 0.463641120 0.147353020 H6 H 0.341827290 0.460427310 0.370914570 H7 H 0.306934240 0.312292940 0.115027160 H8 H 0.325639840 0.641951930 0.192596820 H9 H 0.284162190 -0.010212240 0.262215790 H10 H 0.268751370 0.162730680 0.092329970 H11 H 0.304994120 0.801329320 0.242588800 H12 H 0.320413910 0.628385020 0.412474240 H13 H 0.487019250 0.251986850 0.278864780 H14 H 0.471605800 0.424943580 0.108981420 #END data_TH5_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,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 24.071 _cell_length_b 12.1878 _cell_length_c 12.2289 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.926220570 0.253244390 0.062223940 C2 C 0.772871880 0.281090660 0.241273700 C3 C 0.932110320 0.102409810 -0.087995910 C4 C 0.910873510 0.059836450 -0.185881920 C5 C 0.829305950 0.310203480 0.081556630 C6 C 0.866103190 0.111717130 -0.237851800 C7 C 0.817642030 0.229213820 0.293245420 C8 C 0.842521840 0.206223140 -0.191988360 C9 C 0.938908690 0.371852130 0.030163670 C10 C 0.868527370 0.217900320 0.238747420 C11 C 0.843362970 0.349261040 -0.033956300 C12 C 0.863736370 0.247688930 -0.095354620 C13 C 0.993003890 0.536910210 0.013053470 C14 C 0.908588350 0.195715730 -0.043291990 C15 C 0.988115010 0.427737040 0.047666960 C16 C 0.874156720 0.258230540 0.133621070 C17 C 0.778938460 0.321712770 0.134748340 C18 C 0.898527090 0.531556750 -0.056315120 C19 C 0.894056830 0.423828600 -0.021896690 C20 C 0.948232720 0.588793880 -0.038909360 C21 C 1.001898830 0.761353540 -0.058989320 C22 C 1.050943030 0.704518420 -0.002062740 C23 C 0.761569690 0.196798530 0.460321050 C24 C 0.712523440 0.253619340 0.403383600 C25 C 0.866352640 -0.025935450 -0.387245310 C26 C 0.915393980 -0.082773680 -0.330309500 N1 N 0.933036500 -0.033974530 -0.234401530 N2 N 0.846309750 0.066523670 -0.335073620 N3 N 1.041660110 0.596962950 0.028677930 N4 N 0.954930740 0.697470610 -0.071978160 N5 N 0.809745720 0.190044820 0.399232270 N6 N 0.723021490 0.290545670 0.298560010 O1 O 1.094413980 0.751076560 0.014387000 O2 O 1.004514040 0.855254660 -0.089982800 O3 O 0.757967300 0.160779020 0.552007390 O4 O 0.668057380 0.264926800 0.447628360 O5 O 0.846898680 -0.060137360 -0.471609070 O6 O 0.936794530 -0.164336140 -0.367232020 H1 H 0.961032220 0.212904470 0.102636910 H2 H 0.966779120 0.061625100 -0.048423680 H3 H 0.807874870 0.245756640 -0.232874170 H4 H 0.902923760 0.177604490 0.279713670 H5 H 0.808548940 0.389600430 -0.074361820 H6 H 1.023022060 0.388333000 0.087813410 H7 H 0.744021730 0.361741790 0.095254100 H8 H 0.864118100 0.572480400 -0.096617100 H9 H 0.841702970 0.152394820 0.437821280 H10 H 0.690317440 0.327812550 0.262083590 H11 H 0.922959790 0.736029850 -0.109620240 H12 H 1.074348210 0.560592230 0.066096360 H13 H 0.965376460 -0.072349760 -0.197808570 H14 H 0.813993870 0.103084040 -0.373546530 #END data_TH5_00963 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 21.6262 _cell_length_b 20.2171 _cell_length_c 12.5522 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.789244860 0.980403250 0.515487360 C2 C 0.682917290 1.155683620 0.581653200 C3 C 0.902914710 0.977259330 0.583428810 C4 C 0.943394670 0.979984970 0.670483150 C5 C 0.728928110 1.052151190 0.632962160 C6 C 0.919988210 0.987791300 0.773864960 C7 C 0.706321390 1.147876820 0.478271100 C8 C 0.856077640 0.992882160 0.790300110 C9 C 0.745651140 0.924492190 0.548348290 C10 C 0.741248570 1.091762020 0.452349130 C11 C 0.745925550 0.994851220 0.706817440 C12 C 0.816453790 0.990146530 0.703932050 C13 C 0.688118430 0.823330750 0.529605760 C14 C 0.839902500 0.982324760 0.600363590 C15 C 0.728834430 0.870436180 0.487360520 C16 C 0.752375860 1.044330900 0.529393970 C17 C 0.694413600 1.107383580 0.659225510 C18 C 0.681991700 0.886059610 0.694225050 C19 C 0.722200310 0.932313550 0.651915670 C20 C 0.664708410 0.831138940 0.632984200 C21 C 0.604315970 0.727227050 0.618508020 C22 C 0.629958920 0.718674770 0.505259930 C23 C 0.659977790 1.254224080 0.420537540 C24 C 0.634343950 1.262779270 0.533792800 C25 C 1.025571490 0.985764900 0.850977690 C26 C 1.051212580 0.977218680 0.737725870 N1 N 1.007285430 0.975134670 0.657842550 N2 N 0.961944430 0.990257730 0.858107010 N3 N 0.669684320 0.767948250 0.471535230 N4 N 0.624333740 0.783075340 0.671793480 N5 N 0.693753200 1.197156010 0.403644980 N6 N 0.648411720 1.212276080 0.603907030 O1 O 0.616162340 0.672052270 0.450069630 O2 O 0.569164920 0.687723680 0.657672280 O3 O 0.651052300 1.294722240 0.351554660 O4 O 0.604068780 1.310408690 0.559169660 O5 O 1.058949330 0.988353300 0.927955330 O6 O 1.105953350 0.972693720 0.720348080 H1 H 0.807443690 0.974334170 0.435099530 H2 H 0.921510100 0.971203480 0.503723070 H3 H 0.838435630 0.998915630 0.870650980 H4 H 0.759155710 1.086196830 0.372084730 H5 H 0.727724240 1.000924670 0.787202750 H6 H 0.746691600 0.863926050 0.407247450 H7 H 0.676081630 1.113902710 0.739017650 H8 H 0.663604310 0.891638950 0.774164100 H9 H 0.710347180 1.192202070 0.328648800 H10 H 0.631208120 1.218599160 0.678225340 H11 H 0.607049650 0.788041510 0.746323640 H12 H 0.686204660 0.761641810 0.396754380 H13 H 1.024874650 0.969492080 0.583649960 H14 H 0.945728960 0.995881720 0.933226500 #END data_TH5_00964 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.276 _cell_length_b 15.5304 _cell_length_c 21.6638 _cell_angle_alpha 90.0 _cell_angle_beta 29.0292 _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 0.357121810 0.513118560 0.577919330 C2 C 0.365367480 0.236517030 0.554721050 C3 C 0.290338040 0.595470950 0.582648200 C4 C 0.222501200 0.609460910 0.644449230 C5 C 0.298505100 0.369975160 0.669513440 C6 C 0.153989880 0.563886590 0.755745660 C7 C 0.433879260 0.282089990 0.443426130 C8 C 0.153244460 0.504272920 0.805355060 C9 C 0.327892840 0.529178620 0.685207370 C10 C 0.434488850 0.372216250 0.445548600 C11 C 0.230327250 0.428772320 0.783896880 C12 C 0.220456640 0.490857530 0.743753960 C13 C 0.327586870 0.589605780 0.787880000 C14 C 0.289091360 0.536515500 0.632257780 C15 C 0.361999830 0.581927140 0.680454490 C16 C 0.367140100 0.415630810 0.558016800 C17 C 0.297391010 0.281020280 0.668260490 C18 C 0.224912080 0.490725170 0.903157310 C19 C 0.259259140 0.483519550 0.796704060 C20 C 0.259078930 0.544027300 0.899173500 C21 C 0.255552170 0.604187980 1.010218020 C22 C 0.330601270 0.654114830 0.888299230 C23 C 0.506011410 0.146655240 0.319897370 C24 C 0.430956440 0.096731440 0.441815540 C25 C 0.082150490 0.636925350 0.773499580 C26 C 0.157203880 0.686845190 0.651572850 N1 N 0.220592190 0.668124190 0.598473160 N2 N 0.087876750 0.579839770 0.814068010 N3 N 0.359563070 0.641878040 0.788172130 N4 N 0.226854430 0.553582930 1.003762820 N5 N 0.500134610 0.235189300 0.332638190 N6 N 0.367420280 0.146908000 0.548233520 O1 O 0.361758850 0.700649030 0.881171490 O2 O 0.224178310 0.609139600 1.104668410 O3 O 0.565713160 0.110630290 0.220301430 O4 O 0.428125000 0.019114470 0.443789600 O5 O 0.022578510 0.647169270 0.829407840 O6 O 0.160163970 0.738672770 0.605892120 H1 H 0.410395450 0.548554040 0.491377320 H2 H 0.343066100 0.631088220 0.496550970 H3 H 0.099903370 0.469328610 0.891564480 H4 H 0.487831740 0.406879940 0.358864320 H5 H 0.177056760 0.393330840 0.870434000 H6 H 0.415031440 0.617488280 0.594773200 H7 H 0.244663970 0.245126130 0.753888110 H8 H 0.171878910 0.455719620 0.989782200 H9 H 0.550052430 0.267215700 0.251510550 H10 H 0.318386340 0.113115700 0.627844490 H11 H 0.177378760 0.521073310 1.084813690 H12 H 0.409036620 0.675187480 0.708480020 H13 H 0.269628660 0.701508980 0.518171980 H14 H 0.037961910 0.547411250 0.894516290 #END data_TH5_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 33.0632 _cell_length_b 12.2518 _cell_length_c 19.6286 _cell_angle_alpha 90.0 _cell_angle_beta 42.7672 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.216759070 1.069306590 0.318629230 C2 C 0.078999260 1.310007530 0.515586880 C3 C 0.272671590 1.002891920 0.357998750 C4 C 0.269223660 0.952892420 0.426345120 C5 C 0.116285610 1.126186700 0.475339150 C6 C 0.214097860 0.917340860 0.519661860 C7 C 0.134123640 1.345559130 0.422269830 C8 C 0.162362250 0.931754640 0.544730940 C9 C 0.187180500 0.984044440 0.309510880 C10 C 0.180542550 1.270682410 0.355224850 C11 C 0.114736390 1.003512000 0.491332370 C12 C 0.166165730 0.981185040 0.476834180 C13 C 0.176567200 0.864152300 0.226351110 C14 C 0.221391370 1.016798850 0.383347940 C15 C 0.209485530 0.942382970 0.221619990 C16 C 0.171510140 1.161802710 0.381854350 C17 C 0.070233140 1.199540230 0.541960020 C18 C 0.099174530 0.871251330 0.408347770 C19 C 0.131953860 0.948431090 0.402996180 C20 C 0.121439680 0.828605960 0.319666920 C21 C 0.107923070 0.703352740 0.238316470 C22 C 0.168311930 0.742295160 0.136092970 C23 C 0.098265130 1.536698950 0.459380000 C24 C 0.037879410 1.497754800 0.561610420 C25 C 0.260819940 0.849833450 0.568361710 C26 C 0.321207450 0.888786810 0.466139860 N1 N 0.319533390 0.936904860 0.404564200 N2 N 0.212747340 0.868038280 0.585332100 N3 N 0.196997870 0.819528250 0.140066080 N4 N 0.090206430 0.750672840 0.320833060 N5 N 0.140864140 1.456183710 0.399165740 N6 N 0.034079300 1.387314180 0.579929490 O1 O 0.188970930 0.707500760 0.058081030 O2 O 0.078276770 0.636101280 0.245467800 O3 O 0.107524370 1.631142630 0.433951920 O4 O -0.003167890 1.559754840 0.621358230 O5 O 0.256040510 0.806460620 0.629225270 O6 O 0.366738240 0.877877600 0.441842670 H1 H 0.259622570 1.096952600 0.246068730 H2 H 0.315565440 1.030115410 0.285957990 H3 H 0.119909520 0.903941680 0.617166490 H4 H 0.223043680 1.299050780 0.283174150 H5 H 0.071871070 0.975874030 0.563894350 H6 H 0.252111700 0.969348000 0.149000010 H7 H 0.027387660 1.172865540 0.614382070 H8 H 0.056450680 0.843184160 0.480201420 H9 H 0.180423550 1.483072040 0.332043090 H10 H -0.005974230 1.362856660 0.647585070 H11 H 0.050328270 0.724205040 0.387667760 H12 H 0.236735210 0.844409180 0.072127850 H13 H 0.359657480 0.962169390 0.337467900 H14 H 0.173256740 0.841945050 0.653005180 #END data_TH5_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 31.4303 _cell_length_b 11.2551 _cell_length_c 24.4111 _cell_angle_alpha 90.0 _cell_angle_beta 128.4085 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.402355590 1.220750070 0.481379380 C2 C 0.337317330 0.877838800 0.386914880 C3 C 0.444122120 1.347569440 0.436217280 C4 C 0.436318090 1.404916370 0.379637610 C5 C 0.332493680 1.091140930 0.386819510 C6 C 0.385370340 1.401584680 0.313327770 C7 C 0.388263710 0.881169010 0.453225130 C8 C 0.342173980 1.340899670 0.303527860 C9 C 0.357388760 1.275656730 0.480368750 C10 C 0.411356350 0.990391720 0.486397650 C11 C 0.308065650 1.214582410 0.358658690 C12 C 0.350229980 1.284537150 0.359653960 C13 C 0.317465050 1.371845230 0.526668850 C14 C 0.401269530 1.287876930 0.426083950 C15 C 0.363073240 1.325011360 0.536480830 C16 C 0.383532750 1.094477660 0.453248900 C17 C 0.309407410 0.983727240 0.353705410 C18 C 0.261124320 1.318333640 0.403795640 C19 C 0.306348300 1.272315360 0.413939650 C20 C 0.266516680 1.368506530 0.460360630 C21 C 0.222981540 1.467510220 0.504979880 C22 C 0.278792970 1.471163750 0.577618230 C23 C 0.395614860 0.661454490 0.456433620 C24 C 0.339806560 0.657806810 0.383789540 C25 C 0.419117750 1.522040210 0.262344100 C26 C 0.474930220 1.525681790 0.334982880 N1 N 0.478134850 1.466306220 0.386990810 N2 N 0.379442640 1.459850900 0.258539360 N3 N 0.320950180 1.422589040 0.581441320 N4 N 0.222255120 1.416117210 0.452992750 N5 N 0.414578230 0.773672280 0.484313660 N6 N 0.315886260 0.767220440 0.355864700 O1 O 0.285068290 1.513627690 0.627607640 O2 O 0.182761970 1.506949170 0.494451110 O3 O 0.420890790 0.572184700 0.486716130 O4 O 0.318590050 0.565499450 0.353546570 O5 O 0.410810980 1.570298070 0.212335750 O6 O 0.513124400 1.576963290 0.345491100 H1 H 0.441970820 1.223337810 0.532940450 H2 H 0.483722100 1.350690470 0.487335060 H3 H 0.302897060 1.338857860 0.251983020 H4 H 0.450817480 0.991987130 0.537728400 H5 H 0.268450450 1.211985100 0.307097860 H6 H 0.402329340 1.328038680 0.588024150 H7 H 0.269990020 0.980165810 0.302375260 H8 H 0.221500960 1.316190120 0.352679330 H9 H 0.451398980 0.774665480 0.532200310 H10 H 0.279128380 0.763405640 0.307978930 H11 H 0.185199660 1.414349170 0.405415930 H12 H 0.357476680 1.425629420 0.629633090 H13 H 0.515160600 1.469472600 0.434565410 H14 H 0.342885130 1.458218090 0.210346640 #END data_TH5_00967 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.2912 _cell_length_b 16.945 _cell_length_c 19.7032 _cell_angle_alpha 90.0 _cell_angle_beta 117.1738 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.010819640 0.219780970 0.367176890 C2 C 0.029141640 0.184275610 0.591138150 C3 C -0.103744280 0.150479020 0.253182620 C4 C -0.184464440 0.140918020 0.210260290 C5 C -0.028277650 0.244927520 0.467066430 C6 C -0.235415990 0.183435280 0.229373220 C7 C 0.080094890 0.141760570 0.572027100 C8 C -0.205700700 0.235555980 0.291429700 C9 C 0.019722910 0.309109060 0.363605990 C10 C 0.076668260 0.151041500 0.499890530 C11 C -0.083476710 0.298468180 0.402550570 C12 C -0.125954380 0.244634590 0.333489260 C13 C 0.071845390 0.430920690 0.343680260 C14 C -0.074910760 0.202041670 0.314340810 C15 C 0.071040630 0.348237160 0.344168470 C16 C 0.022766330 0.202334270 0.447919960 C17 C -0.025292650 0.236119260 0.538134300 C18 C -0.030907960 0.433316230 0.382421840 C19 C -0.031318660 0.351703700 0.382756180 C20 C 0.020898140 0.473438350 0.362798190 C21 C 0.072233210 0.600986940 0.343145600 C22 C 0.128045690 0.554410660 0.322205410 C23 C 0.141678360 0.077264840 0.699030150 C24 C 0.085855480 0.123833550 0.719963420 C25 C -0.350725570 0.122402170 0.122997810 C26 C -0.294909800 0.075821440 0.102064160 N1 N -0.216577500 0.089719190 0.148088110 N2 N -0.315277830 0.172079510 0.185112880 N3 N 0.122389700 0.473256170 0.324525850 N4 N 0.023699170 0.555619170 0.361563040 N5 N 0.133302800 0.090849040 0.626515500 N6 N 0.034604390 0.173211450 0.663538660 O1 O 0.173498350 0.586839090 0.304994180 O2 O 0.071178440 0.672217930 0.343366660 O3 O 0.189362950 0.032080300 0.743131290 O4 O 0.087025880 0.117439490 0.781500930 O5 O -0.420584930 0.115750110 0.087430880 O6 O -0.318266750 0.030355160 0.049061410 H1 H 0.050439620 0.186720820 0.352317250 H2 H -0.064806500 0.117286580 0.237906570 H3 H -0.245647130 0.268185760 0.305746410 H4 H 0.116374350 0.117848720 0.485667190 H5 H -0.123093720 0.331526070 0.417415970 H6 H 0.110719620 0.315884380 0.329277300 H7 H -0.064469440 0.268754060 0.553501610 H8 H -0.070105840 0.466790020 0.397130600 H9 H 0.170480010 0.059749030 0.613537010 H10 H -0.001813180 0.203510510 0.678158920 H11 H -0.012748380 0.587129940 0.375232910 H12 H 0.159530250 0.443359790 0.310593580 H13 H -0.180509430 0.058601720 0.133603210 H14 H -0.352798150 0.202374530 0.198225780 #END data_TH5_00968 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 22.7106 _cell_length_b 22.7106 _cell_length_c 26.3442 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.282355030 -0.196663120 0.391601260 C2 C 0.404032370 -0.190820750 0.516814800 C3 C 0.300537890 -0.275608840 0.321719000 C4 C 0.305905010 -0.335402070 0.309442430 C5 C 0.322038630 -0.233115730 0.471966450 C6 C 0.300073720 -0.378297670 0.347373320 C7 C 0.409862730 -0.147924060 0.478885460 C8 C 0.288871060 -0.361444840 0.397620560 C9 C 0.222276430 -0.195107950 0.417728790 C10 C 0.371440840 -0.147760370 0.437268050 C11 C 0.271563460 -0.276050330 0.461801080 C12 C 0.283640380 -0.302334220 0.409406450 C13 C 0.123869100 -0.161376500 0.434901100 C14 C 0.289481020 -0.259361140 0.371406800 C15 C 0.176405670 -0.156935850 0.407273730 C16 C 0.327880320 -0.190142440 0.433967860 C17 C 0.359773040 -0.233599750 0.513168780 C18 C 0.164738560 -0.242766240 0.483178220 C19 C 0.216435030 -0.238079630 0.455729670 C20 C 0.118038860 -0.204269030 0.472834300 C21 C 0.016329030 -0.171511890 0.492306120 C22 C 0.022716620 -0.124523570 0.450753150 C23 C 0.494645320 -0.102311360 0.523345050 C24 C 0.488261790 -0.149306920 0.564893400 C25 C 0.316748000 -0.458685670 0.285279590 C26 C 0.323140630 -0.411694840 0.243728510 N1 N 0.317043540 -0.354159560 0.259972440 N2 N 0.305748670 -0.437254310 0.333449580 N3 N 0.076291630 -0.124012760 0.425888540 N4 N 0.064998500 -0.207100680 0.499372250 N5 N 0.454513400 -0.106219970 0.484060200 N6 N 0.443216020 -0.189313280 0.557536630 O1 O -0.016505160 -0.090577340 0.440738480 O2 O -0.028217750 -0.176718760 0.516903230 O3 O 0.532192660 -0.064741730 0.525146190 O4 O 0.520495230 -0.150895080 0.601306310 O5 O 0.321101630 -0.510607720 0.276204160 O6 O 0.332826200 -0.424466780 0.200036230 H1 H 0.286889810 -0.163307640 0.362108240 H2 H 0.305125640 -0.242753030 0.292070850 H3 H 0.284433940 -0.395000710 0.426697560 H4 H 0.376333230 -0.114360030 0.408112360 H5 H 0.267032050 -0.309403620 0.491296300 H6 H 0.180465920 -0.123576810 0.377988140 H7 H 0.355635890 -0.266610280 0.542738440 H8 H 0.159772760 -0.275813780 0.512622140 H9 H 0.459264510 -0.074961500 0.456968190 H10 H 0.439548920 -0.220012320 0.585222680 H11 H 0.060134860 -0.237852840 0.526877040 H12 H 0.079851300 -0.092811920 0.398611900 H13 H 0.321372320 -0.323686700 0.232171800 H14 H 0.301648840 -0.468734790 0.360429530 #END data_TH5_00969 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.2396 _cell_length_b 24.5851 _cell_length_c 12.9771 _cell_angle_alpha 90.0 _cell_angle_beta 127.2889 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.912814090 0.596912840 0.645709730 C2 C 1.200900860 0.525626830 1.022671420 C3 C 0.735547560 0.665868360 0.618355760 C4 C 0.712584570 0.715142660 0.656693670 C5 C 1.119514070 0.599360010 0.870733620 C6 C 0.824078540 0.747104970 0.752068670 C7 C 1.089411130 0.493663750 0.927296900 C8 C 0.958651680 0.729825620 0.809208130 C9 C 1.003897940 0.614980960 0.608133300 C10 C 0.992514590 0.514829510 0.802903160 C11 C 1.119158900 0.656065430 0.822222980 C12 C 0.980391840 0.681138240 0.770802330 C13 C 1.078771740 0.622689500 0.474879200 C14 C 0.868696250 0.649118700 0.675253040 C15 C 0.985262210 0.602820510 0.494377240 C16 C 1.007820860 0.567339740 0.775187360 C17 C 1.215617570 0.578790070 0.993755740 C18 C 1.208373160 0.666772780 0.685229390 C19 C 1.115596830 0.646999440 0.703682490 C20 C 1.190270920 0.654648510 0.570256950 C21 C 1.272657250 0.664095230 0.437361110 C22 C 1.150517400 0.629083850 0.332880880 C23 C 1.168102200 0.416160440 1.079440200 C24 C 1.290229680 0.451176940 1.183924260 C25 C 0.668380330 0.816648900 0.737429470 C26 C 0.546243210 0.781633210 0.632957160 N1 N 0.580476220 0.733904260 0.602481380 N2 N 0.796454430 0.795819290 0.787237120 N3 N 1.064754640 0.611640730 0.362015540 N4 N 1.280748400 0.673548440 0.546779050 N5 N 1.078832830 0.441004100 0.960333820 N6 N 1.294809740 0.502919020 1.145083610 O1 O 1.131465040 0.617768760 0.232606410 O2 O 1.355346250 0.681956310 0.424120150 O3 O 1.151927600 0.370199410 1.100612930 O4 O 1.375793310 0.434391640 1.292149680 O5 O 0.652772280 0.859313560 0.773051330 O6 O 0.428878320 0.795122240 0.581548700 H1 H 0.826121700 0.572058620 0.571550310 H2 H 0.648520410 0.641430760 0.544436670 H3 H 1.044240000 0.754871370 0.882954410 H4 H 0.906581790 0.489747540 0.729774220 H5 H 1.205855520 0.680916210 0.896388900 H6 H 0.899293760 0.578116050 0.419930490 H7 H 1.302302270 0.603192560 1.068285480 H8 H 1.295031190 0.691547240 0.758449510 H9 H 0.998864630 0.417433840 0.892464600 H10 H 1.375856840 0.525514090 1.214963210 H11 H 1.361757730 0.696680270 0.614767860 H12 H 0.984738720 0.588609530 0.292260580 H13 H 0.498927900 0.711256710 0.533498730 H14 H 0.875931110 0.819337250 0.855989900 #END data_TH5_00970 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.3109 _cell_length_b 21.406 _cell_length_c 15.5151 _cell_angle_alpha 90.0 _cell_angle_beta 120.4145 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.251890010 0.368791240 0.648425360 C2 C 0.264132470 0.422789040 0.919748540 C3 C 0.244389060 0.457643150 0.531465460 C4 C 0.314517560 0.510325480 0.519588020 C5 C 0.380148140 0.407617610 0.820297300 C6 C 0.452014050 0.531304760 0.599254140 C7 C 0.126637960 0.401807940 0.840085000 C8 C 0.519523270 0.499624900 0.690881670 C9 C 0.376557820 0.319833010 0.684078600 C10 C 0.116251060 0.383648160 0.750025870 C11 C 0.506356520 0.407617860 0.795865780 C12 C 0.449537810 0.447671910 0.701962740 C13 C 0.489947050 0.220996510 0.687305450 C14 C 0.311794260 0.426653970 0.622151950 C15 C 0.364016190 0.260343590 0.645839280 C16 C 0.242404410 0.386600000 0.740488770 C17 C 0.391390870 0.425631990 0.909440860 C18 C 0.639146270 0.302320140 0.805260110 C19 C 0.514302140 0.340849060 0.763891370 C20 C 0.627440730 0.241973650 0.766975800 C21 C 0.750757400 0.141081180 0.774022920 C22 C 0.600137530 0.118100840 0.686749820 C23 C 0.000623490 0.416451260 0.938877150 C24 C 0.151242070 0.439441030 1.026143580 C25 C 0.461233360 0.618544570 0.497271110 C26 C 0.310605140 0.595565440 0.410002460 N1 N 0.251411690 0.543268040 0.429788220 N2 N 0.517759470 0.583908680 0.584112360 N3 N 0.483429330 0.160626050 0.651586820 N4 N 0.749773850 0.201261220 0.805922900 N5 N 0.002960450 0.399743800 0.853640790 N6 N 0.269308360 0.440381710 1.007962640 O1 O 0.585605530 0.066453120 0.651738720 O2 O 0.861714040 0.108582710 0.811707790 O3 O -0.111437180 0.413327100 0.944892040 O4 O 0.164661690 0.455477580 1.104857970 O5 O 0.525056240 0.663736530 0.489953170 O6 O 0.248926350 0.621616390 0.329980920 H1 H 0.144975640 0.352477690 0.586481030 H2 H 0.137966660 0.441786820 0.469322080 H3 H 0.625970500 0.516251290 0.752079360 H4 H 0.009279580 0.367478450 0.688814620 H5 H 0.613265990 0.423931630 0.857814820 H6 H 0.258102280 0.243649870 0.584180160 H7 H 0.497294720 0.441941090 0.971569770 H8 H 0.746102260 0.318103470 0.866949310 H9 H -0.097094510 0.384690380 0.796772920 H10 H 0.367830860 0.455635240 1.066147440 H11 H 0.849815530 0.215755230 0.863473300 H12 H 0.384888280 0.144820930 0.594080050 H13 H 0.152127130 0.528678400 0.371583320 H14 H 0.617064500 0.599614900 0.640961750 #END data_TH5_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 22.1028 _cell_length_b 11.8209 _cell_length_c 17.6998 _cell_angle_alpha 90.0 _cell_angle_beta 46.17 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.714349200 0.041314730 0.889387540 C2 C 0.604233460 0.314949290 0.858416100 C3 C 0.739811580 -0.148524770 0.796495790 C4 C 0.779540240 -0.204977640 0.702431170 C5 C 0.720511690 0.196251160 0.792679680 C6 C 0.831567290 -0.145071700 0.607687020 C7 C 0.552207000 0.255047210 0.953161060 C8 C 0.843917950 -0.028649960 0.606908850 C9 C 0.788564980 0.097596090 0.864903030 C10 C 0.584772490 0.165182540 0.967480730 C11 C 0.810635770 0.152184920 0.714043470 C12 C 0.804463450 0.026405440 0.700104640 C13 C 0.877661760 0.150380170 0.891702520 C14 C 0.752343730 -0.033609270 0.795019780 C15 C 0.806719970 0.093805810 0.925565530 C16 C 0.668390880 0.136238830 0.887594860 C17 C 0.688882530 0.285053900 0.777888270 C18 C 0.910822840 0.213689750 0.735986520 C19 C 0.840684770 0.157614140 0.769989420 C20 C 0.929685720 0.210292690 0.796962570 C21 C 1.023963490 0.267493470 0.820146450 C22 C 0.966971760 0.201865260 0.923931870 C23 C 0.429918510 0.374612250 1.025364220 C24 C 0.486910350 0.440226920 0.921569810 C25 C 0.862015560 -0.318904620 0.507818520 C26 C 0.805016520 -0.384527450 0.611608310 N1 N 0.769035300 -0.320687770 0.699533010 N2 N 0.869817540 -0.204642170 0.516000820 N3 N 0.898812620 0.149265440 0.949840490 N4 N 0.999589030 0.265328630 0.766316770 N5 N 0.468403190 0.287693520 1.031120420 N6 N 0.569186920 0.403738270 0.847590510 O1 O 0.981133960 0.196970600 0.978606370 O2 O 1.085613760 0.317257110 0.788347620 O3 O 0.356711320 0.397839130 1.096552170 O4 O 0.461182420 0.518109850 0.906278880 O5 O 0.897287810 -0.364520690 0.425216670 O6 O 0.792793900 -0.484814170 0.615478920 H1 H 0.673893230 -0.005263830 0.963059310 H2 H 0.699664280 -0.195687980 0.869411570 H3 H 0.884316090 0.016934110 0.533140910 H4 H 0.543961920 0.119356190 1.041125180 H5 H 0.851086730 0.198769360 0.640374950 H6 H 0.766857610 0.047669660 0.999028520 H7 H 0.728622110 0.331975570 0.704849250 H8 H 0.951504230 0.260312810 0.662771860 H9 H 0.430064860 0.245225110 1.099975360 H10 H 0.605988090 0.447778470 0.779604500 H11 H 1.037749950 0.308938480 0.698077530 H12 H 0.861831020 0.106357180 1.018437450 H13 H 0.731634760 -0.365080690 0.767339430 H14 H 0.907565640 -0.162519030 0.446969760 #END data_TH5_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 10.174 _cell_length_b 21.7796 _cell_length_c 47.63 _cell_angle_alpha 90.0 _cell_angle_beta 141.8175 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.117386800 0.617711170 0.072195700 C2 C 0.537791580 0.495445150 0.187087480 C3 C 0.008955440 0.719186960 0.079049800 C4 C 0.074322330 0.774665500 0.102167300 C5 C 0.467424140 0.586276020 0.148086060 C6 C 0.290793230 0.789892790 0.139353810 C7 C 0.321324400 0.480216340 0.149900890 C8 C 0.442123590 0.749656730 0.153462500 C9 C 0.217874380 0.621763310 0.059904530 C10 C 0.177391620 0.518387590 0.111605110 C11 C 0.518014070 0.645891810 0.141017670 C12 C 0.376230710 0.694994940 0.130455480 C13 C 0.232780200 0.617644210 0.011977740 C14 C 0.159368130 0.679740700 0.093201180 C15 C 0.117015070 0.612107990 0.017548820 C16 C 0.250564750 0.571020610 0.110832640 C17 C 0.610563220 0.548861010 0.186018530 C18 C 0.550183460 0.642571430 0.091960380 C19 C 0.434739000 0.637015910 0.097158530 C20 C 0.449253640 0.632867190 0.049164520 C21 C 0.474743350 0.629340910 0.001502690 C22 C 0.237607760 0.612662610 -0.039233470 C23 C 0.383734170 0.385869210 0.188358470 C24 C 0.620865890 0.402554920 0.229097210 C25 C 0.213265860 0.888443400 0.150344710 C26 C -0.023868360 0.871760110 0.109610540 N1 N -0.070688030 0.816052140 0.089312910 N2 N 0.348645090 0.845549290 0.161348670 N3 N 0.138866980 0.608398240 -0.029967410 N4 N 0.558210880 0.637885160 0.042069440 N5 N 0.255972270 0.426648530 0.152434280 N6 N 0.675300500 0.456145810 0.224467950 O1 O 0.145089810 0.603956510 -0.076615300 O2 O 0.579775190 0.634540310 -0.001943260 O3 O 0.314994010 0.340257630 0.187998430 O4 O 0.749682420 0.370848880 0.262679900 O5 O 0.275775450 0.935777930 0.171126740 O6 O -0.158922390 0.905192270 0.096458280 H1 H -0.050933420 0.605869210 0.043280780 H2 H -0.159008760 0.707837170 0.050303720 H3 H 0.609302460 0.761881040 0.182290510 H4 H 0.010145530 0.506181440 0.082998990 H5 H 0.686337700 0.657729470 0.169934190 H6 H -0.050491580 0.600304680 -0.011458660 H7 H 0.778460150 0.560229810 0.214984240 H8 H 0.717826330 0.654335740 0.120526480 H9 H 0.100121790 0.415048880 0.125837930 H10 H 0.832084780 0.466543720 0.251580380 H11 H 0.714628800 0.648853750 0.068604840 H12 H -0.017354440 0.597373270 -0.057138350 H13 H -0.227570550 0.805680860 0.062522900 H14 H 0.504400350 0.857174230 0.188262480 #END data_TH5_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 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 21.6589 _cell_length_b 15.4766 _cell_length_c 8.0465 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.752126160 0.690519170 0.350886290 C2 C 0.564332500 0.757300180 0.470273710 C3 C 0.819184120 0.807452200 0.204382190 C4 C 0.845092720 0.890355790 0.210350900 C5 C 0.673784240 0.762843830 0.519823240 C6 C 0.835087660 0.943310300 0.349099370 C7 C 0.574336690 0.704343630 0.331529830 C8 C 0.799162080 0.913417690 0.482021500 C9 C 0.776047380 0.650733810 0.512402540 C10 C 0.634538150 0.680609700 0.287000740 C11 C 0.733608770 0.788522730 0.607670580 C12 C 0.773761790 0.831511050 0.475108330 C13 C 0.824146620 0.544406980 0.687849360 C14 C 0.783785990 0.778460160 0.336110510 C15 C 0.804897290 0.571541890 0.529999070 C16 C 0.683806790 0.709793290 0.380826250 C17 C 0.614518600 0.786579070 0.564642120 C18 C 0.784871290 0.677499690 0.807642000 C19 C 0.766022330 0.703782360 0.651403690 C20 C 0.814137960 0.597358040 0.826599750 C21 C 0.863254870 0.490243110 1.013934390 C22 C 0.874216900 0.432236140 0.861940120 C23 C 0.461982610 0.696135010 0.273983060 C24 C 0.451023590 0.754154190 0.425964650 C25 C 0.897797670 1.061138060 0.225940230 C26 C 0.908753680 1.003130880 0.073940760 N1 N 0.881123780 0.922730560 0.080969050 N2 N 0.861741950 1.025311540 0.349741640 N3 N 0.853432510 0.465210070 0.712469850 N4 N 0.834042010 0.567783000 0.981251160 N5 N 0.523059970 0.676720720 0.241249390 N6 N 0.503680060 0.779298210 0.510023060 O1 O 0.899259510 0.362797770 0.873248100 O2 O 0.879174650 0.469137710 1.151864610 O3 O 0.419957670 0.669611830 0.189658090 O4 O 0.399869210 0.775977130 0.468247690 O5 O 0.919310200 1.132920390 0.235649230 O6 O 0.939388830 1.026588590 -0.042994210 H1 H 0.759904310 0.649342160 0.243000180 H2 H 0.827212950 0.766973580 0.096399200 H3 H 0.791698600 0.954926120 0.588845880 H4 H 0.641778350 0.639592500 0.179366190 H5 H 0.725825690 0.829698950 0.715555240 H6 H 0.812866550 0.530062190 0.423398040 H7 H 0.606269510 0.827544920 0.671822290 H8 H 0.777344020 0.717999510 0.915857390 H9 H 0.529559900 0.638439270 0.140734830 H10 H 0.495732170 0.817505990 0.609885200 H11 H 0.827136080 0.605317400 1.082608680 H12 H 0.860974730 0.426264490 0.613437340 H13 H 0.888747370 0.885236860 -0.020071030 H14 H 0.854922050 1.064295010 0.449098200 #END data_TH5_00974 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.7442 _cell_length_b 15.455 _cell_length_c 24.9727 _cell_angle_alpha 90.0 _cell_angle_beta 53.6949 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.268407150 0.919929700 0.893441740 C2 C 0.049583930 0.853571050 1.058762850 C3 C 0.289551610 0.962501070 0.782402200 C4 C 0.272839960 1.018701270 0.749126240 C5 C 0.142971210 0.956516400 0.985580820 C6 C 0.223240570 1.086579740 0.783687390 C7 C 0.099183010 0.785692840 1.024203950 C8 C 0.190299380 1.098327300 0.851560830 C9 C 0.292614970 0.983150280 0.923980530 C10 C 0.171120600 0.803594160 0.969987900 C11 C 0.176612020 1.045552850 0.957405360 C12 C 0.207100210 1.042559680 0.884018770 C13 C 0.369883500 1.041983130 0.951134100 C14 C 0.256790390 0.974559580 0.849394840 C15 C 0.355724840 0.978375060 0.920158380 C16 C 0.192659610 0.888515540 0.950958330 C17 C 0.071868590 0.939424670 1.039144440 C18 C 0.256472250 1.114196530 0.989322400 C19 C 0.242924780 1.051150030 0.958606400 C20 C 0.320282250 1.109858200 0.985699150 C21 C 0.397610390 1.173683080 1.015299110 C22 C 0.451945150 1.099327100 0.977436610 C23 C 0.005246510 0.676402380 1.098030740 C24 C -0.049090000 0.750760840 1.135885430 C25 C 0.237446210 1.135240840 0.681954570 C26 C 0.291776050 1.060878280 0.644095450 N1 N 0.304303050 1.009426580 0.681653790 N2 N 0.208221450 1.140915480 0.748603240 N3 N 0.432652910 1.040226410 0.948804370 N4 N 0.336566260 1.171708830 1.015764240 N5 N 0.074653930 0.701285640 1.045442540 N6 N -0.021424330 0.832774930 1.112391380 O1 O 0.507484970 1.093369010 0.973208690 O2 O 0.407889740 1.229679630 1.042604530 O3 O -0.011881500 0.601638450 1.113432140 O4 O -0.111489450 0.737946640 1.182819280 O5 O 0.221641550 1.184958150 0.655041780 O6 O 0.321229930 1.048635940 0.585642320 H1 H 0.306973290 0.867148060 0.866569530 H2 H 0.328022620 0.910160570 0.755186100 H3 H 0.151977230 1.151074430 0.877852920 H4 H 0.209084730 0.750574570 0.943571280 H5 H 0.138041870 1.098329940 0.984281160 H6 H 0.394477610 0.926102780 0.893526090 H7 H 0.033043500 0.991496140 1.066236280 H8 H 0.218430650 1.167009080 1.016205260 H9 H 0.109853930 0.651587800 1.020972620 H10 H -0.057859930 0.881111940 1.137830310 H11 H 0.301261800 1.221115710 1.040901900 H12 H 0.468981340 0.991597430 0.924027800 H13 H 0.340218530 0.960693640 0.656033580 H14 H 0.172509030 1.190223240 0.772895830 #END data_TH5_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 7.5141 _cell_length_b 18.2339 _cell_length_c 22.7317 _cell_angle_alpha 90.0 _cell_angle_beta 116.566 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.457737880 0.254615800 0.298696550 C2 C 0.385717400 0.049128760 0.378866010 C3 C 0.394218230 0.255728060 0.176361740 C4 C 0.260481300 0.243627270 0.110307560 C5 C 0.256180160 0.157553810 0.313168640 C6 C 0.066069310 0.220086580 0.093505750 C7 C 0.580128360 0.072669870 0.395669930 C8 C 0.005193080 0.208619940 0.142740530 C9 C 0.341803810 0.308461180 0.320049610 C10 C 0.612211240 0.139134490 0.370960360 C11 C 0.097937090 0.211047930 0.267601800 C12 C 0.138144820 0.220691130 0.207811110 C13 C 0.284560530 0.417488820 0.368709540 C14 C 0.332907010 0.244275790 0.224643170 C15 C 0.410640720 0.374285020 0.352573810 C16 C 0.450942220 0.181136770 0.330001560 C17 C 0.223177260 0.092027200 0.337335430 C18 C 0.021625110 0.327176810 0.318959960 C19 C 0.147042200 0.284877000 0.303219720 C20 C 0.090153800 0.393946330 0.351912130 C21 C 0.022043420 0.505230060 0.401275920 C22 C 0.235010060 0.531018560 0.419678870 C23 C 0.722753590 -0.037983440 0.464188130 C24 C 0.509780610 -0.063775520 0.445774990 C25 C -0.017665540 0.218295100 -0.025133620 C26 C 0.195310430 0.244077390 -0.006727290 N1 N 0.314644250 0.254329200 0.059732840 N2 N -0.061956970 0.208726470 0.027185150 N3 N 0.346477830 0.484272970 0.401466060 N4 N -0.030114930 0.438666110 0.368929130 N5 N 0.737361520 0.028254470 0.437124820 N6 N 0.360762600 -0.017344710 0.404578160 O1 O 0.299431490 0.588174900 0.448061690 O2 O -0.090970160 0.540907770 0.414316640 O3 O 0.866530910 -0.073389030 0.499825750 O4 O 0.476123410 -0.120673320 0.466065410 O5 O -0.137111300 0.207259150 -0.081456240 O6 O 0.253309210 0.254514400 -0.047714320 H1 H 0.608908880 0.272919450 0.311762790 H2 H 0.544379090 0.273950410 0.188841770 H3 H -0.145633960 0.190392620 0.129207500 H4 H 0.763303150 0.156857080 0.384269290 H5 H -0.053228100 0.192739700 0.254538900 H6 H 0.560870330 0.393011530 0.365800950 H7 H 0.073277530 0.073305460 0.324632410 H8 H -0.129128820 0.309453640 0.306181820 H9 H 0.878608920 0.044538430 0.449696540 H10 H 0.221226390 -0.035062660 0.392875970 H11 H -0.170884220 0.422389940 0.357118980 H12 H 0.486492190 0.501993840 0.413923040 H13 H 0.454565430 0.271313710 0.071109030 H14 H -0.202825120 0.191720330 0.014293600 #END data_TH5_00976 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 20.125 _cell_length_b 16.5429 _cell_length_c 12.2582 _cell_angle_alpha 52.7587 _cell_angle_beta 98.9321 _cell_angle_gamma 136.9891 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.118509420 0.331427060 0.964792060 C2 C -0.050215180 0.244241030 0.707973690 C3 C 0.302981690 0.449162440 0.885628980 C4 C 0.415142760 0.581701300 0.765002990 C5 C 0.100130810 0.429705680 0.729314600 C6 C 0.463933110 0.726669880 0.608725860 C7 C -0.099008180 0.099272250 0.864251340 C8 C 0.400612310 0.739248570 0.572910200 C9 C 0.125316420 0.431791140 0.960264340 C10 C -0.047642180 0.120160740 0.953305580 C11 C 0.208805220 0.599721550 0.675567200 C12 C 0.289967950 0.607845060 0.692680700 C13 C 0.101586280 0.498236070 1.065713730 C14 C 0.241090280 0.462616100 0.849241150 C15 C 0.089156290 0.392241300 1.090688910 C16 C 0.051251410 0.284475540 0.885873290 C17 C 0.049995490 0.410256030 0.640580920 C18 C 0.186774850 0.682316030 0.777978480 C19 C 0.174191060 0.577018650 0.803705520 C20 C 0.150368890 0.643197340 0.909439320 C21 C 0.128204210 0.718482200 1.010816180 C22 C 0.074761160 0.559679750 1.182008830 C23 C -0.256280690 -0.098690890 0.849581350 C24 C -0.202823300 0.060120460 0.678377180 C25 C 0.645613660 0.856180070 0.514568900 C26 C 0.592162210 0.697365760 0.685761440 N1 N 0.481241190 0.574581880 0.795229000 N2 N 0.575754500 0.855404360 0.492498250 N3 N 0.066573310 0.464215000 1.192924450 N4 N 0.161068600 0.745023100 0.890197810 N5 N -0.198715720 -0.063411010 0.926493840 N6 N -0.104203120 0.217410820 0.623768980 O1 O 0.042381080 0.521756030 1.298261000 O2 O 0.140366570 0.812874930 0.984442990 O3 O -0.342535130 -0.243732130 0.911768840 O4 O -0.244532580 0.047391850 0.597922290 O5 O 0.741925010 0.972933430 0.407444930 O6 O 0.643936900 0.681796550 0.721260200 H1 H 0.080568550 0.218700940 1.086309320 H2 H 0.266015050 0.337491630 1.006218190 H3 H 0.439182130 0.852015960 0.451546880 H4 H -0.086103740 0.007085200 1.074181050 H5 H 0.246738860 0.712439260 0.554049470 H6 H 0.051283670 0.280330500 1.212148690 H7 H 0.087071150 0.521623360 0.519508010 H8 H 0.224426940 0.794835730 0.657491070 H9 H -0.234948340 -0.169325320 1.039208300 H10 H -0.069959500 0.320873390 0.510771230 H11 H 0.196143720 0.850149060 0.778045740 H12 H 0.031180240 0.359965640 1.306476760 H13 H 0.447155340 0.470671650 0.907517780 H14 H 0.612140750 0.960877080 0.379086190 #END data_TH5_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 12.1515 _cell_length_b 21.6585 _cell_length_c 28.332 _cell_angle_alpha 90.0 _cell_angle_beta 121.3156 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.279240880 1.101499800 0.070009590 C2 C 0.528939830 1.247607910 0.173046900 C3 C 0.383127040 1.011867430 0.045257250 C4 C 0.473464720 0.963825930 0.064119550 C5 C 0.441808240 1.144951560 0.159146870 C6 C 0.551643830 0.952167560 0.120892840 C7 C 0.450758610 1.259267500 0.116274520 C8 C 0.539569810 0.988539610 0.158863150 C9 C 0.201938120 1.085479340 0.097034680 C10 C 0.367657840 1.213345570 0.080822430 C11 C 0.423928710 1.079924310 0.175081090 C12 C 0.450167030 1.035863030 0.139891710 C13 C 0.013257660 1.066567670 0.102088790 C14 C 0.371844790 1.047541650 0.083015720 C15 C 0.069304190 1.081932260 0.071150150 C16 C 0.363487860 1.156631530 0.102271660 C17 C 0.524103680 1.190014280 0.194429380 C18 C 0.225739850 1.058610160 0.184755910 C19 C 0.280257870 1.073802050 0.153911140 C20 C 0.091435120 1.054913510 0.158862580 C21 C -0.099390010 1.034867580 0.166728020 C22 C -0.185030230 1.047636390 0.104535130 C23 C 0.536892570 1.365634640 0.127947110 C24 C 0.622546970 1.352859970 0.190139190 C25 C 0.660077250 0.865341470 0.104072850 C26 C 0.574442030 0.878116000 0.041880080 N1 N 0.488761060 0.926497400 0.027830520 N2 N 0.640206430 0.903914000 0.137807970 N3 N -0.119875780 1.062364950 0.078043780 N4 N 0.031565930 1.039791420 0.188023640 N5 N 0.458710520 1.317210670 0.096805880 N6 N 0.610149500 1.294626500 0.206782100 O1 O -0.301040850 1.044910150 0.080757990 O2 O -0.144051990 1.021492870 0.194762140 O3 O 0.538307000 1.414649200 0.107979840 O4 O 0.695333850 1.391228740 0.221984840 O5 O 0.739008550 0.824409280 0.121917160 O6 O 0.582036560 0.847830850 0.007909560 H1 H 0.218450820 1.110566650 0.025864580 H2 H 0.323072700 1.020505690 0.001221430 H3 H 0.600558440 0.979129930 0.202724410 H4 H 0.307541780 1.222843600 0.036938210 H5 H 0.484721930 1.070862200 0.219226780 H6 H 0.007917240 1.090866870 0.027224000 H7 H 0.585022500 1.181462500 0.238442310 H8 H 0.285389110 1.049502500 0.228728270 H9 H 0.402825690 1.326310600 0.055901140 H10 H 0.667186490 1.286884600 0.247871490 H11 H 0.086769420 1.031247280 0.229054580 H12 H -0.177581620 1.070660110 0.037079490 H13 H 0.432992310 0.934367440 -0.013292360 H14 H 0.697339050 0.894941080 0.178680070 #END data_TH5_00978 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.0026 _cell_length_b 11.9445 _cell_length_c 29.9467 _cell_angle_alpha 90.0 _cell_angle_beta 56.1773 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.339805470 1.140566680 0.603957170 C2 C 0.181036000 1.274372700 0.760691440 C3 C 0.336470390 1.213560030 0.523455150 C4 C 0.341562230 1.305231400 0.492341600 C5 C 0.292369060 1.286809760 0.672624230 C6 C 0.353996620 1.412826210 0.504341340 C7 C 0.168602470 1.166777310 0.748693000 C8 C 0.361349870 1.428862550 0.547468060 C9 C 0.411548380 1.149551730 0.600598890 C10 C 0.218510020 1.119144420 0.698274780 C11 C 0.362817300 1.339694070 0.626166050 C12 C 0.356247150 1.337924550 0.577970110 C13 C 0.525097090 1.086972140 0.586183100 C14 C 0.343791770 1.230134940 0.565947990 C15 C 0.461624000 1.064724390 0.587450450 C16 C 0.279912300 1.179020980 0.660603500 C17 C 0.243391360 1.334451700 0.722285310 C18 C 0.486502610 1.280020000 0.611467850 C19 C 0.424004360 1.257339970 0.612622250 C20 C 0.537529490 1.194564110 0.598186390 C21 C 0.655157110 1.135098310 0.583882780 C22 C 0.641536650 1.017234890 0.570735580 C23 C 0.053268340 1.148911640 0.838914160 C24 C 0.066885460 1.266783960 0.852056440 C25 C 0.352258320 1.495274290 0.429041050 C26 C 0.338631090 1.377409450 0.415898530 N1 N 0.334582200 1.293162280 0.449084600 N2 N 0.358667930 1.501588360 0.472330050 N3 N 0.577319190 1.004513030 0.573182770 N4 N 0.601401110 1.212934010 0.596437000 N5 N 0.105860420 1.110053200 0.788102750 N6 N 0.129949030 1.318475600 0.811347070 O1 O 0.684187670 0.941462240 0.559118530 O2 O 0.709161360 1.157523450 0.583209430 O3 O 0.000222840 1.094548480 0.870931860 O4 O 0.025180390 1.310628990 0.895020730 O5 O 0.356951440 1.576301230 0.403196290 O6 O 0.331963370 1.360240400 0.379107640 H1 H 0.330135940 1.056903240 0.594627940 H2 H 0.326836910 1.130615010 0.513826190 H3 H 0.370963570 1.512498190 0.556418600 H4 H 0.208370850 1.035798100 0.689391780 H5 H 0.372482150 1.423356630 0.635499350 H6 H 0.452522620 0.981147750 0.578092180 H7 H 0.252504940 1.417683880 0.731980290 H8 H 0.496648630 1.363019190 0.620694140 H9 H 0.096146850 1.032270970 0.780021900 H10 H 0.138190610 1.396094000 0.820593240 H11 H 0.611133420 1.290215710 0.605006770 H12 H 0.569091120 0.926399740 0.564423150 H13 H 0.325576960 1.215964400 0.439936340 H14 H 0.367629700 1.579784140 0.480508090 #END data_TH5_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,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 10.8288 _cell_length_b 33.1596 _cell_length_c 14.573 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.233110360 0.912465050 0.448640840 C2 C 0.064918620 0.935849890 0.710983420 C3 C 0.472437940 0.918002520 0.438020190 C4 C 0.587642370 0.904310860 0.468784420 C5 C 0.177045620 0.893746350 0.605509640 C6 C 0.594332560 0.873915270 0.535454180 C7 C 0.058224010 0.966244840 0.644313820 C8 C 0.485825630 0.857180490 0.571431350 C9 C 0.171704270 0.873171360 0.418200680 C10 C 0.111411310 0.960243190 0.557729780 C11 C 0.245490780 0.856211650 0.572028460 C12 C 0.372506830 0.870871480 0.540686390 C13 C 0.061931560 0.828060080 0.317922480 C14 C 0.365804590 0.901321440 0.473894760 C15 C 0.113940360 0.866006320 0.335147400 C16 C 0.170341700 0.924196580 0.538720110 C17 C 0.124805310 0.899419780 0.691141260 C18 C 0.127314510 0.805185100 0.468557940 C19 C 0.178402150 0.842721060 0.484992080 C20 C 0.068613580 0.797665300 0.384593910 C21 C -0.044210460 0.749742320 0.284347130 C22 C -0.051534220 0.783038970 0.211312720 C23 C -0.057692260 1.011063670 0.749907540 C24 C -0.050348610 0.977768170 0.822945430 C25 C 0.823311140 0.875582790 0.533326800 C26 C 0.815981980 0.908882280 0.460297920 N1 N 0.697922460 0.920098830 0.434908940 N2 N 0.710883050 0.861219020 0.564058360 N3 N 0.002674890 0.819252570 0.235382510 N4 N 0.015614960 0.760373820 0.364536760 N5 N -0.002236490 1.001999330 0.667031740 N6 N 0.010722210 0.943118960 0.796176870 O1 O -0.101309020 0.777719790 0.138183500 O2 O -0.087864230 0.716681430 0.272057150 O3 O -0.108496040 1.042838580 0.764393730 O4 O -0.095020610 0.981805520 0.898285000 O5 O 0.920780510 0.863006870 0.561574990 O6 O 0.907345070 0.924052320 0.427709860 H1 H 0.227905250 0.936100130 0.396801270 H2 H 0.468280070 0.941544890 0.386384820 H3 H 0.492026710 0.833665590 0.623018320 H4 H 0.105716070 0.983966730 0.506607270 H5 H 0.250690050 0.832578330 0.623872500 H6 H 0.108262310 0.889327700 0.283074410 H7 H 0.129466040 0.876083840 0.743236140 H8 H 0.131980210 0.781448890 0.519707810 H9 H -0.007817690 1.024226340 0.619584050 H10 H 0.014818840 0.921448310 0.845020070 H11 H 0.019717790 0.738125210 0.412015540 H12 H -0.002886160 0.840903820 0.186574550 H13 H 0.694561560 0.942072730 0.386740590 H14 H 0.717186290 0.839290470 0.612170730 #END data_TH5_00980 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.8164 _cell_length_b 20.7805 _cell_length_c 16.3153 _cell_angle_alpha 90.0 _cell_angle_beta 28.2716 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.773074150 0.052899680 0.481186450 C2 C 0.855035500 0.246897550 0.320027850 C3 C 0.771632650 0.032465920 0.639961940 C4 C 0.703354050 0.046312340 0.781904490 C5 C 0.689708700 0.163799220 0.535794190 C6 C 0.577089760 0.089945090 0.908694430 C7 C 0.981297780 0.203265110 0.193236840 C8 C 0.518975500 0.119778430 0.893671640 C9 C 0.628688110 0.032043250 0.570096750 C10 C 0.961193340 0.139504740 0.238511970 C11 C 0.539395640 0.133652150 0.715837140 C12 C 0.587059090 0.105839170 0.753158630 C13 C 0.473482780 -0.035179480 0.630135090 C14 C 0.713549510 0.062126560 0.626141330 C15 C 0.614881910 -0.023102570 0.536461610 C16 C 0.816200110 0.120088180 0.408775080 C17 C 0.708530060 0.226817020 0.492231480 C18 C 0.362229340 0.064210340 0.790158070 C19 C 0.502196880 0.075755920 0.697111880 C20 C 0.347222350 0.008454970 0.756916250 C21 C 0.181326830 -0.058797220 0.824749150 C22 C 0.319641830 -0.106595720 0.685861440 C23 C 1.157613290 0.286875870 -0.035113200 C24 C 1.019300400 0.334675760 0.103786090 C25 C 0.560702900 0.075700840 1.075158400 C26 C 0.699029030 0.027906720 0.936257450 N1 N 0.757374670 0.017767400 0.802062720 N2 N 0.512785700 0.102290690 1.047670750 N3 N 0.453352640 -0.090014180 0.601365730 N4 N 0.208769380 -0.005486300 0.846955390 N5 N 1.124929000 0.225326700 0.023570320 N6 N 0.880338420 0.309847060 0.269178140 O1 O 0.311245840 -0.155134810 0.653513490 O2 O 0.057690280 -0.067520660 0.908130460 O3 O 1.285537750 0.302345970 -0.184766940 O4 O 1.031998040 0.389971100 0.069857510 O5 O 0.498832130 0.088882690 1.199231260 O6 O 0.752413630 0.001274500 0.944597490 H1 H 0.871255150 0.018972940 0.382594930 H2 H 0.869324750 -0.001384970 0.542532460 H3 H 0.421189310 0.153482730 0.992535790 H4 H 1.059697440 0.106111930 0.139368880 H5 H 0.441221640 0.167582480 0.814418780 H6 H 0.711907490 -0.057190110 0.438594800 H7 H 0.611548050 0.260975930 0.589386760 H8 H 0.263776930 0.097679180 0.888574610 H9 H 1.217198600 0.194367460 -0.069418390 H10 H 0.790253540 0.341905770 0.359313880 H11 H 0.116561410 0.025576140 0.938911580 H12 H 0.543505980 -0.121967420 0.510200830 H13 H 0.848503030 -0.013838780 0.711521880 H14 H 0.421543200 0.133695780 1.140259340 #END data_TH5_00981 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.206 _cell_length_b 25.2658 _cell_length_c 12.4161 _cell_angle_alpha 90.0 _cell_angle_beta 124.2665 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.618858870 0.096991280 0.375400650 C2 C 0.286332920 0.073889450 -0.020874000 C3 C 0.819555160 0.150640850 0.412747950 C4 C 0.866555230 0.198497850 0.396401160 C5 C 0.417786780 0.126840500 0.172373190 C6 C 0.779546610 0.241139920 0.333391750 C7 C 0.373337270 0.031246890 0.042135240 C8 C 0.645446580 0.235969050 0.286659850 C9 C 0.553778360 0.115275710 0.444150240 C10 C 0.483212100 0.036583110 0.171143360 C11 C 0.457829210 0.175909280 0.258786680 C12 C 0.599888400 0.188595390 0.303200090 C13 C 0.505589120 0.115621780 0.607215230 C14 C 0.687054870 0.145876580 0.366325760 C15 C 0.573399620 0.094124520 0.556501020 C16 C 0.504950410 0.084121350 0.235495580 C17 C 0.309106550 0.121914360 0.045056760 C18 C 0.399281980 0.179448390 0.430411450 C19 C 0.466608360 0.157993680 0.381024690 C20 C 0.418573620 0.158261250 0.544201850 C21 C 0.364841370 0.160617550 0.709342300 C22 C 0.460159490 0.113906610 0.778368130 C23 C 0.241892020 -0.025333890 -0.154102670 C24 C 0.146587550 0.021381560 -0.223131900 C25 C 0.960491740 0.297371190 0.361409120 C26 C 1.055804050 0.250656950 0.430424290 N1 N 0.999134290 0.205398980 0.441318220 N2 N 0.830587140 0.288002270 0.319258580 N3 N 0.521765320 0.095799300 0.720140050 N4 N 0.353199270 0.178397110 0.598070550 N5 N 0.346855950 -0.015786530 -0.027172380 N6 N 0.178310440 0.066816130 -0.149225880 O1 O 0.479387600 0.094580240 0.876549990 O2 O 0.304677570 0.180212400 0.750030820 O3 O 0.225593020 -0.067318370 -0.207613120 O4 O 0.050897290 0.018319220 -0.334157310 O5 O 0.997209350 0.339204240 0.345437210 O6 O 1.171927160 0.253568830 0.471939660 H1 H 0.686511500 0.063833070 0.424393070 H2 H 0.887736400 0.117873970 0.461666290 H3 H 0.578919680 0.269220460 0.238020380 H4 H 0.549959840 0.003329750 0.219027520 H5 H 0.390170120 0.209064980 0.209785970 H6 H 0.640537700 0.061118260 0.606031270 H7 H 0.241145690 0.154679900 -0.004608560 H8 H 0.331699390 0.212456940 0.382381710 H9 H 0.408811300 -0.046931150 0.017051840 H10 H 0.114614240 0.097260620 -0.196006450 H11 H 0.290048390 0.209192250 0.553651420 H12 H 0.584275640 0.065007360 0.766719700 H13 H 1.063152060 0.174951740 0.487001310 H14 H 0.768946270 0.319143740 0.273953360 #END data_TH5_00982 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.9848 _cell_length_b 11.6262 _cell_length_c 15.0744 _cell_angle_alpha 90.0 _cell_angle_beta 63.9347 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.246220300 0.064949630 0.074311850 C2 C 0.442044530 0.276797550 -0.017763470 C3 C 0.117400550 0.167464490 0.154324710 C4 C 0.069217430 0.248501140 0.144423400 C5 C 0.338502710 0.198988070 -0.039034100 C6 C 0.091423700 0.310510090 0.056246740 C7 C 0.419840590 0.214786470 0.070410610 C8 C 0.161837000 0.291549800 -0.022119420 C9 C 0.263881210 -0.012350530 -0.015262000 C10 C 0.356505900 0.144487320 0.103862000 C11 C 0.287318810 0.179710960 -0.088878300 C12 C 0.209044980 0.211412860 -0.011720980 C13 C 0.277986050 -0.189316180 -0.104429210 C14 C 0.186797930 0.149290160 0.076614350 C15 C 0.259767840 -0.131090660 -0.015373680 C16 C 0.316257420 0.136866950 0.049300570 C17 C 0.400939130 0.268575340 -0.072583550 C18 C 0.304211150 -0.007012000 -0.191819490 C19 C 0.286130410 0.049769740 -0.103599130 C20 C 0.300197310 -0.127308900 -0.192606920 C21 C 0.315767160 -0.306815400 -0.288642110 C22 C 0.291438240 -0.374741930 -0.192047720 C23 C 0.525540380 0.292069140 0.096451490 C24 C 0.549860410 0.360009140 -0.000136400 C25 C -0.028727810 0.415701620 0.122027150 C26 C -0.053051520 0.347779650 0.218624150 N1 N -0.001309690 0.270149410 0.220453300 N2 N 0.041706950 0.390270870 0.049644210 N3 N 0.274779300 -0.308875840 -0.108658540 N4 N 0.317808660 -0.188758360 -0.279472640 N5 N 0.462384690 0.225541460 0.122560600 N6 N 0.505400540 0.345657200 -0.048248620 O1 O 0.287298530 -0.478381590 -0.189729200 O2 O 0.331883190 -0.353863380 -0.366793890 O3 O 0.559497230 0.296889820 0.145694870 O4 O 0.604073370 0.421443350 -0.031356780 O5 O -0.068636880 0.486232220 0.110697390 O6 O -0.113222600 0.361730400 0.287776700 H1 H 0.228955310 0.016732970 0.142875050 H2 H 0.099668330 0.119916740 0.222894040 H3 H 0.178485720 0.340009850 -0.090063890 H4 H 0.339793200 0.096845600 0.172218110 H5 H 0.304588780 0.227930390 -0.157440960 H6 H 0.242638710 -0.179906100 0.052475490 H7 H 0.418606790 0.316933810 -0.140744940 H8 H 0.321471070 0.040173710 -0.260489030 H9 H 0.447037600 0.181272120 0.186372190 H10 H 0.522118090 0.390955290 -0.111780620 H11 H 0.333938050 -0.145154050 -0.343738680 H12 H 0.258838570 -0.354827090 -0.045574000 H13 H -0.018120600 0.226040740 0.284583820 H14 H 0.056963430 0.435710380 -0.013579060 #END data_TH5_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 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 60.7333 _cell_length_b 12.6272 _cell_length_c 12.2291 _cell_angle_alpha 90.0 _cell_angle_beta 135.1253 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.381138830 0.964092020 0.405701710 C2 C 0.416007190 0.826048480 0.230602540 C3 C 0.337511030 1.106549580 0.235110040 C4 C 0.307302580 1.131651530 0.093399160 C5 C 0.377438210 0.843658180 0.236619350 C6 C 0.288887680 1.054454360 -0.022622310 C7 C 0.434422650 0.903242040 0.346626730 C8 C 0.300662280 0.952075790 0.002943980 C9 C 0.375130720 0.867668910 0.457143450 C10 C 0.424200610 0.950797690 0.407785620 C11 C 0.347058380 0.821221420 0.190979050 C12 C 0.330501840 0.927976490 0.143142140 C13 C 0.378209130 0.758842010 0.629061230 C14 C 0.348949790 1.005312620 0.259374460 C15 C 0.385864820 0.852321060 0.600389460 C16 C 0.395886550 0.920993180 0.352850600 C17 C 0.387349950 0.796324530 0.175612970 C18 C 0.349019140 0.697841740 0.368235590 C19 C 0.356683450 0.790329890 0.340914580 C20 C 0.359796150 0.681641420 0.513044840 C21 C 0.362104450 0.565859250 0.684815210 C22 C 0.382276030 0.650427530 0.811908040 C23 C 0.475044130 0.888686050 0.345879380 C24 C 0.454869110 0.804129350 0.218767530 C25 C 0.245100290 1.181078040 -0.199153280 C26 C 0.265274110 1.265646880 -0.072060580 N1 N 0.294648210 1.232455350 0.062952800 N2 N 0.258976130 1.082915100 -0.161797910 N3 N 0.388419310 0.739412800 0.771372270 N4 N 0.352751580 0.589861850 0.546632650 N5 N 0.462762140 0.930373740 0.397860950 N6 N 0.427090310 0.780832910 0.173116600 O1 O 0.391995690 0.639364850 0.938065460 O2 O 0.355014460 0.484350930 0.705081240 O3 O 0.499860250 0.916367970 0.396247840 O4 O 0.462875000 0.761374290 0.163222080 O5 O 0.218982310 1.199663710 -0.322718060 O6 O 0.255964860 1.354693080 -0.089745550 H1 H 0.395458460 1.024117020 0.495918180 H2 H 0.351574120 1.166889190 0.324161270 H3 H 0.286215610 0.892900140 -0.087634350 H4 H 0.438633390 1.010475430 0.497569450 H5 H 0.332740600 0.761195040 0.100763160 H6 H 0.400132750 0.911582170 0.690990940 H7 H 0.373272650 0.736482980 0.085773800 H8 H 0.334780110 0.637578700 0.279218560 H9 H 0.476316360 0.985997570 0.481610730 H10 H 0.414046240 0.724974180 0.089287360 H11 H 0.339474190 0.533393930 0.463991160 H12 H 0.401738430 0.794437630 0.856295570 H13 H 0.307671990 1.289044190 0.145627140 H14 H 0.245402310 1.028008560 -0.246683350 #END data_TH5_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,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 19.0077 _cell_length_b 12.7804 _cell_length_c 12.5015 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.923139720 0.087360940 0.782142750 C2 C 1.012415870 0.043890510 0.468782230 C3 C 0.829822650 -0.048015610 0.845866950 C4 C 0.813951100 -0.152630250 0.869165970 C5 C 1.002566290 0.001609720 0.655676590 C6 C 0.865586680 -0.230067080 0.857207560 C7 C 0.960782660 0.121329350 0.480740280 C8 C 0.933146950 -0.202970740 0.821934600 C9 C 0.987697680 0.106246850 0.852453700 C10 C 0.929946430 0.138804810 0.580968990 C11 C 1.018702890 -0.055952220 0.760009790 C12 C 0.948363270 -0.099533310 0.799112530 C13 C 1.060596300 0.194604880 0.981212060 C14 C 0.896634740 -0.021956220 0.811094650 C15 C 0.998016400 0.188772770 0.922268380 C16 C 0.950838490 0.079186740 0.667655970 C17 C 1.033270380 -0.016155800 0.557040090 C18 C 1.101344280 0.033827190 0.898331810 C19 C 1.039428110 0.028672280 0.840471170 C20 C 1.112234100 0.117172800 0.969248790 C21 C 1.189788380 0.204618320 1.101417340 C22 C 1.133222440 0.289443850 1.114519720 C23 C 0.968530160 0.168551990 0.288656960 C24 C 1.025088480 0.083713040 0.275554970 C25 C 0.782768420 -0.368391580 0.916475660 C26 C 0.726202020 -0.283563510 0.929567380 N1 N 0.747456880 -0.183120890 0.904453380 N2 N 0.847481250 -0.333127110 0.881286730 N3 N 1.073646620 0.276097430 1.052652830 N4 N 1.173677940 0.126101790 1.029474920 N5 N 0.941648480 0.179195190 0.390783640 N6 N 1.041673260 0.029192370 0.367621190 O1 O 1.140667430 0.362414830 1.174785310 O2 O 1.244353150 0.206910500 1.150781050 O3 O 0.949193030 0.221874160 0.214568400 O4 O 1.052865340 0.066344710 0.190548440 O5 O 0.771112010 -0.459322530 0.935701230 O6 O 0.667415920 -0.303822500 0.959689640 H1 H 0.882990200 0.147575180 0.791439140 H2 H 0.789471140 0.011328010 0.855394650 H3 H 0.972736700 -0.263517120 0.812943070 H4 H 0.890020340 0.198943230 0.589363930 H5 H 1.058853240 -0.116164010 0.750705230 H6 H 0.958378420 0.249120860 0.932122070 H7 H 1.073288260 -0.075904490 0.546922770 H8 H 1.141653380 -0.025705970 0.889662290 H9 H 0.904430040 0.235399130 0.398183350 H10 H 1.079023290 -0.026452250 0.357749510 H11 H 1.211448870 0.070768950 1.021693400 H12 H 1.036842330 0.332604010 1.062139300 H13 H 0.709617740 -0.128069390 0.913458270 H14 H 0.884219160 -0.389913850 0.873032980 #END data_TH5_00985 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 13.4338 _cell_length_b 45.4672 _cell_length_c 19.6084 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.792911680 0.470959770 0.451964250 C2 C 0.496636020 0.437634310 0.419799810 C3 C 0.928875010 0.433635590 0.490069240 C4 C 0.982385950 0.407947310 0.475417110 C5 C 0.666903380 0.444741800 0.385598310 C6 C 0.963919500 0.392491480 0.414865900 C7 C 0.515100420 0.453090860 0.480349480 C8 C 0.891920860 0.402707220 0.368904690 C9 C 0.811874890 0.489409810 0.388102880 C10 C 0.610206330 0.464417700 0.493440280 C11 C 0.758734100 0.442355400 0.339901170 C12 C 0.839444780 0.428079190 0.383766570 C13 C 0.857622970 0.532124510 0.322858190 C14 C 0.857946060 0.443563290 0.444426580 C15 C 0.843791240 0.518314600 0.386036320 C16 C 0.685402030 0.460225690 0.446258150 C17 C 0.573256590 0.433488270 0.372274150 C18 C 0.806829350 0.487388600 0.264871620 C19 C 0.793371620 0.473926500 0.327441870 C20 C 0.839150140 0.516669610 0.262307030 C21 C 0.885452150 0.559973870 0.192221330 C22 C 0.905684890 0.576904380 0.258552580 C23 C 0.340449690 0.446493630 0.518430850 C24 C 0.320224640 0.429558990 0.452103010 C25 C 1.091304120 0.355051060 0.443986310 C26 C 1.111527690 0.371981090 0.510320430 N1 N 1.054661390 0.396985540 0.519665400 N2 N 1.018888590 0.367045090 0.402370300 N3 N 0.889676890 0.561211860 0.317901680 N4 N 0.853888450 0.531273660 0.200605010 N5 N 0.436690710 0.456692060 0.526179480 N6 N 0.400920340 0.426752950 0.408884100 O1 O 0.933591940 0.602143150 0.258436330 O2 O 0.896520070 0.571105970 0.136844190 O3 O 0.276392210 0.450522430 0.560587560 O4 O 0.239320710 0.419475960 0.439003970 O5 O 1.135822450 0.332838890 0.429580280 O6 O 1.172887840 0.363872320 0.551183180 H1 H 0.807268070 0.482978050 0.499047150 H2 H 0.943745080 0.445436690 0.537084110 H3 H 0.878197930 0.390578390 0.322175380 H4 H 0.623716170 0.476349130 0.540470990 H5 H 0.744369900 0.430336990 0.292819560 H6 H 0.858301920 0.530475100 0.432609510 H7 H 0.558177030 0.421491460 0.325557780 H8 H 0.792738470 0.475621580 0.217698320 H9 H 0.448896650 0.467807840 0.570129130 H10 H 0.386461610 0.415543300 0.365385710 H11 H 0.840856670 0.520395980 0.156446710 H12 H 0.903312810 0.572656240 0.361195730 H13 H 1.068810830 0.407908220 0.563601980 H14 H 1.006376790 0.355647130 0.358851590 #END data_TH5_00986 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 16.3524 _cell_length_b 16.3524 _cell_length_c 16.3524 _cell_angle_alpha 100.4362 _cell_angle_beta 100.4362 _cell_angle_gamma 100.4362 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.198016070 0.547842290 0.722175510 C2 C -0.034589200 0.638515360 0.699315840 C3 C 0.340890360 0.661364540 0.760477690 C4 C 0.395177890 0.732373910 0.818739650 C5 C 0.091399090 0.611670280 0.781630760 C6 C 0.372133560 0.766084130 0.894181700 C7 C -0.011547370 0.604802820 0.623874100 C8 C 0.294776640 0.728821960 0.911439330 C9 C 0.185562460 0.483569450 0.778530090 C10 C 0.063525370 0.574378890 0.627583660 C11 C 0.155366400 0.610230340 0.861796820 C12 C 0.241572690 0.658754980 0.853588320 C13 C 0.180957860 0.349349300 0.820157460 C14 C 0.264659500 0.624982770 0.778010720 C15 C 0.194804980 0.400172160 0.761442710 C16 C 0.114483830 0.577898660 0.706052770 C17 C 0.017415430 0.641839100 0.778549430 C18 C 0.148683540 0.467622820 0.912399740 C19 C 0.162473310 0.517339230 0.854107320 C20 C 0.157907780 0.383056860 0.895596530 C21 C 0.152092500 0.246288560 0.942039770 C22 C 0.177339870 0.209362440 0.859398030 C23 C -0.140345720 0.630879050 0.535494200 C24 C -0.165583530 0.667817590 0.618138770 C25 C 0.505578820 0.878374040 0.939682650 C26 C 0.530819740 0.841449830 0.857035470 N1 N 0.472711620 0.771473990 0.804173950 N2 N 0.428071440 0.836776530 0.950314690 N3 N 0.189415150 0.264917450 0.806056410 N4 N 0.144760460 0.330213300 0.952191780 N5 N -0.065175560 0.602747630 0.546474200 N6 N -0.109814590 0.668046330 0.692614690 O1 O 0.185906070 0.136840540 0.842662500 O2 O 0.139639810 0.204535020 0.994160430 O3 O -0.183474590 0.626913680 0.466061330 O4 O -0.229732930 0.694636350 0.617559510 O5 O 0.550608560 0.939472050 0.991400640 O6 O 0.596874580 0.871790230 0.839892850 H1 H 0.215932410 0.521629400 0.663512850 H2 H 0.359331190 0.635761740 0.702266060 H3 H 0.277538600 0.755413000 0.970025960 H4 H 0.080783300 0.548408120 0.568804270 H5 H 0.137444090 0.636443810 0.920455800 H6 H 0.212627150 0.373460730 0.703235840 H7 H -0.001004340 0.668056760 0.836570850 H8 H 0.130817850 0.493097950 0.970988570 H9 H -0.049371980 0.578576830 0.491450800 H10 H -0.127285560 0.692571550 0.746550180 H11 H 0.128088900 0.353665930 1.006946380 H12 H 0.206023710 0.239684380 0.751851740 H13 H 0.490211890 0.747850430 0.749958320 H14 H 0.412295270 0.861834030 1.005062090 #END data_TH5_00987 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.1857 _cell_length_b 13.378 _cell_length_c 22.0723 _cell_angle_alpha 90.0 _cell_angle_beta 111.3174 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.729555890 0.849037610 0.886956740 C2 C 0.795214050 0.875505960 0.708700300 C3 C 0.591902370 0.981305450 0.908988740 C4 C 0.480228670 1.025819420 0.888464710 C5 C 0.674009470 0.829942910 0.769392710 C6 C 0.391578630 0.993729060 0.830967440 C7 C 0.883865580 0.907592920 0.766196990 C8 C 0.414510640 0.917093560 0.793933140 C9 C 0.699177630 0.738439320 0.888518450 C10 C 0.867163300 0.900696820 0.825605750 C11 C 0.565490750 0.789647430 0.780545060 C12 C 0.524974840 0.873571420 0.814542500 C13 C 0.711502100 0.572733920 0.932821730 C14 C 0.613784380 0.905718420 0.872144400 C15 C 0.749615940 0.672336990 0.939234670 C16 C 0.762819920 0.862090090 0.826993210 C17 C 0.689764610 0.836485820 0.710549700 C18 C 0.572234690 0.608119260 0.824179120 C19 C 0.610370270 0.706289390 0.830916340 C20 C 0.622858350 0.540641210 0.875323200 C21 C 0.631403580 0.368339330 0.918301190 C22 C 0.728512000 0.403494680 0.981287460 C23 C 1.012961250 0.956039760 0.706329120 C24 C 0.915841310 0.920897800 0.643341970 C25 C 0.249774170 1.116045580 0.845088950 C26 C 0.346889920 1.151204720 0.908072310 N1 N 0.453529610 1.102281880 0.923772910 N2 N 0.281802780 1.040120220 0.812392430 N3 N 0.759380130 0.503067540 0.982441290 N4 N 0.587666900 0.440898350 0.871056880 N5 N 0.987331900 0.945908760 0.762080880 N6 N 0.815606580 0.883743910 0.650703010 O1 O 0.774241760 0.347622660 1.026403190 O2 O 0.596217140 0.283183990 0.910947080 O3 O 1.104981660 0.990038900 0.706714970 O4 O 0.926942270 0.925630610 0.591250590 O5 O 0.152522910 1.152557410 0.825806470 O6 O 0.330553110 1.217016010 0.941260160 H1 H 0.798489900 0.873989440 0.931664330 H2 H 0.659911360 1.006697490 0.953574130 H3 H 0.345271870 0.892807190 0.749498920 H4 H 0.936346030 0.925748770 0.869834500 H5 H 0.496562520 0.764696920 0.735834830 H6 H 0.818293130 0.696417570 0.983949070 H7 H 0.621698670 0.811852520 0.665761160 H8 H 0.503673010 0.582513100 0.779872630 H9 H 1.052154010 0.969376980 0.803199830 H10 H 0.752387310 0.860876710 0.608780700 H11 H 0.523732400 0.416625910 0.829830510 H12 H 0.823481220 0.525142940 1.024254970 H13 H 0.516667170 1.126262050 0.965396770 H14 H 0.216901380 1.017746430 0.770979310 #END data_TH5_00988 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 12.1052 _cell_length_b 21.3518 _cell_length_c 12.6155 _cell_angle_alpha 90.0 _cell_angle_beta 89.3634 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.010196070 0.727338550 0.353893560 C2 C -0.200521560 0.578922050 0.244406370 C3 C 0.222502830 0.708288040 0.346222400 C4 C 0.316159000 0.695134060 0.283854720 C5 C -0.076601270 0.665377810 0.214674010 C6 C 0.306150830 0.687182690 0.174080050 C7 C -0.190517300 0.586874270 0.354180130 C8 C 0.202475850 0.692375070 0.126558890 C9 C -0.036072930 0.785217040 0.298574070 C10 C -0.123017890 0.634451080 0.394184800 C11 C -0.008327480 0.712622310 0.150731780 C12 C 0.110467910 0.705365090 0.188703290 C13 C -0.107891800 0.889847320 0.283573780 C14 C 0.120494550 0.713332080 0.298676110 C15 C -0.066670870 0.841065030 0.346030890 C16 C -0.066576620 0.673343580 0.324646150 C17 C -0.143039420 0.618538700 0.174517440 C18 C -0.086709590 0.825152740 0.126370980 C19 C -0.046103330 0.777250840 0.188601190 C20 C -0.117907530 0.881894970 0.173800580 C21 C -0.192392240 0.989374230 0.153199610 C22 C -0.181424160 0.998084890 0.273452000 C23 C -0.317803750 0.498137930 0.389965520 C24 C -0.328755250 0.489422720 0.269710990 C25 C 0.507364150 0.668033700 0.153669520 C26 C 0.518326150 0.676739180 0.273924750 N1 N 0.420887820 0.689552610 0.327766280 N2 N 0.401501070 0.674148570 0.115118230 N3 N -0.139912200 0.947070930 0.327392290 N4 N -0.159318120 0.931664990 0.114745480 N5 N -0.249190760 0.546393920 0.420766870 N6 N -0.268578140 0.530992880 0.208120750 O1 O -0.207418970 1.046249760 0.317200730 O2 O -0.227505990 1.030285860 0.096762990 O3 O -0.366007870 0.464976280 0.452671790 O4 O -0.386072290 0.448995510 0.232229880 O5 O 0.586073840 0.656639480 0.097314690 O6 O 0.606166970 0.672591460 0.317760570 H1 H 0.017975260 0.733520750 0.439251610 H2 H 0.231151380 0.714361510 0.431131340 H3 H 0.195629770 0.686134780 0.041514170 H4 H -0.115841450 0.640207250 0.479298640 H5 H -0.016112890 0.706436570 0.065375050 H6 H -0.059248190 0.847702740 0.430938900 H7 H -0.151359000 0.611986070 0.089676650 H8 H -0.094794980 0.819477950 0.041326030 H9 H -0.242790290 0.551566240 0.500234570 H10 H -0.276619100 0.524677420 0.129045030 H11 H -0.167021830 0.926617110 0.035375000 H12 H -0.133163260 0.953505390 0.406565530 H13 H 0.429409460 0.695164490 0.406942550 H14 H 0.395571740 0.668283720 0.035749380 #END data_TH5_00989 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 24.3989 _cell_length_b 24.3989 _cell_length_c 18.6345 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.008082310 0.431081110 0.353698430 C2 C -0.075305090 0.578323130 0.288213740 C3 C -0.050231260 0.342242430 0.365890120 C4 C -0.084485160 0.303812700 0.332558340 C5 C -0.034558810 0.490483060 0.263951060 C6 C -0.097647310 0.309412700 0.259700030 C7 C -0.062141560 0.572724570 0.361071050 C8 C -0.076570740 0.353449080 0.220098000 C9 C 0.058469320 0.429917860 0.304971690 C10 C -0.035002400 0.525627070 0.385338900 C11 C -0.016277250 0.441445870 0.218858370 C12 C -0.042795500 0.391192290 0.253417420 C13 C 0.154081350 0.423887370 0.274496470 C14 C -0.029608660 0.385581530 0.326407090 C15 C 0.112451540 0.424126690 0.326296560 C16 C -0.021372610 0.484873630 0.336940310 C17 C -0.061342810 0.536830970 0.239544490 C18 C 0.086115250 0.435338430 0.180505950 C19 C 0.045283870 0.435530020 0.231981620 C20 C 0.140920070 0.429491160 0.201638770 C21 C 0.238856740 0.423530990 0.166815540 C22 C 0.253274510 0.417394260 0.246628240 C23 C -0.103515280 0.663012340 0.389487960 C24 C -0.117940150 0.669143220 0.309675620 C25 C -0.154842190 0.225398400 0.262636280 C26 C -0.140427040 0.219266330 0.342451250 N1 N -0.106373090 0.259383890 0.369877960 N2 N -0.131870930 0.270232090 0.228741990 N3 N 0.209137380 0.418175720 0.293088490 N4 N 0.183642010 0.429033260 0.151952330 N5 N -0.076812500 0.615013960 0.407580690 N6 N -0.102307700 0.625861370 0.266445530 O1 O 0.299980180 0.412268860 0.266931170 O2 O 0.273549790 0.423508370 0.120625150 O3 O -0.114843480 0.697852770 0.433031090 O4 O -0.141292030 0.709088180 0.286726330 O5 O -0.184216820 0.193160470 0.232041200 O6 O -0.157796400 0.181922690 0.378354850 H1 H 0.018316980 0.426728220 0.410351130 H2 H -0.040293470 0.337530090 0.422318170 H3 H -0.087013340 0.357407890 0.163727000 H4 H -0.025001820 0.521697030 0.441850580 H5 H -0.026513380 0.445802890 0.162206650 H6 H 0.123080060 0.419760960 0.382556480 H7 H -0.071718540 0.541570900 0.183255630 H8 H 0.076367110 0.439649480 0.123966170 H9 H -0.067574090 0.611553380 0.460353170 H10 H -0.112084570 0.630484250 0.213992970 H11 H 0.174771510 0.433037240 0.099137410 H12 H 0.219275660 0.414093200 0.345500380 H13 H -0.097238720 0.254802580 0.422535090 H14 H -0.141741370 0.273734450 0.176170660 #END data_TH5_00990 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.2891 _cell_length_b 24.2628 _cell_length_c 8.3188 _cell_angle_alpha 74.5744 _cell_angle_beta 100.2743 _cell_angle_gamma 118.4258 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.176527070 0.304956620 0.778431740 C2 C -0.057098740 0.132691960 0.592509800 C3 C 0.391525340 0.379290160 0.652644580 C4 C 0.457828330 0.417115610 0.510245630 C5 C 0.033193400 0.246671950 0.569078450 C6 C 0.394396850 0.423025540 0.353912110 C7 C 0.006328130 0.126781160 0.748844570 C8 C 0.264596640 0.391114690 0.339813380 C9 C 0.088641910 0.333687640 0.772922830 C10 C 0.083636170 0.181292600 0.815351360 C11 C 0.059132260 0.315893340 0.489102930 C12 C 0.199884210 0.353878300 0.480992040 C13 C -0.015578900 0.378476790 0.876743250 C14 C 0.263430300 0.347958750 0.637608660 C15 C 0.068694920 0.352938230 0.902567400 C16 C 0.096737420 0.240750830 0.725693970 C17 C -0.043289120 0.193120320 0.502512770 C18 C -0.058244000 0.364757960 0.589747300 C19 C 0.025091810 0.339606220 0.616308570 C20 C -0.079017060 0.384382750 0.720414450 C21 C -0.189402020 0.430833040 0.820106360 C22 C -0.119911540 0.424361160 0.991359620 C23 C -0.083796820 0.009013760 0.780330890 C24 C -0.153270560 0.015489560 0.609062940 C25 C 0.591811110 0.494572010 0.215304860 C26 C 0.661298080 0.488093700 0.386560410 N1 N 0.586969190 0.449695540 0.518451470 N2 N 0.464094700 0.461143190 0.215611610 N3 N -0.039108200 0.398605830 1.003146600 N4 N -0.162000980 0.410044230 0.700315700 N5 N -0.010144820 0.065739460 0.834004570 N6 N -0.133019650 0.077188630 0.531170310 O1 O -0.135299490 0.440726730 1.106943590 O2 O -0.262666100 0.452600780 0.793009420 O3 O -0.093332450 -0.042195880 0.861603990 O4 O -0.220674450 -0.030323650 0.547638740 O5 O 0.645631390 0.526682040 0.089805880 O6 O 0.773011020 0.514801150 0.403738230 H1 H 0.225847020 0.300359620 0.899993610 H2 H 0.441522860 0.375035200 0.773078470 H3 H 0.216390110 0.396007180 0.218208010 H4 H 0.132322820 0.176192130 0.936476860 H5 H 0.009807520 0.320485180 0.367542680 H6 H 0.117323500 0.348572530 1.024061800 H7 H -0.092809550 0.197170270 0.381602620 H8 H -0.107832970 0.369535010 0.469210720 H9 H 0.035055800 0.060716560 0.947057140 H10 H -0.179416700 0.080703800 0.418426860 H11 H -0.208497890 0.414608930 0.588112150 H12 H 0.006005300 0.394633250 1.116729560 H13 H 0.634064620 0.445878300 0.630497410 H14 H 0.419579450 0.465867970 0.101873200 #END data_TH5_00991 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.1664 _cell_length_b 10.7767 _cell_length_c 21.7466 _cell_angle_alpha 90.0 _cell_angle_beta 57.1576 _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 0.257523830 0.976431740 0.732024230 C2 C 0.117335060 1.072190200 0.960255580 C3 C 0.156450530 0.949233780 0.677062850 C4 C 0.094154520 1.002690250 0.661981920 C5 C 0.180303590 1.122938800 0.834008740 C6 C 0.065878650 1.126199020 0.681665210 C7 C 0.145613250 0.948683350 0.940572880 C8 C 0.099866890 1.196379010 0.716451940 C9 C 0.338283390 1.068200070 0.695429770 C10 C 0.191529080 0.912394680 0.867054200 C11 C 0.205192980 1.205011360 0.768453380 C12 C 0.161325310 1.142891940 0.731134470 C13 C 0.496729430 1.135521930 0.618671360 C14 C 0.189653740 1.019160700 0.711414250 C15 C 0.430973710 1.039814210 0.647532110 C16 C 0.208630980 0.999208090 0.814290470 C17 C 0.134943570 1.159543800 0.906441080 C18 C 0.374395820 1.286957170 0.686924360 C19 C 0.309957320 1.191932200 0.715150530 C20 C 0.468455220 1.259029640 0.638358160 C21 C 0.630450750 1.334204070 0.560153250 C22 C 0.661424280 1.198906230 0.538589260 C23 C 0.082048020 0.890598030 1.069783180 C24 C 0.051062310 1.025894310 1.091346010 C25 C -0.033904950 1.114990150 0.631652480 C26 C -0.002935420 0.979687880 0.610095480 N1 N 0.058583310 0.936335950 0.627484070 N2 N 0.003807530 1.175588210 0.665614260 N3 N 0.590998660 1.112011540 0.570193670 N4 N 0.536227410 1.351264230 0.608332320 N5 N 0.126655620 0.864922880 0.995906020 N6 N 0.071884320 1.104174170 1.034033340 O1 O 0.741775780 1.171154420 0.496928610 O2 O 0.684995700 1.419171310 0.536447780 O3 O 0.068161620 0.812692050 1.114540220 O4 O 0.011350820 1.060704110 1.154068410 O5 O -0.087471020 1.164279600 0.619612310 O6 O -0.030707010 0.916247970 0.580102130 H1 H 0.279510710 0.880394560 0.716720580 H2 H 0.177901900 0.853549910 0.661596180 H3 H 0.077536980 1.291910610 0.731462380 H4 H 0.213126500 0.816552170 0.852399610 H5 H 0.183203940 1.301046480 0.783762600 H6 H 0.453590630 0.944515000 0.631938890 H7 H 0.112766440 1.254919990 0.922259300 H8 H 0.353237930 1.382874940 0.701811690 H9 H 0.146663280 0.775400280 0.982527460 H10 H 0.051044540 1.193027350 1.049081930 H11 H 0.516859730 1.440899490 0.622037060 H12 H 0.612467450 1.023267080 0.555472650 H13 H 0.078358370 0.847030740 0.612952440 H14 H -0.017247480 1.264666270 0.679502380 #END data_TH5_00992 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.181 _cell_length_b 11.8486 _cell_length_c 16.109 _cell_angle_alpha 90.0 _cell_angle_beta 57.6617 _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 0.218792580 0.992859120 0.605183830 C2 C 0.173376800 1.051707380 0.372456450 C3 C 0.364044990 1.067298260 0.580120620 C4 C 0.417872010 1.160166670 0.563927340 C5 C 0.178636540 1.112310890 0.511705740 C6 C 0.391872180 1.268747130 0.555548510 C7 C 0.199373330 0.943126590 0.380836590 C8 C 0.312019640 1.284572170 0.563351130 C9 C 0.133247030 1.029634390 0.697058630 C10 C 0.215052190 0.919286710 0.455247440 C11 C 0.170673880 1.193810380 0.589676120 C12 C 0.259294010 1.192448540 0.579331010 C13 C 0.005924930 1.013812740 0.860072640 C14 C 0.285340060 1.083672100 0.587726990 C15 C 0.083128370 0.967495150 0.782064960 C16 C 0.204682130 1.003534640 0.520099770 C17 C 0.163028870 1.136566140 0.438479170 C18 C 0.031095990 1.184761760 0.765296140 C19 C 0.107198010 1.138409650 0.688663810 C20 C -0.020078540 1.122389470 0.851692030 C21 C -0.152529010 1.111167900 1.019332740 C22 C -0.124044910 0.992225130 1.028511970 C23 C 0.195149560 0.875568770 0.237706070 C24 C 0.166678760 0.994519180 0.228520140 C25 C 0.527278530 1.352673180 0.530594560 C26 C 0.555763400 1.233726100 0.539765460 N1 N 0.497830140 1.148346640 0.555678500 N2 N 0.447466180 1.358681540 0.539445700 N3 N -0.046973520 0.954797360 0.947346600 N4 N -0.097347750 1.165125310 0.931110400 N5 N 0.208853820 0.861314900 0.313564490 N6 N 0.158487670 1.071647390 0.297336290 O1 O -0.166361160 0.935903940 1.101721880 O2 O -0.218567190 1.153946450 1.084901570 O3 O 0.204742530 0.800259270 0.182274660 O4 O 0.152562370 1.018314370 0.165428560 O5 O 0.571847380 1.434733020 0.516607700 O6 O 0.624068130 1.216685160 0.533409130 H1 H 0.239008030 0.908428830 0.611698030 H2 H 0.384780440 0.983597630 0.586500380 H3 H 0.292504630 1.368976620 0.556753360 H4 H 0.235155020 0.834955170 0.461090910 H5 H 0.150457530 1.278237750 0.583156170 H6 H 0.102671880 0.883371450 0.789302960 H7 H 0.142876430 1.220339800 0.431352870 H8 H 0.010379890 1.268738210 0.759558280 H9 H 0.227588050 0.782503030 0.318697450 H10 H 0.139682390 1.149658500 0.290362140 H11 H -0.116967500 1.243428910 0.926141080 H12 H -0.029042580 0.876281600 0.954476100 H13 H 0.517490100 1.070441550 0.561556430 H14 H 0.429571960 1.437597270 0.533233700 #END data_TH5_00993 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.6774 _cell_length_b 33.7594 _cell_length_c 13.8499 _cell_angle_alpha 90.0 _cell_angle_beta 83.1401 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.228724580 0.600136590 0.917172890 C2 C 0.278539400 0.712709640 0.772867190 C3 C 0.303540220 0.591340120 1.082870520 C4 C 0.303646590 0.604208650 1.179046270 C5 C 0.188648710 0.670213840 0.895659220 C6 C 0.238668180 0.635888540 1.214335390 C7 C 0.343515110 0.681029950 0.737575540 C8 C 0.173518170 0.654733760 1.153484920 C9 C 0.110687110 0.592165060 0.912843700 C10 C 0.330744160 0.643730880 0.781812040 C11 C 0.108468310 0.658767440 0.982481930 C12 C 0.173904790 0.641844720 1.058659130 C13 C -0.043901420 0.555607050 0.879870310 C14 C 0.238999040 0.610107040 1.023306850 C15 C 0.066541260 0.558198990 0.878852220 C16 C 0.253743460 0.638477060 0.860305480 C17 C 0.200720310 0.707124700 0.852432340 C18 C -0.063482400 0.621592490 0.949456100 C19 C 0.045590860 0.623902740 0.948193190 C20 C -0.108879680 0.587287710 0.915152750 C21 C -0.271265600 0.551086010 0.882826910 C22 C -0.200084360 0.516381770 0.844173270 C23 C 0.439198370 0.723349120 0.609337800 C24 C 0.368025630 0.758054420 0.648004540 C25 C 0.302288560 0.631298940 1.376510990 C26 C 0.373476250 0.596596870 1.337850600 N1 N 0.367184240 0.586337010 1.242115670 N2 N 0.241314050 0.647705640 1.310475430 N3 N -0.092459680 0.522056880 0.846463640 N4 N -0.218331940 0.583427790 0.914807650 N5 N 0.419889630 0.687927630 0.658275600 N6 N 0.294016950 0.749294520 0.726634590 O1 O -0.236205680 0.486353470 0.814024650 O2 O -0.366689360 0.549967280 0.884897010 O3 O 0.507065600 0.726989410 0.540967690 O4 O 0.376605490 0.790609760 0.611856630 O5 O 0.300206820 0.643242600 1.458876460 O6 O 0.430711770 0.579631540 1.388003630 H1 H 0.279250090 0.575503620 0.889730590 H2 H 0.354135610 0.566788440 1.056270640 H3 H 0.123517830 0.679230560 1.181519290 H4 H 0.381459060 0.619403480 0.753928840 H5 H 0.057946270 0.683402230 1.009918260 H6 H 0.116130240 0.533506240 0.851387740 H7 H 0.150832540 0.731843940 0.879183500 H8 H -0.114493810 0.645948700 0.976615310 H9 H 0.467402100 0.665331480 0.631975170 H10 H 0.247691760 0.772453010 0.751310360 H11 H -0.266279850 0.606062150 0.940071920 H12 H -0.046560210 0.498937940 0.820759440 H13 H 0.414548150 0.563424630 1.217659980 H14 H 0.194823380 0.670544260 1.336991010 #END data_TH5_00994 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 24.635 _cell_length_b 20.9006 _cell_length_c 11.7286 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.185914870 0.247064120 0.757340420 C2 C 0.090252160 0.094952960 0.612804690 C3 C 0.212176200 0.341758410 0.624194310 C4 C 0.194622450 0.391841990 0.553848590 C5 C 0.100516240 0.200860670 0.690126840 C6 C 0.138977480 0.402905330 0.538478610 C7 C 0.145896170 0.083888300 0.628177860 C8 C 0.100828190 0.363895550 0.593435300 C9 C 0.156376590 0.262018580 0.868816980 C10 C 0.178949640 0.131747770 0.674865190 C11 C 0.082931580 0.267538370 0.728894700 C12 C 0.118504720 0.314568810 0.662710490 C13 C 0.146212100 0.279539460 1.070392730 C14 C 0.174250280 0.303486290 0.678110070 C15 C 0.179163360 0.265173760 0.976435450 C16 C 0.156261080 0.189776740 0.705525350 C17 C 0.067600610 0.153888530 0.644104280 C18 C 0.067815440 0.287304920 0.945683440 C19 C 0.100630500 0.273099660 0.853420490 C20 C 0.090566650 0.290598420 1.055024900 C21 C 0.077486360 0.309183240 1.262080350 C22 C 0.138443200 0.297066340 1.278915670 C23 C 0.137918200 -0.025802880 0.549218330 C24 C 0.076962420 -0.013679750 0.532367580 C25 C 0.157372540 0.494486170 0.409645840 C26 C 0.218329510 0.482363390 0.426475970 N1 N 0.231137200 0.431821780 0.497516930 N2 N 0.123345510 0.453252540 0.467741140 N3 N 0.167115120 0.283310310 1.180659040 N4 N 0.059321070 0.304730730 1.150889510 N5 N 0.166695620 0.024561310 0.595840570 N6 N 0.058905000 0.045992860 0.566070010 O1 O 0.159529940 0.299472440 1.371730020 O2 O 0.047791450 0.321695130 1.340865800 O3 O 0.158918000 -0.075930530 0.523344570 O4 O 0.047179550 -0.053704190 0.492442130 O5 O 0.140671970 0.537121690 0.349715350 O6 O 0.252414470 0.514894850 0.380558000 H1 H 0.229182530 0.238459870 0.769292170 H2 H 0.255345260 0.333602120 0.635523340 H3 H 0.057847230 0.372866010 0.580962940 H4 H 0.221977220 0.122695370 0.686405790 H5 H 0.039663380 0.276137720 0.716940310 H6 H 0.222192530 0.256693490 0.989259910 H7 H 0.024477830 0.161964690 0.631852030 H8 H 0.024693010 0.295945390 0.934715020 H9 H 0.206809480 0.015869380 0.606435230 H10 H 0.018654560 0.053283690 0.554453850 H11 H 0.019071010 0.312835960 1.141127590 H12 H 0.207230780 0.275435540 1.193093830 H13 H 0.271455500 0.424412080 0.507778660 H14 H 0.083298090 0.461826570 0.455814250 #END data_TH5_00995 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 33.5068 _cell_length_b 44.282 _cell_length_c 7.2038 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.349870010 0.390444990 0.571845550 C2 C 0.373777090 0.304506240 0.315470710 C3 C 0.409384560 0.418130790 0.729791060 C4 C 0.447312970 0.431088590 0.710594320 C5 C 0.375788710 0.358797670 0.321141660 C6 C 0.466298670 0.431181500 0.537193730 C7 C 0.354790290 0.304413070 0.488866500 C8 C 0.447376360 0.418315900 0.382810350 C9 C 0.326093790 0.407268370 0.423178140 C10 C 0.346293250 0.331741910 0.578599870 C11 C 0.385007040 0.390616530 0.250929590 C12 C 0.409943490 0.405574000 0.402988000 C13 C 0.271721480 0.435935460 0.294772910 C14 C 0.390923150 0.405481480 0.576701260 C15 C 0.289644710 0.421434430 0.446231390 C16 C 0.356768470 0.358704380 0.494852960 C17 C 0.384286790 0.331928310 0.231617020 C18 C 0.327632840 0.421617740 0.099247030 C19 C 0.345112940 0.407360580 0.249461570 C20 C 0.290705480 0.436026700 0.121369370 C21 C 0.235551310 0.465582910 -0.019096030 C22 C 0.214754480 0.465482040 0.170858530 C23 C 0.351820100 0.248446060 0.491117380 C24 C 0.372622990 0.248548020 0.301174250 C25 C 0.525317760 0.457572990 0.667104960 C26 C 0.504520940 0.457469030 0.857061850 N1 N 0.467240190 0.444134080 0.860383740 N2 N 0.504018520 0.444313660 0.524484790 N3 N 0.235018770 0.450549150 0.310456680 N4 N 0.271793000 0.450724830 -0.025453910 N5 N 0.344874290 0.276611690 0.567134750 N6 N 0.381651010 0.276792220 0.231236860 O1 O 0.182942130 0.477641550 0.195398430 O2 O 0.221068440 0.477831000 -0.152799780 O3 O 0.342297680 0.225296100 0.567742010 O4 O 0.380436490 0.225483010 0.219562630 O5 O 0.557981500 0.468504210 0.645045580 O6 O 0.519859830 0.468310880 0.993266800 H1 H 0.335106750 0.390372050 0.706675620 H2 H 0.394946560 0.418177590 0.864637080 H3 H 0.462333410 0.418505260 0.249198520 H4 H 0.331587380 0.331419590 0.712803890 H5 H 0.399769940 0.390687050 0.116098600 H6 H 0.274698610 0.421495770 0.579874480 H7 H 0.398973920 0.331750250 0.097358250 H8 H 0.342077950 0.421819890 -0.035577410 H9 H 0.331148400 0.276185220 0.692307720 H10 H 0.395350040 0.276500550 0.105985630 H11 H 0.285142350 0.450982030 -0.151522570 H12 H 0.220947900 0.450671290 0.434823810 H13 H 0.453906300 0.444232610 0.986496220 H14 H 0.518103360 0.444549720 0.400157890 #END data_TH5_00996 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 34.1529 _cell_length_b 12.4212 _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 0.636219350 0.226976410 0.493878320 C2 C 0.588345680 -0.093073980 0.512415350 C3 C 0.708529620 0.246074030 0.433050800 C4 C 0.736266800 0.228243160 0.355086190 C5 C 0.608483580 0.063896940 0.417370850 C6 C 0.725083500 0.178349530 0.262471630 C7 C 0.599527460 -0.043180230 0.605029870 C8 C 0.686151710 0.146231710 0.247726210 C9 C 0.604562590 0.289400190 0.435689530 C10 C 0.615284790 0.060965330 0.603504910 C11 C 0.615521920 0.134636330 0.322475650 C12 C 0.658964950 0.164133400 0.325077770 C13 C 0.558574700 0.432163510 0.403368000 C14 C 0.670168310 0.214119200 0.417858900 C15 C 0.587356600 0.385127230 0.465977360 C16 C 0.619686470 0.113880090 0.510152390 C17 C 0.592908190 -0.038875920 0.418175060 C18 C 0.564975040 0.285284300 0.280659140 C19 C 0.593357840 0.239414710 0.342909150 C20 C 0.547389260 0.382266950 0.310757340 C21 C 0.499466510 0.527093120 0.273101230 C22 C 0.511718680 0.581750660 0.374554110 C23 C 0.579284830 -0.202639220 0.707337240 C24 C 0.567038790 -0.257300570 0.605879380 C25 C 0.792695610 0.190543840 0.193445060 C26 C 0.804947100 0.245192640 0.294904210 N1 N 0.775306940 0.258855110 0.366436190 N2 N 0.753643780 0.162202790 0.187029930 N3 N 0.540309210 0.528556540 0.430280870 N4 N 0.518640310 0.431896980 0.250881950 N5 N 0.594465970 -0.100080160 0.696976610 N6 N 0.572802170 -0.196727320 0.517571130 O1 O 0.497253130 0.665301370 0.403092770 O2 O 0.474798730 0.565117860 0.217110010 O3 O 0.575802720 -0.246690010 0.790020690 O4 O 0.553358750 -0.346895990 0.604034040 O5 O 0.815732760 0.173769700 0.124515310 O6 O 0.838192280 0.273938500 0.310508130 H1 H 0.644914390 0.265770820 0.565894140 H2 H 0.717490680 0.284765290 0.504454360 H3 H 0.677799450 0.107672080 0.175744770 H4 H 0.623849170 0.098863850 0.675636190 H5 H 0.606825710 0.095835240 0.250464140 H6 H 0.595803680 0.424410120 0.537519850 H7 H 0.584157710 -0.078221150 0.346919030 H8 H 0.556104240 0.247315190 0.208820660 H9 H 0.602405760 -0.065087080 0.764485710 H10 H 0.564595370 -0.233796760 0.451318280 H11 H 0.510259460 0.396814450 0.183788390 H12 H 0.548079750 0.565530780 0.496948350 H13 H 0.783822230 0.294963900 0.432906760 H14 H 0.746006970 0.126263610 0.119735590 #END data_TH5_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 27.3116 _cell_length_b 11.7909 _cell_length_c 19.3914 _cell_angle_alpha 90.0 _cell_angle_beta 103.5358 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.354235630 0.420094640 0.581819690 C2 C 0.503303940 0.563709410 0.630666850 C3 C 0.338351710 0.244361230 0.498325320 C4 C 0.350991750 0.132148120 0.486166940 C5 C 0.442956090 0.422266930 0.644863370 C6 C 0.388414030 0.075651510 0.536185600 C7 C 0.465881940 0.620208490 0.580650480 C8 C 0.413236410 0.131309960 0.598413700 C9 C 0.341852780 0.410813770 0.654514560 C10 C 0.416704440 0.577192720 0.562749090 C11 C 0.423494140 0.315536660 0.674390200 C12 C 0.400529310 0.242063210 0.609990860 C13 C 0.293601720 0.435897540 0.742482460 C14 C 0.363038660 0.298661140 0.559882430 C15 C 0.299218090 0.451498660 0.673112780 C16 C 0.405466650 0.478866380 0.594755330 C17 C 0.491589120 0.464134440 0.662837590 C18 C 0.374102990 0.338459120 0.773204120 C19 C 0.379343500 0.354218730 0.704624790 C20 C 0.331025230 0.379408330 0.792502650 C21 C 0.283038630 0.402608210 0.885515330 C22 C 0.242043620 0.464493310 0.830721010 C23 C 0.526333580 0.768663600 0.563687710 C24 C 0.567329610 0.706764570 0.618474600 C25 C 0.377758300 -0.098619180 0.462532020 C26 C 0.336766420 -0.036726070 0.407735880 N1 N 0.327284290 0.073518450 0.425014810 N2 N 0.399776850 -0.035922940 0.521906780 N3 N 0.251379700 0.475217230 0.763995880 N4 N 0.323875690 0.365792890 0.860893240 N5 N 0.479218910 0.718971140 0.549979000 N6 N 0.551709240 0.609530700 0.646871890 O1 O 0.204415780 0.500969050 0.845318500 O2 O 0.279559890 0.387509340 0.945758530 O3 O 0.534953460 0.854641570 0.534853690 O4 O 0.610105680 0.741164710 0.635278570 O5 O 0.389706850 -0.195236500 0.453950650 O6 O 0.314566700 -0.081774020 0.353498380 H1 H 0.325137740 0.464027550 0.542927170 H2 H 0.309326180 0.287328180 0.459267180 H3 H 0.442150260 0.086809370 0.636792860 H4 H 0.388014190 0.621578670 0.523963750 H5 H 0.452594630 0.271610560 0.713282500 H6 H 0.270025880 0.495343290 0.634796390 H7 H 0.520835770 0.421052250 0.701493100 H8 H 0.402851070 0.294847470 0.812330220 H9 H 0.452594110 0.760709530 0.513769140 H10 H 0.579132570 0.569663410 0.682895290 H11 H 0.350579230 0.325161850 0.897596490 H12 H 0.224036710 0.516184110 0.728458780 H13 H 0.300185820 0.113218760 0.388400830 H14 H 0.426721730 -0.077824170 0.557536140 #END data_TH5_00998 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.5883 _cell_length_b 15.459 _cell_length_c 20.1412 _cell_angle_alpha 90.0 _cell_angle_beta 53.8738 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.233252230 0.236981230 0.335417020 C2 C 0.156608840 0.319336730 0.564151070 C3 C 0.049524660 0.150137810 0.342672180 C4 C -0.080265230 0.148069280 0.367162370 C5 C 0.130844810 0.331976470 0.455323640 C6 C -0.162594530 0.219843620 0.406548460 C7 C 0.238941220 0.247564920 0.524764520 C8 C -0.115221380 0.293760270 0.421487740 C9 C 0.286115860 0.318915930 0.282877230 C10 C 0.267195680 0.217979040 0.450158580 C11 C 0.080884500 0.369815400 0.408310230 C12 C 0.013003910 0.295253820 0.397116500 C13 C 0.436065080 0.406912930 0.164603780 C14 C 0.095482820 0.223350380 0.357657730 C15 C 0.401622460 0.326649460 0.204546130 C16 C 0.213323410 0.260073650 0.415866710 C17 C 0.102443340 0.361602200 0.528973950 C18 C 0.236888580 0.470274480 0.283360920 C19 C 0.203640550 0.390821250 0.322335360 C20 C 0.353741520 0.478688780 0.203991340 C21 C 0.504442820 0.572749510 0.083919260 C22 C 0.594627080 0.494122860 0.040773050 C23 C 0.269375380 0.231188750 0.635089700 C24 C 0.179172450 0.309808180 0.678240630 C25 C -0.347617010 0.145594530 0.418211140 C26 C -0.257431410 0.066965890 0.375071050 N1 N -0.131508760 0.075912690 0.353556650 N2 N -0.290992970 0.214948330 0.429854120 N3 N 0.551341200 0.418237040 0.085660660 N4 N 0.391870270 0.557278420 0.161961760 N5 N 0.290652940 0.207505600 0.561968410 N6 N 0.131173690 0.346541670 0.638261770 O1 O 0.696046850 0.498797000 -0.027554980 O2 O 0.530717570 0.642924050 0.051531170 O3 O 0.317907690 0.193098060 0.663440310 O4 O 0.152541120 0.337210920 0.742546310 O5 O -0.459972750 0.146266530 0.440242360 O6 O -0.294654230 0.002126060 0.361168190 H1 H 0.297271000 0.181172130 0.304792360 H2 H 0.112448930 0.094231170 0.312224410 H3 H -0.179763230 0.348973340 0.452021860 H4 H 0.331044950 0.162359790 0.420171940 H5 H 0.016867710 0.425624340 0.438939440 H6 H 0.466040680 0.271491830 0.173511160 H7 H 0.038831890 0.417106180 0.559963520 H8 H 0.173852490 0.526241910 0.313307260 H9 H 0.350282960 0.155595790 0.534244350 H10 H 0.071884940 0.398285880 0.667425230 H11 H 0.333413020 0.609692190 0.189618930 H12 H 0.611789010 0.366989590 0.056435930 H13 H -0.073226880 0.023577830 0.325188780 H14 H -0.351612700 0.266277630 0.458361510 #END data_TH5_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 22.2091 _cell_length_b 22.2091 _cell_length_c 23.9167 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.108180710 0.114307090 0.305318900 C2 C 0.082424500 0.149170840 0.310531140 C3 C -0.142549600 0.002373860 0.300788100 C4 C -0.142611920 -0.054583560 0.325989520 C5 C -0.010986030 0.119190110 0.353148390 C6 C -0.112814530 -0.063452190 0.376998910 C7 C 0.052627540 0.158041620 0.259522540 C8 C -0.082922170 -0.015373260 0.402859240 C9 C -0.132829310 0.153975110 0.352268000 C10 C -0.009401160 0.147366920 0.255455820 C11 C -0.053033460 0.097894190 0.399722610 C12 C -0.083082440 0.040693030 0.377697170 C13 C -0.196508740 0.228174630 0.395528200 C14 C -0.112934740 0.049577970 0.326596150 C15 C -0.179300220 0.195194040 0.348207290 C16 C -0.040836740 0.128075480 0.302047290 C17 C 0.050225200 0.129617000 0.357529000 C18 C -0.119671210 0.177453280 0.450277000 C19 C -0.102976740 0.145092310 0.403369360 C20 C -0.166709020 0.219309470 0.446536590 C21 C -0.230957330 0.295371470 0.493516400 C22 C -0.263600210 0.305084420 0.437638400 C23 C 0.147516790 0.189373420 0.213209100 C24 C 0.180159730 0.179650360 0.269086480 C25 C -0.141995250 -0.171239080 0.378752370 C26 C -0.174633080 -0.161524880 0.322871270 N1 N -0.171755090 -0.103679730 0.301751370 N2 N -0.114032740 -0.120860090 0.400562870 N3 N -0.243042930 0.270268120 0.393720790 N4 N -0.185314690 0.253096530 0.492531210 N5 N 0.086437880 0.177521970 0.213856110 N6 N 0.144157610 0.160343280 0.312667680 O1 O -0.304312820 0.340714770 0.432755520 O2 O -0.244481900 0.322901920 0.535188060 O3 O 0.173685750 0.206193340 0.171816380 O4 O 0.233525550 0.188362510 0.274245070 O5 O -0.141021220 -0.219621680 0.401741540 O6 O -0.200845610 -0.201815670 0.299300930 H1 H -0.131349250 0.121204300 0.265655100 H2 H -0.165754280 0.008760190 0.261299360 H3 H -0.059991670 -0.022718730 0.442342300 H4 H -0.032036490 0.154370000 0.215772750 H5 H -0.029860830 0.090998770 0.439384620 H6 H -0.202661780 0.202398300 0.308920090 H7 H 0.073721620 0.122890780 0.396819890 H8 H -0.096895490 0.170932860 0.489961800 H9 H 0.065538140 0.184128850 0.176739910 H10 H 0.166293150 0.154133660 0.349220970 H11 H -0.164219580 0.247184520 0.529653280 H12 H -0.264981510 0.277165050 0.357171290 H13 H -0.193461820 -0.097968000 0.264907360 H14 H -0.092710410 -0.127956070 0.437392990 #END data_TH5_01000 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.391 _cell_length_b 18.6124 _cell_length_c 20.0552 _cell_angle_alpha 90.0 _cell_angle_beta 79.8233 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.554588130 0.254684760 0.219334270 C2 C 0.839640620 0.062179200 0.141839110 C3 C 0.349535340 0.248079690 0.338858840 C4 C 0.338697850 0.234867270 0.408236590 C5 C 0.802326300 0.166595640 0.213637820 C6 C 0.497040600 0.215971430 0.433692790 C7 C 0.681303380 0.081075650 0.116380990 C8 C 0.666384740 0.210266090 0.389797660 C9 C 0.704472310 0.312142940 0.206391280 C10 C 0.583158180 0.143191930 0.139831190 C11 C 0.847636560 0.219713220 0.266445780 C12 C 0.675849910 0.223395370 0.321394190 C13 C 0.845867040 0.423979370 0.165830670 C14 C 0.517221600 0.242326790 0.295892200 C15 C 0.695387990 0.377036520 0.173554730 C16 C 0.643700260 0.185525480 0.188135000 C17 C 0.900007920 0.105379100 0.190774050 C18 C 1.012244120 0.339223140 0.224486090 C19 C 0.863104750 0.293212140 0.231891180 C20 C 1.004214610 0.405081970 0.191282350 C21 C 1.157361530 0.519477900 0.150672230 C22 C 0.983901040 0.540178040 0.122788860 C23 C 0.712378990 -0.025662350 0.041169300 C24 C 0.885824130 -0.046366600 0.069062600 C25 C 0.320422140 0.207376810 0.550683290 C26 C 0.146961090 0.228070890 0.522796060 N1 N 0.173153550 0.239908450 0.453733610 N2 N 0.479883360 0.203303380 0.503045890 N3 N 0.843886080 0.490020850 0.133155870 N4 N 1.150631890 0.453412340 0.182457400 N5 N 0.626262350 0.036535520 0.067755580 N6 N 0.932991530 -0.000066050 0.117066830 O1 O 0.971766100 0.596408530 0.093900920 O2 O 1.289724490 0.558468260 0.145024810 O3 O 0.656093270 -0.061478740 -0.001010260 O4 O 0.974027330 -0.099436780 0.050128050 O5 O 0.316622290 0.195559910 0.610102630 O6 O -0.001359150 0.233487820 0.558980450 H1 H 0.431467320 0.269376820 0.199538600 H2 H 0.226140130 0.262675080 0.319670370 H3 H 0.788134750 0.195602970 0.410020790 H4 H 0.460756250 0.157337410 0.119794750 H5 H 0.970759880 0.205016800 0.286237840 H6 H 0.573459750 0.392180120 0.153665470 H7 H 1.022756310 0.090271500 0.210148460 H8 H 1.135473810 0.325108730 0.244000800 H9 H 0.512173840 0.049492110 0.048894160 H10 H 1.047576930 -0.014403510 0.134978150 H11 H 1.265913100 0.440508980 0.200570800 H12 H 0.730479420 0.504406230 0.114502890 H13 H 0.057619980 0.253493670 0.436093880 H14 H 0.593040670 0.189606200 0.522173600 #END data_TH5_01001 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 21.3455 _cell_length_b 15.0722 _cell_length_c 20.5679 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.203704910 0.915084320 0.937967490 C2 C 0.060550820 1.112526840 0.966386450 C3 C 0.174610150 0.775891380 0.869429820 C4 C 0.154125900 0.741816950 0.809714940 C5 C 0.139240410 1.039806340 0.901822260 C6 C 0.141234080 0.799406740 0.757896510 C7 C 0.073443620 1.054940090 1.018205540 C8 C 0.148811140 0.891131070 0.765739380 C9 C 0.260583320 0.969964850 0.917430870 C10 C 0.119579590 0.989419310 1.011610850 C11 C 0.179845340 1.021667530 0.842066750 C12 C 0.169045410 0.924200840 0.824840690 C13 C 0.367084420 1.022026530 0.919884960 C14 C 0.181961750 0.866506780 0.876752370 C15 C 0.319829170 0.966975290 0.944558780 C16 C 0.152155580 0.982113980 0.953734360 C17 C 0.093780750 1.104657070 0.907916680 C18 C 0.294031570 1.082221210 0.840873810 C19 C 0.247667950 1.027661440 0.865520260 C20 C 0.354192030 1.079620780 0.868069800 C21 C 0.463367780 1.135971930 0.868169330 C22 C 0.477490220 1.072882190 0.924932180 C23 C -0.007055360 1.127216960 1.087187730 C24 C -0.021183210 1.190296620 1.030419110 C25 C 0.111919980 0.673576230 0.686376780 C26 C 0.126037710 0.610489460 0.743143610 N1 N 0.145934400 0.651056700 0.799747610 N2 N 0.120960020 0.762615490 0.699368490 N3 N 0.427581530 1.021629850 0.945442760 N4 N 0.402606230 1.133201060 0.845070550 N5 N 0.039246600 1.065163200 1.075471970 N6 N 0.014275330 1.176721420 0.975093680 O1 O 0.528707530 1.068738500 0.949640970 O2 O 0.502822230 1.184377070 0.845581130 O3 O -0.034657900 1.131926410 1.138300520 O4 O -0.060561220 1.247552180 1.034233460 O5 O 0.094171790 0.646766050 0.634224980 O6 O 0.120045370 0.531119990 0.738288460 H1 H 0.213728820 0.870305910 0.978261190 H2 H 0.184463640 0.730736470 0.909233750 H3 H 0.138702070 0.935136960 0.725318190 H4 H 0.129195970 0.945173970 1.052021170 H5 H 0.169818250 1.066449630 0.801776100 H6 H 0.330299650 0.922630430 0.984680980 H7 H 0.083439480 1.149573780 0.868101210 H8 H 0.284541370 1.127045890 0.800775320 H9 H 0.048038220 1.024061850 1.113320340 H10 H 0.004443280 1.218786170 0.938099030 H11 H 0.394003140 1.175133500 0.807667540 H12 H 0.437596210 0.980388630 0.982880040 H13 H 0.155050370 0.608643520 0.836726320 H14 H 0.111463650 0.803375290 0.661504990 #END data_TH5_01002 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 13.8008 _cell_length_b 37.3338 _cell_length_c 12.3659 _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 0.038346390 0.878774500 0.792108870 C2 C 0.005360920 0.924912960 1.109049760 C3 C -0.098169540 0.836266540 0.724150510 C4 C -0.196343960 0.831859290 0.698492030 C5 C -0.031817750 0.921718360 0.919250190 C6 C -0.260762580 0.860650860 0.709731990 C7 C 0.069781710 0.896122540 1.097810220 C8 C -0.227074780 0.893879360 0.746645250 C9 C 0.065824970 0.910958210 0.722114920 C10 C 0.083307730 0.880087010 0.996476530 C11 C -0.080873770 0.932059680 0.812912230 C12 C -0.130067240 0.897995970 0.771792550 C13 C 0.159433820 0.945090670 0.594418930 C14 C -0.065531810 0.869152570 0.760530160 C15 C 0.144444200 0.913481960 0.653186130 C16 C 0.032717660 0.892875310 0.907990560 C17 C -0.045602550 0.937699840 1.018967660 C18 C 0.015548190 0.971096240 0.675685340 C19 C 0.001292140 0.939802500 0.733377790 C20 C 0.095019810 0.973883180 0.605663920 C21 C 0.188487130 1.010411590 0.474556560 C22 C 0.259051880 0.978871090 0.462241100 C23 C 0.111136260 0.898073190 1.292922190 C24 C 0.040558120 0.929610280 1.305236910 C25 C -0.398621220 0.823554120 0.646341550 C26 C -0.328054370 0.792013280 0.634036900 N1 N -0.233011500 0.799287310 0.661513560 N2 N -0.357799780 0.855060100 0.683288490 N3 N 0.237504990 0.949036580 0.523858210 N4 N 0.112727230 1.004812510 0.545644800 N5 N 0.118945170 0.884278800 1.189588520 N6 N -0.005839840 0.940051700 1.211359290 O1 O 0.328312410 0.980249400 0.402755730 O2 O 0.198949870 1.038064010 0.425317090 O3 O 0.156351700 0.886311780 1.368575290 O4 O 0.026963880 0.944120400 1.391151890 O5 O -0.483676540 0.820805050 0.625100260 O6 O -0.354319650 0.762985310 0.602554740 H1 H 0.088438000 0.856387370 0.783371170 H2 H -0.048903970 0.813807400 0.715160690 H3 H -0.277544450 0.915994900 0.755062360 H4 H 0.133345220 0.857814000 0.988651130 H5 H -0.130963170 0.954447130 0.821658230 H6 H 0.194739020 0.891350370 0.643893380 H7 H -0.095297170 0.960002790 1.028542230 H8 H -0.033883460 0.993542000 0.683803760 H9 H 0.165714720 0.863510550 1.182726980 H10 H -0.052117370 0.960862870 1.220731250 H11 H 0.066829970 1.025830030 0.552914550 H12 H 0.284645410 0.928471570 0.514897640 H13 H -0.187362340 0.778247140 0.653001280 H14 H -0.405186790 0.875603360 0.690997150 #END data_TH5_01003 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.3404 _cell_length_b 14.3782 _cell_length_c 43.2066 _cell_angle_alpha 90.0 _cell_angle_beta 25.0031 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.472566100 0.281417430 0.440119090 C2 C -0.014198330 0.363296580 0.490398950 C3 C 0.376235120 0.352715000 0.519189430 C4 C 0.200737030 0.364194120 0.588872260 C5 C 0.073444130 0.275048650 0.513811620 C6 C -0.043029050 0.323514650 0.650120840 C7 C 0.229568310 0.403973650 0.429149330 C8 C -0.111554460 0.271316120 0.641750960 C9 C 0.482618220 0.175558910 0.434476650 C10 C 0.395885010 0.379857360 0.410269890 C11 C 0.021423490 0.206131630 0.553472620 C12 C 0.062820790 0.260338600 0.572779670 C13 C 0.676333440 0.024178430 0.380472320 C14 C 0.307029350 0.301090030 0.511420180 C15 C 0.700551150 0.120852620 0.377076430 C16 C 0.317649180 0.315800820 0.452452340 C17 C -0.091912460 0.298457370 0.532835080 C18 C 0.212772830 0.039451630 0.499631940 C19 C 0.238411880 0.134805580 0.495834690 C20 C 0.432569940 -0.016501030 0.441718040 C21 C 0.620834890 -0.174442980 0.388922690 C22 C 0.887867560 -0.129880080 0.321829450 C23 C 0.150658330 0.496826670 0.402139720 C24 C -0.116391290 0.452272380 0.469241170 C25 C -0.164028530 0.386680770 0.732826180 C26 C 0.103000880 0.431249750 0.665731370 N1 N 0.260716900 0.415545560 0.599744540 N2 N -0.211492650 0.336745620 0.718391700 N3 N 0.889706820 -0.034136730 0.324135490 N4 N 0.417499860 -0.112938480 0.442776570 N5 N 0.298866190 0.468134010 0.388508250 N6 N -0.173333170 0.389331120 0.507153020 O1 O 1.081643770 -0.175733190 0.270872770 O2 O 0.592143250 -0.257422680 0.393867690 O3 O 0.224526150 0.552916100 0.364237000 O4 O -0.265021550 0.471250800 0.487247810 O5 O -0.320448850 0.395020650 0.793721690 O6 O 0.169043460 0.476729710 0.670728680 H1 H 0.662111920 0.313048780 0.392493020 H2 H 0.564450470 0.384493310 0.472132490 H3 H -0.300745730 0.240118470 0.689520650 H4 H 0.584179760 0.411754830 0.362749620 H5 H -0.168125490 0.174503680 0.601097320 H6 H 0.890143870 0.151646270 0.329416580 H7 H -0.281016130 0.267372120 0.580139680 H8 H 0.024965550 0.007264860 0.546793600 H9 H 0.474322060 0.498088870 0.344121170 H10 H -0.349949880 0.360542090 0.551230550 H11 H 0.242755340 -0.143318240 0.486647390 H12 H 1.067022350 -0.005763140 0.279547150 H13 H 0.436030780 0.445351830 0.556029610 H14 H -0.388230780 0.307791510 0.763135150 #END data_TH5_01004 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.9918 _cell_length_b 18.7746 _cell_length_c 14.5938 _cell_angle_alpha 90.0 _cell_angle_beta 61.3191 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.006114450 0.236115610 0.624043090 C2 C -0.280328850 0.397939830 0.816254310 C3 C 0.254731470 0.238626200 0.603520710 C4 C 0.337847610 0.235444050 0.652126980 C5 C -0.154811280 0.288535350 0.792770710 C6 C 0.276536530 0.227293760 0.760750730 C7 C -0.219022880 0.406089340 0.707631770 C8 C 0.132045420 0.222319350 0.820881930 C9 C -0.078544050 0.167589940 0.663038230 C10 C -0.125015310 0.355007920 0.641370570 C11 C -0.107356420 0.221032440 0.825075210 C12 C 0.050785900 0.225512270 0.772277420 C13 C -0.178793090 0.056434640 0.650990190 C14 C 0.112208020 0.233675830 0.663457080 C15 C -0.097581850 0.116558590 0.602746940 C16 C -0.093391700 0.296700310 0.683951770 C17 C -0.247696730 0.338699330 0.858734330 C18 C -0.220280160 0.100252520 0.820106410 C19 C -0.139970710 0.159425810 0.771858960 C20 C -0.240112360 0.048286290 0.759614130 C21 C -0.346301670 -0.066673750 0.752277910 C22 C -0.279133120 -0.057746300 0.633285430 C23 C -0.345558940 0.519235210 0.726754470 C24 C -0.412708520 0.510311060 0.845747930 C25 C 0.506249300 0.228756600 0.754158850 C26 C 0.573412390 0.237690660 0.635166540 N1 N 0.481965260 0.240178700 0.595387760 N2 N 0.363198160 0.224391800 0.805806670 N3 N -0.201285560 0.003426830 0.593881860 N4 N -0.320074560 -0.012356260 0.804303420 N5 N -0.254498370 0.465839990 0.668791800 N6 N -0.373265580 0.450050180 0.879207900 O1 O -0.293798490 -0.101335140 0.578549370 O2 O -0.416904930 -0.117705950 0.796673090 O3 O -0.371056650 0.569506790 0.687223000 O4 O -0.494136940 0.553151950 0.905353110 O5 O 0.574328710 0.225819950 0.798868020 O6 O 0.697447080 0.242204640 0.580739910 H1 H 0.053785030 0.242453940 0.539580650 H2 H 0.303231770 0.244941250 0.519381510 H3 H 0.085623990 0.216019830 0.904915730 H4 H -0.078132440 0.361821850 0.557393110 H5 H -0.155033450 0.214698700 0.909538700 H6 H -0.050575250 0.122354640 0.518604080 H7 H -0.295738120 0.332893250 0.942929210 H8 H -0.268210940 0.093433810 0.904137630 H9 H -0.211062790 0.472447220 0.590507510 H10 H -0.418363650 0.444889510 0.957804090 H11 H -0.365013970 -0.018979040 0.882663410 H12 H -0.157677510 0.008577040 0.515361230 H13 H 0.527734630 0.246086970 0.516873250 H14 H 0.320420950 0.218520580 0.884171790 #END data_TH5_01005 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.6552 _cell_length_b 21.1562 _cell_length_c 24.4622 _cell_angle_alpha 90.0 _cell_angle_beta 85.9742 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.118998600 0.165740320 0.168149280 C2 C 0.280336430 0.145434270 0.008233400 C3 C -0.065186620 0.221015720 0.174094840 C4 C -0.169698450 0.221180050 0.158598280 C5 C 0.147280990 0.115193870 0.078413900 C6 C -0.204452990 0.173340060 0.124500060 C7 C 0.315093830 0.193272510 0.042331650 C8 C -0.134731310 0.125286970 0.105861390 C9 C 0.127536590 0.099770490 0.192943870 C10 C 0.265414320 0.201992450 0.094801650 C11 C 0.054679020 0.077202060 0.105042610 C12 C -0.031713510 0.125486050 0.121351640 C13 C 0.167314890 0.021716540 0.259991090 C14 C 0.003103200 0.173411820 0.155512430 C15 C 0.164634160 0.084997440 0.243234700 C16 C 0.182099340 0.163119510 0.112573390 C17 C 0.195863250 0.106262900 0.026568290 C18 C 0.095101010 -0.010732730 0.175001460 C19 C 0.092722990 0.051843410 0.158783280 C20 C 0.132567690 -0.026124000 0.225891690 C21 C 0.171931760 -0.108817320 0.293408270 C22 C 0.209999420 -0.056410240 0.330761840 C23 C 0.453887670 0.226673760 -0.028408930 C24 C 0.415805460 0.174271900 -0.065764700 C25 C -0.384190630 0.220350310 0.126071680 C26 C -0.346115740 0.272759990 0.163421450 N1 N -0.241741780 0.268044590 0.176164160 N2 N -0.309066040 0.175372930 0.110110530 N3 N 0.203949610 0.004249390 0.310263790 N4 N 0.136642750 -0.088425120 0.244207050 N5 N 0.399391050 0.231127120 0.022411570 N6 N 0.332067640 0.138454620 -0.043639420 O1 O 0.242800040 -0.067783420 0.374871690 O2 O 0.173000280 -0.163849840 0.306402710 O3 O 0.526384520 0.261346290 -0.042726990 O4 O 0.456566130 0.165291990 -0.111207250 O5 O -0.473574010 0.218882050 0.111821210 O6 O -0.403774370 0.314959810 0.180283930 H1 H 0.146025480 0.202939150 0.194662480 H2 H -0.039079140 0.258267850 0.200506240 H3 H -0.162430470 0.088474810 0.079479220 H4 H 0.292930990 0.239165180 0.120873330 H5 H 0.027658630 0.040004260 0.078526430 H6 H 0.191715640 0.121672180 0.269940210 H7 H 0.169573300 0.069367990 -0.000150300 H8 H 0.068387580 -0.048125710 0.148913080 H9 H 0.425373960 0.265870780 0.046571540 H10 H 0.307845250 0.104109840 -0.068727820 H11 H 0.111809670 -0.123489310 0.220028560 H12 H 0.229313060 0.038279220 0.335330850 H13 H -0.217785050 0.302913590 0.200801400 H14 H -0.335308790 0.141144740 0.085506230 #END data_TH5_01006 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 15.6532 _cell_length_b 21.4887 _cell_length_c 17.1984 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.425523150 0.369046070 0.218503600 C2 C 0.520579250 0.539486720 0.119371830 C3 C 0.493455940 0.265380100 0.170516230 C4 C 0.567271840 0.229034190 0.162634250 C5 C 0.531420490 0.452135820 0.206277790 C6 C 0.645934900 0.251438520 0.189728400 C7 C 0.441915450 0.517084280 0.092279440 C8 C 0.650864740 0.310212810 0.224730570 C9 C 0.425226990 0.382638770 0.305746740 C10 C 0.407972530 0.461814440 0.122525430 C11 C 0.571106070 0.410510960 0.268646780 C12 C 0.577699310 0.345780870 0.232273710 C13 C 0.367745550 0.389647350 0.435163070 C14 C 0.498893750 0.323335480 0.205132000 C15 C 0.357394580 0.374908590 0.356357690 C16 C 0.452615510 0.429691940 0.179135220 C17 C 0.565385130 0.506644630 0.176740890 C18 C 0.514797540 0.419746730 0.410573280 C19 C 0.504031260 0.405085860 0.332889870 C20 C 0.446406140 0.412055740 0.462256720 C21 C 0.390840950 0.420321750 0.596923770 C22 C 0.304670710 0.395776450 0.567243300 C23 C 0.427049650 0.606083200 0.001442430 C24 C 0.513227740 0.630621570 0.031116290 C25 C 0.720103520 0.155291110 0.147169370 C26 C 0.633932210 0.130750190 0.117483170 N1 N 0.565337570 0.170315730 0.128190880 N2 N 0.717718950 0.213716060 0.180674460 N3 N 0.301462780 0.382720120 0.488621000 N4 N 0.453839390 0.426130850 0.541104790 N5 N 0.399550160 0.551257550 0.035164350 N6 N 0.551928620 0.594657020 0.087650690 O1 O 0.244280850 0.388526240 0.609952430 O2 O 0.402244650 0.433509860 0.664362040 O3 O 0.386558080 0.633055790 -0.047885390 O4 O 0.544538550 0.678033440 0.006503890 O5 O 0.785079040 0.125379390 0.141408600 O6 O 0.627116740 0.080395180 0.086982520 H1 H 0.364356260 0.351626720 0.197435620 H2 H 0.432876350 0.247601810 0.149349050 H3 H 0.712073300 0.327122040 0.245506930 H4 H 0.347029640 0.444873830 0.101150640 H5 H 0.632272160 0.427934480 0.289711310 H6 H 0.296237620 0.357594220 0.335979880 H7 H 0.626228360 0.524390870 0.197315550 H8 H 0.575424280 0.437126370 0.432142020 H9 H 0.342671040 0.535659540 0.015027640 H10 H 0.608664710 0.611411190 0.106638940 H11 H 0.510262590 0.442356150 0.561528560 H12 H 0.244275970 0.366589040 0.469912200 H13 H 0.508987650 0.153515650 0.108332790 H14 H 0.774977790 0.229269920 0.199955290 #END data_TH5_01007 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 17.471 _cell_length_b 18.7191 _cell_length_c 17.2283 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.954777780 0.048445600 0.205047380 C2 C 0.969586080 -0.125664810 0.367627990 C3 C 0.897033800 0.168187940 0.254717390 C4 C 0.901740410 0.225086550 0.307351120 C5 C 1.013415950 -0.014058740 0.314586470 C6 C 0.960827850 0.227060740 0.362356490 C7 C 0.910500620 -0.127640900 0.312621700 C8 C 1.015268900 0.172137440 0.364787190 C9 C 1.034349770 0.049687850 0.168179570 C10 C 0.902997930 -0.072354370 0.258319630 C11 C 1.064131810 0.052098300 0.306847040 C12 C 1.010195900 0.116178590 0.312627110 C13 C 1.127494390 0.050364050 0.065360450 C14 C 0.951002540 0.114201590 0.257521280 C15 C 1.050979870 0.049037430 0.089700230 C16 C 0.954222640 -0.016037360 0.259481870 C17 C 1.021234310 -0.068400980 0.368391270 C18 C 1.169216120 0.052979840 0.199766200 C19 C 1.093544550 0.051662940 0.223284160 C20 C 1.186582130 0.052333180 0.120365110 C21 C 1.285357200 0.053130780 0.016957310 C22 C 1.220629150 0.050971080 -0.043297880 C23 C 0.862566330 -0.242783350 0.364710680 C24 C 0.927288760 -0.240615360 0.424973360 C25 C 0.912801260 0.341440000 0.416309530 C26 C 0.848069670 0.339274320 0.356057200 N1 N 0.848835660 0.280848270 0.307033850 N2 N 0.963294960 0.284672280 0.413587690 N3 N 1.147401510 0.049786290 -0.013006370 N4 N 1.261863380 0.053598000 0.093546200 N5 N 0.860433190 -0.185626840 0.313992170 N6 N 0.974893490 -0.181802180 0.420542220 O1 O 1.233288700 0.050358840 -0.112180750 O2 O 1.351941410 0.054330630 -0.001726530 O3 O 0.816983000 -0.291195670 0.362193580 O4 O 0.935621820 -0.287216770 0.472668740 O5 O 0.918758480 0.389521650 0.462617050 O6 O 0.800092020 0.385547900 0.352171430 H1 H 0.908833150 0.046908550 0.162276760 H2 H 0.851068340 0.167171230 0.212364940 H3 H 1.060780660 0.174175860 0.407597560 H4 H 0.857055820 -0.074397040 0.215984870 H5 H 1.110074840 0.053630080 0.349619650 H6 H 1.005667980 0.047516190 0.046646960 H7 H 1.066773490 -0.067387280 0.411214860 H8 H 1.215385010 0.054506150 0.241872500 H9 H 0.817477890 -0.187793910 0.274619140 H10 H 1.017270370 -0.181111840 0.460616830 H11 H 1.305149730 0.055027980 0.132584910 H12 H 1.105349370 0.048363320 -0.053408750 H13 H 0.805833140 0.280152060 0.267650480 H14 H 1.005634980 0.286832430 0.453640910 #END data_TH5_01008 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.6315 _cell_length_b 17.2928 _cell_length_c 15.4566 _cell_angle_alpha 90.0 _cell_angle_beta 98.862 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.032372470 0.202974210 0.946272030 C2 C -0.150766040 0.293816660 0.962653450 C3 C 0.110772150 0.293355910 0.883314950 C4 C 0.144283620 0.363000200 0.890650900 C5 C -0.040363550 0.282708960 1.013996090 C6 C 0.138596650 0.414318500 0.959189490 C7 C -0.145080150 0.242496790 0.894117080 C8 C 0.099390910 0.396047300 1.020462010 C9 C 0.052363020 0.167193230 1.036686920 C10 C -0.086562560 0.211186360 0.885667500 C11 C 0.021846620 0.297949780 1.073117440 C12 C 0.066483210 0.327189540 1.012732610 C13 C 0.090619180 0.068895270 1.141510000 C14 C 0.072181460 0.275777770 0.944071140 C15 C 0.074173930 0.092799590 1.054380620 C16 C -0.034666950 0.231297760 0.945334660 C17 C -0.097940960 0.313880840 1.022816150 C18 C 0.062788000 0.195484860 1.191528810 C19 C 0.046663700 0.218603120 1.105349960 C20 C 0.084928290 0.120211080 1.210048830 C21 C 0.124101850 0.021293910 1.321304060 C22 C 0.130333840 -0.034921260 1.246222710 C23 C -0.258617840 0.251531140 0.837997550 C24 C -0.264845670 0.307756390 0.913072750 C25 C 0.212637320 0.506637910 0.907317250 C26 C 0.218863250 0.450423400 0.832231780 N1 N 0.183809020 0.383528160 0.831186700 N2 N 0.172791990 0.482939510 0.963954020 N3 N 0.112847500 -0.005429800 1.162954990 N4 N 0.101821030 0.093975930 1.295724990 N5 N -0.198864320 0.224153320 0.835784530 N6 N -0.209879720 0.323561320 0.968552940 O1 O 0.149215050 -0.100195380 1.259536600 O2 O 0.137801560 0.002857580 1.397168150 O3 O -0.303018080 0.232844110 0.784908750 O4 O -0.314432820 0.335919600 0.922524920 O5 O 0.240714570 0.567173790 0.915811620 O6 O 0.252122590 0.464128470 0.778164440 H1 H 0.036792890 0.163069850 0.892978440 H2 H 0.115507900 0.254030250 0.830014320 H3 H 0.095319870 0.436175490 1.073270620 H4 H -0.082669360 0.171512450 0.832374560 H5 H 0.017421180 0.337854160 1.126409150 H6 H 0.078755450 0.052622710 1.001806260 H7 H -0.102851870 0.353656940 1.075637070 H8 H 0.058557790 0.234756000 1.245067570 H9 H -0.195489360 0.187164420 0.785954960 H10 H -0.214715250 0.360696930 1.017704890 H11 H 0.097967990 0.130382060 1.345913720 H12 H 0.117206180 -0.043140320 1.114155150 H13 H 0.188386350 0.347052920 0.781330650 H14 H 0.169162050 0.520577810 1.013091140 #END data_TH5_01009 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 20.7413 _cell_length_b 7.3451 _cell_length_c 20.2184 _cell_angle_alpha 90.0 _cell_angle_beta 116.8498 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.267258860 0.461449070 0.124055730 C2 C 0.414162490 0.734470080 0.060117370 C3 C 0.261650790 0.575667150 0.243210050 C4 C 0.247889590 0.720133030 0.280308260 C5 C 0.302755190 0.715496030 0.069404160 C6 C 0.227057030 0.890393030 0.245803590 C7 C 0.434994330 0.564208950 0.094619270 C8 C 0.219966090 0.916366580 0.174165770 C9 C 0.197097160 0.453737160 0.051741430 C10 C 0.389256730 0.469343030 0.116589370 C11 C 0.228704400 0.776552160 0.060197000 C12 C 0.233655420 0.773052180 0.137951220 C13 C 0.092332500 0.317248890 -0.046816130 C14 C 0.254524220 0.602483410 0.172517700 C15 C 0.155575820 0.300932820 0.020135810 C16 C 0.323625280 0.544929100 0.103970050 C17 C 0.347569740 0.810049460 0.047546440 C18 C 0.113892690 0.641621630 -0.048913900 C19 C 0.176227940 0.624303610 0.017172540 C20 C 0.071502210 0.487505120 -0.081323780 C21 C -0.037464530 0.354790280 -0.184523670 C22 C -0.014644440 0.168280730 -0.146723370 C23 C 0.550799320 0.575780070 0.086646430 C24 C 0.527981540 0.762304720 0.048856610 C25 C 0.219264460 1.019647020 0.355305820 C26 C 0.242091360 0.833137500 0.393106590 N1 N 0.254276380 0.700431810 0.351604820 N2 N 0.213922160 1.030249530 0.284765570 N3 N 0.048540270 0.167611150 -0.081019580 N4 N 0.008190460 0.497422290 -0.147867480 N5 N 0.501705560 0.494210770 0.106022100 N6 N 0.461348850 0.824021610 0.039181490 O1 O -0.049721410 0.032432050 -0.172912810 O2 O -0.091559540 0.374329690 -0.242197690 O3 O 0.607707100 0.506204060 0.098407850 O4 O 0.565882860 0.848137620 0.029142610 O5 O 0.206968320 1.147370690 0.385462380 O6 O 0.248820380 0.805478220 0.454759380 H1 H 0.283458680 0.329058800 0.150884500 H2 H 0.277744670 0.444407150 0.270415630 H3 H 0.203810460 1.048708180 0.147952940 H4 H 0.405897250 0.337632650 0.143257120 H5 H 0.212509330 0.908942620 0.033367290 H6 H 0.171218570 0.168506590 0.046394950 H7 H 0.331955480 0.941935370 0.020792080 H8 H 0.097286270 0.772789440 -0.076080660 H9 H 0.517484550 0.371381790 0.130872440 H10 H 0.447042810 0.947102440 0.014206970 H11 H -0.007548110 0.619465820 -0.173437970 H12 H 0.062891230 0.043755430 -0.056756290 H13 H 0.269287060 0.578268400 0.377240810 H14 H 0.198836930 1.153981000 0.260565230 #END data_TH5_01010 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 21.6895 _cell_length_b 16.6558 _cell_length_c 10.8664 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.804602310 0.277782070 0.130014650 C2 C 0.923939330 0.109638170 0.313884390 C3 C 0.687653580 0.243342770 0.120321140 C4 C 0.633111910 0.227266190 0.184891130 C5 C 0.848659050 0.215689710 0.314004020 C6 C 0.633112830 0.227264370 0.313895170 C7 C 0.923940470 0.109641360 0.184881640 C8 C 0.687655660 0.243336620 0.378463850 C9 C 0.823868320 0.358511650 0.184772620 C10 C 0.885980890 0.163116110 0.120311480 C11 C 0.804604740 0.277778090 0.368764740 C12 C 0.741281390 0.259139700 0.314010400 C13 C 0.856794170 0.496421910 0.184890500 C14 C 0.741280160 0.259143130 0.184773150 C15 C 0.840189860 0.426883290 0.120321610 C16 C 0.848658980 0.215691740 0.184768070 C17 C 0.885979700 0.163110780 0.378457880 C18 C 0.840198600 0.426878280 0.378461290 C19 C 0.823871570 0.358509420 0.314010130 C20 C 0.856799410 0.496419070 0.313893890 C21 C 0.890731370 0.638574300 0.320052980 C22 C 0.890727770 0.638576520 0.178735270 C23 C 1.001548610 0.000337340 0.178720650 C24 C 1.001543180 0.000328690 0.320040110 C25 C 0.521619460 0.194382280 0.320054000 C26 C 0.521619670 0.194377980 0.178734910 N1 N 0.577810260 0.210960720 0.124444690 N2 N 0.577811890 0.210955650 0.374342750 N3 N 0.873625380 0.566931700 0.124443500 N4 N 0.873637780 0.566925110 0.374342670 N5 N 0.962429480 0.055421150 0.124433950 N6 N 0.962431370 0.055419740 0.374329170 O1 O 0.904740050 0.697275660 0.119869990 O2 O 0.904735980 0.697275490 0.378920180 O3 O 1.033601890 -0.044785210 0.119850770 O4 O 1.033586050 -0.044807610 0.378907310 O5 O 0.475586140 0.180784160 0.378923790 O6 O 0.475587960 0.180768150 0.119866430 H1 H 0.804603250 0.277782890 0.029704780 H2 H 0.687154570 0.243200020 0.020458440 H3 H 0.687158210 0.243186700 0.478326580 H4 H 0.886327040 0.162628050 0.020448750 H5 H 0.804607520 0.277772950 0.469074620 H6 H 0.840337400 0.427520350 0.020458730 H7 H 0.886327860 0.162622000 0.478320670 H8 H 0.840355110 0.427510410 0.478324190 H9 H 0.962930490 0.054724280 0.031276340 H10 H 0.962926750 0.054714570 0.467486730 H11 H 0.873856950 0.567838540 0.467500450 H12 H 0.873844300 0.567845920 0.031285820 H13 H 0.577094720 0.210738650 0.031286930 H14 H 0.577095230 0.210739960 0.467500540 #END data_TH5_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 10.8827 _cell_length_b 36.8082 _cell_length_c 13.3936 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.995014570 0.142669030 0.931523290 C2 C 0.811608490 0.180191270 1.197005330 C3 C 1.233968820 0.139971760 0.934840660 C4 C 1.340038040 0.125703610 0.979337170 C5 C 0.918273370 0.134654820 1.101704640 C6 C 1.329995420 0.101402750 1.059510250 C7 C 0.821646520 0.204491700 1.116832290 C8 C 1.213873560 0.091345560 1.095272490 C9 C 0.924200720 0.108160990 0.904665060 C10 C 0.880462720 0.193705580 1.028612800 C11 C 0.976427340 0.097695320 1.079901630 C12 C 1.109662230 0.105557590 1.050924530 C13 C 0.810475090 0.066812050 0.800724850 C14 C 1.119722990 0.129901800 0.970605220 C15 C 0.872844420 0.099813380 0.813044050 C16 C 0.928332350 0.158999410 1.021387410 C17 C 0.860373160 0.145077960 1.189045760 C18 C 0.852736110 0.051188270 0.973474100 C19 C 0.914135590 0.083816600 0.984983900 C20 C 0.800424520 0.042512250 0.880898990 C21 C 0.682742580 -0.001247790 0.777510420 C22 C 0.693748730 0.025372200 0.689684130 C23 C 0.712143480 0.252564670 1.211306470 C24 C 0.701156980 0.225945270 1.299137560 C25 C 1.556622250 0.095946620 1.072282510 C26 C 1.567623500 0.122569550 0.984461070 N1 N 1.457388130 0.134958150 0.946205090 N2 N 1.437935090 0.087884650 1.101512250 N3 N 0.757045610 0.057069330 0.709979420 N4 N 0.737572220 0.009997590 0.865290130 N5 N 0.771811240 0.239148440 1.128028030 N6 N 0.752356560 0.192074300 1.283330560 O1 O 0.649933200 0.018870850 0.608829550 O2 O 0.629776960 -0.029929110 0.769819670 O3 O 0.671293570 0.283022810 1.215304370 O4 O 0.651167620 0.234227420 1.376314230 O5 O 1.645815320 0.083090340 1.112578350 O6 O 1.665982350 0.131896740 0.951596220 H1 H 1.002820470 0.161565110 0.869183710 H2 H 1.242756880 0.158763050 0.872816040 H3 H 1.207114790 0.072515470 1.157376120 H4 H 0.887745560 0.212726980 0.966990490 H5 H 0.968615830 0.078801180 1.142245170 H6 H 0.880101130 0.118433850 0.750501580 H7 H 0.852105990 0.126475900 1.251546740 H8 H 0.844430880 0.032187590 1.035059490 H9 H 0.778349290 0.256997270 1.070761530 H10 H 0.744405970 0.174827350 1.341858100 H11 H 0.729565670 -0.007824900 0.922495660 H12 H 0.763541790 0.074344360 0.651395790 H13 H 1.466100970 0.152483170 0.888376940 H14 H 1.432145180 0.070309550 1.159467470 #END data_TH5_01012 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 23.8977 _cell_length_b 23.8977 _cell_length_c 19.5735 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.171371690 0.099206060 0.419500680 C2 C 0.006607240 0.122949630 0.335411930 C3 C 0.254828930 0.145883940 0.355850620 C4 C 0.279717100 0.195319920 0.332217690 C5 C 0.086961450 0.154466100 0.398633450 C6 C 0.253518320 0.246977680 0.343538740 C7 C 0.032804480 0.071291490 0.324092720 C8 C 0.202403290 0.249253280 0.378502580 C9 C 0.163173070 0.112173800 0.495316830 C10 C 0.086447260 0.061302960 0.350298510 C11 C 0.122884450 0.194809690 0.440452460 C12 C 0.178128870 0.200259980 0.401650840 C13 C 0.168129380 0.096909710 0.616637990 C14 C 0.204375570 0.148508950 0.390310540 C15 C 0.178732190 0.078775190 0.549801710 C16 C 0.113206730 0.102715120 0.387292470 C17 C 0.034023560 0.164675180 0.372950500 C18 C 0.126302360 0.182140450 0.572456330 C19 C 0.136925020 0.163924050 0.506658740 C20 C 0.141927220 0.148565350 0.627959470 C21 C 0.145815610 0.135252260 0.753542690 C22 C 0.174517130 0.078664790 0.741140410 C23 C -0.048802520 0.036382510 0.258408050 C24 C -0.077498920 0.092974630 0.270802560 C25 C 0.329944330 0.297645400 0.284169580 C26 C 0.358641820 0.241055780 0.271763060 N1 N 0.330521600 0.195023160 0.297200280 N2 N 0.279770840 0.295091240 0.319129380 N3 N 0.182953220 0.064877410 0.673354860 N4 N 0.132193690 0.164941300 0.695286050 N5 N 0.003984700 0.030996790 0.286470270 N6 N -0.046764890 0.131063570 0.308402160 O1 O 0.188592590 0.048576780 0.787607270 O2 O 0.135988650 0.152312110 0.810341880 O3 O -0.071064340 -0.000590370 0.226353290 O4 O -0.123665460 0.103152740 0.249066990 O5 O 0.350055650 0.341120690 0.264583290 O6 O 0.402659240 0.237383600 0.241834290 H1 H 0.191741720 0.059037740 0.410697760 H2 H 0.275457310 0.106110810 0.346821430 H3 H 0.182469390 0.289457210 0.386997310 H4 H 0.106357360 0.021169410 0.341242910 H5 H 0.102510640 0.234976430 0.449253020 H6 H 0.199038470 0.038717510 0.541596110 H7 H 0.013372400 0.204518500 0.381424140 H8 H 0.106041130 0.222056770 0.581778680 H9 H 0.022369810 -0.006516580 0.277880670 H10 H -0.066213520 0.168160390 0.316156430 H11 H 0.113307700 0.202143340 0.704266000 H12 H 0.201903850 0.027471740 0.665983090 H13 H 0.349935860 0.158028690 0.288630730 H14 H 0.261351030 0.332705030 0.326916940 #END data_TH5_01013 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.0383 _cell_length_b 12.3515 _cell_length_c 44.7834 _cell_angle_alpha 90.0 _cell_angle_beta 152.5768 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.483764570 0.725243290 0.622947890 C2 C 0.485393060 1.071141050 0.635538180 C3 C 0.530348460 0.651102490 0.590948410 C4 C 0.614872150 0.644352290 0.605575920 C5 C 0.589903900 0.899697410 0.677261090 C6 C 0.732140480 0.696284940 0.660765190 C7 C 0.368125320 1.019209420 0.580350310 C8 C 0.765006020 0.755024680 0.701383430 C9 C 0.564656350 0.684937230 0.685850820 C10 C 0.362071950 0.906744370 0.573738360 C11 C 0.700794410 0.821357240 0.725087450 C12 C 0.681020090 0.761275400 0.686585890 C13 C 0.617907850 0.578486780 0.753340470 C14 C 0.563540830 0.709247020 0.631297570 C15 C 0.532416420 0.606192530 0.691711700 C16 C 0.472424340 0.847671940 0.621972800 C17 C 0.596735360 1.010664330 0.684174990 C18 C 0.767067630 0.710118290 0.802146620 C19 C 0.682135230 0.736966350 0.741140020 C20 C 0.735172320 0.630424030 0.808529440 C21 C 0.795555980 0.523120780 0.880678690 C22 C 0.667095930 0.466228530 0.820221340 C23 C 0.254908690 1.193497600 0.534766710 C24 C 0.383372590 1.250388840 0.595220900 C25 C 0.790524290 0.631850450 0.636823950 C26 C 0.662057080 0.574967470 0.576363370 N1 N 0.586108090 0.586825800 0.566535990 N2 N 0.813271800 0.687427700 0.673444260 N3 N 0.590132170 0.499702000 0.761959820 N4 N 0.817289250 0.600315430 0.868868940 N5 N 0.259798390 1.082554690 0.533184690 N6 N 0.486961300 1.183152080 0.640093460 O1 O 0.636206280 0.397201740 0.823741950 O2 O 0.871695850 0.501477880 0.934567340 O3 O 0.156958180 1.242786360 0.491853170 O4 O 0.392449030 1.347076450 0.602669760 O5 O 0.865821550 0.627942420 0.651026560 O6 O 0.630318220 0.523677320 0.540190350 H1 H 0.392578690 0.684863980 0.580034160 H2 H 0.439807850 0.610599330 0.548108640 H3 H 0.856019050 0.794928650 0.743986260 H4 H 0.270812420 0.867334000 0.530823650 H5 H 0.791975620 0.861744100 0.767999550 H6 H 0.441885400 0.565497100 0.649299800 H7 H 0.687032750 1.051655140 0.726705980 H8 H 0.858087100 0.749834540 0.845179270 H9 H 0.174424310 1.046187030 0.493057160 H10 H 0.570954370 1.221787950 0.679670170 H11 H 0.902324750 0.637111310 0.909170140 H12 H 0.505799960 0.461496380 0.722552570 H13 H 0.501756780 0.548906960 0.526505910 H14 H 0.898292980 0.724502130 0.713125840 #END data_TH5_01014 loop_ _symmetry_equiv_pos_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 18.6689 _cell_length_b 7.5597 _cell_length_c 18.5296 _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 0.979043770 0.842190100 0.148544410 C2 C 1.127601000 0.693786470 0.315621460 C3 C 1.031959090 0.971632740 0.029805560 C4 C 1.076635680 0.946555080 -0.030092450 C5 C 1.067489570 0.643800580 0.202625030 C6 C 1.113956070 0.786986500 -0.038541230 C7 C 1.090279430 0.853350640 0.324072050 C8 C 1.106640610 0.652331310 0.012900170 C9 C 0.929502480 0.681679000 0.143463570 C10 C 1.041272640 0.908090360 0.271328200 C11 C 1.048113540 0.546873710 0.132909110 C12 C 1.062436940 0.678188410 0.071856690 C13 C 0.817840940 0.523029060 0.140918870 C14 C 1.025047960 0.838044080 0.080319960 C15 C 0.855482900 0.682820790 0.146425320 C16 C 1.030101730 0.803655230 0.211089860 C17 C 1.115955440 0.588785900 0.254418730 C18 C 0.930160980 0.363517210 0.129527150 C19 C 0.966890120 0.521820340 0.135002190 C20 C 0.855160770 0.363459140 0.132475200 C21 C 0.741810650 0.192463030 0.129448530 C22 C 0.700928490 0.367264380 0.138700820 C23 C 1.150482900 0.912324100 0.440950530 C24 C 1.191372720 0.737533360 0.431689950 C25 C 1.168894990 0.891390190 -0.152736080 C26 C 1.128016320 1.066196890 -0.143477650 N1 N 1.085512490 1.076882980 -0.082575680 N2 N 1.157808260 0.767778900 -0.098941820 N3 N 0.743248120 0.516761300 0.143578100 N4 N 0.815542580 0.207649610 0.127224230 N5 N 1.103542860 0.953600130 0.385799570 N6 N 1.175834980 0.644495800 0.369432910 O1 O 0.636358680 0.372613840 0.141474660 O2 O 0.711299820 0.052188470 0.124501370 O3 O 1.159037440 1.006330650 0.492906480 O4 O 1.234000050 0.685927590 0.475926060 O5 O 1.207889130 0.864844820 -0.203568290 O6 O 1.132958600 1.185296530 -0.186592460 H1 H 0.950024530 0.966265500 0.155115920 H2 H 1.003304670 1.095653560 0.035836440 H3 H 1.135769220 0.529310470 0.005851980 H4 H 1.012660480 1.031843720 0.278389270 H5 H 1.077135060 0.422799860 0.126342910 H6 H 0.826079020 0.805615840 0.152950000 H7 H 1.145121400 0.465490880 0.248399390 H8 H 0.958536670 0.239262690 0.122980280 H9 H 1.076987130 1.069153060 0.392651250 H10 H 1.203185540 0.529600970 0.364076270 H11 H 0.841751890 0.091368810 0.121106410 H12 H 0.715558170 0.630940150 0.149664220 H13 H 1.058912540 1.192842870 -0.077200660 H14 H 1.185102560 0.653272980 -0.105774230 #END data_TH5_01015 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 33.2544 _cell_length_b 7.2647 _cell_length_c 22.0664 _cell_angle_alpha 90.0 _cell_angle_beta 89.0786 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.141377830 0.287642550 0.470132780 C2 C 0.113175940 0.069509540 0.647174470 C3 C 0.203382530 0.150484390 0.412556360 C4 C 0.222011380 -0.005375980 0.387375610 C5 C 0.113673890 0.052688340 0.538297000 C6 C 0.202792870 -0.176939340 0.390482080 C7 C 0.132392980 0.241074320 0.644068600 C8 C 0.164926090 -0.192822670 0.418774140 C9 C 0.100725910 0.286324370 0.438769310 C10 C 0.142272840 0.318544120 0.587612910 C11 C 0.105809650 -0.029872430 0.475882840 C12 C 0.146755330 -0.038294790 0.443510690 C13 C 0.045192600 0.408334230 0.382951570 C14 C 0.166008230 0.133579370 0.440397490 C15 C 0.082805550 0.432602270 0.409542640 C16 C 0.132926540 0.224561160 0.535185360 C17 C 0.103817000 -0.024770900 0.593828180 C18 C 0.044346350 0.089307300 0.415764070 C19 C 0.081471730 0.114452830 0.441883180 C20 C 0.025972620 0.236775860 0.386061460 C21 C -0.032166350 0.354503770 0.328666090 C22 C -0.011112340 0.542440430 0.325261250 C23 C 0.132771030 0.266461950 0.756152420 C24 C 0.111722570 0.078509000 0.759554980 C25 C 0.259625730 -0.328210910 0.335989780 C26 C 0.280680260 -0.140272260 0.332591070 N1 N 0.259659910 0.004045460 0.358816180 N2 N 0.222431600 -0.328296830 0.364834640 N3 N 0.025815360 0.551180390 0.352955280 N4 N -0.011417290 0.218847540 0.358981690 N5 N 0.141134190 0.329983870 0.698280860 N6 N 0.103905090 -0.002352060 0.704297370 O1 O -0.025971190 0.672721610 0.300084080 O2 O -0.064561980 0.328204660 0.306316320 O3 O 0.141311880 0.351868240 0.801076910 O4 O 0.102731870 0.007316060 0.807314070 O5 O 0.274705940 -0.465590930 0.314858920 O6 O 0.313303620 -0.121077000 0.308634110 H1 H 0.156321070 0.421046770 0.467718670 H2 H 0.218516960 0.282654760 0.409905830 H3 H 0.150307440 -0.326271060 0.420935650 H4 H 0.157147880 0.451428520 0.585710300 H5 H 0.090866090 -0.163275250 0.478301800 H6 H 0.097428350 0.565969850 0.406878280 H7 H 0.088936830 -0.157500900 0.596734290 H8 H 0.029212180 -0.042934840 0.417915370 H9 H 0.155006450 0.453991180 0.696758380 H10 H 0.090025530 -0.126137750 0.707260060 H11 H -0.025663850 0.095766800 0.360854800 H12 H 0.039325440 0.675881890 0.350343580 H13 H 0.273912250 0.127011350 0.356229590 H14 H 0.208925720 -0.453110310 0.366727960 #END data_TH5_01016 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 32.1739 _cell_length_b 14.2937 _cell_length_c 34.845 _cell_angle_alpha 90.0 _cell_angle_beta 158.7341 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.423812620 0.491864980 0.080956720 C2 C 0.375666040 0.195195060 0.053507310 C3 C 0.624882120 0.549192590 0.231789640 C4 C 0.710619050 0.547054680 0.277422840 C5 C 0.392525590 0.333824000 0.029287850 C6 C 0.695589660 0.493162960 0.231257730 C7 C 0.390691090 0.249085940 0.099668640 C8 C 0.594809440 0.441350680 0.139413350 C9 C 0.319034130 0.521316410 -0.032595260 C10 C 0.406723120 0.345986270 0.110586020 C11 C 0.395996890 0.392125570 -0.004482010 C12 C 0.510628150 0.443854130 0.094896120 C13 C 0.150905720 0.610645740 -0.193156130 C14 C 0.525683750 0.497844790 0.141143460 C15 C 0.243199990 0.592552480 -0.089108720 C16 C 0.407580610 0.387812190 0.075534930 C17 C 0.376654050 0.238145760 0.018210870 C18 C 0.213116990 0.484708150 -0.181491580 C19 C 0.303974490 0.467325200 -0.078845850 C20 C 0.135870970 0.556750440 -0.239324330 C21 C -0.038125250 0.646312410 -0.406980730 C22 C -0.021657670 0.705350180 -0.356406710 C23 C 0.373990170 0.108714280 0.126772730 C24 C 0.357541130 0.049676830 0.076212990 C25 C 0.885528560 0.541343040 0.369589280 C26 C 0.901996430 0.600373450 0.420166050 N1 N 0.812224830 0.597482700 0.368757240 N2 N 0.783112420 0.493086040 0.279330850 N3 N 0.071999810 0.681595490 -0.253590360 N4 N 0.042872930 0.577189640 -0.343026370 N5 N 0.389105360 0.203435050 0.133660340 N6 N 0.359989690 0.099042390 0.044231300 O1 O -0.086351720 0.767984190 -0.403660980 O2 O -0.116526410 0.659772330 -0.496361520 O3 O 0.373635810 0.074285440 0.158103850 O4 O 0.343496860 -0.033938980 0.065433280 O5 O 0.957407040 0.537688090 0.406566370 O6 O 0.987599940 0.645891360 0.499286720 H1 H 0.435497190 0.533768030 0.116852320 H2 H 0.637366130 0.591139570 0.268151810 H3 H 0.584028340 0.399858270 0.104306080 H4 H 0.418280450 0.387064510 0.146434840 H5 H 0.384310680 0.350216430 -0.040377280 H6 H 0.254064590 0.634684840 -0.054108400 H7 H 0.364939980 0.195789510 -0.017416180 H8 H 0.200703720 0.443397610 -0.217970180 H9 H 0.399838620 0.241434630 0.167150690 H10 H 0.349031660 0.059208620 0.011059440 H11 H 0.030904500 0.538865540 -0.377428420 H12 H 0.081737800 0.721102810 -0.221317310 H13 H 0.824311430 0.636714770 0.403007220 H14 H 0.773488310 0.454493400 0.246900390 #END data_TH5_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 12.531 _cell_length_b 21.5632 _cell_length_c 89.352 _cell_angle_alpha 90.0 _cell_angle_beta 163.374 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.009712850 0.221543750 0.822930900 C2 C 0.341197000 0.236673880 0.913641980 C3 C -0.043472050 0.323717840 0.800422970 C4 C 0.134548860 0.376815590 0.818804430 C5 C 0.472950700 0.236278340 0.904950720 C6 C 0.513286900 0.386970950 0.872726260 C7 C -0.037535940 0.226516400 0.859721030 C8 C 0.714396400 0.344040270 0.908322890 C9 C 0.260784630 0.169872360 0.850696860 C10 C -0.160848480 0.221229850 0.828323920 C11 C 0.710649380 0.240338250 0.922725110 C12 C 0.536519610 0.291759860 0.889845510 C13 C 0.415403760 0.074237850 0.859081180 C14 C 0.157098820 0.281585510 0.835826190 C15 C 0.148048360 0.117383120 0.827889250 C16 C 0.093531930 0.226104020 0.850932080 C17 C 0.597032150 0.241554530 0.936224920 C18 C 0.905908390 0.137699880 0.935788950 C19 C 0.640207370 0.180044610 0.904716620 C20 C 0.794138230 0.084390530 0.913003380 C21 C 0.971243180 -0.013707050 0.924168290 C22 C 0.556354460 -0.024829990 0.865099130 C23 C -0.191058720 0.226434920 0.866158050 C24 C 0.223828880 0.237567900 0.925226430 C25 C 0.507739320 0.485616780 0.857704110 C26 C 0.092838580 0.474494350 0.798634780 N1 N -0.054629900 0.420743750 0.784810850 N2 N 0.679034600 0.440416940 0.889264600 N3 N 0.316814710 0.020581520 0.838076300 N4 N 1.050479320 0.040247760 0.942532100 N5 N -0.282184400 0.221964340 0.838924030 N6 N 0.451475890 0.241635220 0.943376720 O1 O 0.449197080 -0.070171460 0.844041700 O2 O 1.209737410 -0.049776220 0.952320170 O3 O -0.419805320 0.221956150 0.845274030 O4 O 0.340729610 0.242371990 0.953552840 O5 O 0.670792890 0.530790940 0.875045050 O6 O -0.089786820 0.510405200 0.766762850 H1 H -0.284783960 0.213646350 0.781003030 H2 H -0.336757560 0.316293770 0.758603210 H3 H 1.007472160 0.352341010 0.949985430 H4 H -0.454638060 0.213370830 0.786622990 H5 H 1.005140800 0.248235180 0.964653430 H6 H -0.144423760 0.109083490 0.786185880 H7 H 0.889611460 0.249416620 0.978006530 H8 H 1.199800210 0.145118530 0.977569180 H9 H -0.556548140 0.214629100 0.800043950 H10 H 0.724102160 0.248974950 0.982372510 H11 H 1.325000970 0.046946780 0.981526020 H12 H 0.044337640 0.012613740 0.799193150 H13 H -0.328294130 0.414046160 0.745759100 H14 H 0.952377720 0.448383450 0.928089940 #END data_TH5_01018 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.1901 _cell_length_b 33.863 _cell_length_c 12.1578 _cell_angle_alpha 90.0 _cell_angle_beta 36.6113 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.874487140 0.636252490 0.638438960 C2 C 0.923244880 0.593306910 0.931215870 C3 C 0.852481190 0.584046340 0.499583090 C4 C 0.756767090 0.552077770 0.531018230 C5 C 0.748875410 0.607593580 0.908185250 C6 C 0.597184920 0.537858190 0.710640590 C7 C 1.082825150 0.607527570 0.751597870 C8 C 0.533153440 0.555591510 0.859014370 C9 C 0.723175840 0.667438040 0.768990950 C10 C 1.074853110 0.621854870 0.649994330 C11 C 0.579146750 0.609936090 0.970869700 C12 C 0.628461600 0.587128580 0.826757970 C13 C 0.580271540 0.731014590 0.861942700 C14 C 0.788330140 0.601374350 0.646811360 C15 C 0.732128610 0.706067010 0.725250090 C16 C 0.908744750 0.621839060 0.728240870 C17 C 0.755517730 0.593398830 1.009428050 C18 C 0.412807530 0.677615260 1.084683950 C19 C 0.563306830 0.653193390 0.948940400 C20 C 0.420694150 0.716796200 1.041567780 C21 C 0.265917620 0.781661680 1.145780310 C22 C 0.440730270 0.797237710 0.949010320 C23 C 1.270023520 0.593474810 0.766946010 C24 C 1.095210560 0.577893030 0.963707050 C25 C 0.557213240 0.486371210 0.599682740 C26 C 0.732037780 0.501946250 0.402911490 N1 N 0.815490150 0.533540720 0.387566400 N2 N 0.506359900 0.505994890 0.735518100 N3 N 0.582057310 0.770187850 0.825214750 N4 N 0.272934400 0.742645030 1.173177450 N5 N 1.246675790 0.606879640 0.679292650 N6 N 0.937544900 0.579335610 1.027242270 O1 O 0.452785780 0.830791100 0.906539180 O2 O 0.132324400 0.802236410 1.267230920 O3 O 1.416990930 0.593887320 0.694868610 O4 O 1.096540570 0.565319470 1.055548180 O5 O 0.471056190 0.458896530 0.632289130 O6 O 0.791544220 0.487445120 0.271578020 H1 H 0.998575450 0.647309540 0.498770990 H2 H 0.975866660 0.594827760 0.360003500 H3 H 0.409477370 0.544356460 0.997526230 H4 H 1.199190250 0.632796110 0.511054200 H5 H 0.455065940 0.598878680 1.110539220 H6 H 0.855001980 0.717366360 0.586627610 H7 H 0.632785840 0.582326170 1.148582790 H8 H 0.288621000 0.666901480 1.224161360 H9 H 1.363065650 0.617055950 0.549740490 H10 H 0.823459110 0.568970660 1.157102130 H11 H 0.156748400 0.732798470 1.303503810 H12 H 0.696352420 0.780877710 0.696119820 H13 H 0.930536770 0.543478550 0.257083540 H14 H 0.390915910 0.495398540 0.864458620 #END data_TH5_01019 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 21.4839 _cell_length_b 7.6542 _cell_length_c 21.4344 _cell_angle_alpha 90.0 _cell_angle_beta 51.7387 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.280973380 0.948760280 0.625759680 C2 C 0.432738480 0.635375140 0.415143920 C3 C 0.172476320 1.135215700 0.638143320 C4 C 0.105253560 1.138488150 0.641482550 C5 C 0.309063700 0.692426750 0.543918410 C6 C 0.074206380 0.982221280 0.636958270 C7 C 0.463786990 0.791637040 0.419668680 C8 C 0.110350860 0.822519610 0.629087580 C9 C 0.255434890 0.821296650 0.692700870 C10 C 0.416980590 0.898694200 0.486866960 C11 C 0.223514840 0.659553630 0.617385660 C12 C 0.176679100 0.820475990 0.625835040 C13 C 0.234307890 0.716700490 0.810326220 C14 C 0.207781430 0.977025050 0.630369130 C15 C 0.260484790 0.847586150 0.753278040 C16 C 0.340167500 0.848973320 0.548450680 C17 C 0.354850410 0.585997750 0.477813130 C18 C 0.198366700 0.534884130 0.744220980 C19 C 0.224334180 0.664743960 0.688167150 C20 C 0.203265910 0.560428910 0.805799370 C21 C 0.180027600 0.445309760 0.926836490 C22 C 0.214035420 0.616496060 0.931793800 C23 C 0.592728280 0.740123240 0.287149210 C24 C 0.558713020 0.568949960 0.282189190 C25 C -0.032915990 1.141345590 0.648177860 C26 C 0.001098900 1.312531150 0.653127620 N1 N 0.067401780 1.294334260 0.649277650 N2 N 0.007259730 0.991625280 0.640512120 N3 N 0.238066120 0.736521480 0.872587070 N4 N 0.177935950 0.433797080 0.863815950 N5 N 0.541552280 0.835615320 0.355947540 N6 N 0.481409710 0.532907850 0.347185450 O1 O 0.219220760 0.643345300 0.983925050 O2 O 0.156867890 0.329555780 0.974845490 O3 O 0.659530560 0.787066500 0.234411600 O4 O 0.597172660 0.473294960 0.225315320 O5 O -0.090692570 1.138823640 0.650815090 O6 O -0.028333780 1.452631920 0.659880500 H1 H 0.305116780 1.070266970 0.629276440 H2 H 0.196036810 1.256926030 0.641699330 H3 H 0.085845730 0.702297560 0.625634890 H4 H 0.441584430 1.019398050 0.489775100 H5 H 0.199377170 0.538043720 0.613863420 H6 H 0.284417620 0.968076740 0.757323840 H7 H 0.331386430 0.464765750 0.473718480 H8 H 0.174240820 0.413430830 0.741257320 H9 H 0.564792870 0.948075360 0.358364520 H10 H 0.459805030 0.419690120 0.343065520 H11 H 0.155375990 0.320259000 0.861329030 H12 H 0.260348300 0.848672800 0.876632210 H13 H 0.089149650 1.408252880 0.652606250 H14 H -0.015838900 0.879853150 0.637315910 #END data_TH5_01020 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.3751 _cell_length_b 13.7426 _cell_length_c 21.901 _cell_angle_alpha 90.0 _cell_angle_beta 68.0317 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.181696070 0.709158090 0.678989530 C2 C 0.154542690 1.017787390 0.711998260 C3 C 0.289071280 0.651126570 0.581891330 C4 C 0.359674550 0.648967620 0.553314770 C5 C 0.206165450 0.864944080 0.719257060 C6 C 0.397996010 0.695446630 0.584524780 C7 C 0.116219540 0.971309110 0.680790630 C8 C 0.365754370 0.744135560 0.644342750 C9 C 0.168452370 0.668926310 0.747782230 C10 C 0.123050970 0.870955240 0.668814010 C11 C 0.252617720 0.795178720 0.736750600 C12 C 0.296049810 0.745912810 0.672203390 C13 C 0.118062950 0.566549990 0.842707050 C14 C 0.257659090 0.699348100 0.640937620 C15 C 0.124309520 0.594928770 0.779234670 C16 C 0.167774310 0.818381960 0.687991600 C17 C 0.199737970 0.963962390 0.731264640 C18 C 0.200985540 0.687940520 0.841690330 C19 C 0.206841170 0.715491510 0.779050030 C20 C 0.156380490 0.613032880 0.873919200 C21 C 0.106240180 0.509675070 0.973221770 C22 C 0.064263170 0.458757460 0.939031110 C23 C 0.061202870 1.126678820 0.671860970 C24 C 0.103189500 1.177596330 0.706042700 C25 C 0.504944690 0.645715680 0.495655540 C26 C 0.462964810 0.594806350 0.461463600 N1 N 0.393857610 0.601418900 0.493874100 N2 N 0.468091770 0.691456260 0.554331150 N3 N 0.074328470 0.492406470 0.876598940 N4 N 0.148553500 0.582453570 0.937062500 N5 N 0.071887410 1.027697310 0.662470600 N6 N 0.146119930 1.117730480 0.722929080 O1 O 0.025316150 0.393955590 0.965179290 O2 O 0.102273410 0.487281490 1.027849440 O3 O 0.021744890 1.170536430 0.654557410 O4 O 0.098717970 1.263876380 0.717209570 O5 O 0.565837400 0.645495880 0.472579040 O6 O 0.488882460 0.552180570 0.409897090 H1 H 0.151896990 0.673019100 0.654722260 H2 H 0.259875830 0.614912180 0.557329130 H3 H 0.395889130 0.779884570 0.668098010 H4 H 0.093148550 0.835680780 0.644620420 H5 H 0.282414100 0.831324400 0.761018010 H6 H 0.094415350 0.558474390 0.755509900 H7 H 0.229164420 1.000645770 0.755392240 H8 H 0.230414710 0.723453100 0.866289120 H9 H 0.043869270 0.995144470 0.639889310 H10 H 0.173455000 1.152305380 0.745415560 H11 H 0.175892060 0.615338230 0.960229720 H12 H 0.046320140 0.458165850 0.854690480 H13 H 0.366860420 0.567533410 0.470750350 H14 H 0.496441620 0.724688530 0.576286010 #END data_TH5_01021 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.6373 _cell_length_b 18.502 _cell_length_c 19.3361 _cell_angle_alpha 90.0 _cell_angle_beta 94.784 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.110927040 0.227022060 0.230245930 C2 C 0.093243130 0.380744190 0.396664320 C3 C -0.059137510 0.106165990 0.240915800 C4 C -0.220582940 0.071867370 0.247278150 C5 C -0.033626670 0.320855340 0.294006740 C6 C -0.373937720 0.113071190 0.249844140 C7 C 0.246599520 0.339542950 0.394097520 C8 C -0.366006540 0.188616540 0.246052640 C9 C 0.069987560 0.273204090 0.165357960 C10 C 0.259457220 0.288701650 0.341049300 C11 C -0.172888210 0.303279340 0.234995510 C12 C -0.206121540 0.222029600 0.239780910 C13 C 0.111133440 0.322270690 0.052655010 C14 C -0.052490130 0.180751220 0.237208850 C15 C 0.167070140 0.276923810 0.108200700 C16 C 0.120005090 0.279578290 0.291436100 C17 C -0.047421380 0.371150340 0.346184990 C18 C -0.139784860 0.359380030 0.113337560 C19 C -0.083641050 0.314484690 0.167929300 C20 C -0.042213660 0.363478380 0.055222540 C21 C -0.006990170 0.415976500 -0.060830660 C22 C 0.160998470 0.370837200 -0.063642180 C23 C 0.384567780 0.399358660 0.499786500 C24 C 0.216563300 0.444488940 0.502602140 C25 C -0.554372670 0.002765360 0.260364550 C26 C -0.386375860 -0.042371470 0.257559190 N1 N -0.234592010 -0.003126650 0.251230410 N2 N -0.531660830 0.076690320 0.256202390 N3 N 0.204095000 0.328028630 -0.006170190 N4 N -0.092958010 0.407856240 -0.001195180 N5 N 0.383250690 0.350875750 0.445382330 N6 N 0.086185420 0.430692510 0.450351160 O1 O 0.248545320 0.372902310 -0.112783680 O2 O -0.059412610 0.455637510 -0.107634890 O3 O 0.508506950 0.406076100 0.542299510 O4 O 0.200524650 0.488799140 0.547465570 O5 O -0.695828770 -0.024789820 0.265846500 O6 O -0.387864620 -0.107531510 0.260711040 H1 H 0.230173980 0.194984660 0.228251470 H2 H 0.058801300 0.073768440 0.238973520 H3 H -0.485492630 0.220010820 0.248086820 H4 H 0.378753950 0.257081570 0.339536680 H5 H -0.292128960 0.335319820 0.236994250 H6 H 0.285967850 0.245250230 0.105694310 H7 H -0.165549480 0.403323320 0.348643380 H8 H -0.258301000 0.391505840 0.114806890 H9 H 0.494836550 0.321521680 0.444206180 H10 H -0.023723180 0.460839960 0.452884690 H11 H -0.203426180 0.437936090 -0.000089740 H12 H 0.315112930 0.298600250 -0.008768950 H13 H -0.124958870 -0.033602630 0.249454840 H14 H -0.643516570 0.105722190 0.258124680 #END data_TH5_01022 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.78 _cell_length_b 21.9317 _cell_length_c 20.4981 _cell_angle_alpha 90.0 _cell_angle_beta 109.8324 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.189659080 0.906921390 0.130176160 C2 C 0.356773190 0.746608510 0.167047640 C3 C 0.035112140 0.902366880 0.030035770 C4 C -0.049177320 0.874136910 0.002122540 C5 C 0.230828270 0.803869730 0.175368980 C6 C -0.071985010 0.825405640 0.037220820 C7 C 0.379583260 0.795339820 0.131951860 C8 C -0.010526190 0.804852240 0.100267740 C9 C 0.190887360 0.924231740 0.202728420 C10 C 0.327503940 0.848626570 0.118562960 C11 C 0.147449630 0.816733180 0.195133340 C12 C 0.072519580 0.832971980 0.127446950 C13 C 0.209523370 0.989092620 0.301260040 C14 C 0.095367760 0.881792160 0.092285910 C15 C 0.211529590 0.980755870 0.234024590 C16 C 0.253678080 0.852688640 0.140208270 C17 C 0.281860230 0.751111190 0.188794220 C18 C 0.165900850 0.883242450 0.304260860 C19 C 0.168041740 0.875411900 0.237891580 C20 C 0.186722040 0.940360770 0.336360500 C21 C 0.204853880 1.004938030 0.439562720 C22 C 0.229834920 1.058321070 0.401112600 C23 C 0.510484910 0.738601750 0.121745410 C24 C 0.485492230 0.685215570 0.160186370 C25 C -0.222035880 0.815222220 -0.054085600 C26 C -0.197047990 0.868602330 -0.092537130 N1 N -0.112376960 0.893075080 -0.060440890 N2 N -0.156558380 0.798675350 0.007548230 N3 N 0.229745760 1.045110630 0.335172180 N4 N 0.185579480 0.950708950 0.403168000 N5 N 0.454652580 0.788874790 0.111268500 N6 N 0.410471310 0.694477900 0.179259060 O1 O 0.248181080 1.108183020 0.427020150 O2 O 0.202372550 1.010328960 0.497498230 O3 O 0.574503860 0.736455120 0.102217310 O4 O 0.528682190 0.638588680 0.172676910 O5 O -0.293943710 0.789729970 -0.076471100 O6 O -0.248133870 0.887579020 -0.146961610 H1 H 0.207396100 0.944813020 0.102885490 H2 H 0.052101370 0.940056250 0.002451980 H3 H -0.028846970 0.767093200 0.127021190 H4 H 0.345739850 0.886085280 0.091354540 H5 H 0.129718660 0.778839180 0.222424100 H6 H 0.229266250 1.018778500 0.207306420 H7 H 0.264785450 0.713124550 0.215926910 H8 H 0.148337320 0.845817070 0.331886220 H9 H 0.471960170 0.823687340 0.085872500 H10 H 0.394830120 0.658907650 0.204546250 H11 H 0.169233250 0.915949090 0.429166970 H12 H 0.246341650 1.080730450 0.310479780 H13 H -0.096859490 0.928208920 -0.086389580 H14 H -0.173986330 0.763433080 0.032294000 #END data_TH5_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 18.279 _cell_length_b 12.0082 _cell_length_c 12.6151 _cell_angle_alpha 90.0 _cell_angle_beta 81.5217 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.313899810 0.777999420 0.173960490 C2 C 0.095640300 0.678254810 0.122544630 C3 C 0.414828980 0.795397740 0.006209850 C4 C 0.437876740 0.846559220 -0.092921760 C5 C 0.192954260 0.813525430 0.119867230 C6 C 0.393028330 0.926960030 -0.131917510 C7 C 0.140486750 0.597855110 0.161543630 C8 C 0.325084440 0.956280820 -0.071824130 C9 C 0.299020030 0.878573640 0.248293080 C10 C 0.212024590 0.625781890 0.179729190 C11 C 0.230897190 0.926797740 0.101790750 C12 C 0.302759250 0.905372030 0.025932330 C13 C 0.306066770 0.992149900 0.403532570 C14 C 0.347689440 0.824827520 0.064999550 C15 C 0.324941610 0.894676120 0.344753390 C16 C 0.237882570 0.732979870 0.158934260 C17 C 0.122281980 0.786669600 0.101690830 C18 C 0.235192360 1.055555230 0.266729400 C19 C 0.254088200 0.959118490 0.209229270 C20 C 0.261214350 1.072547300 0.364541440 C21 C 0.266385840 1.193386000 0.522725330 C22 C 0.315517570 1.105312220 0.565440310 C23 C 0.042269790 0.454663750 0.166151350 C24 C -0.006856020 0.542736900 0.123419500 C25 C 0.483882400 0.953098880 -0.296539400 C26 C 0.533009350 0.865016320 -0.253824800 N1 N 0.505017930 0.819950600 -0.155376830 N2 N 0.418140270 0.975696350 -0.230918270 N3 N 0.330707040 1.012508040 0.501188960 N4 N 0.243818730 1.168247930 0.425659010 N5 N 0.111725670 0.491059340 0.181167310 N6 N 0.024849740 0.646806610 0.105630130 O1 O 0.339000180 1.116935390 0.649321820 O2 O 0.248947380 1.278392580 0.571011080 O3 O 0.021291560 0.360438620 0.185098490 O4 O -0.068758680 0.521884550 0.106752970 O5 O 0.501806750 0.998976950 -0.381553100 O6 O 0.591859740 0.837501200 -0.303256470 H1 H 0.348770990 0.715480700 0.204283980 H2 H 0.449962770 0.733261350 0.035671560 H3 H 0.290782100 1.018617660 -0.102739480 H4 H 0.246293210 0.562919500 0.209927480 H5 H 0.196021440 0.989310670 0.071468180 H6 H 0.359694950 0.832962160 0.375651700 H7 H 0.087115770 0.848286320 0.071517940 H8 H 0.200503290 1.118313280 0.237261350 H9 H 0.143465540 0.432106590 0.209352040 H10 H -0.008178260 0.703971440 0.077481750 H11 H 0.211479220 1.227060620 0.398529040 H12 H 0.363138860 0.955198760 0.530378770 H13 H 0.537997240 0.762021950 -0.128270920 H14 H 0.386351390 1.033897080 -0.260127810 #END data_TH5_01024 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 17.7811 _cell_length_b 16.5035 _cell_length_c 19.8119 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.506555820 0.279605970 0.305597960 C2 C 0.718006620 0.154945770 0.285043800 C3 C 0.389989310 0.194007920 0.340662320 C4 C 0.356431930 0.143314570 0.388745520 C5 C 0.619582380 0.215487580 0.351335540 C6 C 0.395276000 0.123224340 0.447998960 C7 C 0.679164790 0.175038020 0.225790490 C8 C 0.467718760 0.153804330 0.459230160 C9 C 0.526952890 0.353701470 0.348122410 C10 C 0.610075150 0.215629380 0.229531110 C11 C 0.578446130 0.242424420 0.415258870 C12 C 0.500421880 0.203793880 0.411508770 C13 C 0.533681300 0.494833810 0.377848740 C14 C 0.461506970 0.223921730 0.352148860 C15 C 0.510862860 0.433715180 0.333230070 C16 C 0.580669300 0.235614490 0.291975280 C17 C 0.687802170 0.175424430 0.348102320 C18 C 0.588598030 0.393516310 0.451794010 C19 C 0.565869750 0.333575640 0.407481960 C20 C 0.572529830 0.474744840 0.437099690 C21 C 0.581275640 0.619277630 0.470517400 C22 C 0.538721100 0.641284450 0.405609290 C23 C 0.778809300 0.113588800 0.154684170 C24 C 0.821356330 0.091571520 0.219594930 C25 C 0.288793710 0.039176220 0.488485620 C26 C 0.246243980 0.061179160 0.423573150 N1 N 0.284494900 0.111518580 0.379661060 N2 N 0.359741230 0.072599660 0.494442490 N3 N 0.518899770 0.576412020 0.365255910 N4 N 0.594157840 0.537496700 0.480032710 N5 N 0.711304220 0.153489350 0.164160690 N6 N 0.786549240 0.114574320 0.278941840 O1 O 0.523843550 0.710528600 0.391201490 O2 O 0.601838720 0.670186210 0.510190710 O3 O 0.803000280 0.097000200 0.099451630 O4 O 0.880989620 0.056631000 0.218441770 O5 O 0.261793560 -0.004316800 0.531067010 O6 O 0.183797090 0.036010920 0.412070320 H1 H 0.476353570 0.295227810 0.259523260 H2 H 0.359435150 0.209191050 0.294963110 H3 H 0.497304430 0.137879690 0.505266310 H4 H 0.580459560 0.230901550 0.183357240 H5 H 0.608653050 0.226800450 0.461330580 H6 H 0.480820610 0.449916090 0.287499870 H7 H 0.718325640 0.159594870 0.393665710 H8 H 0.618702930 0.378614920 0.497796850 H9 H 0.683908230 0.167601290 0.120933330 H10 H 0.815248100 0.099662310 0.321292990 H11 H 0.622252850 0.523925220 0.523018210 H12 H 0.490895300 0.591854900 0.322662950 H13 H 0.255752220 0.125482180 0.337109810 H14 H 0.387095280 0.057554760 0.537472610 #END data_TH5_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 11.4257 _cell_length_b 21.7277 _cell_length_c 19.4309 _cell_angle_alpha 90.0 _cell_angle_beta 33.9164 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.072104770 0.783430790 0.948910470 C2 C 0.249356220 0.671103450 1.035428120 C3 C 0.191348410 0.897994630 0.891437010 C4 C 0.358018270 0.940005270 0.811897210 C5 C 0.324176710 0.722771050 0.892220990 C6 C 0.565378490 0.918679350 0.713410680 C7 C 0.041995630 0.692427020 1.133914220 C8 C 0.606285210 0.855320740 0.694363340 C9 C 0.130794260 0.743461620 0.858461810 C10 C -0.024163550 0.729164170 1.111046210 C11 C 0.455869300 0.743961970 0.766640730 C12 C 0.440858950 0.814176160 0.773309050 C13 C 0.080866510 0.690613630 0.775285090 C14 C 0.233124070 0.835540640 0.871972110 C15 C 0.002351510 0.727927050 0.866473740 C16 C 0.116442770 0.744134500 0.990885070 C17 C 0.390782760 0.686492520 0.913966500 C18 C 0.417275820 0.685247340 0.669406710 C19 C 0.338527160 0.722095040 0.759799190 C20 C 0.288220910 0.669284010 0.676803250 C21 C 0.246469430 0.613818010 0.586451060 C22 C 0.019319220 0.637181870 0.694336100 C23 C -0.044845990 0.640155390 1.286137880 C24 C 0.182317830 0.616800590 1.178249470 C25 C 0.703818600 1.025361390 0.646899870 C26 C 0.476662480 1.048723040 0.754794110 N1 N 0.324613380 1.003417000 0.827384210 N2 N 0.726298160 0.962106250 0.636603730 N3 N -0.041916330 0.673598850 0.778951330 N4 N 0.359758220 0.632278250 0.588179700 N5 N -0.093323720 0.675992760 1.253233830 N6 N 0.308355800 0.634681630 1.062452850 O1 O -0.096630080 0.624429070 0.703910990 O2 O 0.319771740 0.581609820 0.506134940 O3 O -0.171252170 0.627873920 1.391993190 O4 O 0.245175180 0.585068060 1.194220590 O5 O 0.851519650 1.060100500 0.576453100 O6 O 0.435110370 1.102925670 0.774245640 H1 H -0.089134420 0.800011800 1.025492550 H2 H 0.031404000 0.914984020 0.967397490 H3 H 0.767378330 0.839293680 0.617849480 H4 H -0.185025990 0.745434650 1.187945240 H5 H 0.617104700 0.727378250 0.690064970 H6 H -0.158394460 0.744195310 0.942327090 H7 H 0.550956890 0.669745110 0.838386380 H8 H 0.577559410 0.668491950 0.592789520 H9 H -0.243562790 0.691046980 1.325300840 H10 H 0.457606850 0.618943030 0.992278840 H11 H 0.509166850 0.616527650 0.516508530 H12 H -0.191990920 0.688647720 0.849522690 H13 H 0.175697630 1.019509710 0.898117940 H14 H 0.876866600 0.947399530 0.565088130 #END data_TH5_01026 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 24.3435 _cell_length_b 10.4045 _cell_length_c 12.7666 _cell_angle_alpha 90.0 _cell_angle_beta 81.9439 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.114569080 0.319597690 0.692163770 C2 C -0.054092680 0.370437250 0.634258590 C3 C 0.130725220 0.270362880 0.885388490 C4 C 0.120848850 0.188219700 0.972983050 C5 C 0.023047200 0.238904990 0.666545460 C6 C 0.088353050 0.077699400 0.968257460 C7 C -0.021597030 0.480956900 0.638980190 C8 C 0.065698320 0.049208960 0.875933800 C9 C 0.138522110 0.226909900 0.604613090 C10 C 0.033579320 0.470004590 0.657628880 C11 C 0.054427990 0.115056750 0.683417410 C12 C 0.075650740 0.130804430 0.789848210 C13 C 0.202969970 0.148621730 0.458452860 C14 C 0.108206210 0.241523110 0.794581630 C15 C 0.186723090 0.243363080 0.534517440 C16 C 0.055601280 0.349624420 0.671278210 C17 C -0.031447190 0.248844590 0.648178160 C18 C 0.121695730 0.022215630 0.525052440 C19 C 0.105966650 0.116191530 0.599875870 C20 C 0.170472600 0.038105810 0.453721790 C21 C 0.235385440 -0.047769950 0.302852080 C22 C 0.270983850 0.073297710 0.308032340 C23 C -0.099587110 0.621709330 0.605896850 C24 C -0.135186910 0.500638510 0.600734140 C25 C 0.099850160 0.017603700 1.151939910 C26 C 0.135444400 0.138680040 1.157119390 N1 N 0.142549030 0.212812320 1.066414130 N2 N 0.079599540 -0.001279240 1.057261340 N3 N 0.251162270 0.160431760 0.385945700 N4 N 0.188208740 -0.053651980 0.376778440 N5 N -0.045825400 0.599940410 0.624683750 N6 N -0.108772300 0.385848800 0.615528040 O1 O 0.313255630 0.090449170 0.247982830 O2 O 0.248005010 -0.131490950 0.238499440 O3 O -0.117598960 0.728082100 0.594280730 O4 O -0.182859800 0.506144540 0.584829970 O5 O 0.090397390 -0.055449800 1.225730890 O6 O 0.155641810 0.166506790 1.235229370 H1 H 0.139836100 0.405536720 0.695836310 H2 H 0.155940190 0.355670140 0.889866550 H3 H 0.040600580 -0.036589150 0.873098530 H4 H 0.058378490 0.556165130 0.661138800 H5 H 0.029157640 0.029123520 0.679742590 H6 H 0.212176460 0.328554700 0.537506940 H7 H -0.056957430 0.163895250 0.644369500 H8 H 0.096835460 -0.063694820 0.520716360 H9 H -0.022868950 0.680619930 0.627874910 H10 H -0.132749270 0.306907690 0.611908280 H11 H 0.165170170 -0.133980600 0.372396350 H12 H 0.275054810 0.239725360 0.388388370 H13 H 0.166092220 0.292280120 1.071014830 H14 H 0.056215770 -0.081439960 1.055034070 #END data_TH5_01027 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.9602 _cell_length_b 20.6424 _cell_length_c 30.5818 _cell_angle_alpha 90.0 _cell_angle_beta 71.1362 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.346490950 0.656870600 0.892069380 C2 C 0.124523260 0.813629220 0.896050940 C3 C 0.328824360 0.552989660 0.846777240 C4 C 0.331875440 0.525401390 0.804512540 C5 C 0.283529400 0.749796550 0.858009790 C6 C 0.352990710 0.564349510 0.765036430 C7 C 0.103409500 0.774683280 0.935527470 C8 C 0.371073590 0.630926770 0.767784060 C9 C 0.457228380 0.690686800 0.879200210 C10 C 0.173005910 0.722983590 0.936123130 C11 C 0.385568380 0.728953230 0.819010580 C12 C 0.367910690 0.657759510 0.809635360 C13 C 0.631103940 0.720260990 0.885810770 C14 C 0.346759440 0.618740740 0.849182600 C15 C 0.532870850 0.685871060 0.902217210 C16 C 0.262376210 0.710779130 0.897557200 C17 C 0.215257660 0.800919000 0.857127380 C18 C 0.575119440 0.763812990 0.823227760 C19 C 0.478380760 0.729707420 0.839653670 C20 C 0.652216690 0.759212650 0.846336780 C21 C 0.832434470 0.791513620 0.851300100 C22 C 0.809304630 0.748845580 0.894543140 C23 C -0.061466340 0.838667220 0.976591070 C24 C -0.038342440 0.881327940 0.933343970 C25 C 0.338604140 0.469963370 0.717147100 C26 C 0.315464520 0.427298140 0.760392560 N1 N 0.314350140 0.459413560 0.800190860 N2 N 0.355251250 0.534861160 0.723720380 N3 N 0.710097540 0.717111370 0.907705200 N4 N 0.750994120 0.792568570 0.831239090 N5 N 0.012230070 0.789088210 0.973455820 N6 N 0.053135490 0.864535210 0.896986150 O1 O 0.873667860 0.743644530 0.915384690 O2 O 0.916075080 0.821850370 0.836110860 O3 O -0.138754370 0.848088630 1.010785910 O4 O -0.096372490 0.926286070 0.931506300 O5 O 0.341856140 0.447998650 0.680139130 O6 O 0.299426950 0.369788560 0.759415060 H1 H 0.330071110 0.626587050 0.922765600 H2 H 0.312413810 0.522409590 0.877130130 H3 H 0.387348160 0.660646680 0.737019940 H4 H 0.155926830 0.693127920 0.966856950 H5 H 0.401981610 0.759239940 0.788316180 H6 H 0.517327600 0.655854180 0.932805040 H7 H 0.230872100 0.831363780 0.826743990 H8 H 0.592262440 0.794102620 0.792701510 H9 H -0.004066110 0.761388320 1.002215490 H10 H 0.067329510 0.893080450 0.868729430 H11 H 0.767395250 0.820890230 0.802776310 H12 H 0.695999990 0.689182690 0.936256770 H13 H 0.298986880 0.430670700 0.828403450 H14 H 0.370396490 0.562367560 0.694917640 #END data_TH5_01028 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 34.7727 _cell_length_b 7.4626 _cell_length_c 10.8015 _cell_angle_alpha 90.0 _cell_angle_beta 80.1368 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.359437010 0.700802630 0.004819780 C2 C 0.467954130 0.705974970 0.145948870 C3 C 0.363014240 0.665725340 -0.236623480 C4 C 0.374732870 0.561266430 -0.344272780 C5 C 0.416385540 0.554650900 0.065250330 C6 C 0.393487320 0.396745240 -0.335007430 C7 C 0.449199450 0.870494640 0.136688290 C8 C 0.400543820 0.336513770 -0.218084090 C9 C 0.334500160 0.568167450 0.091883720 C10 C 0.413801300 0.876617060 0.091354410 C11 C 0.394146550 0.396321370 0.021968370 C12 C 0.388882790 0.440456070 -0.112314130 C13 C 0.278320280 0.460744670 0.233931380 C14 C 0.370093720 0.605272960 -0.121595870 C15 C 0.297269860 0.597180370 0.157669740 C16 C 0.397597360 0.719468240 0.055970020 C17 C 0.451330780 0.547397770 0.109888390 C18 C 0.334799070 0.267976120 0.176222170 C19 C 0.353288920 0.403350460 0.101170010 C20 C 0.297075440 0.296228200 0.243204280 C21 C 0.240043380 0.177793890 0.390043970 C22 C 0.219498470 0.358016970 0.379889420 C23 C 0.501473450 1.034172760 0.219464180 C24 C 0.522020610 0.853947360 0.229598050 C25 C 0.399157490 0.343710200 -0.564110520 C26 C 0.378615480 0.523943760 -0.574261720 N1 N 0.368312150 0.615942030 -0.462467810 N2 N 0.404642690 0.297243820 -0.444520750 N3 N 0.240800710 0.482987440 0.302205610 N4 N 0.277132950 0.164296610 0.320172250 N5 N 0.466786100 1.024874820 0.173611520 N6 N 0.503114680 0.706177000 0.191561030 O1 O 0.187021620 0.387429930 0.436114590 O2 O 0.224680060 0.057051200 0.454711030 O3 O 0.514866000 1.173587600 0.249619220 O4 O 0.552533880 0.843213660 0.268181040 O5 O 0.409696280 0.249997830 -0.654669850 O6 O 0.372043520 0.580399380 -0.673280440 H1 H 0.344854480 0.828731330 -0.002381940 H2 H 0.348516450 0.792877510 -0.244820150 H3 H 0.415083760 0.208956660 -0.211938240 H4 H 0.399521400 1.004671130 0.084553430 H5 H 0.408731240 0.268399280 0.029174610 H6 H 0.282492590 0.724040470 0.151145420 H7 H 0.466085920 0.420736690 0.117434480 H8 H 0.349059240 0.140129480 0.184055650 H9 H 0.453583070 1.144679800 0.167463550 H10 H 0.516999780 0.588371410 0.198778180 H11 H 0.290303380 0.044779360 0.327805380 H12 H 0.226885690 0.601084130 0.296458120 H13 H 0.354804970 0.734469910 -0.470637700 H14 H 0.418217790 0.178149980 -0.439308410 #END data_TH5_01029 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.4652 _cell_length_b 19.7141 _cell_length_c 18.7126 _cell_angle_alpha 90.0 _cell_angle_beta 81.2185 _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 0.995767560 0.222782460 0.718890980 C2 C 1.251936270 0.381277970 0.581429890 C3 C 1.137850590 0.102103560 0.703605820 C4 C 1.289847430 0.060917620 0.705892060 C5 C 1.234408750 0.306663890 0.683972090 C6 C 1.449900800 0.089104480 0.723493820 C7 C 1.091881060 0.353093500 0.563829220 C8 C 1.458126400 0.158506890 0.738825490 C9 C 0.969900840 0.255260230 0.793939720 C10 C 1.002858200 0.301348780 0.606715280 C11 C 1.291981020 0.274949100 0.751466240 C12 C 1.307484560 0.198789670 0.736442520 C13 C 0.809787710 0.290343530 0.909395070 C14 C 1.147140720 0.170551590 0.718810380 C15 C 0.810488350 0.258556740 0.842376450 C16 C 1.074066600 0.278427220 0.666338740 C17 C 1.323141230 0.357749640 0.641936620 C18 C 1.130752340 0.314966170 0.877595820 C19 C 1.130241780 0.283500460 0.811572680 C20 C 0.969836650 0.318534600 0.926995280 C21 C 0.812293540 0.356009480 1.046829310 C22 C 0.636965340 0.325129510 1.027547970 C23 C 1.102435270 0.428696010 0.457315670 C24 C 1.277781000 0.459567160 0.476592880 C25 C 1.604507620 -0.022580930 0.710980260 C26 C 1.429179610 -0.053457430 0.691692550 N1 N 1.287745030 -0.008353540 0.691023810 N2 N 1.597791380 0.046247980 0.725119450 N3 N 0.652859090 0.295057580 0.960168070 N4 N 0.962896860 0.349670230 0.994261050 N5 N 1.025920860 0.378048100 0.503162930 N6 N 1.335960030 0.432649350 0.537261320 O1 O 0.495722860 0.327187680 1.068650440 O2 O 0.817125540 0.383783170 1.103999980 O3 O 1.036892950 0.447614780 0.405656850 O4 O 1.358336110 0.504199490 0.440989540 O5 O 1.738245130 -0.056387010 0.713480900 O6 O 1.416850650 -0.112986550 0.678116620 H1 H 0.871313430 0.200866820 0.705203610 H2 H 1.014606740 0.079778830 0.689922950 H3 H 1.582682670 0.179821460 0.752390050 H4 H 0.879042210 0.279873090 0.592616540 H5 H 1.416435150 0.296868440 0.765149360 H6 H 0.685854980 0.236895150 0.829283380 H7 H 1.447119160 0.379913770 0.655090870 H8 H 1.253909770 0.336951450 0.891751130 H9 H 0.910451610 0.358191080 0.489776360 H10 H 1.451661680 0.453494310 0.549292280 H11 H 1.077413210 0.370257460 1.007737510 H12 H 0.536217210 0.274936720 0.948221230 H13 H 1.173119390 -0.029433040 0.678216510 H14 H 1.714318940 0.065875330 0.737741850 #END data_TH5_01030 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.4253 _cell_length_b 12.6304 _cell_length_c 22.4985 _cell_angle_alpha 90.0 _cell_angle_beta 148.6156 _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 0.242080930 1.232574950 0.887966220 C2 C 0.391100300 1.087192870 0.965703800 C3 C 0.272936710 1.422114480 0.967135660 C4 C 0.286169470 1.528376020 0.970689270 C5 C 0.295143170 1.208926170 0.860578570 C6 C 0.283984460 1.561732050 0.908352450 C7 C 0.393284060 1.053833780 1.028037770 C8 C 0.268566690 1.488860980 0.842399890 C9 C 0.168362950 1.213973740 0.759665410 C10 C 0.345994760 1.098505030 1.006261750 C11 C 0.238037650 1.294306360 0.772598880 C12 C 0.255575730 1.384133740 0.839377850 C13 C 0.044014200 1.158017220 0.585631200 C14 C 0.257763240 1.350717880 0.901825520 C15 C 0.107808140 1.169554970 0.704558180 C16 C 0.297331930 1.175508810 0.923026970 C17 C 0.341623900 1.165257830 0.881524150 C18 C 0.103437110 1.236289760 0.579820590 C19 C 0.166174350 1.247386330 0.697215580 C20 C 0.041830110 1.191366010 0.523294660 C21 C -0.086448550 1.135260350 0.340988120 C22 C -0.084055180 1.098724690 0.409275590 C23 C 0.492286500 0.926774570 1.139299220 C24 C 0.489898880 0.963325570 1.071021180 C25 C 0.313184340 1.746412900 0.976445830 C26 C 0.315583630 1.709870730 1.044740640 N1 N 0.301725340 1.603559230 1.035144780 N2 N 0.297494060 1.668174580 0.914391910 N3 N -0.018536380 1.113767100 0.525892000 N4 N -0.022766250 1.178365090 0.405137340 N5 N 0.443366950 0.975979870 1.110964740 N6 N 0.439132430 1.040593970 0.990208810 O1 O -0.135983470 1.059676900 0.363671260 O2 O -0.140374300 1.126668020 0.238491580 O3 O 0.534111170 0.859732510 1.212444170 O4 O 0.529740240 0.926744870 1.087291310 O5 O 0.324305280 1.837229010 0.977367260 O6 O 0.328710830 1.770239970 1.102570360 H1 H 0.243780480 1.206635560 0.936437800 H2 H 0.274756610 1.397111650 1.015705220 H3 H 0.267007620 1.515500120 0.794464060 H4 H 0.348129060 1.072123220 1.055002110 H5 H 0.236342010 1.320239710 0.724131380 H6 H 0.108926410 1.143481550 0.752012620 H7 H 0.340373450 1.190517180 0.833751270 H8 H 0.101174480 1.261846230 0.530764720 H9 H 0.445576560 0.951081320 1.156669970 H10 H 0.438191400 1.063881640 0.945892300 H11 H -0.025168890 1.202080970 0.358968010 H12 H -0.017781610 1.089306440 0.569755180 H13 H 0.303502410 1.580645970 1.080630750 H14 H 0.296107270 1.693439970 0.869837180 #END data_TH5_01031 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.4626 _cell_length_b 13.7393 _cell_length_c 19.868 _cell_angle_alpha 90.0 _cell_angle_beta 85.38 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.060453170 0.144429890 0.271550730 C2 C -0.332634810 0.226314090 0.253926800 C3 C 0.110256270 0.041155140 0.376104920 C4 C 0.088979260 -0.045066670 0.412983190 C5 C -0.159447070 0.110700830 0.245070100 C6 C 0.005912320 -0.116134450 0.390779790 C7 C -0.249568590 0.297382800 0.276127740 C8 C -0.055967330 -0.101053420 0.331676220 C9 C 0.103028430 0.105445160 0.201236540 C10 C -0.120626180 0.274691400 0.282786440 C11 C -0.093281540 0.012904480 0.230458320 C12 C -0.034428440 -0.015745130 0.295585890 C13 C 0.235905360 0.090330380 0.097189230 C14 C 0.048790680 0.055450230 0.317828720 C15 C 0.210443060 0.133488330 0.160757770 C16 C -0.076231160 0.181897160 0.267312720 C17 C -0.286848900 0.132477130 0.238358930 C18 C 0.044218030 -0.008712080 0.116324190 C19 C 0.019809050 0.034251310 0.178991520 C20 C 0.152834630 0.019267810 0.074983440 C21 C 0.285919310 0.000354030 -0.033300490 C22 C 0.376917240 0.078202580 -0.008976000 C23 C -0.424193680 0.419887720 0.286281770 C24 C -0.515193630 0.342031160 0.261967150 C25 C 0.043420400 -0.223058220 0.487835010 C26 C 0.134409130 -0.145202640 0.512160840 N1 N 0.148476230 -0.063119940 0.472050540 N2 N -0.012437200 -0.200787310 0.429040570 N3 N 0.342803770 0.115933570 0.054409030 N4 N 0.181880290 -0.021722730 0.011392120 N5 N -0.299231530 0.389760000 0.291048720 N6 N -0.460139170 0.252093170 0.248036900 O1 O 0.471410460 0.104224110 -0.043120150 O2 O 0.304613660 -0.038492860 -0.087704200 O3 O -0.460024680 0.501506410 0.300157450 O4 O -0.626842440 0.358781700 0.255593640 O5 O 0.022613760 -0.298228060 0.518225030 O6 O 0.189398450 -0.155503720 0.562821380 H1 H 0.125041820 0.199692090 0.288814670 H2 H 0.174747360 0.095705360 0.393729580 H3 H -0.120086410 -0.156529370 0.314927750 H4 H -0.057122850 0.330238020 0.300015430 H5 H -0.157877710 -0.042352320 0.213194280 H6 H 0.275361050 0.188429370 0.177468580 H7 H -0.351948830 0.077995710 0.221210690 H8 H -0.019477110 -0.063790550 0.098655270 H9 H -0.240391430 0.441847120 0.307136340 H10 H -0.521270690 0.201534880 0.232065290 H11 H 0.122776880 -0.073142660 -0.005331730 H12 H 0.403667820 0.167155780 0.069753020 H13 H 0.208713130 -0.012459100 0.488720760 H14 H -0.072158770 -0.252772620 0.413639700 #END data_TH5_01032 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 18.9881 _cell_length_b 12.304 _cell_length_c 25.3708 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.626846680 0.603815940 0.398004820 C2 C 0.602553950 0.939297080 0.442665150 C3 C 0.697439850 0.562678780 0.312360440 C4 C 0.761300420 0.571258470 0.284997670 C5 C 0.669871230 0.774319170 0.435635420 C6 C 0.819069850 0.623071940 0.308495710 C7 C 0.544783880 0.887483930 0.419169110 C8 C 0.813038450 0.666362720 0.359380260 C9 C 0.650162330 0.549376200 0.449275160 C10 C 0.549785350 0.778339040 0.403851560 C11 C 0.733761000 0.699709220 0.441493280 C12 C 0.749816390 0.657542280 0.386105940 C13 C 0.648145610 0.418864080 0.519851180 C14 C 0.691942980 0.605633190 0.362565830 C15 C 0.620275450 0.458762570 0.472512880 C16 C 0.611997410 0.722412880 0.412095740 C17 C 0.665387950 0.882021440 0.450870370 C18 C 0.735868280 0.562448290 0.519536630 C19 C 0.708034640 0.601285380 0.472817010 C20 C 0.705911630 0.470681180 0.543351370 C21 C 0.706541600 0.338571870 0.617195020 C22 C 0.643259780 0.281810800 0.591452550 C23 C 0.472685210 1.055108910 0.425326290 C24 C 0.535973030 1.111871960 0.451061220 C25 C 0.893259180 0.590093010 0.229633520 C26 C 0.829973170 0.533341010 0.203890730 N1 N 0.769662590 0.529392370 0.234316160 N2 N 0.881569550 0.629763600 0.279834340 N3 N 0.620020240 0.327833820 0.544911610 N4 N 0.731920090 0.428214090 0.590436010 N5 N 0.483324210 0.947579060 0.411764300 N6 N 0.595230260 1.047945290 0.457283480 O1 O 0.616019410 0.202597490 0.610759310 O2 O 0.732029470 0.306635360 0.657942870 O3 O 0.417687130 1.101695210 0.417617520 O4 O 0.533704790 1.205752530 0.464786940 O5 O 0.949111410 0.599122800 0.207324940 O6 O 0.833097270 0.495098390 0.160132780 H1 H 0.581925600 0.563528970 0.379734210 H2 H 0.653039920 0.522408170 0.293814030 H3 H 0.858076990 0.706315170 0.377212270 H4 H 0.504755670 0.738991220 0.385693790 H5 H 0.778678880 0.740003310 0.459764590 H6 H 0.575548620 0.418049370 0.454645950 H7 H 0.709797450 0.922889920 0.469093650 H8 H 0.780575360 0.601960610 0.538053520 H9 H 0.441160230 0.911253380 0.394845820 H10 H 0.636504170 1.086453410 0.474295900 H11 H 0.773623370 0.464764270 0.607872710 H12 H 0.578288410 0.289554560 0.528411000 H13 H 0.728401690 0.491762760 0.216830070 H14 H 0.923745780 0.666954720 0.296287360 #END data_TH5_01033 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 7.5951 _cell_length_b 21.3907 _cell_length_c 10.9856 _cell_angle_alpha 90.0 _cell_angle_beta 59.8154 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.747084320 0.688950780 0.366541440 C2 C 0.465282200 0.843355120 0.277875070 C3 C 0.733528500 0.688933220 0.608038450 C4 C 0.613170970 0.688937190 0.755212100 C5 C 0.451410220 0.745967870 0.391860290 C6 C 0.400249010 0.688940140 0.819704500 C7 C 0.678202590 0.843351580 0.213378700 C8 C 0.307462300 0.688941090 0.737090910 C9 C 0.664706560 0.631953390 0.327199890 C10 C 0.777880770 0.794244830 0.238544360 C11 C 0.353025950 0.688956860 0.485897400 C12 C 0.427395860 0.688939850 0.591906180 C13 C 0.678182820 0.534586880 0.213258840 C14 C 0.640702720 0.688935610 0.527297250 C15 C 0.777860480 0.583680940 0.238465120 C16 C 0.664715160 0.745964960 0.327250220 C17 C 0.351807750 0.794251320 0.367604910 C18 C 0.351800940 0.583689410 0.367502290 C19 C 0.451399780 0.631957160 0.391804460 C20 C 0.465262910 0.534591560 0.277742570 C21 C 0.469187170 0.434226460 0.163327470 C22 C 0.702432300 0.434222470 0.092684310 C23 C 0.702469850 0.943729790 0.092840990 C24 C 0.469219370 0.943736640 0.163505380 C25 C 0.361905390 0.688961010 1.057652510 C26 C 0.595153470 0.688962840 0.987003280 N1 N 0.698961720 0.688943600 0.841488340 N2 N 0.286503310 0.688950460 0.966419540 N3 N 0.784939880 0.484804710 0.124759960 N4 N 0.372482160 0.484815130 0.249670610 N5 N 0.784963470 0.893141650 0.124911020 N6 N 0.372509980 0.893145770 0.249838970 O1 O 0.805408140 0.392779010 0.014737460 O2 O 0.377842920 0.392780960 0.144253810 O3 O 0.805458810 0.985170450 0.014890680 O4 O 0.377879370 0.985186630 0.144441520 O5 O 0.253105170 0.688986760 1.184063730 O6 O 0.680681020 0.688996600 1.054553940 H1 H 0.912646760 0.688949300 0.316390910 H2 H 0.898226680 0.688928920 0.559163320 H3 H 0.142512290 0.688944680 0.788064740 H4 H 0.942767790 0.794691890 0.188095820 H5 H 0.187464230 0.688962430 0.536041970 H6 H 0.942746960 0.583229080 0.188022730 H7 H 0.187046790 0.794701490 0.417002290 H8 H 0.187040500 0.583245430 0.416893460 H9 H 0.938812170 0.893782030 0.077576970 H10 H 0.218842420 0.893793150 0.295664510 H11 H 0.218815370 0.484171460 0.295486170 H12 H 0.938788080 0.484158440 0.077430190 H13 H 0.852537980 0.688951120 0.796426760 H14 H 0.132564390 0.688954850 1.014503530 #END data_TH5_01034 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.2495 _cell_length_b 26.2478 _cell_length_c 16.4683 _cell_angle_alpha 90.0 _cell_angle_beta 95.0419 _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 0.431137250 0.874401180 0.946653710 C2 C 0.422450910 0.918720260 1.197122000 C3 C 0.542345770 0.868281130 0.892546360 C4 C 0.602324660 0.845690820 0.899538820 C5 C 0.441563310 0.857592440 1.093274350 C6 C 0.617463750 0.808829090 0.959697130 C7 C 0.407309670 0.955581460 1.136964730 C8 C 0.572640580 0.794520310 1.012927330 C9 C 0.387902700 0.827806160 0.938220000 C10 C 0.409362790 0.943226680 1.054462550 C11 C 0.459155070 0.806180910 1.057990560 C12 C 0.513556830 0.817009330 1.005602960 C13 C 0.303069850 0.774906820 0.880255100 C14 C 0.498389970 0.853936960 0.945334820 C15 C 0.338276530 0.820013360 0.879399730 C16 C 0.426396230 0.894520520 1.033008280 C17 C 0.439660420 0.869463770 1.174842850 C18 C 0.368564910 0.746254270 0.999782560 C19 C 0.403067390 0.790878370 0.998488790 C20 C 0.318205640 0.738046580 0.940416230 C21 C 0.231476300 0.681792230 0.883478190 C22 C 0.214894260 0.722171870 0.817576000 C23 C 0.386886580 1.020313160 1.241193060 C24 C 0.403479070 0.979933970 1.307094350 C25 C 0.725312390 0.798615240 0.915322790 C26 C 0.708729680 0.838998860 0.849425850 N1 N 0.648364610 0.858768200 0.847914630 N2 N 0.677691800 0.787362720 0.964450110 N3 N 0.252598780 0.765150080 0.822401920 N4 N 0.281917690 0.693747130 0.938945150 N5 N 0.390450810 1.004089410 1.161899510 N6 N 0.419775930 0.932683220 1.278431770 O1 O 0.171874380 0.716490760 0.765429770 O2 O 0.202278330 0.642466800 0.886226930 O3 O 0.371832590 1.063133820 1.257963300 O4 O 0.402256380 0.989115270 1.378768970 O5 O 0.776460090 0.778312210 0.923279970 O6 O 0.746063900 0.852344760 0.802487200 H1 H 0.419364400 0.903064400 0.899877620 H2 H 0.531104160 0.896777000 0.845764770 H3 H 0.584839120 0.765948360 1.059286010 H4 H 0.397555900 0.972043400 1.008372870 H5 H 0.470926590 0.777520290 1.104771270 H6 H 0.326169140 0.848303890 0.832561270 H7 H 0.451290650 0.841209960 1.221890140 H8 H 0.379890580 0.717477410 1.046087670 H9 H 0.379387600 1.031111790 1.119145040 H10 H 0.430585640 0.906468760 1.322560540 H11 H 0.292287210 0.666777510 0.982002530 H12 H 0.241103400 0.791419420 0.778576720 H13 H 0.638124300 0.885338390 0.804176570 H14 H 0.689314570 0.760690550 1.007589890 #END data_TH5_01035 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.7897 _cell_length_b 8.9163 _cell_length_c 86.7011 _cell_angle_alpha 90.0 _cell_angle_beta 21.4821 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.435214540 0.800742540 0.627792830 C2 C 0.179294910 0.519922170 0.654826290 C3 C 0.509546440 0.683718910 0.637046890 C4 C 0.595216490 0.571806040 0.625171140 C5 C 0.426459490 0.600724900 0.610559610 C6 C 0.690487750 0.464783250 0.594928790 C7 C 0.084024330 0.626947050 0.685067920 C8 C 0.700184300 0.469558690 0.576531600 C9 C 0.576155470 0.870401220 0.585278930 C10 C 0.160921450 0.721307080 0.677898800 C11 C 0.611533000 0.602673310 0.571823060 C12 C 0.615232820 0.580390670 0.588436150 C13 C 0.747910550 1.066913720 0.534555320 C14 C 0.519792130 0.687608710 0.618732540 C15 C 0.613665700 1.021341300 0.575254910 C16 C 0.331016320 0.707940890 0.640856290 C17 C 0.351567010 0.507142590 0.617382160 C18 C 0.804295440 0.807189720 0.514740250 C19 C 0.671595870 0.763185900 0.554982130 C20 C 0.843174830 0.959893240 0.504313750 C21 C 1.024684100 1.157440660 0.450613020 C22 C 0.920322330 1.274677400 0.483741830 C23 C -0.175201430 0.548688360 0.732108650 C24 C -0.070837810 0.431435740 0.698981400 C25 C 0.772651100 0.340380540 0.600159560 C26 C 0.668274060 0.457612900 0.633291370 N1 N 0.589078330 0.562787020 0.642650920 N2 N 0.773629290 0.355467550 0.584068050 N3 N 0.791040370 1.217579800 0.522806600 N4 N 0.975577520 1.010265030 0.464224590 N5 N -0.086940900 0.635732670 0.721856590 N6 N 0.097613200 0.428420380 0.663273010 O1 O 0.949917680 1.407194120 0.475963950 O2 O 1.141241830 1.192284310 0.415233330 O3 O -0.323831310 0.563120770 0.764733560 O4 O -0.132522750 0.348169500 0.704009290 O5 O 0.848141460 0.242261250 0.589122510 O6 O 0.656790050 0.457155080 0.649860830 H1 H 0.361131550 0.883960790 0.651308730 H2 H 0.436147610 0.766036160 0.660486410 H3 H 0.774278630 0.386176790 0.553151280 H4 H 0.086031790 0.803780200 0.701513700 H5 H 0.685605210 0.519452220 0.548308990 H6 H 0.540710880 1.105092110 0.598431860 H7 H 0.424179870 0.423924870 0.594174760 H8 H 0.878828950 0.725249030 0.491096800 H9 H -0.157372650 0.712488580 0.743987040 H10 H 0.164777150 0.350595760 0.641727470 H11 H 1.045514340 0.934284780 0.442049410 H12 H 0.723376650 1.296166730 0.544310000 H13 H 0.520758670 0.639290740 0.664537420 H14 H 0.842922670 0.277412080 0.562273130 #END data_TH5_01036 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.8021 _cell_length_b 10.6326 _cell_length_c 25.1838 _cell_angle_alpha 90.0 _cell_angle_beta 92.3894 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.816229060 0.232167370 0.112223910 C2 C 0.646192570 0.272797050 0.259206340 C3 C 0.939048720 0.031534080 0.100523030 C4 C 0.943544990 -0.100066120 0.098518950 C5 C 0.664747930 0.183258900 0.172284350 C6 C 0.844977310 -0.171064850 0.104950000 C7 C 0.744756900 0.343798960 0.252775060 C8 C 0.741811350 -0.110537900 0.113393470 C9 C 0.722804420 0.261196690 0.070143110 C10 C 0.803495780 0.334220110 0.205724650 C11 C 0.633807710 0.100769770 0.124126570 C12 C 0.738131600 0.019383770 0.115317850 C13 C 0.634578390 0.362228370 -0.006396040 C14 C 0.836877030 0.090510890 0.108874090 C15 C 0.728355980 0.346785510 0.028981580 C16 C 0.763492000 0.254386710 0.165841850 C17 C 0.606258050 0.192140940 0.218593850 C18 C 0.531114710 0.204726660 0.041853010 C19 C 0.624056510 0.190073210 0.076586700 C20 C 0.536007910 0.291236870 0.000036820 C21 C 0.440459450 0.392043270 -0.078559410 C22 C 0.548437740 0.469814700 -0.085605170 C23 C 0.730229270 0.439437830 0.342067240 C24 C 0.622260190 0.361648240 0.349114580 C25 C 0.950322380 -0.370831410 0.094593140 C26 C 1.058301270 -0.293055070 0.087552400 N1 N 1.044314370 -0.164201530 0.090214210 N2 N 0.853376380 -0.301736310 0.102672930 N3 N 0.635704870 0.447179590 -0.048544980 N4 N 0.444757430 0.309661630 -0.036082240 N5 N 0.781408740 0.422812910 0.294205590 N6 N 0.590471090 0.285281390 0.306661990 O1 O 0.555902940 0.545238870 -0.121119720 O2 O 0.357974880 0.402659260 -0.108209460 O3 O 0.767256060 0.509944940 0.376125490 O4 O 0.569342900 0.367334800 0.389046570 O5 O 0.950789100 -0.484318760 0.093137920 O6 O 1.148731600 -0.341744380 0.080236740 H1 H 0.892871330 0.287376510 0.107224130 H2 H 1.015841130 0.085617840 0.095495310 H3 H 0.666001970 -0.166376320 0.118325130 H4 H 0.879712000 0.389592570 0.201147370 H5 H 0.557164110 0.045565380 0.129130050 H6 H 0.804254670 0.402206230 0.023649470 H7 H 0.529869240 0.137594080 0.223972070 H8 H 0.454404010 0.150238060 0.046480980 H9 H 0.852459370 0.474682320 0.290135530 H10 H 0.519172960 0.234596810 0.311881590 H11 H 0.372993990 0.259062010 -0.031945870 H12 H 0.706298720 0.499121820 -0.053695280 H13 H 1.116204190 -0.114194560 0.085509570 H14 H 0.782906880 -0.354271060 0.107250140 #END data_TH5_01037 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 19.1193 _cell_length_b 22.2356 _cell_length_c 13.524 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.201271330 0.553189080 0.325184390 C2 C 0.186303630 0.364015980 0.260746870 C3 C 0.116966760 0.596610430 0.458364410 C4 C 0.093778450 0.595316310 0.556629870 C5 C 0.222856380 0.447147720 0.362153690 C6 C 0.123912770 0.555100140 0.624136800 C7 C 0.156171600 0.404231380 0.193238230 C8 C 0.177265230 0.516134870 0.593448180 C9 C 0.279871400 0.562925620 0.338293430 C10 C 0.159504780 0.466297070 0.210550530 C11 C 0.257041390 0.478759660 0.450119760 C12 C 0.199835590 0.517707400 0.496326150 C13 C 0.392326710 0.608675760 0.311781300 C14 C 0.169647770 0.557997130 0.428697690 C15 C 0.320552920 0.605717900 0.291394070 C16 C 0.192668450 0.487435890 0.294524410 C17 C 0.219803060 0.385822280 0.345640280 C18 C 0.380854790 0.525240630 0.426468300 C19 C 0.310061140 0.522635380 0.405919670 C20 C 0.422462320 0.568457270 0.379282560 C21 C 0.539785800 0.613737050 0.355122780 C22 C 0.506773960 0.657793270 0.281175360 C23 C 0.117096900 0.320423140 0.085538730 C24 C 0.150100170 0.276367810 0.159497390 C25 C 0.047103920 0.591673260 0.759158500 C26 C 0.014089120 0.635725190 0.685205110 N1 N 0.040849830 0.633254320 0.590371770 N2 N 0.099222890 0.555349580 0.721141760 N3 N 0.435686250 0.650930130 0.266566230 N4 N 0.494063850 0.573019240 0.397323590 N5 N 0.123377840 0.380553270 0.109791040 N6 N 0.181752910 0.302650930 0.240559550 O1 O 0.540875070 0.695632950 0.239062760 O2 O 0.601386640 0.614880090 0.374629440 O3 O 0.087816030 0.303377260 0.011584150 O4 O 0.148307760 0.222618120 0.147166240 O5 O 0.028533830 0.589204820 0.844380150 O6 O -0.031991810 0.669953780 0.708810900 H1 H 0.177840140 0.584458990 0.272690880 H2 H 0.093291870 0.627915270 0.406696270 H3 H 0.200241650 0.485174590 0.646294390 H4 H 0.136008780 0.497045050 0.157826010 H5 H 0.280471420 0.447486050 0.502608350 H6 H 0.297742210 0.637062220 0.239018270 H7 H 0.242963090 0.354307770 0.397430240 H8 H 0.404700710 0.494317170 0.478598300 H9 H 0.101379510 0.409044120 0.060367750 H10 H 0.203268930 0.273060030 0.288641610 H11 H 0.516570540 0.544281540 0.445896030 H12 H 0.414670380 0.680273740 0.217639580 H13 H 0.018578470 0.662536870 0.542466830 H14 H 0.120478420 0.526554640 0.770738270 #END data_TH5_01038 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 38.5904 _cell_length_b 14.1113 _cell_length_c 12.6389 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.824378030 0.767592290 0.008445290 C2 C 0.837174180 1.062671520 0.085658740 C3 C 0.856592230 0.704108170 -0.158015340 C4 C 0.888260970 0.689181740 -0.209628540 C5 C 0.857074120 0.901193080 0.080683430 C6 C 0.919339120 0.716569040 -0.161024400 C7 C 0.806095730 1.035284850 0.037058540 C8 C 0.918780930 0.758913950 -0.060757970 C9 C 0.830491710 0.717942020 0.114305220 C10 C 0.800560020 0.940141720 0.010198310 C11 C 0.881894710 0.818279660 0.098398240 C12 C 0.887410900 0.773387600 -0.010378920 C13 C 0.818424670 0.613303370 0.259962080 C14 C 0.856276640 0.745949020 -0.059070030 C15 C 0.808968870 0.652369740 0.162209900 C16 C 0.825939860 0.873757030 0.031993040 C17 C 0.862750540 0.994944860 0.107453910 C18 C 0.871154870 0.707179140 0.259474780 C19 C 0.861625420 0.745381140 0.162999730 C20 C 0.849501400 0.640694980 0.308570240 C21 C 0.838519590 0.534111190 0.460976720 C22 C 0.804475730 0.504107410 0.407730350 C23 C 0.784125390 1.200449350 0.039933840 C24 C 0.818172420 1.230452350 0.093165330 C25 C 0.953761580 0.659362310 -0.313956140 C26 C 0.919716390 0.629367510 -0.367203650 N1 N 0.890036630 0.647322620 -0.309405830 N2 N 0.950239210 0.700376860 -0.215254460 N3 N 0.797679140 0.546957690 0.311631980 N4 N 0.857878880 0.600022290 0.405795140 N5 N 0.781373620 1.105024770 0.016851710 N6 N 0.841575370 1.158075130 0.111005170 O1 O 0.785146860 0.447061620 0.447526910 O2 O 0.847555840 0.502049390 0.545123700 O3 O 0.761481590 1.256687470 0.019916650 O4 O 0.823895930 1.311688260 0.117484840 O5 O 0.981544020 0.647720570 -0.355893310 O6 O 0.919134260 0.592744840 -0.453508010 H1 H 0.800212090 0.746298600 -0.029346480 H2 H 0.832681640 0.682643330 -0.196331780 H3 H 0.942985880 0.779854690 -0.023828140 H4 H 0.776410730 0.919685980 -0.027403940 H5 H 0.906059650 0.839580440 0.136190980 H6 H 0.784856340 0.630683800 0.125252180 H7 H 0.886716550 1.016888940 0.145103490 H8 H 0.895155800 0.727902700 0.297773790 H9 H 0.758798600 1.086315750 -0.018206660 H10 H 0.863887330 1.178920230 0.146131260 H11 H 0.880241120 0.619105360 0.441859650 H12 H 0.775156150 0.526489000 0.277499250 H13 H 0.867805580 0.627182160 -0.345509600 H14 H 0.972893670 0.719780280 -0.181156950 #END data_TH5_01039 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 16.8851 _cell_length_b 14.8534 _cell_length_c 20.3306 _cell_angle_alpha 90.0 _cell_angle_beta 33.3399 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.723750660 0.813340420 0.783473220 C2 C 0.688566980 0.821030730 1.018960330 C3 C 0.962715870 0.751894130 0.567910360 C4 C 1.059192680 0.679742280 0.495292130 C5 C 0.685594340 0.743083100 0.917322990 C6 C 1.031207870 0.598523410 0.547421540 C7 C 0.716546390 0.902249760 0.966835380 C8 C 0.906719660 0.589372460 0.672223350 C9 C 0.581875820 0.769862020 0.860691630 C10 C 0.729069360 0.903636330 0.889469060 C11 C 0.671958180 0.663027850 0.879951180 C12 C 0.812077240 0.660922920 0.743230040 C13 C 0.359755430 0.754416650 0.954876050 C14 C 0.840111200 0.742287960 0.691006300 C15 C 0.485753240 0.802817980 0.881314590 C16 C 0.713627830 0.824448460 0.865101360 C17 C 0.673076800 0.741109970 0.993778120 C18 C 0.429745160 0.640302280 0.985638200 C19 C 0.553836950 0.688497800 0.912919330 C20 C 0.331764750 0.673201310 1.007012430 C21 C 0.101509840 0.653474480 1.106522860 C22 C 0.132169950 0.742444070 1.049413130 C23 C 0.720888130 0.986401760 1.069183120 C24 C 0.690250550 0.897426860 1.126276160 C25 C 1.255744860 0.530260830 0.348123820 C26 C 1.286406780 0.619235550 0.291018400 N1 N 1.184335330 0.685862220 0.370780160 N2 N 1.130127130 0.528530740 0.471761150 N3 N 0.259322220 0.784612880 0.978575050 N4 N 0.205097600 0.627288190 1.079574750 N5 N 0.731164510 0.980121030 0.994399300 N6 N 0.676952020 0.822790530 1.095380600 O1 O 0.050412430 0.772961390 1.065690860 O2 O -0.005777640 0.609862760 1.170361550 O3 O 0.734874090 1.056613960 1.088699940 O4 O 0.678729190 0.893509550 1.193346840 O5 O 1.336258680 0.466619450 0.288592770 O6 O 1.392473690 0.629725470 0.183910930 H1 H 0.745508830 0.876495130 0.742941550 H2 H 0.985385180 0.814477560 0.526655600 H3 H 0.886067600 0.526213260 0.711675020 H4 H 0.750747140 0.966867300 0.849583700 H5 H 0.650199020 0.599876730 0.920488120 H6 H 0.506398650 0.865616870 0.841388680 H7 H 0.651424640 0.678596820 1.034601710 H8 H 0.407054080 0.577362580 1.026432270 H9 H 0.751382430 1.039288220 0.957435080 H10 H 0.656771120 0.764653650 1.133691150 H11 H 0.183415600 0.568535660 1.117843580 H12 H 0.278058010 0.843162760 0.941556800 H13 H 1.206007510 0.744103380 0.331838700 H14 H 1.111375040 0.469466620 0.508106410 #END data_TH5_01040 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 17.3505 _cell_length_b 7.1183 _cell_length_c 21.5322 _cell_angle_alpha 90.0 _cell_angle_beta 81.4636 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.208624080 0.514761680 0.503414530 C2 C 0.072727280 0.936497660 0.613540080 C3 C 0.208053710 0.517952170 0.382611450 C4 C 0.224210450 0.617073550 0.325948930 C5 C 0.186059700 0.834525660 0.543527790 C6 C 0.254897200 0.799348460 0.325347820 C7 C 0.042041480 0.754223610 0.614143350 C8 C 0.269456970 0.882694440 0.381408700 C9 C 0.287035050 0.523195640 0.527620890 C10 C 0.083812830 0.611487730 0.579141610 C11 C 0.265415860 0.852101750 0.502302770 C12 C 0.253338240 0.783873280 0.437123970 C13 C 0.398755910 0.405602170 0.569422430 C14 C 0.222597510 0.601267440 0.437725950 C15 C 0.327077300 0.373749120 0.548643680 C16 C 0.155317740 0.651923000 0.544130840 C17 C 0.145218600 0.976234090 0.577935600 C18 C 0.388479040 0.738486830 0.547447790 C19 C 0.317776340 0.705801040 0.527021040 C20 C 0.429440450 0.587877540 0.568825670 C21 C 0.546038450 0.475194230 0.611878250 C22 C 0.512423490 0.275520380 0.612534090 C23 C -0.076208230 0.850794380 0.686350390 C24 C -0.042596030 1.050475350 0.685684950 C25 C 0.257973830 0.824192860 0.210105060 C26 C 0.224351800 0.624523230 0.210764410 N1 N 0.210634030 0.539670160 0.269084110 N2 N 0.270077050 0.892762360 0.267919440 N3 N 0.441482600 0.259987130 0.591073820 N4 N 0.500921600 0.613083480 0.589920020 N5 N -0.030266720 0.721036500 0.650220780 N6 N 0.029178750 1.074121490 0.649056630 O1 O 0.545960800 0.142225310 0.630599030 O2 O 0.607586850 0.508243800 0.629386190 O3 O -0.138427320 0.811076960 0.716437050 O4 O -0.076816010 1.177122660 0.715210880 O5 O 0.272624570 0.914055620 0.162259550 O6 O 0.210983280 0.548041000 0.163469160 H1 H 0.184761970 0.373030620 0.503883570 H2 H 0.184308580 0.376921900 0.382562000 H3 H 0.293217550 1.023867960 0.380428530 H4 H 0.059535280 0.470859090 0.579929460 H5 H 0.289273190 0.993837030 0.501837260 H6 H 0.303838270 0.232105700 0.549298090 H7 H 0.168452270 1.117803740 0.577793550 H8 H 0.412745710 0.879046630 0.547179130 H9 H -0.053174100 0.590083580 0.651121950 H10 H 0.050587900 1.206424810 0.649082240 H11 H 0.523822260 0.743928710 0.589763330 H12 H 0.420061670 0.127581660 0.591786260 H13 H 0.188473550 0.408158450 0.268778670 H14 H 0.292244790 1.024495010 0.266743950 #END data_TH5_01041 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 21.0017 _cell_length_b 12.3291 _cell_length_c 24.3839 _cell_angle_alpha 90.0 _cell_angle_beta 148.9029 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.147041820 0.762083010 0.454440470 C2 C -0.007485220 0.440598140 0.335476640 C3 C 0.244750430 0.836977030 0.436668070 C4 C 0.228398560 0.865042690 0.369399500 C5 C -0.014069030 0.631873440 0.311403890 C6 C 0.112769060 0.852257140 0.259272680 C7 C 0.108141180 0.453383120 0.445602790 C8 C 0.013371850 0.811389540 0.216299690 C9 C 0.045961440 0.828592530 0.407769280 C10 C 0.162751920 0.556235300 0.488637540 C11 C -0.066955920 0.738419170 0.250626970 C12 C 0.030318350 0.783887170 0.283265000 C13 C -0.042983070 0.951454690 0.407798630 C14 C 0.146156250 0.796697920 0.393590730 C15 C 0.059688350 0.895897840 0.462853240 C16 C 0.101767730 0.644681400 0.421728880 C17 C -0.068628370 0.530651520 0.268265190 C18 C -0.171692180 0.870305550 0.242488980 C19 C -0.069878570 0.815781160 0.297443730 C20 C -0.158614160 0.938663910 0.297673450 C21 C -0.255703560 1.064716700 0.292547830 C22 C -0.129035510 1.078725400 0.413185820 C23 C 0.120326920 0.256821500 0.475572590 C24 C -0.006333920 0.242814110 0.354931300 C25 C 0.192140730 0.922076330 0.229185390 C26 C 0.318810910 0.936074200 0.349825850 N1 N 0.324683350 0.905970590 0.408684980 N2 N 0.100694420 0.881201680 0.195354640 N3 N -0.034221910 1.020269080 0.459466300 N4 N -0.258217720 0.995487970 0.246137700 N5 N 0.165632740 0.361573750 0.509460830 N6 N -0.058355640 0.336808950 0.296132780 O1 O -0.114084440 1.136859290 0.463492290 O2 O -0.346275610 1.111194490 0.242347430 O3 O 0.175834970 0.181244010 0.536032700 O4 O -0.056343600 0.155565000 0.314880840 O5 O 0.174435130 0.945297560 0.168679460 O6 O 0.406642180 0.970947100 0.389830840 H1 H 0.236951320 0.772022440 0.540072380 H2 H 0.334637850 0.847192300 0.521806690 H3 H -0.075757490 0.801805060 0.130939070 H4 H 0.252291600 0.565250370 0.573997810 H5 H -0.156865560 0.728471330 0.164996200 H6 H 0.148790600 0.906364970 0.548102910 H7 H -0.158109010 0.519873620 0.183125880 H8 H -0.261612670 0.860968240 0.157240740 H9 H 0.249171090 0.369541380 0.589145910 H10 H -0.141809060 0.326311320 0.216764930 H11 H -0.342306660 0.987070040 0.166612620 H12 H 0.048688530 1.030313690 0.538993430 H13 H 0.408733520 0.915640960 0.488052420 H14 H 0.017742370 0.872418800 0.115669090 #END data_TH5_01042 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 17.6882 _cell_length_b 17.6882 _cell_length_c 17.6882 _cell_angle_alpha 108.7478 _cell_angle_beta 108.7478 _cell_angle_gamma 108.7478 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.668736880 0.793710400 0.053530300 C2 C 0.535197700 0.619264420 0.143618670 C3 C 0.570933390 0.779030510 -0.101368480 C4 C 0.496446030 0.784449000 -0.154082760 C5 C 0.570919220 0.749928630 0.119608000 C6 C 0.442553850 0.807377680 -0.117607840 C7 C 0.589091750 0.596337030 0.107147250 C8 C 0.463090940 0.824909030 -0.028381720 C9 C 0.721958990 0.886934710 0.137337860 C10 C 0.634102590 0.650734200 0.076765620 C11 C 0.568997620 0.836144090 0.121035590 C12 C 0.536728920 0.819405680 0.023171630 C13 C 0.851915300 1.029580270 0.254106490 C14 C 0.590719600 0.796437360 -0.013368640 C15 C 0.813334740 0.946187660 0.176986200 C16 C 0.624908980 0.726958770 0.083068570 C17 C 0.526257180 0.696614950 0.149750200 C18 C 0.705498730 0.992065500 0.249980320 C19 C 0.667970430 0.909903970 0.173881200 C20 C 0.798025340 1.052506840 0.290585570 C21 C 0.929454920 1.200617880 0.412647160 C22 C 0.988489720 1.175501400 0.372687800 C23 C 0.554809100 0.460588320 0.130208790 C24 C 0.495762700 0.485700010 0.170154690 C25 C 0.342840280 0.796066570 -0.260955100 C26 C 0.401872960 0.770941990 -0.300914270 N1 N 0.473518290 0.767555740 -0.243136240 N2 N 0.369120600 0.811970010 -0.172480480 N3 N 0.943633480 1.091756380 0.296695900 N4 N 0.839241010 1.136166950 0.367363290 N5 N 0.596055710 0.518799210 0.102350280 N6 N 0.491662280 0.563216870 0.173007650 O1 O 1.068413980 1.225744070 0.405728170 O2 O 0.960193250 1.271791660 0.478968010 O3 O 0.564196790 0.394533550 0.123820420 O4 O 0.455948340 0.440560620 0.197035950 O5 O 0.278122860 0.801385100 -0.304226770 O6 O 0.386332360 0.755319180 -0.377480520 H1 H 0.710642480 0.775880710 0.025169960 H2 H 0.612219670 0.761228890 -0.130250750 H3 H 0.420937420 0.842601070 -0.000795450 H4 H 0.675655350 0.632382150 0.048640490 H5 H 0.527090980 0.853968310 0.149397660 H6 H 0.855650020 0.929096540 0.149284800 H7 H 0.484375480 0.713763480 0.178097850 H8 H 0.664380550 1.010468980 0.278757210 H9 H 0.634741220 0.501380380 0.076175830 H10 H 0.452504630 0.578908300 0.199501290 H11 H 0.801186200 1.153670440 0.394477370 H12 H 0.983412250 1.076142650 0.271130830 H13 H 0.511802700 0.750905100 -0.270413440 H14 H 0.329576190 0.828444630 -0.147075900 #END data_TH5_01043 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.291 _cell_length_b 24.9585 _cell_length_c 15.4235 _cell_angle_alpha 90.0 _cell_angle_beta 96.5203 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.948506910 0.440095250 0.286004500 C2 C 0.663113430 0.301378790 0.368462380 C3 C 1.065031070 0.436780910 0.132718960 C4 C 1.020783830 0.431296210 0.042348580 C5 C 0.677458240 0.382269760 0.284715280 C6 C 0.836686870 0.423958380 0.007096840 C7 C 0.847206440 0.308717110 0.403716610 C8 C 0.696645840 0.422095940 0.062178720 C9 C 0.823249230 0.486429550 0.306482260 C10 C 0.946671950 0.353180720 0.379148980 C11 C 0.607795020 0.426514500 0.220764360 C12 C 0.741532580 0.427541300 0.151295510 C13 C 0.742584820 0.570893330 0.367012240 C14 C 0.925961910 0.434893470 0.186610780 C15 C 0.875318980 0.531973070 0.354116820 C16 C 0.861885430 0.389620770 0.320031480 C17 C 0.578283610 0.338496590 0.308603620 C18 C 0.506932550 0.517287970 0.283586190 C19 C 0.638817480 0.479077820 0.271169700 C20 C 0.558485890 0.563554200 0.331766180 C21 C 0.466728160 0.650275650 0.392499920 C22 C 0.668399410 0.658314420 0.431113140 C23 C 0.841023350 0.225685640 0.491706790 C24 C 0.639359070 0.217644000 0.453080540 C25 C 0.925818280 0.419890770 -0.143253070 C26 C 1.127491230 0.427924800 -0.104635370 N1 N 1.155612410 0.432892790 -0.014872820 N2 N 0.798992700 0.418677450 -0.083160510 N3 N 0.787693210 0.617518900 0.414490550 N4 N 0.431064350 0.603300820 0.346216340 N5 N 0.926047160 0.270794610 0.463036380 N6 N 0.569429840 0.256581770 0.394750290 O1 O 0.718143640 0.697615840 0.472973760 O2 O 0.348465640 0.682884120 0.402178360 O3 O 0.918840770 0.194609730 0.543442710 O4 O 0.549171590 0.179865050 0.472627440 O5 O 0.882245440 0.414993850 -0.220724640 O6 O 1.251941910 0.429715810 -0.149932290 H1 H 1.091654460 0.445800300 0.313417290 H2 H 1.207978010 0.442446360 0.159343440 H3 H 0.554573520 0.416398040 0.034225730 H4 H 1.089115860 0.358487680 0.406823150 H5 H 0.464646390 0.420806070 0.193355840 H6 H 1.017461330 0.538043240 0.381680000 H7 H 0.435705210 0.332444330 0.281701700 H8 H 0.364048590 0.511995020 0.256581690 H9 H 1.058888810 0.275559910 0.489051690 H10 H 0.436395470 0.250746790 0.369843250 H11 H 0.297588270 0.598562220 0.321161830 H12 H 0.920101050 0.623376650 0.440349890 H13 H 1.289187350 0.438159660 0.009628650 H14 H 0.666681750 0.413352840 -0.109573720 #END data_TH5_01044 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 16.9773 _cell_length_b 16.9773 _cell_length_c 16.9773 _cell_angle_alpha 102.6322 _cell_angle_beta 102.6322 _cell_angle_gamma 102.6322 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.417409470 0.696570320 0.920305360 C2 C 0.439057740 0.937504140 0.871115360 C3 C 0.298762210 0.568783520 0.815107140 C4 C 0.263539900 0.517353900 0.732298680 C5 C 0.459205330 0.799238660 0.845435930 C6 C 0.301111490 0.532591850 0.669297570 C7 C 0.401489120 0.922268260 0.934118060 C8 C 0.373942960 0.599276730 0.689038490 C9 C 0.507854650 0.690674990 0.938098650 C10 C 0.392824110 0.844916080 0.952732350 C11 C 0.486944020 0.724772630 0.803708480 C12 C 0.408289310 0.649729910 0.770927730 C13 C 0.635162760 0.669586670 1.014132060 C14 C 0.370650750 0.634463350 0.834043040 C15 C 0.552180180 0.672598630 1.007296150 C16 C 0.421566980 0.783974250 0.908551050 C17 C 0.468004020 0.875405380 0.826659470 C18 C 0.627366050 0.703099050 0.881234980 C19 C 0.545495750 0.705943510 0.874985330 C20 C 0.672736780 0.684830240 0.951134540 C21 C 0.805716270 0.663796930 1.026553590 C22 C 0.764556540 0.647101240 1.095566170 C23 C 0.378979910 1.064084280 0.963549620 C24 C 0.420128410 1.080772050 0.894526360 C25 C 0.192447730 0.412606650 0.561468290 C26 C 0.151285740 0.395918310 0.630482450 N1 N 0.191150290 0.450338510 0.709827860 N2 N 0.263930240 0.479856950 0.587785620 N3 N 0.682627090 0.651655050 1.082553200 N4 N 0.755414580 0.681187390 0.960518900 N5 N 0.373601670 0.985827500 0.976738580 N6 N 0.446383720 1.015344320 0.854699250 O1 O 0.801582450 0.631164660 1.156699110 O2 O 0.877027160 0.661754950 1.030184260 O3 O 0.353294560 1.115994490 1.003220280 O4 O 0.428715630 1.146581090 0.876684660 O5 O 0.163971740 0.369729370 0.489431960 O6 O 0.088511240 0.339142660 0.615942740 H1 H 0.388195690 0.684723990 0.969294400 H2 H 0.269186230 0.556447010 0.863409130 H3 H 0.402532660 0.610533870 0.639800100 H4 H 0.363646440 0.833757800 1.001619600 H5 H 0.516157490 0.736625380 0.754721030 H6 H 0.523679670 0.660701300 1.056413520 H7 H 0.496997130 0.887838460 0.778008940 H8 H 0.657038670 0.714803440 0.832818750 H9 H 0.346342400 0.975741470 1.022407280 H10 H 0.473377990 1.027259870 0.809370260 H11 H 0.783390470 0.692051330 0.915528660 H12 H 0.656339250 0.640513560 1.128553220 H13 H 0.163301170 0.438566270 0.754646360 H14 H 0.290349120 0.490085350 0.541615200 #END data_TH5_01045 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.6571 _cell_length_b 20.2512 _cell_length_c 12.2796 _cell_angle_alpha 90.0 _cell_angle_beta 115.2817 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.345487240 0.551141300 0.669667430 C2 C 0.108393490 0.652939570 0.362414360 C3 C 0.343141400 0.572255220 0.877616670 C4 C 0.285136600 0.569064570 0.947998210 C5 C 0.162321280 0.566806920 0.511534850 C6 C 0.178887040 0.544701110 0.898333090 C7 C 0.214642530 0.677301850 0.412075500 C8 C 0.130530220 0.523504800 0.778233800 C9 C 0.337607350 0.479950480 0.625311960 C10 C 0.295064880 0.646077570 0.512149450 C11 C 0.148848940 0.506051920 0.577749880 C12 C 0.188356360 0.526827350 0.709406290 C13 C 0.401091010 0.375981240 0.585481260 C14 C 0.294798760 0.551233600 0.759161960 C15 C 0.422211120 0.440589480 0.630403330 C16 C 0.268761890 0.591214090 0.561287790 C17 C 0.082451230 0.597325610 0.412771090 C18 C 0.209602640 0.391839170 0.531009870 C19 C 0.231165200 0.455543360 0.575552720 C20 C 0.294841280 0.351618940 0.535808500 C21 C 0.355306800 0.243308690 0.492440650 C22 C 0.471698300 0.269997360 0.546851090 C23 C 0.164032550 0.767217590 0.260671900 C24 C 0.047637010 0.740532990 0.206276050 C25 C 0.163943620 0.561959360 1.090646530 C26 C 0.280332980 0.588653530 1.145049770 N1 N 0.330026680 0.589614940 1.067834260 N2 N 0.124206360 0.542420830 0.971626300 N3 N 0.483382860 0.334252370 0.588415830 N4 N 0.277560360 0.287059870 0.492187950 N5 N 0.236805990 0.732743500 0.359081250 N6 N 0.030989730 0.685547140 0.262874390 O1 O 0.547242330 0.236871850 0.552582420 O2 O 0.333886870 0.187945060 0.452861990 O3 O 0.189530030 0.814975630 0.219826800 O4 O -0.023840560 0.766064000 0.120121870 O5 O 0.111372210 0.558463240 1.148361350 O6 O 0.324726030 0.607403670 1.248086370 H1 H 0.428103510 0.570086190 0.708282610 H2 H 0.425346950 0.591195270 0.916933220 H3 H 0.048237000 0.504728450 0.740657350 H4 H 0.377063930 0.665334850 0.549908090 H5 H 0.066230460 0.487110570 0.539127460 H6 H 0.504752860 0.458970080 0.668672350 H7 H -0.000045550 0.578861540 0.373636830 H8 H 0.127645980 0.372502010 0.492372840 H9 H 0.313175920 0.750904350 0.393953010 H10 H -0.046094460 0.668524760 0.226028540 H11 H 0.201256020 0.268776820 0.456059150 H12 H 0.560529620 0.351157980 0.624014220 H13 H 0.406683500 0.607336300 1.104945540 H14 H 0.047415460 0.524947910 0.937013730 #END data_TH5_01046 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.8365 _cell_length_b 31.3027 _cell_length_c 9.2563 _cell_angle_alpha 90.0 _cell_angle_beta 69.9232 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.874122020 0.866232260 0.728224400 C2 C 0.695350630 0.986167010 0.685250930 C3 C 1.107242390 0.868630670 0.749836240 C4 C 1.186971460 0.882951760 0.831308280 C5 C 0.759396680 0.932693250 0.832344730 C6 C 1.132820170 0.907591670 0.964636130 C7 C 0.749496840 0.961526920 0.551924620 C8 C 0.998884480 0.917937340 1.016628480 C9 C 0.764615610 0.843074050 0.853721130 C10 C 0.808921670 0.922219550 0.559296810 C11 C 0.773902350 0.911834150 0.974975620 C12 C 0.920902870 0.903673440 0.935520880 C13 C 0.616737880 0.785670490 0.971541300 C14 C 0.975151540 0.878988260 0.801953770 C15 C 0.718384640 0.802294030 0.845461140 C16 C 0.813643700 0.908009030 0.698776930 C17 C 0.700567450 0.971526260 0.826095510 C18 C 0.610015470 0.851600220 1.112247630 C19 C 0.710362460 0.867758950 0.987288570 C20 C 0.562579850 0.810311130 1.104865050 C21 C 0.407629010 0.752293120 1.232555980 C22 C 0.466953600 0.725300930 1.086503420 C23 C 0.685987230 1.015489280 0.394068740 C24 C 0.626682070 1.042483780 0.540121830 C25 C 1.348633700 0.912841150 1.001107770 C26 C 1.407956360 0.885851920 0.855045200 N1 N 1.320669340 0.873425270 0.783772010 N2 N 1.215772310 0.921156750 1.042044430 N3 N 0.566535680 0.744764800 0.969244830 N4 N 0.461620100 0.792498140 1.227510830 N5 N 0.742098660 0.977332680 0.414308900 N6 N 0.637199960 1.025062040 0.672581830 O1 O 0.428745990 0.689615400 1.075761540 O2 O 0.320014110 0.739092200 1.343501010 O3 O 0.683385970 1.027009230 0.270679140 O4 O 0.574686680 1.076495900 0.538409830 O5 O 1.414108990 0.925776240 1.074360490 O6 O 1.522858370 0.876304940 0.806598880 H1 H 0.916226000 0.847073380 0.624550950 H2 H 1.150135480 0.849573750 0.646763780 H3 H 0.957942500 0.937030130 1.119971210 H4 H 0.850545700 0.903392500 0.455409020 H5 H 0.731794590 0.930995270 1.078642740 H6 H 0.759628360 0.782955080 0.742795640 H7 H 0.658351410 0.990846150 0.928629110 H8 H 0.567409450 0.870410780 1.215995750 H9 H 0.780770180 0.959892240 0.317057950 H10 H 0.597679010 1.043209830 0.767889070 H11 H 0.421535060 0.809910500 1.324571580 H12 H 0.604658500 0.726591590 0.873743000 H13 H 1.361182150 0.855663650 0.687672560 H14 H 1.178074940 0.938977440 1.138515480 #END data_TH5_01047 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.9959 _cell_length_b 13.751 _cell_length_c 13.5806 _cell_angle_alpha 90.0 _cell_angle_beta 61.803 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.780661620 0.368093110 0.650279340 C2 C 0.661822030 0.639573370 0.808605340 C3 C 0.939801950 0.329147100 0.622247910 C4 C 0.995047480 0.314209330 0.671458730 C5 C 0.704900120 0.473729650 0.813400520 C6 C 0.959608570 0.320203710 0.787756860 C7 C 0.697257480 0.633578880 0.692308820 C8 C 0.868887970 0.341145050 0.854965230 C9 C 0.706115700 0.294400590 0.712835730 C10 C 0.736734400 0.546952580 0.636461680 C11 C 0.715073580 0.379188180 0.865514390 C12 C 0.814837650 0.355790890 0.805707840 C13 C 0.604417190 0.164181420 0.735478930 C14 C 0.850340260 0.349783700 0.689199660 C15 C 0.673420590 0.226844360 0.665905450 C16 C 0.740401640 0.467724820 0.696893460 C17 C 0.665822970 0.558947650 0.869182030 C18 C 0.602498890 0.238845240 0.898621030 C19 C 0.670610020 0.300407790 0.829344570 C20 C 0.568973680 0.170179730 0.851776890 C21 C 0.462495120 0.036227930 0.880559070 C22 C 0.501319770 0.029659430 0.753159770 C23 C 0.654493820 0.804240890 0.681925950 C24 C 0.615682470 0.810810650 0.809324830 C25 C 1.107116980 0.283843950 0.774909820 C26 C 1.145940340 0.277285050 0.647508890 N1 N 1.085655350 0.293220410 0.607840120 N2 N 1.017006310 0.304833950 0.833124910 N3 N 0.569046880 0.094791620 0.692507610 N4 N 0.500385210 0.106413940 0.917794550 N5 N 0.691820810 0.715564510 0.635418360 N6 N 0.623170580 0.727174070 0.860701110 O1 O 0.474220630 -0.028503880 0.709684430 O2 O 0.403062080 -0.016474370 0.943219880 O3 O 0.652295190 0.872086890 0.626862800 O4 O 0.581159060 0.884133470 0.860399520 O5 O 1.152556410 0.271471920 0.820381860 O6 O 1.223726920 0.259458410 0.586837500 H1 H 0.808216200 0.363433780 0.559849350 H2 H 0.967900970 0.324339950 0.532139050 H3 H 0.842121860 0.345623360 0.944909810 H4 H 0.763969590 0.543077350 0.546412980 H5 H 0.687516450 0.383854680 0.955944260 H6 H 0.700389730 0.221601530 0.575981720 H7 H 0.638189580 0.564351100 0.959187740 H8 H 0.574592870 0.242890300 0.988752300 H9 H 0.717121140 0.712331620 0.551405970 H10 H 0.597298910 0.732600310 0.944651640 H11 H 0.474119200 0.109878970 1.001926500 H12 H 0.593963430 0.089601950 0.608674640 H13 H 1.112209170 0.288670510 0.523738050 H14 H 0.992375960 0.308930020 0.916988630 #END data_TH5_01048 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.0154 _cell_length_b 19.657 _cell_length_c 39.9376 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.049746720 0.694732880 0.339762260 C2 C -0.297680220 0.694048080 0.313399530 C3 C 0.099668150 0.692543180 0.403169090 C4 C 0.092258070 0.658332640 0.433869290 C5 C -0.130085920 0.638701480 0.331925600 C6 C 0.034978540 0.596352350 0.435972300 C7 C -0.240401250 0.756027570 0.311295290 C8 C -0.014953560 0.568518950 0.407377610 C9 C 0.098866210 0.639767360 0.317075330 C10 C -0.127198570 0.759172120 0.319583450 C11 C -0.056262700 0.580025210 0.343654080 C12 C -0.007242000 0.602621380 0.377177810 C13 C 0.224247370 0.590759170 0.276789420 C14 C 0.050143000 0.664713020 0.375070870 C15 C 0.189669530 0.646464400 0.296052160 C16 C -0.072703800 0.700793250 0.329818350 C17 C -0.241818690 0.635145220 0.323793500 C18 C 0.075045720 0.522442340 0.300257150 C19 C 0.041480940 0.577675460 0.319181060 C20 C 0.166963980 0.528780350 0.278890450 C21 C 0.293529050 0.475361550 0.237466560 C22 C 0.356278090 0.543257430 0.235164060 C23 C -0.410468290 0.815975810 0.292093240 C24 C -0.473218640 0.748080050 0.294401340 C25 C 0.075680530 0.586885210 0.496681020 C26 C 0.138420450 0.654784990 0.494377760 N1 N 0.140645380 0.684144910 0.462945320 N2 N 0.029685720 0.564081380 0.467019460 N3 N 0.315218250 0.594773370 0.255207290 N4 N 0.204248830 0.474711810 0.259276410 N5 N -0.299275460 0.813337660 0.300838640 N6 N -0.410230090 0.693274110 0.304911970 O1 O 0.435803930 0.550704040 0.217057560 O2 O 0.320790110 0.426240360 0.221282860 O3 O -0.455677100 0.867788740 0.283240470 O4 O -0.570709370 0.743328760 0.287475540 O5 O 0.067453270 0.555922270 0.522668500 O6 O 0.182454420 0.680395420 0.518447030 H1 H 0.094283850 0.742927510 0.338126320 H2 H 0.144205670 0.740492260 0.401811530 H3 H -0.059101600 0.520511230 0.409276630 H4 H -0.083631520 0.807406490 0.317870290 H5 H -0.100807100 0.531832940 0.345288950 H6 H 0.234590640 0.694217520 0.294240240 H7 H -0.286930620 0.587420270 0.325335590 H8 H 0.031278240 0.474238900 0.301697780 H9 H -0.259020250 0.858460510 0.299195070 H10 H -0.452702480 0.648882430 0.306310090 H11 H 0.163717440 0.429629260 0.260527780 H12 H 0.357410650 0.639207430 0.253421150 H13 H 0.182273660 0.728866020 0.461817470 H14 H -0.011401160 0.519282770 0.468928540 #END data_TH5_01049 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 15.7013 _cell_length_b 19.5125 _cell_length_c 10.8117 _cell_angle_alpha 90.0 _cell_angle_beta 127.986 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.242451110 1.045261360 0.869324970 C2 C 0.491374300 0.981511970 0.838543370 C3 C 0.292823520 1.137706860 1.078032440 C4 C 0.329668910 1.204344430 1.134520090 C5 C 0.356777860 1.061259370 0.789304120 C6 C 0.354566870 1.248269720 1.058212440 C7 C 0.466474660 0.937585540 0.914845610 C8 C 0.342648700 1.225602730 0.925340690 C9 C 0.145924620 1.058713790 0.698233830 C10 C 0.386134060 0.955790570 0.928248980 C11 C 0.288530980 1.126553990 0.728100910 C12 C 0.306239900 1.159754190 0.870379080 C13 C -0.037001850 1.049871160 0.461204040 C14 C 0.281294840 1.115749970 0.946822820 C15 C 0.042786220 1.032365980 0.618883440 C16 C 0.331834830 1.017254410 0.865747540 C17 C 0.435959070 1.043690630 0.775558210 C18 C 0.092608890 1.120255250 0.466183040 C19 C 0.170868020 1.102716520 0.621785550 C20 C -0.012102940 1.093792370 0.384892450 C21 C -0.199494430 1.086739710 0.137005070 C22 C -0.226769070 1.038623930 0.220599580 C23 C 0.604032700 0.853320100 0.969141180 C24 C 0.631316680 0.901443350 0.885566630 C25 C 0.405626200 1.341639730 1.248143800 C26 C 0.378359600 1.293519280 1.331743190 N1 N 0.342734410 1.229034930 1.266284120 N2 N 0.390967130 1.314124010 1.118468350 N3 N -0.142203940 1.024749700 0.375812410 N4 N -0.093969660 1.109829670 0.227983850 N5 N 0.523635160 0.876250980 0.975738590 N6 N 0.571862520 0.961339370 0.827919020 O1 O -0.315998160 1.014801050 0.154564490 O2 O -0.266005310 1.103012040 0.001335690 O3 O 0.649947990 0.799341340 1.024853520 O4 O 0.699971910 0.887561480 0.871667680 O5 O 0.437606280 1.399366740 1.293274360 O6 O 0.387633430 1.311152970 1.446533090 H1 H 0.223091850 1.011104800 0.928658300 H2 H 0.273769100 1.104112380 1.137963840 H3 H 0.362147260 1.260013120 0.867137650 H4 H 0.367481770 0.921420390 0.987546870 H5 H 0.307895680 1.160706740 0.668768700 H6 H 0.022669500 0.998325200 0.676866150 H7 H 0.455851300 1.077325870 0.716711990 H8 H 0.111041860 1.154213400 0.406018200 H9 H 0.506541520 0.844001260 1.031158270 H10 H 0.590735790 0.992534330 0.773147860 H11 H -0.077203580 1.141490460 0.171307870 H12 H -0.161394620 0.992969730 0.429345740 H13 H 0.325091060 1.197898600 1.322646990 H14 H 0.409271270 1.346430640 1.064613600 #END data_TH5_01050 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 12.6658 _cell_length_b 21.6178 _cell_length_c 26.8822 _cell_angle_alpha 90.0 _cell_angle_beta 28.5393 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.299505540 0.781766330 0.355865000 C2 C 0.356139380 0.805989990 0.173973690 C3 C 0.299505740 0.669036880 0.389867290 C4 C 0.411828110 0.612619830 0.347781630 C5 C 0.509182530 0.784253970 0.191339500 C6 C 0.621581370 0.605455290 0.239591600 C7 C 0.146388780 0.813156750 0.282162200 C8 C 0.719228280 0.654699540 0.173374230 C9 C 0.469477190 0.827344850 0.306154900 C10 C 0.118471900 0.805785520 0.345121430 C11 C 0.687698660 0.768507190 0.155635580 C12 C 0.607214630 0.710221510 0.215564780 C13 C 0.607927560 0.910406880 0.299583500 C14 C 0.397084130 0.717399380 0.323950470 C15 C 0.433227640 0.872105380 0.356998600 C16 C 0.299052050 0.791432180 0.299723840 C17 C 0.538202860 0.791445530 0.128626020 C18 C 0.852943440 0.857774340 0.140506620 C19 C 0.679608540 0.820169180 0.197768540 C20 C 0.817676660 0.903245670 0.191393020 C21 C 0.970208910 0.988522830 0.179557560 C22 C 0.740435750 0.996369100 0.298075120 C23 C -0.021173930 0.835910960 0.269323090 C24 C 0.208599080 0.828054310 0.150806030 C25 C 0.646566790 0.497109410 0.259092030 C26 C 0.416782380 0.504956410 0.377609860 N1 N 0.320975210 0.562407800 0.410709680 N2 N 0.727293670 0.548528400 0.201131120 N3 N 0.580332300 0.956232240 0.346969060 N4 N 0.986645880 0.942361350 0.137387180 N5 N -0.030043190 0.827624140 0.323926930 N6 N 0.376274580 0.813746590 0.114350730 O1 O 0.703571420 1.034993330 0.344688280 O2 O 1.124778960 1.020602760 0.127435570 O3 O -0.181938560 0.848445570 0.311257950 O4 O 0.239260020 0.834035760 0.094002400 O5 O 0.748444000 0.449238670 0.219904370 O6 O 0.327207820 0.463621260 0.437163510 H1 H 0.136405940 0.787338430 0.439990130 H2 H 0.137204670 0.674101390 0.473728030 H3 H 0.881664530 0.648670250 0.089733940 H4 H -0.044604420 0.811431420 0.428791440 H5 H 0.850791740 0.762936540 0.071509610 H6 H 0.271495130 0.878031380 0.440720200 H7 H 0.699870960 0.786000560 0.044794860 H8 H 1.015947900 0.852613700 0.056725210 H9 H -0.182521280 0.832946080 0.401937790 H10 H 0.526731350 0.808712920 0.036108740 H11 H 1.139032160 0.937738710 0.059216870 H12 H 0.429777650 0.961957230 0.425053120 H13 H 0.169588010 0.566884000 0.488995070 H14 H 0.878856140 0.542658680 0.123162440 #END data_TH5_01051 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.6703 _cell_length_b 14.516 _cell_length_c 22.3871 _cell_angle_alpha 91.0937 _cell_angle_beta 102.1172 _cell_angle_gamma 56.2355 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.734694280 0.762920570 0.192880100 C2 C 0.981627220 0.947850230 0.145318420 C3 C 0.715574130 0.630137380 0.116084700 C4 C 0.826743800 0.537590640 0.084810490 C5 C 1.027668110 0.779729600 0.182958140 C6 C 1.050975510 0.480402280 0.093307540 C7 C 0.757398080 1.005039960 0.136823320 C8 C 1.164270620 0.515702870 0.133086090 C9 C 0.857932620 0.714498470 0.259757850 C10 C 0.668274000 0.948919200 0.151544800 C11 C 1.149683650 0.657082420 0.208605670 C12 C 1.053284320 0.607126680 0.163768980 C13 C 0.906069540 0.673215360 0.367857040 C14 C 0.828647910 0.664417010 0.155257500 C15 C 0.769668460 0.722627410 0.309099710 C16 C 0.803033320 0.837021770 0.174446330 C17 C 1.116977480 0.834478120 0.168545520 C18 C 1.218359520 0.608202560 0.326104700 C19 C 1.082569800 0.657210020 0.268271060 C20 C 1.130299370 0.616033780 0.376355340 C21 C 1.190413020 0.570793350 0.488176290 C22 C 0.944778300 0.633436780 0.478867140 C23 C 0.699448870 1.181019190 0.097640140 C24 C 0.945085060 1.118366740 0.106940960 C25 C 1.059497360 0.347016520 0.021075590 C26 C 0.813857510 0.409669790 0.011763680 N1 N 0.720595560 0.499579200 0.044802730 N2 N 1.154961800 0.388798470 0.061261550 N3 N 0.825508270 0.678928880 0.419138160 N4 N 1.259874910 0.568163230 0.435600900 N5 N 0.628896230 1.117765980 0.113602140 N6 N 1.063258840 1.006984620 0.130063360 O1 O 0.862861390 0.641981260 0.520995860 O2 O 1.313137980 0.527132410 0.538058300 O3 O 0.577619340 1.278658130 0.077761210 O4 O 1.027899820 1.163804360 0.094803720 O5 O 1.160914290 0.266986690 -0.005051810 O6 O 0.710619450 0.381845740 -0.022126660 H1 H 0.560337720 0.807391200 0.186273380 H2 H 0.541986470 0.673821500 0.109184340 H3 H 1.337839260 0.470850300 0.139338080 H4 H 0.494483540 0.993963920 0.144793230 H5 H 1.324038290 0.612619510 0.215211160 H6 H 0.596310450 0.766702490 0.303018720 H7 H 1.290345800 0.790982680 0.174950870 H8 H 1.392158590 0.563749450 0.333180940 H9 H 0.466669630 1.160178080 0.107221170 H10 H 1.224879310 0.966796030 0.135947350 H11 H 1.422117430 0.526592430 0.442453890 H12 H 0.663901000 0.719955580 0.413718430 H13 H 0.558652360 0.540046710 0.038192530 H14 H 1.316871320 0.346662160 0.066928300 #END data_TH5_01052 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.3147 _cell_length_b 13.6858 _cell_length_c 12.3342 _cell_angle_alpha 90.0 _cell_angle_beta 99.1711 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.294808210 0.827002440 0.129462100 C2 C 0.270197450 1.108804850 0.276037160 C3 C 0.173223530 0.703672830 0.128243870 C4 C 0.088847130 0.683025420 0.094903640 C5 C 0.239221130 0.992996500 0.128491250 C6 C 0.037188760 0.751860960 0.033683570 C7 C 0.321857830 1.039971830 0.337255860 C8 C 0.069852120 0.841416810 0.005742740 C9 C 0.322721720 0.852379500 0.020290690 C10 C 0.332118540 0.947091040 0.293530180 C11 C 0.199203590 0.954398620 0.016161980 C12 C 0.153197730 0.861202160 0.038986340 C13 C 0.407830760 0.845896500 -0.121864030 C14 C 0.204949840 0.792241350 0.100315160 C15 C 0.390746400 0.814742190 -0.019571260 C16 C 0.290973270 0.924038070 0.189821470 C17 C 0.228742850 1.084833130 0.171025130 C18 C 0.287383040 0.952491530 -0.142069720 C19 C 0.270971920 0.921342330 -0.041038830 C20 C 0.356176400 0.914736790 -0.183081020 C21 C 0.441480410 0.911267620 -0.332479470 C22 C 0.498067270 0.835858670 -0.265417060 C23 C 0.356220190 1.156131330 0.492199440 C24 C 0.299621470 1.231533260 0.425139990 C25 C -0.084910330 0.642516900 0.025268850 C26 C -0.028321800 0.567113430 0.092340670 N1 N 0.053715170 0.594905490 0.120861330 N2 N -0.046354760 0.728249470 0.002271540 N3 N 0.475571560 0.810293240 -0.165829610 N4 N 0.375510950 0.943650160 -0.284414110 N5 N 0.361877080 1.066960370 0.441349080 N6 N 0.261809970 1.200302000 0.322756650 O1 O 0.557882690 0.801660930 -0.297963590 O2 O 0.454144340 0.939880510 -0.420904430 O3 O 0.392975720 1.174046130 0.582899930 O4 O 0.289214910 1.312263020 0.459976520 O5 O -0.157886640 0.627432680 -0.004912510 O6 O -0.054153860 0.489211810 0.118049010 H1 H 0.334977650 0.773479880 0.177066380 H2 H 0.212678950 0.649882610 0.175606960 H3 H 0.029327950 0.894200060 -0.041670780 H4 H 0.372249740 0.894339210 0.341601460 H5 H 0.159036050 1.007926620 -0.031436060 H6 H 0.431124630 0.761422090 0.027163310 H7 H 0.188897360 1.138653290 0.124312680 H8 H 0.247789490 1.005752550 -0.190111630 H9 H 0.399390550 1.018021750 0.486531200 H10 H 0.224706530 1.250773760 0.279524860 H11 H 0.338771780 0.993315130 -0.329565490 H12 H 0.513440870 0.760543500 -0.122560760 H13 H 0.090247310 0.544478950 0.165049050 H14 H -0.084429640 0.777233980 -0.041969530 #END data_TH5_01053 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 17.6094 _cell_length_b 11.5467 _cell_length_c 17.3054 _cell_angle_alpha 90.0 _cell_angle_beta 131.1418 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.282942460 0.899048150 0.441960370 C2 C 0.430709200 0.684154200 0.372040360 C3 C 0.158683780 1.056155090 0.308128720 C4 C 0.070640090 1.081313520 0.207682920 C5 C 0.286919300 0.738858040 0.352240880 C6 C 0.014440340 0.991470840 0.136689000 C7 C 0.486910290 0.773993090 0.443036430 C8 C 0.046227090 0.876376470 0.166065710 C9 C 0.244525440 0.811559540 0.475638780 C10 C 0.442562540 0.846588040 0.468619720 C11 C 0.178933750 0.732773990 0.310571090 C12 C 0.133215540 0.852315720 0.265355390 C13 C 0.219616150 0.727150490 0.584599680 C14 C 0.189515750 0.942320640 0.336478190 C15 C 0.260277730 0.814640900 0.565157080 C16 C 0.343221050 0.828861180 0.423363380 C17 C 0.330099820 0.666810470 0.326551760 C18 C 0.147830070 0.634856080 0.423103240 C19 C 0.188227050 0.721551610 0.404518570 C20 C 0.163422520 0.637303430 0.513610040 C21 C 0.135107070 0.546100220 0.622594640 C22 C 0.196667870 0.644521590 0.700362470 C23 C 0.637764070 0.721793680 0.466785460 C24 C 0.576194380 0.623383950 0.389003850 C25 C -0.110707750 1.130540150 0.000598370 C26 C -0.049138510 1.228960060 0.078367350 N1 N 0.036228440 1.194515810 0.175129350 N2 N -0.072637470 1.020479180 0.037603680 N3 N 0.233237650 0.726136900 0.673604000 N4 N 0.124385370 0.552087180 0.536088000 N5 N 0.586733870 0.788078840 0.486392260 N6 N 0.477867810 0.614042680 0.348870430 O1 O 0.211730170 0.649627190 0.779160220 O2 O 0.098867700 0.469221920 0.636594750 O3 O 0.724597210 0.739454080 0.507603020 O4 O 0.611727980 0.559065670 0.365009830 O5 O -0.186907770 1.148738410 -0.086600530 O6 O -0.074037260 1.329156660 0.055957750 H1 H 0.326644110 0.968905520 0.497164580 H2 H 0.201639630 1.126342600 0.362493900 H3 H 0.002176150 0.807469800 0.110515180 H4 H 0.486729750 0.915883590 0.523666950 H5 H 0.135238750 0.662913620 0.255368370 H6 H 0.303663380 0.883804220 0.620612840 H7 H 0.287257670 0.597009150 0.271687190 H8 H 0.104216910 0.564915450 0.368651910 H9 H 0.628271200 0.852588980 0.537795210 H10 H 0.438232230 0.548806880 0.297729590 H11 H 0.083637050 0.486649540 0.485544390 H12 H 0.273658660 0.790454840 0.725594190 H13 H 0.076032720 1.260317280 0.225538510 H14 H -0.114007590 0.956524260 -0.014518500 #END data_TH5_01054 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 22.0162 _cell_length_b 22.0162 _cell_length_c 22.0162 _cell_angle_alpha 115.411 _cell_angle_beta 115.411 _cell_angle_gamma 115.411 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.145487430 0.106434230 0.664963090 C2 C 0.146270240 0.316441570 0.804989040 C3 C 0.289507250 0.172937710 0.683244600 C4 C 0.394273160 0.243415910 0.748476180 C5 C 0.208960270 0.250275530 0.811952020 C6 C 0.464468900 0.317076230 0.854352740 C7 C 0.076072370 0.242780060 0.699113010 C8 C 0.429972350 0.320337320 0.895108380 C9 C 0.131092840 0.059916760 0.699714100 C10 C 0.072515600 0.172514320 0.649580400 C11 C 0.275399230 0.242758970 0.860910660 C12 C 0.326440100 0.250493160 0.830178230 C13 C 0.055649710 -0.072897980 0.682400320 C14 C 0.256117420 0.176698390 0.724110200 C15 C 0.058590750 -0.042761690 0.638186470 C16 C 0.138637300 0.176482320 0.705884950 C17 C 0.212986390 0.319916470 0.861447790 C18 C 0.199045900 0.104632790 0.850046340 C19 C 0.201412920 0.133709910 0.805781850 C20 C 0.125840150 0.000761300 0.788275550 C21 C 0.051368940 -0.132691610 0.775385490 C22 C -0.025524040 -0.213382190 0.659403310 C23 C 0.008151450 0.307521120 0.686977360 C24 C 0.085057910 0.388221580 0.802963290 C25 C 0.610163280 0.389314000 0.884424590 C26 C 0.533266660 0.308626990 0.768441030 N1 N 0.431984040 0.242984560 0.711274750 N2 N 0.567963140 0.385675830 0.916371970 N3 N -0.015843350 -0.175350140 0.623889080 N4 N 0.120123820 -0.032660760 0.828985170 N5 N 0.011161330 0.242128300 0.645992270 N6 N 0.147137600 0.384814640 0.851086800 O1 O -0.089690970 -0.303551470 0.603681140 O2 O 0.051273710 -0.155636770 0.816290460 O3 O -0.050555410 0.302080390 0.635735980 O4 O 0.090432650 0.450022430 0.848354640 O5 O 0.700972970 0.451320320 0.943071190 O6 O 0.560011300 0.303416530 0.730457670 H1 H 0.090903410 0.049158010 0.582636190 H2 H 0.235803810 0.116221570 0.601396590 H3 H 0.484947640 0.377666610 0.977179910 H4 H 0.017888360 0.115799370 0.567589210 H5 H 0.329979920 0.300037650 0.943237150 H6 H 0.003907950 -0.100393850 0.556147190 H7 H 0.267035740 0.377241210 0.943375620 H8 H 0.253032570 0.161041680 0.931925210 H9 H -0.039948660 0.189369910 0.569489270 H10 H 0.197418230 0.438448230 0.927498770 H11 H 0.170313350 0.019650180 0.905326380 H12 H -0.067035570 -0.229422640 0.547316880 H13 H 0.382209520 0.190243860 0.634979450 H14 H 0.619570190 0.439312820 0.992989870 #END data_TH5_01055 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 16.2188 _cell_length_b 16.2188 _cell_length_c 16.2188 _cell_angle_alpha 94.6501 _cell_angle_beta 94.6501 _cell_angle_gamma 94.6501 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.828342630 0.309653910 0.255544490 C2 C 0.592487170 0.278687440 0.358519390 C3 C 0.883795090 0.459644330 0.229695170 C4 C 0.908645150 0.541027970 0.263316450 C5 C 0.739577060 0.317430110 0.370322870 C6 C 0.906778800 0.562360740 0.348607570 C7 C 0.594353190 0.257351850 0.273229610 C8 C 0.880058070 0.502333010 0.400365960 C9 C 0.883700180 0.259281930 0.309138770 C10 C 0.669455280 0.266200320 0.236450640 C11 C 0.824887480 0.349134290 0.413394260 C12 C 0.855636260 0.422157660 0.366668740 C13 C 0.979607380 0.157766180 0.338927100 C14 C 0.857507600 0.400785920 0.281223720 C15 C 0.932181670 0.198288250 0.281256090 C16 C 0.741446320 0.296057910 0.284878560 C17 C 0.665721340 0.308893010 0.407123650 C18 C 0.928440850 0.240968160 0.451925830 C19 C 0.881828400 0.280650800 0.394584430 C20 C 0.977737000 0.179094290 0.424218070 C21 C 1.076514430 0.075460770 0.458914270 C22 C 1.078561010 0.052094670 0.365481710 C23 C 0.442825560 0.216400410 0.257074410 C24 C 0.440779950 0.239780240 0.350505910 C25 C 0.959379130 0.707923790 0.334136580 C26 C 0.961417280 0.684556010 0.240702310 N1 N 0.935656690 0.602725460 0.214155500 N2 N 0.932040090 0.644050780 0.379375490 N3 N 1.029518590 0.095861360 0.314152220 N4 N 1.025892780 0.137175040 0.479373830 N5 N 0.520023470 0.227557090 0.227270330 N6 N 0.516409890 0.268879940 0.392489150 O1 O 1.120235090 -0.000854080 0.339208270 O2 O 1.116494650 0.041989050 0.510479500 O3 O 0.381075120 0.190162600 0.213166540 O4 O 0.377323840 0.233030640 0.384436460 O5 O 0.980263860 0.777348400 0.365398400 O6 O 0.983991990 0.734514130 0.194119120 H1 H 0.829792140 0.293064510 0.189224610 H2 H 0.885477750 0.443775270 0.163588520 H3 H 0.878847340 0.519493370 0.466307120 H4 H 0.670221590 0.249508470 0.170372140 H5 H 0.823431520 0.365721340 0.479713720 H6 H 0.934071060 0.181310500 0.215368220 H7 H 0.663599510 0.325227160 0.473094300 H8 H 0.927433370 0.257010290 0.518087250 H9 H 0.520398420 0.211890090 0.165602600 H10 H 0.514089500 0.284033650 0.454001980 H11 H 1.025181110 0.151906490 0.541162240 H12 H 1.031500010 0.079782330 0.252757800 H13 H 0.937331380 0.588252990 0.152442920 H14 H 0.931028880 0.660387090 0.440847000 #END data_TH5_01056 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 10.512 _cell_length_b 15.3706 _cell_length_c 12.3776 _cell_angle_alpha 100.7509 _cell_angle_beta 94.735 _cell_angle_gamma 119.5431 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.343710930 0.904595760 0.115185900 C2 C 0.335104790 0.627612100 0.146817540 C3 C 0.200060940 0.895783470 -0.072075640 C4 C 0.063377670 0.849609030 -0.147384220 C5 C 0.223419300 0.731655860 0.147079560 C6 C -0.066744520 0.771090440 -0.124905760 C7 C 0.465228310 0.706130840 0.124343290 C8 C -0.060318650 0.738662110 -0.027097260 C9 C 0.306258780 0.940181740 0.225364020 C10 C 0.474103100 0.797929900 0.113212570 C11 C 0.102892500 0.759279350 0.156787600 C12 C 0.075045800 0.784647060 0.046774710 C13 C 0.336533640 1.057833510 0.397319880 C14 C 0.205402640 0.863309040 0.024256720 C15 C 0.386334610 1.037773070 0.299370910 C16 C 0.353776500 0.810315660 0.124561970 C17 C 0.213715340 0.640807480 0.158188070 C18 C 0.125966910 0.880653670 0.344358580 C19 C 0.175904280 0.861520380 0.247885860 C20 C 0.206418020 0.979313840 0.419802990 C21 C 0.231524910 1.096913330 0.598094180 C22 C 0.374063980 1.182927190 0.573466870 C23 C 0.586454770 0.602568360 0.123046210 C24 C 0.443902450 0.516548950 0.147655930 C25 C -0.219222470 0.753272420 -0.300794540 C26 C -0.076676230 0.839280850 -0.325423140 N1 N 0.051799260 0.879424300 -0.245687610 N2 N -0.200264850 0.727321950 -0.202145460 N3 N 0.413040860 1.154813160 0.474689110 N4 N 0.160990260 1.002707330 0.518244200 N5 N 0.583240860 0.689690590 0.113688260 N6 N 0.331179640 0.537593190 0.157233700 O1 O 0.446373950 1.268862160 0.636388250 O2 O 0.185070190 1.111194600 0.681522280 O3 O 0.693335030 0.594096460 0.112715970 O4 O 0.432011290 0.436406930 0.157814920 O5 O -0.338991090 0.711613680 -0.363620760 O6 O -0.077681480 0.869271590 -0.408774120 H1 H 0.444892490 0.965648820 0.097708880 H2 H 0.300135210 0.956504720 -0.090264640 H3 H -0.161700280 0.677816160 -0.010488700 H4 H 0.575345520 0.858231110 0.095809980 H5 H 0.001716350 0.698221970 0.174265460 H6 H 0.487198440 1.099097920 0.282758060 H7 H 0.113501700 0.579547080 0.175589640 H8 H 0.025384170 0.820412090 0.362555130 H9 H 0.677948560 0.745704890 0.097462280 H10 H 0.237948500 0.480202290 0.173458020 H11 H 0.067226780 0.946787500 0.535617160 H12 H 0.507209360 1.212292820 0.459597000 H13 H 0.144827860 0.936023650 -0.263066390 H14 H -0.295170830 0.670528260 -0.187054200 #END data_TH5_01057 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 16.5444 _cell_length_b 32.515 _cell_length_c 11.9802 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.650004770 0.070002600 0.292000130 C2 C 0.583193280 0.178294160 0.477052290 C3 C 0.540722650 0.013151860 0.267176830 C4 C 0.464170940 0.002409680 0.226503900 C5 C 0.582346890 0.136485420 0.311411750 C6 C 0.416413900 0.031856690 0.172147210 C7 C 0.630952260 0.148848370 0.531408080 C8 C 0.445157530 0.072076870 0.158409720 C9 C 0.690388310 0.087601030 0.187650030 C10 C 0.654450800 0.113014080 0.475119920 C11 C 0.561620210 0.124501110 0.191402350 C12 C 0.520779990 0.082417910 0.198811460 C13 C 0.793972050 0.096345790 0.048764040 C14 C 0.568624010 0.052917430 0.253264390 C15 C 0.765621370 0.077210480 0.145976220 C16 C 0.630190560 0.106985860 0.365866410 C17 C 0.558882190 0.171938320 0.366348390 C18 C 0.670063360 0.136137950 0.037212970 C19 C 0.642546490 0.117102490 0.133196780 C20 C 0.746218160 0.125794810 -0.005588690 C21 C 0.850749300 0.136183330 -0.151298110 C22 C 0.903062860 0.103924270 -0.091754740 C23 C 0.634075010 0.190570380 0.704683940 C24 C 0.581749950 0.222825800 0.645141930 C25 C 0.306500820 -0.018824310 0.142049090 C26 C 0.358814300 -0.051081490 0.201602730 N1 N 0.433163440 -0.037223560 0.238328000 N2 N 0.340650700 0.019819270 0.133033500 N3 N 0.869328830 0.087003970 0.003250030 N4 N 0.776823480 0.144052320 -0.102036880 N5 N 0.653740610 0.156440250 0.641539990 N6 N 0.561231200 0.213482360 0.536242670 O1 O 0.968960110 0.094197290 -0.126044760 O2 O 0.873057510 0.153326180 -0.235204700 O3 O 0.656228240 0.194944220 0.799958800 O4 O 0.560301410 0.254070030 0.690814790 O5 O 0.240255770 -0.026891120 0.105912290 O6 O 0.336150170 -0.086021890 0.215092470 H1 H 0.687140260 0.047106270 0.334268000 H2 H 0.577212120 -0.009876180 0.309128500 H3 H 0.407706760 0.094639330 0.116210870 H4 H 0.691423010 0.090411780 0.517961640 H5 H 0.524485290 0.147399470 0.149141600 H6 H 0.803065240 0.054453820 0.187412120 H7 H 0.521918060 0.194926410 0.325032430 H8 H 0.633574010 0.158975340 -0.005500030 H9 H 0.688237520 0.135454050 0.681886270 H10 H 0.526745870 0.235022200 0.498086240 H11 H 0.743024090 0.165374790 -0.142210340 H12 H 0.904502870 0.065797890 0.041584560 H13 H 0.466953090 -0.058821470 0.277418660 H14 H 0.305469820 0.040748900 0.093607150 #END data_TH5_01058 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 34.0777 _cell_length_b 14.0477 _cell_length_c 12.6242 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.419359340 0.520179090 0.185248310 C2 C 0.406718380 0.816715020 0.106170350 C3 C 0.382800410 0.458766520 0.352871140 C4 C 0.346949670 0.445484340 0.405179340 C5 C 0.383097760 0.655457220 0.112578960 C6 C 0.311846340 0.474137590 0.356860960 C7 C 0.441822070 0.788062370 0.154484760 C8 C 0.312557150 0.516105530 0.256185590 C9 C 0.411877950 0.470021290 0.079707540 C10 C 0.447498280 0.692396280 0.181924540 C11 C 0.354393180 0.573209360 0.095824220 C12 C 0.348069140 0.528953080 0.205121040 C13 C 0.424524200 0.363598610 -0.065611250 C14 C 0.383235860 0.500246260 0.253525870 C15 C 0.435700710 0.402931550 0.031827560 C16 C 0.418264490 0.626752930 0.160983060 C17 C 0.377252940 0.749732720 0.085240820 C18 C 0.365460480 0.460274020 -0.064865560 C19 C 0.376711840 0.498728620 0.031299270 C20 C 0.389422440 0.392256110 -0.113933700 C21 C 0.400812610 0.283892730 -0.265978230 C22 C 0.439265770 0.252502210 -0.213044870 C23 C 0.467816370 0.952939910 0.150118610 C24 C 0.429359640 0.984329870 0.097200200 C25 C 0.272801590 0.419057370 0.510934550 C26 C 0.311256300 0.387675810 0.563868960 N1 N 0.344862710 0.404056800 0.505382330 N2 N 0.276862770 0.459563350 0.411784520 N3 N 0.447453710 0.295747090 -0.117242310 N4 N 0.379457020 0.351263850 -0.210852030 N5 N 0.470330670 0.857096880 0.173825010 N6 N 0.402331650 0.912599510 0.080225130 O1 O 0.460679390 0.194118960 -0.252828030 O2 O 0.390187230 0.251648910 -0.349850890 O3 O 0.493879480 1.008506580 0.169395380 O4 O 0.423381410 1.066050020 0.072401160 O5 O 0.241353260 0.408846560 0.553467830 O6 O 0.311846430 0.351328750 0.650508530 H1 H 0.446655240 0.497901020 0.222817830 H2 H 0.409807120 0.436330910 0.390971410 H3 H 0.285216470 0.538035500 0.219482000 H4 H 0.474780630 0.670959560 0.219298970 H5 H 0.327098460 0.595494510 0.058253650 H6 H 0.462931720 0.380257430 0.068565670 H7 H 0.350188130 0.772655750 0.047805860 H8 H 0.338346490 0.481969290 -0.102941860 H9 H 0.495837130 0.837472150 0.208667520 H10 H 0.377137440 0.934357400 0.045295950 H11 H 0.354191960 0.371249260 -0.246707940 H12 H 0.472887350 0.274352360 -0.083313720 H13 H 0.369972130 0.383015520 0.541286900 H14 H 0.251273110 0.479894290 0.377900620 #END data_TH5_01059 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 32.6235 _cell_length_b 12.2054 _cell_length_c 13.9831 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.392869620 0.201878080 0.692405980 C2 C 0.342475280 -0.090287180 0.566172470 C3 C 0.461252880 0.276351180 0.621930210 C4 C 0.482290540 0.316683020 0.541971310 C5 C 0.356022150 0.103436300 0.566669070 C6 C 0.462017040 0.327167350 0.454055420 C7 C 0.362747230 -0.100771850 0.654089140 C8 C 0.420685180 0.297327690 0.446005830 C9 C 0.355997630 0.278966400 0.697170190 C10 C 0.379735300 -0.008343350 0.698384520 C11 C 0.355348860 0.221280210 0.529698620 C12 C 0.400153720 0.257590500 0.525280130 C13 C 0.307684430 0.403047970 0.768985140 C14 C 0.420463650 0.247089320 0.613355410 C15 C 0.342184390 0.335240000 0.776735580 C16 C 0.376331620 0.092932540 0.654743540 C17 C 0.339168470 0.012637590 0.522456180 C18 C 0.301613530 0.356211070 0.600817340 C19 C 0.335686360 0.289466970 0.609096300 C20 C 0.287409080 0.413526880 0.681071650 C21 C 0.236663650 0.541925800 0.750978530 C22 C 0.258873550 0.530443510 0.847284820 C23 C 0.349724140 -0.300946090 0.657702350 C24 C 0.327519980 -0.289462120 0.561387420 C25 C 0.524801540 0.399362560 0.376352740 C26 C 0.547011230 0.387869050 0.472659500 N1 N 0.523410650 0.347335050 0.546707660 N2 N 0.484138590 0.367642990 0.376402130 N3 N 0.292493580 0.461571480 0.846936050 N4 N 0.253216260 0.481867240 0.676635050 N5 N 0.365310700 -0.204725500 0.694988930 N6 N 0.326038110 -0.184413920 0.524686930 O1 O 0.247569670 0.578469210 0.918001120 O2 O 0.206861070 0.599532280 0.741457310 O3 O 0.353192170 -0.388175400 0.697588550 O4 O 0.312493610 -0.367125510 0.521025310 O5 O 0.541876990 0.433724840 0.305875800 O6 O 0.582591580 0.412645080 0.482416950 H1 H 0.408633020 0.193723480 0.760767540 H2 H 0.477231010 0.268558800 0.689658930 H3 H 0.405276550 0.305762190 0.377620610 H4 H 0.395366810 -0.017352800 0.766437700 H5 H 0.339584560 0.229426280 0.461337390 H6 H 0.357657420 0.327699330 0.845121330 H7 H 0.323411530 0.019861880 0.454398120 H8 H 0.285695520 0.364892560 0.533093800 H9 H 0.379858410 -0.213577800 0.758475070 H10 H 0.311310470 -0.178123740 0.461193810 H11 H 0.238255760 0.490261150 0.613625220 H12 H 0.306813180 0.454820140 0.910899540 H13 H 0.538462420 0.340209500 0.609718190 H14 H 0.469909290 0.375672120 0.312441340 #END data_TH5_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 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 11.0575 _cell_length_b 13.5832 _cell_length_c 18.2326 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.447125530 0.674582580 0.801608060 C2 C 0.816253090 0.744219110 0.747301710 C3 C 0.333818270 0.793939650 0.889637980 C4 C 0.291778460 0.889583730 0.903024170 C5 C 0.601546290 0.767473250 0.735057530 C6 C 0.311922480 0.964219070 0.851348280 C7 C 0.796110380 0.669581970 0.798975190 C8 C 0.374130430 0.943289110 0.786233410 C9 C 0.390522260 0.652160560 0.726964720 C10 C 0.677756620 0.643916180 0.818691300 C11 C 0.484408050 0.812711140 0.705970450 C12 C 0.415317070 0.848692850 0.773461530 C13 C 0.279258540 0.559793030 0.636867950 C14 C 0.395134460 0.773922160 0.825230180 C15 C 0.325286910 0.569047570 0.708139840 C16 C 0.581366930 0.692702870 0.786825730 C17 C 0.718064240 0.793270450 0.715286690 C18 C 0.365605860 0.718388510 0.604732120 C19 C 0.410706170 0.726928970 0.675194200 C20 C 0.299409120 0.634424390 0.585190380 C21 C 0.185653770 0.542713660 0.489906010 C22 C 0.163583400 0.460956580 0.546515830 C23 C 1.016483870 0.642103660 0.814002650 C24 C 1.038550070 0.723873090 0.757400590 C25 C 0.206359960 1.086940210 0.929128350 C26 C 0.184301530 1.005181670 0.985739930 N1 N 0.229499600 0.913713810 0.967038790 N2 N 0.268522780 1.058293270 0.866936550 N3 N 0.212921940 0.477564180 0.615043490 N4 N 0.251960850 0.622134850 0.514935470 N5 N 0.896455370 0.622755410 0.829424220 N6 N 0.935474390 0.767331320 0.729321070 O1 O 0.107025070 0.387558260 0.531769130 O2 O 0.147464380 0.537435810 0.428001440 O3 O 1.098683440 0.598158040 0.842760760 O4 O 1.139133370 0.748060210 0.739008700 O5 O 0.171593690 1.170206980 0.938690030 O6 O 0.131168390 1.020334590 1.042470240 H1 H 0.431464890 0.616546990 0.841789130 H2 H 0.317745480 0.736695350 0.929997760 H3 H 0.389249870 1.001597830 0.746590200 H4 H 0.663153300 0.586034100 0.858750530 H5 H 0.500078250 0.870745150 0.665789490 H6 H 0.309175850 0.510849100 0.747729440 H7 H 0.734646550 0.850938150 0.675339290 H8 H 0.380694120 0.775735330 0.564313210 H9 H 0.883330240 0.568700700 0.866817750 H10 H 0.951439770 0.821078390 0.692088140 H11 H 0.265769460 0.675418090 0.477021370 H12 H 0.197640810 0.423054370 0.651763180 H13 H 0.214283920 0.860586990 1.004876550 H14 H 0.282387180 1.112957640 0.830137540 #END data_TH5_01061 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 32.4894 _cell_length_b 32.4894 _cell_length_c 15.0755 _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 0.329405770 -0.166848110 0.399911230 C2 C 0.458194240 -0.136248680 0.386883890 C3 C 0.299639270 -0.187501580 0.553894830 C4 C 0.292208140 -0.176308600 0.642218240 C5 C 0.387789790 -0.120552570 0.422842620 C6 C 0.304243230 -0.137418880 0.673030310 C7 C 0.446159460 -0.175137560 0.356069000 C8 C 0.323723120 -0.109682040 0.615552070 C9 C 0.308924890 -0.131571460 0.349379920 C10 C 0.404629920 -0.186706850 0.358764690 C11 C 0.351679860 -0.094874250 0.456935100 C12 C 0.330940590 -0.120979560 0.528482520 C13 C 0.265227350 -0.099471440 0.240726690 C14 C 0.318882990 -0.159939270 0.497614310 C15 C 0.281242540 -0.135104700 0.280107610 C16 C 0.375733290 -0.159512090 0.391974080 C17 C 0.428712580 -0.108886310 0.420426260 C18 C 0.305328070 -0.057285230 0.341755620 C19 C 0.320982770 -0.092611230 0.380245170 C20 C 0.277264390 -0.060581720 0.271533960 C21 C 0.232782320 -0.025674180 0.160987110 C22 C 0.219597410 -0.068276210 0.127236980 C23 C 0.518166900 -0.193133490 0.317542700 C24 C 0.531351260 -0.150533110 0.351307240 C25 C 0.277321780 -0.152476730 0.823534080 C26 C 0.264140780 -0.195080190 0.789782360 N1 N 0.272929470 -0.202919840 0.701700120 N2 N 0.296243620 -0.127585570 0.761388140 N3 N 0.237240570 -0.101300570 0.170726690 N4 N 0.260559370 -0.025965310 0.230402920 N5 N 0.476521900 -0.201366660 0.323260330 N6 N 0.499834410 -0.126032440 0.382945500 O1 O 0.195501690 -0.072374430 0.066921240 O2 O 0.219665520 0.005719400 0.128799500 O3 O 0.542644030 -0.217541550 0.288166760 O4 O 0.566813130 -0.139451550 0.350071710 O5 O 0.271469680 -0.141717880 0.899138500 O6 O 0.247310880 -0.219817500 0.837269370 H1 H 0.320048470 -0.197087650 0.375951000 H2 H 0.290198820 -0.217681340 0.530707720 H3 H 0.332917340 -0.079653200 0.640070520 H4 H 0.395638280 -0.216883940 0.334747780 H5 H 0.361040260 -0.064635290 0.480893090 H6 H 0.271723350 -0.165062040 0.255759030 H7 H 0.438353170 -0.078853370 0.444111160 H8 H 0.314445400 -0.027032720 0.365102770 H9 H 0.468296800 -0.229552630 0.300766270 H10 H 0.508990840 -0.098053410 0.404963140 H11 H 0.268960410 0.002330850 0.251932240 H12 H 0.228260940 -0.129171610 0.147755020 H13 H 0.264067330 -0.231114410 0.680411710 H14 H 0.304758770 -0.099611520 0.784598730 #END data_TH5_01062 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 16.8143 _cell_length_b 13.3002 _cell_length_c 13.1352 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.070313370 0.089531490 0.743050880 C2 C -0.115005210 0.141108450 0.522995620 C3 C 0.034699560 0.114136930 0.934268860 C4 C -0.012828660 0.085400030 1.016923970 C5 C -0.050056520 0.040988060 0.650848200 C6 C -0.070540760 0.010294210 1.004742740 C7 C -0.057292430 0.216212510 0.535173410 C8 C -0.080786610 -0.036150850 0.909893180 C9 C 0.105501980 -0.011184320 0.709671440 C10 C 0.004369700 0.203356910 0.605744140 C11 C -0.036495790 -0.049467570 0.720505630 C12 C -0.033626080 -0.007329980 0.828717380 C13 C 0.207410920 -0.128842670 0.661447410 C14 C 0.024191440 0.067910160 0.840921180 C15 C 0.184883780 -0.031957810 0.691857400 C16 C 0.007759570 0.116228790 0.663049970 C17 C -0.111117970 0.053065950 0.581373490 C18 C 0.069400680 -0.182244220 0.667471120 C19 C 0.047685460 -0.086425490 0.697464320 C20 C 0.149698970 -0.203946810 0.649259090 C21 C 0.252042810 -0.328742630 0.598992750 C22 C 0.315263440 -0.246468260 0.612340970 C23 C -0.121529470 0.322920520 0.403938470 C24 C -0.184756650 0.240649900 0.390604630 C25 C -0.111417530 0.024828900 1.185584840 C26 C -0.048200370 0.107110140 1.198926670 N1 N -0.004693050 0.129576690 1.112618700 N2 N -0.116490210 -0.015911980 1.089022190 N3 N 0.286582220 -0.153770540 0.642509180 N4 N 0.174784920 -0.299257480 0.618894820 N5 N -0.063483770 0.302558110 0.475506800 N6 N -0.175277050 0.157067930 0.451910270 O1 O 0.384995240 -0.262246530 0.597380970 O2 O 0.269106510 -0.413068490 0.572929930 O3 O -0.122847470 0.399766740 0.355055280 O4 O -0.238756330 0.248959420 0.330621990 O5 O -0.153508400 -0.001945080 1.254931920 O6 O -0.037628210 0.148895000 1.279386660 H1 H 0.115188450 0.147932330 0.752519940 H2 H 0.079206390 0.172355280 0.944509390 H3 H -0.125633310 -0.094208310 0.901274150 H4 H 0.048744860 0.261958450 0.614584520 H5 H -0.081373430 -0.107864280 0.711030290 H6 H 0.230028610 0.025639760 0.701070520 H7 H -0.156091780 -0.004613980 0.571353870 H8 H 0.025194350 -0.240923880 0.657812600 H9 H -0.022235310 0.357453500 0.483451470 H10 H -0.217384690 0.103495390 0.442273280 H11 H 0.133785550 -0.354273640 0.609778400 H12 H 0.328933010 -0.100312610 0.650983780 H13 H 0.036729310 0.183940050 1.122577890 H14 H -0.158413160 -0.070029160 1.081392860 #END data_TH5_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 _cell_length_a 12.1268 _cell_length_b 20.3244 _cell_length_c 12.4835 _cell_angle_alpha 90.0 _cell_angle_beta 103.491 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.055730220 0.390564380 0.212162960 C2 C 0.204633280 0.581734090 0.198158790 C3 C -0.086893240 0.377352970 0.337500650 C4 C -0.189205520 0.397098490 0.361489290 C5 C 0.050541380 0.504672940 0.149065040 C6 C -0.256054640 0.445456810 0.297110010 C7 C 0.271483980 0.533376000 0.262534540 C8 C -0.220659750 0.474121520 0.208677180 C9 C 0.017146810 0.371141750 0.090876710 C10 C 0.227276830 0.470292300 0.270034700 C11 C -0.067987350 0.480062530 0.093015140 C12 C -0.119562480 0.454346760 0.185577880 C13 C -0.000332160 0.302945110 -0.069702150 C14 C -0.052593670 0.405900070 0.250072170 C15 C 0.041907830 0.313150120 0.043462130 C16 C 0.117511750 0.456227780 0.213559240 C17 C 0.093503460 0.567060980 0.141210980 C18 C -0.091848320 0.409918540 -0.085365900 C19 C -0.049819860 0.419588380 0.026379590 C20 C -0.067174420 0.351304800 -0.134083320 C21 C -0.088330430 0.283270370 -0.302612580 C22 C -0.015104180 0.230295400 -0.232086460 C23 C 0.433457190 0.610541970 0.316132960 C24 C 0.360220360 0.663518940 0.245619010 C25 C -0.399982920 0.438661700 0.408964110 C26 C -0.326747620 0.385690740 0.479494530 N1 N -0.227690120 0.369922240 0.448656380 N2 N -0.357185300 0.463599610 0.323946730 N3 N 0.022082780 0.245396160 -0.121603080 N4 N -0.107397190 0.339077420 -0.246319760 N5 N 0.381559750 0.550138870 0.317769950 N6 N 0.252064760 0.643813210 0.193057910 O1 O 0.007983950 0.179183750 -0.271030420 O2 O -0.126264150 0.276287660 -0.400308130 O3 O 0.529532900 0.621287190 0.366358120 O4 O 0.395275280 0.718402900 0.237107880 O5 O -0.488587130 0.456982310 0.427057520 O6 O -0.354331000 0.359884100 0.556356440 H1 H 0.107712760 0.352963060 0.262221840 H2 H -0.035775280 0.339876300 0.387847880 H3 H -0.273036080 0.511516180 0.159355910 H4 H 0.279735170 0.433213580 0.320097800 H5 H -0.119962710 0.517667130 0.042957760 H6 H 0.093570970 0.275400220 0.092561280 H7 H 0.042465120 0.604850160 0.091598830 H8 H -0.143670320 0.447040670 -0.135943110 H9 H 0.430856020 0.515727030 0.364578450 H10 H 0.204806470 0.679244700 0.146896820 H11 H -0.155786370 0.373545830 -0.293874810 H12 H 0.070243510 0.210023840 -0.076176630 H13 H -0.180312970 0.334949800 0.495895910 H14 H -0.406363270 0.498463630 0.278198660 #END data_TH5_01064 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.0225 _cell_length_b 10.4063 _cell_length_c 23.7309 _cell_angle_alpha 90.0 _cell_angle_beta 87.3433 _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 0.138265990 0.371137570 0.372669680 C2 C 0.448491400 0.562696460 0.400145590 C3 C 0.114724370 0.265933870 0.274435040 C4 C 0.153352150 0.175798310 0.234258350 C5 C 0.336153810 0.372828170 0.392290180 C6 C 0.245956140 0.099087910 0.244795890 C7 C 0.355888010 0.639407350 0.389610200 C8 C 0.300031070 0.112435630 0.295520230 C9 C 0.120744030 0.287567970 0.425307990 C10 C 0.252850050 0.582101470 0.380369380 C11 C 0.309650610 0.229169700 0.392171960 C12 C 0.261360030 0.201636270 0.334941660 C13 C 0.023753650 0.200378780 0.507608260 C14 C 0.168587260 0.278483490 0.324385540 C15 C 0.026351990 0.282700730 0.460838990 C16 C 0.243383490 0.449677300 0.381734370 C17 C 0.438157520 0.428596270 0.401452920 C18 C 0.211658090 0.129211350 0.481929150 C19 C 0.213516800 0.210721950 0.435866090 C20 C 0.116359610 0.123674990 0.518148380 C21 C 0.020714930 0.030202760 0.603469880 C22 C -0.080729410 0.114231940 0.591924750 C23 C 0.467344040 0.838712350 0.397226830 C24 C 0.568791370 0.754677050 0.408762940 C25 C 0.234606410 -0.010320590 0.152380530 C26 C 0.133167670 0.073720070 0.140835200 N1 N 0.102136420 0.159288290 0.183234300 N2 N 0.281523910 0.010691230 0.203646180 N3 N -0.069269580 0.191778850 0.544741590 N4 N 0.110123950 0.043195720 0.565160530 N5 N 0.369975510 0.772390430 0.388694410 N6 N 0.549358150 0.623792040 0.409107790 O1 O -0.164303400 0.112153350 0.622140510 O2 O 0.021647660 -0.041897530 0.643298040 O3 O 0.472928210 0.954502520 0.395780920 O4 O 0.658897040 0.800454010 0.416921140 O5 O 0.270370460 -0.088968240 0.118815850 O6 O 0.084426250 0.065099100 0.097649220 H1 H 0.066260840 0.430787940 0.364476890 H2 H 0.042966430 0.324840590 0.265863790 H3 H 0.371647130 0.052582700 0.303261570 H4 H 0.181683460 0.642358660 0.372248090 H5 H 0.381660570 0.169527850 0.400365530 H6 H -0.045782140 0.341676910 0.453058620 H7 H 0.510360030 0.370088370 0.409647290 H8 H 0.282899240 0.069434670 0.490467580 H9 H 0.303845880 0.829042220 0.381141000 H10 H 0.616974460 0.569650900 0.416765990 H11 H 0.176352280 -0.012776930 0.573315920 H12 H -0.136783660 0.246599040 0.537677990 H13 H 0.035173090 0.214016740 0.175023670 H14 H 0.348296870 -0.045381440 0.210656650 #END data_TH5_01065 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.2078 _cell_length_b 7.464 _cell_length_c 54.5473 _cell_angle_alpha 90.0 _cell_angle_beta 141.9453 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.009074840 0.591052570 0.136935080 C2 C 0.277892760 0.266859900 0.208700540 C3 C -0.062594510 0.760865430 0.077022530 C4 C -0.102683050 0.750556360 0.040967180 C5 C 0.097109440 0.320949220 0.149792740 C6 C -0.115152330 0.583424620 0.025813870 C7 C 0.290362400 0.433986930 0.223854670 C8 C -0.087543220 0.426428120 0.046700620 C9 C -0.062717700 0.466703800 0.129089960 C10 C 0.205453130 0.544993560 0.201743100 C11 C -0.014000950 0.281738150 0.108891080 C12 C -0.048030660 0.437819210 0.082264720 C13 C -0.176315790 0.375298880 0.126670580 C14 C -0.035540800 0.605252860 0.097445000 C15 C -0.112801310 0.504965900 0.135467240 C16 C 0.109601700 0.488380320 0.164973730 C17 C 0.180500150 0.210555210 0.171418760 C18 C -0.137744780 0.170523860 0.105149300 C19 C -0.075206960 0.299266830 0.113910610 C20 C -0.188779930 0.208162980 0.111519960 C21 C -0.306465220 0.106131680 0.108312700 C22 C -0.292808370 0.289219610 0.124910910 C23 C 0.477291600 0.386037270 0.285289160 C24 C 0.463632910 0.202960620 0.268686610 C25 C -0.184915830 0.725382490 -0.033105420 C26 C -0.171248490 0.908469860 -0.016503890 N1 N -0.131151580 0.903236200 0.019201550 N2 N -0.155304760 0.579480400 -0.010152290 N3 N -0.228548330 0.406959840 0.132539760 N4 N -0.252690010 0.083189820 0.103192160 N5 N 0.388629240 0.484565680 0.261066200 N6 N 0.364472770 0.160811890 0.231712300 O1 O -0.335465450 0.326645160 0.130800780 O2 O -0.360513850 -0.008962440 0.100367880 O3 O 0.559918980 0.439197750 0.317275740 O4 O 0.534882280 0.103604620 0.286838820 O5 O -0.219142620 0.711027540 -0.064045380 O6 O -0.194078710 1.046653140 -0.033610440 H1 H 0.018772750 0.721007650 0.148718870 H2 H -0.053254040 0.890912090 0.088492260 H3 H -0.097503130 0.297721020 0.034710600 H4 H 0.215939440 0.674121520 0.213744840 H5 H -0.023690900 0.151780040 0.097110050 H6 H -0.103675590 0.633927460 0.147184450 H7 H 0.171679760 0.080926400 0.159960000 H8 H -0.147914880 0.040721210 0.093410560 H9 H 0.398829430 0.604891790 0.272400010 H10 H 0.356663540 0.039767250 0.221157730 H11 H -0.262447760 -0.038106550 0.092233590 H12 H -0.220294260 0.527044600 0.143467430 H13 H -0.122577530 1.024893120 0.029772980 H14 H -0.164751270 0.459755120 -0.021468940 #END data_TH5_01066 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 12.347 _cell_length_b 43.8884 _cell_length_c 11.9722 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.910043160 0.366209980 0.368923240 C2 C 0.936351160 0.447049650 0.167044030 C3 C 0.838037450 0.317016090 0.272871290 C4 C 0.851588390 0.295173020 0.188660680 C5 C 0.998969180 0.397901090 0.228164580 C6 C 0.939614220 0.297222980 0.115093440 C7 C 0.848327980 0.445000470 0.240613100 C8 C 1.014179020 0.321118610 0.125657690 C9 C 1.019426710 0.364865900 0.428524640 C10 C 0.835800680 0.419191090 0.308287930 C11 C 1.072953890 0.370004290 0.232770830 C12 C 1.000192360 0.342579960 0.209002550 C13 C 1.142541480 0.361092020 0.583626300 C14 C 0.912008630 0.340525940 0.282704200 C15 C 1.036443960 0.361969200 0.542205270 C16 C 0.910785540 0.395847800 0.301864760 C17 C 1.011944400 0.423292040 0.161071160 C18 C 1.212586520 0.366074570 0.394998390 C19 C 1.107612280 0.366920690 0.354825200 C20 C 1.230567440 0.363144100 0.510060940 C21 C 1.361589210 0.359346580 0.666489500 C22 C 1.265160490 0.357099720 0.747077570 C23 C 0.779675760 0.495569210 0.181072140 C24 C 0.876097530 0.497812820 0.100471470 C25 C 0.881435600 0.250575260 0.014691300 C26 C 0.785001860 0.248331030 0.095275950 N1 N 0.779404180 0.271026010 0.175076940 N2 N 0.949920680 0.274997200 0.032565740 N3 N 1.164198160 0.358200020 0.697428880 N4 N 1.334717610 0.362176400 0.554921780 N5 N 0.775108750 0.469169470 0.243801080 N6 N 0.945626390 0.473140240 0.101295280 O1 O 1.277360070 0.354556600 0.846689950 O2 O 1.454123780 0.358669880 0.698961210 O3 O 0.712904950 0.515557120 0.188622300 O4 O 0.889651110 0.519668150 0.040861210 O5 O 0.895832250 0.232213150 -0.058905250 O6 O 0.719049730 0.228100920 0.088810310 H1 H 0.841596810 0.364616830 0.426127390 H2 H 0.769619660 0.315219900 0.329389790 H3 H 1.082040270 0.322496840 0.068274410 H4 H 0.767370590 0.417830780 0.364953990 H5 H 1.141397910 0.371599750 0.175564570 H6 H 0.968868550 0.360363300 0.599867330 H7 H 1.079798800 0.425105490 0.103841990 H8 H 1.281294570 0.367646220 0.338764930 H9 H 0.711132940 0.468015520 0.296526830 H10 H 1.008775790 0.474944530 0.047761300 H11 H 1.399099890 0.363631740 0.502825900 H12 H 1.101447020 0.356695450 0.751582070 H13 H 0.715427820 0.269247660 0.227568460 H14 H 1.013083210 0.276177180 -0.021185570 #END data_TH5_01067 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.313 _cell_length_b 11.8959 _cell_length_c 24.163 _cell_angle_alpha 90.0 _cell_angle_beta 108.3353 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.852638680 0.004987280 0.414319750 C2 C 0.816570110 0.111876630 0.239539040 C3 C 0.762107950 0.136406020 0.477129600 C4 C 0.657464480 0.190884500 0.483643770 C5 C 0.734419540 0.032991260 0.311516580 C6 C 0.540908430 0.178132120 0.441118680 C7 C 0.933126630 0.124625640 0.282062870 C8 C 0.528874800 0.110890900 0.392034200 C9 C 0.808908130 -0.117246300 0.406142320 C10 C 0.950097520 0.091239250 0.339661170 C11 C 0.636927050 -0.018613580 0.335617170 C12 C 0.632635890 0.057427450 0.385947510 C13 C 0.818626520 -0.316831500 0.422960850 C14 C 0.749402140 0.070201100 0.428550090 C15 C 0.872009620 -0.209815170 0.435746140 C16 C 0.851185830 0.045765710 0.354117690 C17 C 0.716858020 0.065725140 0.254566700 C18 C 0.638784980 -0.235336410 0.350648140 C19 C 0.692143300 -0.130023010 0.363538780 C20 C 0.702075080 -0.329585790 0.380433150 C21 C 0.706631000 -0.535905820 0.395783500 C22 C 0.834310170 -0.521934510 0.442369290 C23 C 1.023268800 0.206513090 0.209856880 C24 C 0.895580900 0.192556500 0.163274130 C25 C 0.440693430 0.301960550 0.495909250 C26 C 0.568378180 0.315937420 0.542491550 N1 N 0.665130760 0.258577050 0.531753670 N2 N 0.439346210 0.233876010 0.449376520 N3 N 0.878261940 -0.412889840 0.451506660 N4 N 0.652486230 -0.437597060 0.369122420 N5 N 1.029688190 0.170926190 0.265168300 N6 N 0.803905940 0.146220590 0.182792890 O1 O 0.891675830 -0.601058330 0.468949540 O2 O 0.657616450 -0.626666210 0.383560170 O3 O 1.111386550 0.245875000 0.198607150 O4 O 0.877314100 0.220303440 0.113216780 O5 O 0.348427550 0.347545640 0.499958170 O6 O 0.582493690 0.373176450 0.585346970 H1 H 0.943270890 0.014902730 0.447384940 H2 H 0.851911170 0.146830330 0.510303200 H3 H 0.438225480 0.101577220 0.359368730 H4 H 1.040702310 0.101475420 0.372248050 H5 H 0.546298770 -0.028526310 0.302548660 H6 H 0.962278580 -0.200860730 0.468744880 H7 H 0.627009660 0.056214790 0.221315930 H8 H 0.548607360 -0.246128300 0.317803930 H9 H 1.114402260 0.180649840 0.295399240 H10 H 0.720277580 0.137538810 0.151609190 H11 H 0.568382800 -0.448129800 0.338525480 H12 H 0.962497030 -0.405003230 0.482325940 H13 H 0.748694300 0.268599770 0.562823380 H14 H 0.354568950 0.225471280 0.419032670 #END data_TH5_01068 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 21.6288 _cell_length_b 19.2417 _cell_length_c 12.7934 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.217541340 0.511646110 0.536811410 C2 C 0.331268240 0.337062450 0.622421570 C3 C 0.102575840 0.510015710 0.596865460 C4 C 0.060545160 0.507552580 0.680132840 C5 C 0.278998840 0.444338830 0.661281860 C6 C 0.082183320 0.504395240 0.783310620 C7 C 0.309632420 0.340220450 0.519243580 C8 C 0.145874580 0.503695570 0.803328690 C9 C 0.257495400 0.574115940 0.566578400 C10 C 0.272435400 0.395893890 0.487146810 C11 C 0.257588050 0.505802090 0.727764020 C12 C 0.187036530 0.506138050 0.720685730 C13 C 0.310091530 0.683115150 0.542699530 C14 C 0.165359230 0.509302510 0.617321540 C15 C 0.272748970 0.629732820 0.503146130 C16 C 0.257322580 0.447501800 0.557918100 C17 C 0.315731870 0.389575120 0.693614790 C18 C 0.316053520 0.623412180 0.709603080 C19 C 0.279174810 0.570952010 0.669941610 C20 C 0.331733420 0.679955960 0.645874370 C21 C 0.386954380 0.792164280 0.626093560 C22 C 0.363248450 0.795623770 0.513068740 C23 C 0.362509760 0.229797270 0.474351650 C24 C 0.386206620 0.226334380 0.587383270 C25 C -0.024844210 0.502422470 0.852882320 C26 C -0.048547910 0.505875610 0.739854470 N1 N -0.003191660 0.508131030 0.663852100 N2 N 0.038723980 0.502013570 0.863721420 N3 N 0.326831080 0.740324250 0.482098430 N4 N 0.368756600 0.734202970 0.681962580 N5 N 0.326228200 0.286850920 0.451077670 N6 N 0.368144200 0.280736570 0.650944410 O1 O 0.375751440 0.843459040 0.455785310 O2 O 0.419197680 0.837123180 0.662977600 O3 O 0.374905020 0.185586940 0.410760470 O4 O 0.418337900 0.179234890 0.617965370 O5 O -0.059589580 0.500211720 0.926658520 O6 O -0.103041720 0.506534580 0.719462400 H1 H 0.200717530 0.514100290 0.456582390 H2 H 0.085343120 0.512454040 0.517283830 H3 H 0.162141720 0.501241960 0.883488060 H4 H 0.255925970 0.397843010 0.407097740 H5 H 0.274414590 0.503343420 0.807991100 H6 H 0.256237810 0.632680180 0.423167010 H7 H 0.332723780 0.386637650 0.773306330 H8 H 0.333049490 0.621467740 0.789361000 H9 H 0.310952490 0.288423230 0.376311280 H10 H 0.384112260 0.277745710 0.725197600 H11 H 0.384731020 0.732645930 0.756311350 H12 H 0.311555040 0.743325410 0.407431070 H13 H -0.019512140 0.510388750 0.589759250 H14 H 0.053653880 0.499719460 0.938645290 #END data_TH5_01069 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 64.9547 _cell_length_b 23.2766 _cell_length_c 7.7413 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.696868680 0.703638000 0.452787180 C2 C 0.727918070 0.678386600 -0.032647330 C3 C 0.692432100 0.808771810 0.561067230 C4 C 0.684405940 0.863709060 0.530375720 C5 C 0.698318820 0.704237740 0.137139630 C6 C 0.673277820 0.874726650 0.378800800 C7 C 0.739046010 0.667367000 0.118925020 C8 C 0.670164800 0.830819110 0.257756840 C9 C 0.677679990 0.666058370 0.435449450 C10 C 0.729696370 0.674882780 0.280475230 C11 C 0.676273880 0.724028060 0.172263440 C12 C 0.678140390 0.776722950 0.289067130 C13 C 0.652960760 0.593870930 0.515585820 C14 C 0.689288260 0.765685150 0.440917710 C15 C 0.670989680 0.624762260 0.550975740 C16 C 0.709466990 0.693199600 0.288986300 C17 C 0.707428240 0.696932760 -0.022835310 C18 C 0.648723090 0.646803530 0.247662720 C19 C 0.666532070 0.677094140 0.283597370 C20 C 0.641833360 0.604885280 0.364006150 C21 C 0.615831650 0.530997470 0.439523300 C22 C 0.628021640 0.518930280 0.605569310 C23 C 0.770075870 0.640191930 -0.048995720 C24 C 0.757886100 0.652268720 -0.215039440 C25 C 0.667729750 0.976287780 0.463894180 C26 C 0.679921600 0.964219530 0.629932240 N1 N 0.687131130 0.908659410 0.647196770 N2 N 0.665574780 0.930002590 0.353574730 N3 N 0.645541860 0.551798100 0.627653120 N4 N 0.623986860 0.573133130 0.334016900 N5 N 0.759388370 0.648992100 0.103068960 N6 N 0.737831540 0.670333580 -0.190546970 O1 O 0.622582470 0.483174840 0.708902480 O2 O 0.600235020 0.505302640 0.404537460 O3 O 0.787746170 0.624150570 -0.052152240 O4 O 0.765401470 0.646295780 -0.356530720 O5 O 0.660584470 1.023038140 0.432828260 O6 O 0.682935610 1.000916910 0.737190560 H1 H 0.705521890 0.695069910 0.570645260 H2 H 0.701023450 0.800693680 0.678817180 H3 H 0.661528380 0.839799830 0.140833050 H4 H 0.738447210 0.666235220 0.397026550 H5 H 0.667621950 0.732594560 0.054397760 H6 H 0.679489760 0.615903530 0.668684700 H7 H 0.698950030 0.705341570 -0.140952880 H8 H 0.639995720 0.654996970 0.130691400 H9 H 0.767619740 0.640860940 0.211400400 H10 H 0.729991480 0.678122170 -0.301126120 H11 H 0.615787020 0.580610290 0.225092330 H12 H 0.653414410 0.543362730 0.737639510 H13 H 0.695137470 0.901355260 0.757235130 H14 H 0.657507130 0.938609690 0.244709480 #END data_TH5_01070 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 40.9457 _cell_length_b 7.5914 _cell_length_c 18.7283 _cell_angle_alpha 90.0 _cell_angle_beta 62.8672 _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 0.130501430 0.598957550 0.596718630 C2 C 0.214449000 0.444714550 0.662200800 C3 C 0.129836270 0.443307760 0.473561560 C4 C 0.127002130 0.285205950 0.438171930 C5 C 0.157248020 0.398315060 0.657949100 C6 C 0.122278100 0.125556320 0.479353920 C7 C 0.219172660 0.604365920 0.621021770 C8 C 0.120384400 0.123841000 0.555967310 C9 C 0.095567250 0.594904740 0.676706970 C10 C 0.192697110 0.660952710 0.598245140 C11 C 0.121758950 0.303491760 0.672935170 C12 C 0.123207950 0.280483800 0.590451650 C13 C 0.039312960 0.703618010 0.783538460 C14 C 0.127939770 0.440422410 0.549195880 C15 C 0.070040580 0.728632870 0.709075440 C16 C 0.161980590 0.558252860 0.616693910 C17 C 0.183244290 0.341477580 0.680649730 C18 C 0.060589240 0.409179030 0.791486600 C19 C 0.090835170 0.434969000 0.717965270 C20 C 0.034589990 0.543974280 0.824723410 C21 C -0.023618020 0.648552490 0.936764320 C22 C -0.018443510 0.823437690 0.891649310 C23 C 0.278351690 0.659685080 0.623492840 C24 C 0.273178720 0.484782930 0.668596960 C25 C 0.121101640 -0.041915090 0.366829980 C26 C 0.126279590 0.132973640 0.321714110 N1 N 0.128742520 0.280727280 0.362089910 N2 N 0.119592100 -0.028536320 0.441863930 N3 N 0.012767420 0.834077690 0.818840190 N4 N 0.003619120 0.524825910 0.898622960 N5 N 0.250629260 0.702821350 0.603919020 N6 N 0.241477370 0.393563370 0.683694450 O1 O -0.040229600 0.942618270 0.918310850 O2 O -0.049718190 0.622023410 1.001004430 O3 O 0.304846970 0.752248900 0.606544860 O4 O 0.295366320 0.431620290 0.689217700 O5 O 0.118562460 -0.180778910 0.338340120 O6 O 0.128058120 0.139814150 0.255633120 H1 H 0.134175200 0.723098400 0.564697750 H2 H 0.133487690 0.566180280 0.441172240 H3 H 0.116723960 -0.000459610 0.587334070 H4 H 0.196617910 0.784751060 0.566385230 H5 H 0.118087600 0.179353650 0.704956780 H6 H 0.073437730 0.852715930 0.677685400 H7 H 0.179850450 0.218106330 0.712549970 H8 H 0.056674570 0.286099140 0.823860370 H9 H 0.254418030 0.818421380 0.574213750 H10 H 0.238444940 0.278576370 0.713457420 H11 H -0.000165340 0.410260210 0.929070200 H12 H 0.015806660 0.950088150 0.789809760 H13 H 0.132153330 0.394984180 0.331609890 H14 H 0.116175860 -0.144854010 0.470864520 #END data_TH5_01071 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.9091 _cell_length_b 10.7925 _cell_length_c 22.739 _cell_angle_alpha 90.0 _cell_angle_beta 105.4479 _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 0.085947240 0.101321440 0.800039990 C2 C 0.034969440 0.141791520 0.964410080 C3 C 0.171036900 0.222415870 0.793224960 C4 C 0.225912670 0.243790030 0.817769910 C5 C 0.092658350 0.057264170 0.907308080 C6 C 0.254278830 0.178217520 0.869522770 C7 C 0.006602030 0.207360380 0.912657460 C8 C 0.227798620 0.091205350 0.896785810 C9 C 0.084507920 -0.038866130 0.790137930 C10 C 0.021479590 0.197591740 0.857937110 C11 C 0.138444450 -0.020034510 0.895820320 C12 C 0.173631560 0.070686470 0.872266300 C13 C 0.061495490 -0.230868000 0.735745410 C14 C 0.145214360 0.136375710 0.820419160 C15 C 0.058915560 -0.101262520 0.737292530 C16 C 0.064240570 0.122953800 0.855462230 C17 C 0.078244560 0.066380350 0.961498570 C18 C 0.115671640 -0.232477130 0.840852680 C19 C 0.112923670 -0.104558290 0.841984970 C20 C 0.089858250 -0.296441670 0.787499100 C21 C 0.067470610 -0.497417840 0.733853290 C22 C 0.036398810 -0.425584930 0.677160030 C23 C -0.054198070 0.297537120 0.969091500 C24 C -0.023119170 0.225716990 1.025786860 C25 C 0.338785060 0.285896340 0.869224900 C26 C 0.307710000 0.357735640 0.812534470 N1 N 0.253865140 0.329472700 0.792145800 N2 N 0.308814280 0.202451950 0.892398650 N3 N 0.036427000 -0.298275050 0.683662110 N4 N 0.091368290 -0.425301220 0.783917720 N5 N -0.036171380 0.281270600 0.917626760 N6 N 0.018776970 0.154246600 1.017876930 O1 O 0.013650480 -0.477358570 0.630373650 O2 O 0.070616420 -0.609033950 0.734295030 O3 O -0.091694590 0.363385400 0.969794510 O4 O -0.034718700 0.231741770 1.073726240 O5 O 0.386061490 0.301750150 0.891707710 O6 O 0.329095480 0.433450670 0.787790080 H1 H 0.063889270 0.152308470 0.759798950 H2 H 0.149450170 0.273667680 0.753149210 H3 H 0.250128520 0.040942380 0.936836300 H4 H -0.000744510 0.248741990 0.818138610 H5 H 0.160499570 -0.071018520 0.936063800 H6 H 0.036853570 -0.051384900 0.696978840 H7 H 0.099936860 0.016007520 1.001823640 H8 H 0.137520830 -0.284121860 0.880665530 H9 H -0.057039590 0.329174720 0.880631670 H10 H 0.038881990 0.107458450 1.055627730 H11 H 0.111699480 -0.473926370 0.820928970 H12 H 0.015789220 -0.252194740 0.645929720 H13 H 0.233914090 0.377550700 0.754761130 H14 H 0.329833310 0.155816440 0.929754380 #END data_TH5_01072 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.8744 _cell_length_b 12.0699 _cell_length_c 42.9042 _cell_angle_alpha 90.0 _cell_angle_beta 146.1858 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.259417120 0.474522700 0.634113830 C2 C 0.234483430 0.625992710 0.708984370 C3 C 0.244704750 0.260303090 0.621674960 C4 C 0.198592760 0.167513850 0.597880270 C5 C 0.184248400 0.542405730 0.631511640 C6 C 0.125298050 0.180814790 0.564269690 C7 C 0.307777540 0.612696000 0.742594480 C8 C 0.098039630 0.286918230 0.554420120 C9 C 0.209889310 0.546699590 0.582618810 C10 C 0.319167880 0.563884050 0.720369290 C11 C 0.123769650 0.499139980 0.571910650 C12 C 0.143928150 0.378047970 0.578069230 C13 C 0.178365350 0.660390620 0.518995540 C14 C 0.217354790 0.364723150 0.611739640 C15 C 0.230912130 0.596409700 0.567883610 C16 C 0.257675030 0.529082390 0.665182780 C17 C 0.172499580 0.590494360 0.653112120 C18 C 0.084250120 0.623036340 0.500630820 C19 C 0.136462670 0.560028400 0.548948260 C20 C 0.105072420 0.673698450 0.485386890 C21 C 0.069145890 0.791498930 0.418230100 C22 C 0.149435980 0.776924050 0.455048020 C23 C 0.362988540 0.698256460 0.824021720 C24 C 0.282696990 0.712813450 0.787204190 C25 C 0.102536440 -0.021844890 0.548424640 C26 C 0.182830180 -0.036416150 0.585247440 N1 N 0.223380710 0.060447840 0.606563870 N2 N 0.081399460 0.086212660 0.541456460 N3 N 0.196625310 0.712274660 0.502230940 N4 N 0.054646680 0.738057290 0.437127100 N5 N 0.367770560 0.649206810 0.797937290 N6 N 0.225789950 0.674973320 0.732828770 O1 O 0.169491470 0.819237120 0.443317620 O2 O 0.022307440 0.845937880 0.375821440 O3 O 0.417787250 0.727796150 0.872316410 O4 O 0.270603020 0.754468260 0.804826970 O5 O 0.061142010 -0.099720790 0.527218170 O6 O 0.208334200 -0.126432890 0.594724150 H1 H 0.316409600 0.464182810 0.660249250 H2 H 0.301355660 0.249099340 0.647627970 H3 H 0.041216210 0.296305580 0.528339200 H4 H 0.376137100 0.553972560 0.746744670 H5 H 0.066779390 0.509484380 0.545778570 H6 H 0.287504140 0.586631350 0.593607680 H7 H 0.115992670 0.601177430 0.627450290 H8 H 0.027368860 0.633862650 0.474321810 H9 H 0.421030660 0.640162510 0.822720040 H10 H 0.173193400 0.685124810 0.709070160 H11 H 0.001509710 0.748416520 0.412434090 H12 H 0.249345800 0.703424930 0.526081670 H13 H 0.276189170 0.049534070 0.630750430 H14 H 0.028347990 0.094508560 0.517095090 #END data_TH5_01073 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 26.0464 _cell_length_b 26.0464 _cell_length_c 15.3917 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.185232350 0.301858510 0.539486490 C2 C -0.322780780 0.352962370 0.410726130 C3 C -0.191997870 0.220650020 0.637355830 C4 C -0.203688150 0.168260200 0.643411510 C5 C -0.250350730 0.296329640 0.425419720 C6 C -0.219608690 0.141155650 0.569484500 C7 C -0.306859800 0.380068110 0.484650500 C8 C -0.223857100 0.166412870 0.489425370 C9 C -0.145271070 0.302297750 0.466756040 C10 C -0.262362550 0.365091060 0.529097130 C11 C -0.214697220 0.251696180 0.402668150 C12 C -0.212245830 0.218126320 0.484027250 C13 C -0.065477930 0.322687660 0.396039400 C14 C -0.196295510 0.245279620 0.558087540 C15 C -0.097751290 0.325959120 0.468666100 C16 C -0.234401550 0.323483520 0.499478980 C17 C -0.294221370 0.310850780 0.381166510 C18 C -0.129610180 0.271727370 0.320732400 C19 C -0.161220920 0.275145830 0.392693780 C20 C -0.081399470 0.295586390 0.322110140 C21 C 0.000105540 0.315330050 0.245761960 C22 C 0.017546130 0.345019900 0.326747150 C23 C -0.380768250 0.439720010 0.472953110 C24 C -0.398211950 0.410023430 0.391975380 C25 C -0.227988840 0.060500750 0.653980440 C26 C -0.210552430 0.090193790 0.734966050 N1 N -0.200005990 0.141596940 0.721710720 N2 N -0.230847110 0.089091740 0.578504860 N3 N -0.017214820 0.345823680 0.394560150 N4 N -0.048058170 0.293326020 0.251346770 N5 N -0.336438900 0.421710930 0.511742620 N6 N -0.367277490 0.369206440 0.368536930 O1 O 0.058779210 0.366075880 0.330411290 O2 O 0.026812290 0.311643500 0.181962920 O3 O -0.404329800 0.476191200 0.500392160 O4 O -0.436309640 0.421749560 0.351955990 O5 O -0.238412850 0.015365560 0.656595970 O6 O -0.206454590 0.069798200 0.805055620 H1 H -0.172853540 0.322935430 0.596969100 H2 H -0.179706080 0.241277030 0.694975550 H3 H -0.236216280 0.145076550 0.432591930 H4 H -0.250372670 0.386333680 0.586256690 H5 H -0.227079040 0.230622030 0.345184480 H6 H -0.085058860 0.347032500 0.525570270 H7 H -0.306878640 0.290130210 0.323870310 H8 H -0.141568240 0.250842610 0.263177330 H9 H -0.325419830 0.441660970 0.565026120 H10 H -0.379254420 0.350005630 0.315057490 H11 H -0.059025540 0.273888490 0.197493140 H12 H -0.005190020 0.365532980 0.447476260 H13 H -0.188565730 0.160661410 0.775664440 H14 H -0.242394540 0.069008190 0.525687210 #END data_TH5_01074 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.121 _cell_length_b 15.7776 _cell_length_c 24.6028 _cell_angle_alpha 90.0 _cell_angle_beta 87.5187 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.957654020 0.783992870 0.060835870 C2 C 0.847306090 0.516891270 0.078425290 C3 C 0.874095360 0.855138020 -0.030454410 C4 C 0.735237590 0.874830830 -0.067080840 C5 C 0.749049230 0.662725220 0.077330300 C6 C 0.548723000 0.849667730 -0.055961070 C7 C 1.033820330 0.542053510 0.067307570 C8 C 0.500872450 0.804783350 -0.008204230 C9 C 0.873909210 0.821188860 0.113894010 C10 C 1.077718930 0.628194000 0.061183890 C11 C 0.612468950 0.737421960 0.081415630 C12 C 0.638798580 0.785607240 0.027722130 C13 C 0.865935980 0.902941030 0.196488860 C14 C 0.825649610 0.810817350 0.016582780 C15 C 0.963223120 0.874302680 0.149280000 C16 C 0.935899800 0.687933030 0.066191160 C17 C 0.704487470 0.577841970 0.083432670 C18 C 0.590010390 0.823944040 0.171534720 C19 C 0.687059320 0.795977980 0.125035220 C20 C 0.679426580 0.877773680 0.207610900 C21 C 0.662471970 0.960870770 0.293263790 C22 C 0.866787280 0.988438050 0.281081040 C23 C 1.143837480 0.392908840 0.067927970 C24 C 0.939513150 0.365343590 0.080102190 C25 C 0.446809920 0.914451550 -0.141687370 C26 C 0.651132510 0.942010820 -0.153870700 N1 N 0.776497730 0.919352840 -0.115073620 N2 N 0.415194320 0.870607430 -0.093533930 N3 N 0.949339150 0.956542430 0.233499880 N4 N 0.588044450 0.907786710 0.255045920 N5 N 1.171364060 0.479271000 0.062662790 N6 N 0.810064020 0.430528820 0.084204050 O1 O 0.948572570 1.034727000 0.311156360 O2 O 0.574030360 0.984205130 0.333483500 O3 O 1.270706170 0.342312670 0.063338650 O4 O 0.896150120 0.291781720 0.085648870 O5 O 0.323299790 0.930196250 -0.172236390 O6 O 0.697854770 0.980708610 -0.194572800 H1 H 1.102684120 0.803557160 0.052190250 H2 H 1.018060800 0.874914030 -0.039446550 H3 H 0.356075390 0.785598020 0.000017540 H4 H 1.222553030 0.647000210 0.052580740 H5 H 0.467443450 0.717851200 0.090061730 H6 H 1.107566120 0.894161440 0.141050510 H7 H 0.560557560 0.557691520 0.092046590 H8 H 0.445596500 0.804837000 0.180524920 H9 H 1.306703020 0.496476760 0.054644060 H10 H 0.676022900 0.411393830 0.092238150 H11 H 0.453304880 0.890157970 0.263623680 H12 H 1.083976740 0.975253410 0.226017670 H13 H 0.910592680 0.937937070 -0.123662210 H14 H 0.279908800 0.852858680 -0.086060210 #END data_TH5_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,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 14.8325 _cell_length_b 12.1668 _cell_length_c 17.7618 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.047874360 0.580484880 0.202241630 C2 C 0.005930030 0.725901880 -0.015936800 C3 C 0.138097620 0.397193970 0.207928180 C4 C 0.218999170 0.341861100 0.193000780 C5 C 0.097635700 0.684840450 0.092158810 C6 C 0.291495270 0.398170660 0.160198480 C7 C -0.066566840 0.669596480 0.016865750 C8 C 0.283164660 0.509870760 0.142287220 C9 C 0.080479550 0.677288190 0.249867660 C10 C -0.056645970 0.620680160 0.087804300 C11 C 0.182043390 0.684698660 0.141533140 C12 C 0.203077000 0.563849930 0.157207110 C13 C 0.083664000 0.801896470 0.354977690 C14 C 0.130450500 0.507439090 0.190070090 C15 C 0.045807320 0.710904350 0.318380680 C16 C 0.025008580 0.628430910 0.125020010 C17 C 0.088426230 0.733354590 0.022163990 C18 C 0.190867010 0.823589560 0.252739650 C19 C 0.153104690 0.733702610 0.217005050 C20 C 0.156155650 0.858211080 0.322173560 C21 C 0.162837640 0.989280210 0.428985840 C22 C 0.083424020 0.927592380 0.464920050 C23 C -0.164495020 0.709307790 -0.093015060 C24 C -0.085073900 0.770980360 -0.128952590 C25 C 0.386152820 0.230123390 0.161663350 C26 C 0.306733510 0.168436380 0.197591490 N1 N 0.230264860 0.230792860 0.209876760 N2 N 0.370699250 0.339870930 0.146333080 N3 N 0.051290980 0.839190380 0.424102970 N4 N 0.191716080 0.948282740 0.360554850 N5 N -0.147389280 0.664232700 -0.023045900 N6 N -0.006955870 0.773312020 -0.086585900 O1 O 0.051672090 0.954910790 0.524638720 O2 O 0.197255960 1.067978790 0.458773640 O3 O -0.236589240 0.701136000 -0.124058300 O4 O -0.090996570 0.814177920 -0.189940200 O5 O 0.456884330 0.185313840 0.147928470 O6 O 0.311294630 0.072230290 0.213782610 H1 H -0.008498130 0.536702060 0.227746830 H2 H 0.082386260 0.352842980 0.233336470 H3 H 0.339691360 0.552696540 0.116907000 H4 H -0.113188020 0.577279580 0.112697860 H5 H 0.238411580 0.728484050 0.116023380 H6 H -0.010294910 0.667884060 0.344258730 H7 H 0.144123430 0.777135140 -0.003725780 H8 H 0.246997010 0.867757560 0.227828930 H9 H -0.200349540 0.623848830 -0.000071910 H10 H 0.044791830 0.814240980 -0.110989670 H11 H 0.244088320 0.989771940 0.337564650 H12 H -0.001041420 0.799354290 0.448486020 H13 H 0.178495020 0.189028000 0.233573360 H14 H 0.423636990 0.379433710 0.122662720 #END data_TH5_01076 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 36.6825 _cell_length_b 12.0295 _cell_length_c 13.6269 _cell_angle_alpha 90.0 _cell_angle_beta 67.2887 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.143251180 0.710482610 0.369005260 C2 C 0.195174440 0.897149190 0.551759440 C3 C 0.157973900 0.498273010 0.346593040 C4 C 0.155450490 0.394581390 0.395642390 C5 C 0.146636970 0.771459800 0.536467920 C6 C 0.137906710 0.385766910 0.506741030 C7 C 0.212717480 0.905967410 0.440662120 C8 C 0.122869120 0.480635070 0.568906430 C9 C 0.100142250 0.748449960 0.414767770 C10 C 0.197033040 0.847006020 0.377291680 C11 C 0.110782850 0.694170740 0.574617660 C12 C 0.125483340 0.582651160 0.519847470 C13 C 0.039205370 0.819718750 0.412487840 C14 C 0.143058130 0.591481190 0.408547870 C15 C 0.078704910 0.788187570 0.358081560 C16 C 0.164212240 0.780291650 0.425169660 C17 C 0.161927330 0.829362040 0.599607750 C18 C 0.043600140 0.770561890 0.580393190 C19 C 0.082566910 0.739623680 0.526067820 C20 C 0.021662190 0.810911990 0.523586570 C21 C -0.041971600 0.883948660 0.526435030 C22 C -0.022753350 0.893599840 0.404731450 C23 C 0.263564970 1.035958400 0.451225510 C24 C 0.244349220 1.026290300 0.572929690 C25 C 0.149870190 0.182399580 0.498639350 C26 C 0.169091580 0.192057150 0.376935420 N1 N 0.170018770 0.298049470 0.336936280 N2 N 0.136034780 0.280974240 0.552149280 N3 N 0.016278970 0.860286350 0.359212850 N4 N -0.017704320 0.843230260 0.574428330 N5 N 0.245745490 0.974356210 0.396475260 N6 N 0.211760270 0.957282000 0.611685660 O1 O -0.040677600 0.927956730 0.353022710 O2 O -0.075908550 0.910246280 0.576116510 O3 O 0.292216370 1.093497670 0.407079850 O4 O 0.256994250 1.075763710 0.630178630 O5 O 0.147158880 0.094582160 0.543804240 O6 O 0.182398000 0.112287610 0.320704750 H1 H 0.156893030 0.717339400 0.282618370 H2 H 0.171610630 0.504189550 0.260530930 H3 H 0.109346290 0.472904850 0.654848680 H4 H 0.210837720 0.854408380 0.291360570 H5 H 0.097142980 0.687320250 0.661005290 H6 H 0.092004820 0.795333130 0.272067900 H7 H 0.148569580 0.823118970 0.685680820 H8 H 0.029739590 0.764074150 0.666385080 H9 H 0.258733930 0.981559730 0.316349840 H10 H 0.199413330 0.951742120 0.692014720 H11 H -0.030777310 0.837338030 0.654640290 H12 H 0.028544640 0.867126290 0.278969660 H13 H 0.182775350 0.303112270 0.256623240 H14 H 0.123449480 0.273303080 0.632290920 #END data_TH5_01077 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 41.8933 _cell_length_b 19.7206 _cell_length_c 15.3289 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.724484690 0.386341560 0.647077350 C2 C 0.818880420 0.471978890 0.633343420 C3 C 0.685660780 0.435531270 0.763555660 C4 C 0.669388780 0.492281760 0.795928950 C5 C 0.762414360 0.474773070 0.605114950 C6 C 0.672807800 0.555403360 0.754925170 C7 C 0.815461920 0.408856780 0.674344190 C8 C 0.692503100 0.561840860 0.681507060 C9 C 0.713765990 0.385529060 0.551761070 C10 C 0.785277050 0.378642400 0.680654120 C11 C 0.730812770 0.503161700 0.571190830 C12 C 0.708477070 0.505570730 0.649987830 C13 C 0.692985320 0.338422960 0.418617870 C14 C 0.705051350 0.442334750 0.691064700 C15 C 0.701753440 0.330611750 0.506258970 C16 C 0.758989480 0.411537630 0.646191670 C17 C 0.792117940 0.504954850 0.598606110 C18 C 0.708598080 0.456916970 0.424205510 C19 C 0.717192230 0.448764080 0.510681670 C20 C 0.696406310 0.401542810 0.377611870 C21 C 0.675142990 0.355943770 0.238456790 C22 C 0.671396520 0.286798070 0.283376220 C23 C 0.873507430 0.403015270 0.705343440 C24 C 0.877251900 0.472166950 0.660435190 C25 C 0.636215160 0.609846060 0.861113920 C26 C 0.632471790 0.540699830 0.906036120 N1 N 0.649554880 0.488213640 0.868780260 N2 N 0.656178300 0.610489050 0.789351750 N3 N 0.680756290 0.284733880 0.369779990 N4 N 0.687384470 0.407006010 0.290344370 N5 N 0.842731270 0.377880800 0.707969800 N6 N 0.849353810 0.500153780 0.628539100 O1 O 0.660989690 0.237921710 0.245434160 O2 O 0.667852110 0.364676220 0.163096920 O3 O 0.895983310 0.373037360 0.736032810 O4 O 0.902846650 0.499805070 0.653719780 O5 O 0.622604670 0.659890470 0.887070490 O6 O 0.615745150 0.533137350 0.969424430 H1 H 0.721826960 0.337259520 0.678959990 H2 H 0.682849130 0.386897680 0.795778050 H3 H 0.694985950 0.610933810 0.650250260 H4 H 0.782890750 0.329767230 0.712525910 H5 H 0.733473050 0.552243380 0.539308850 H6 H 0.699009530 0.281532870 0.537389360 H7 H 0.795024740 0.553804480 0.566993280 H8 H 0.711151120 0.505561400 0.391849380 H9 H 0.840636500 0.332278480 0.737760960 H10 H 0.852195590 0.545719460 0.599119780 H11 H 0.689715630 0.452275180 0.259851320 H12 H 0.678150400 0.238839060 0.398507760 H13 H 0.646853320 0.442964510 0.899093670 H14 H 0.658411500 0.656402680 0.760439660 #END data_TH5_01078 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 18.2266 _cell_length_b 11.2075 _cell_length_c 14.6459 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.072716030 0.348727110 0.139382140 C2 C 0.050300230 0.264730270 0.424860730 C3 C -0.027817160 0.268835080 0.028972010 C4 C -0.102165010 0.266628160 0.004687080 C5 C 0.018292480 0.376633870 0.290493170 C6 C -0.153433080 0.332110120 0.055475180 C7 C 0.101569830 0.199251260 0.374074620 C8 C -0.130407280 0.399864270 0.130602770 C9 C 0.088775040 0.482592430 0.139982290 C10 C 0.111115040 0.222869400 0.280877540 C11 C -0.022166270 0.469915170 0.233377700 C12 C -0.056924340 0.401538450 0.154100660 C13 C 0.153348430 0.663854520 0.104242620 C14 C -0.005563400 0.335940060 0.103219620 C15 C 0.146423940 0.539710240 0.096865430 C16 C 0.069653430 0.311034680 0.239614560 C17 C 0.008521050 0.353900600 0.382505850 C18 C 0.043840750 0.670741150 0.198501480 C19 C 0.037415980 0.548193040 0.190865000 C20 C 0.102083870 0.729336080 0.155035590 C21 C 0.166239470 0.919240280 0.120564840 C22 C 0.222399090 0.847507500 0.064926050 C23 C 0.136974200 0.080856110 0.510206450 C24 C 0.080804760 0.152579260 0.565839620 C25 C -0.255410460 0.263700610 -0.043696570 C26 C -0.199248970 0.191960050 -0.099328500 N1 N -0.127509030 0.200467850 -0.069504280 N2 N -0.226822660 0.327313200 0.028879700 N3 N 0.210407300 0.725813950 0.062146360 N4 N 0.111101570 0.852660890 0.160543020 N5 N 0.141933590 0.111386450 0.418999870 N6 N 0.042622330 0.238234980 0.517381150 O1 O 0.273295960 0.894751870 0.026518120 O2 O 0.170341870 1.026247500 0.128496530 O3 O 0.173987240 0.003392770 0.544245690 O4 O 0.071014970 0.134860650 0.646225500 O5 O -0.319906060 0.264020740 -0.062456620 O6 O -0.216955400 0.132500660 -0.164431960 H1 H 0.112581780 0.297809910 0.099892810 H2 H 0.011425640 0.217828930 -0.010798830 H3 H -0.170539290 0.450232590 0.169465000 H4 H 0.150948960 0.171663110 0.242181930 H5 H -0.062030180 0.520828010 0.272873190 H6 H 0.186405880 0.489854460 0.057381340 H7 H -0.031017760 0.404076990 0.422440520 H8 H 0.004454360 0.722264840 0.237657340 H9 H 0.179171110 0.063365340 0.383215670 H10 H 0.005808310 0.284777790 0.554943590 H11 H 0.074508040 0.901149360 0.196981410 H12 H 0.247858560 0.679727380 0.025235600 H13 H -0.091128420 0.152707000 -0.106824910 H14 H -0.264486030 0.374135970 0.064903150 #END data_TH5_01079 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 17.6135 _cell_length_b 17.6135 _cell_length_c 17.6135 _cell_angle_alpha 96.1049 _cell_angle_beta 96.1049 _cell_angle_gamma 96.1049 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.109692560 0.653462210 0.324065590 C2 C 0.298232510 0.644146210 0.187885150 C3 C 0.000873360 0.734108850 0.280663740 C4 C -0.056490130 0.745798800 0.223055880 C5 C 0.168180170 0.606455930 0.210998980 C6 C -0.068849320 0.697380900 0.153297910 C7 C 0.310593130 0.692561740 0.257643600 C8 C -0.023856450 0.637224100 0.141074020 C9 C 0.087757130 0.569170310 0.334366330 C10 C 0.251208390 0.697814960 0.304246340 C11 C 0.086820310 0.563854400 0.194963200 C12 C 0.032638090 0.626096110 0.198236280 C13 C 0.059251460 0.460233240 0.402485630 C14 C 0.045018520 0.674600580 0.268120950 C15 C 0.079803880 0.539375790 0.403019910 C16 C 0.180562360 0.654960350 0.280882680 C17 C 0.226474340 0.600929760 0.164654030 C18 C 0.055080980 0.442488330 0.263434250 C19 C 0.075378290 0.520663980 0.264482610 C20 C 0.046897490 0.411814270 0.332728850 C21 C 0.016927970 0.297261330 0.399678030 C22 C 0.030463940 0.350301880 0.476093850 C23 C 0.445233070 0.733665320 0.237091270 C24 C 0.431690200 0.680632670 0.160669120 C25 C -0.174045150 0.768518990 0.103572250 C26 C -0.160501930 0.821562720 0.179987170 N1 N -0.102585560 0.804914710 0.232730960 N2 N -0.126526360 0.711123880 0.097599750 N3 N 0.050471910 0.427247990 0.470030970 N4 N 0.026543300 0.333452820 0.334901660 N5 N 0.382871270 0.734495640 0.278479980 N6 N 0.358929350 0.640703260 0.143351960 O1 O 0.023973990 0.326048180 0.536944930 O2 O -0.000852130 0.228821570 0.396865260 O3 O 0.506228330 0.771767420 0.259069290 O4 O 0.481399250 0.674558940 0.118973310 O5 O -0.222865440 0.776764250 0.052574140 O6 O -0.198033550 0.874005570 0.192650170 H1 H 0.119304740 0.691110250 0.378307610 H2 H 0.009971840 0.771915770 0.334457580 H3 H -0.033890370 0.600072800 0.086866020 H4 H 0.261375240 0.735469540 0.358139220 H5 H 0.077214130 0.526207600 0.140720420 H6 H 0.089236070 0.576356110 0.457333250 H7 H 0.217506260 0.563621500 0.110547890 H8 H 0.045387680 0.404505390 0.209748680 H9 H 0.392658840 0.769704700 0.328703420 H10 H 0.350862220 0.605991390 0.092822440 H11 H 0.017429480 0.297766450 0.284979580 H12 H 0.059209960 0.461490440 0.520857100 H13 H -0.094325540 0.840358250 0.282802500 H14 H -0.136122980 0.676634290 0.046925690 #END data_TH5_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 8.5789 _cell_length_b 18.2529 _cell_length_c 20.1523 _cell_angle_alpha 90.0 _cell_angle_beta 87.1205 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.745920270 0.717418640 0.562918880 C2 C 0.544199390 0.930342650 0.600253280 C3 C 0.914470780 0.661790780 0.654217840 C4 C 0.922165960 0.638080750 0.720104970 C5 C 0.552273840 0.799772790 0.615868360 C6 C 0.789740880 0.642231830 0.763614630 C7 C 0.676619800 0.926192020 0.556742100 C8 C 0.649483940 0.670099310 0.741283300 C9 C 0.608619870 0.672702080 0.539291490 C10 C 0.747036610 0.858275120 0.542818110 C11 C 0.500838370 0.725102080 0.643442700 C12 C 0.642914060 0.693382630 0.676177450 C13 C 0.469956930 0.593317520 0.467409340 C14 C 0.775577700 0.689222650 0.632588770 C15 C 0.606097760 0.631269450 0.481898680 C16 C 0.684935890 0.795614680 0.572279820 C17 C 0.482049110 0.866580890 0.629886820 C18 C 0.341105590 0.639581610 0.568958000 C19 C 0.475952740 0.676862580 0.582878400 C20 C 0.337528290 0.597472320 0.510916090 C21 C 0.188407880 0.515833330 0.438862850 C22 C 0.333476010 0.511284060 0.391201880 C23 C 0.674473760 1.060585340 0.538598320 C24 C 0.529418870 1.065133180 0.586268540 C25 C 0.934656430 0.589730680 0.855866210 C26 C 1.079726380 0.585188840 0.808204360 N1 N 1.059227540 0.609994180 0.744443690 N2 N 0.802703720 0.618036430 0.828728380 N3 N 0.461177580 0.550782260 0.410252450 N4 N 0.204641450 0.558833120 0.494530460 N5 N 0.734478570 0.991006040 0.528391210 N6 N 0.477954690 0.999045670 0.612673450 O1 O 0.334936780 0.475599110 0.340737280 O2 O 0.069021030 0.483928140 0.428111010 O3 O 0.731390720 1.114264150 0.512100000 O4 O 0.465498140 1.122601720 0.599492010 O5 O 0.936684230 0.569881810 0.912960280 O6 O 1.202621780 0.561562960 0.825591440 H1 H 0.848888810 0.714192460 0.529086050 H2 H 1.017655630 0.658339800 0.620938820 H3 H 0.547649860 0.673078400 0.775367820 H4 H 0.849510440 0.855663990 0.509065580 H5 H 0.397868740 0.728334030 0.677274430 H6 H 0.707974350 0.627687710 0.447888530 H7 H 0.379498700 0.870395370 0.663495280 H8 H 0.237952790 0.642433450 0.602305520 H9 H 0.830045720 0.988872240 0.496864780 H10 H 0.382277870 1.002906490 0.643993130 H11 H 0.108094160 0.561304240 0.525473000 H12 H 0.555886760 0.547260270 0.378355600 H13 H 1.155834650 0.606667940 0.713606660 H14 H 0.708050580 0.620697080 0.860729200 #END data_TH5_01081 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 18.2948 _cell_length_b 18.2948 _cell_length_c 18.2948 _cell_angle_alpha 109.9585 _cell_angle_beta 109.9585 _cell_angle_gamma 109.9585 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.986151940 0.198499360 0.651122200 C2 C 1.002486910 0.182410650 0.417385080 C3 C 1.123724630 0.220913740 0.782533930 C4 C 1.216838630 0.274944250 0.848058260 C5 C 1.040836730 0.265796010 0.571956980 C6 C 1.270888580 0.356322840 0.855983490 C7 C 0.948434710 0.101032760 0.409458020 C8 C 1.231881680 0.383754480 0.798390980 C9 C 0.954813020 0.266359570 0.673476710 C10 C 0.940693870 0.102307780 0.483427710 C11 C 1.086182580 0.349107590 0.665788290 C12 C 1.139927330 0.330019030 0.733905650 C13 C 0.862118510 0.323344150 0.705906180 C14 C 1.085779350 0.248494260 0.725967350 C15 C 0.881832020 0.253916960 0.685592760 C16 C 0.986688650 0.184270910 0.564016530 C17 C 1.048855680 0.265152550 0.499289650 C18 C 0.989980050 0.416753760 0.701441660 C19 C 1.008958400 0.347884320 0.681413070 C20 C 0.916163870 0.404720120 0.713825230 C21 C 0.823153800 0.467270330 0.747633390 C22 C 0.763947450 0.378125130 0.738955160 C23 C 0.906358270 0.011273790 0.249749940 C24 C 0.965577860 0.100420370 0.258436440 C25 C 1.408516540 0.387381590 0.982184790 C26 C 1.349308130 0.298230710 0.973498010 N1 N 1.258495680 0.250293200 0.906755310 N2 N 1.363198440 0.407933690 0.922106870 N3 N 0.789378080 0.314310050 0.718771990 N4 N 0.894070160 0.471946230 0.734108910 N5 N 0.903526000 0.020306770 0.326719080 N6 N 1.008225760 0.177947210 0.342072110 O1 O 0.699811410 0.365214710 0.749140430 O2 O 0.808352900 0.528633340 0.765064410 O3 O 0.865371970 -0.061318840 0.180338690 O4 O 0.973938090 0.102097180 0.196266140 O5 O 1.488949170 0.435726910 1.037740210 O6 O 1.380413810 0.272296420 1.021809930 H1 H 0.944122690 0.135220740 0.644957330 H2 H 1.082486730 0.158041010 0.776962840 H3 H 1.274326070 0.446870690 0.805087240 H4 H 0.898677400 0.038927900 0.476580150 H5 H 1.128209550 0.412382560 0.671946030 H6 H 0.839567960 0.191184950 0.679611770 H7 H 1.090518410 0.327764740 0.504712370 H8 H 1.031389470 0.480009120 0.707719710 H9 H 0.864236190 -0.039009960 0.319970630 H10 H 1.047007950 0.236162060 0.346775660 H11 H 0.932486000 0.531089640 0.740046870 H12 H 0.749731310 0.255920220 0.713261460 H13 H 1.220335670 0.191695120 0.901832220 H14 H 1.403099580 0.466873060 0.928637920 #END data_TH5_01082 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.9324 _cell_length_b 18.5256 _cell_length_c 21.05 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.969769910 0.277244690 0.019250210 C2 C 0.811481350 0.400851040 -0.124064790 C3 C 0.904760350 0.289266270 0.135788830 C4 C 0.822951410 0.281231390 0.178859020 C5 C 0.824806370 0.299946100 -0.052615520 C6 C 0.726823130 0.255738770 0.157795550 C7 C 0.907610280 0.426342580 -0.103003570 C8 C 0.712402430 0.238256550 0.093639710 C9 C 0.975936120 0.201897710 -0.010108130 C10 C 0.962488500 0.388235350 -0.056423440 C11 C 0.791863650 0.230065660 -0.019733040 C12 C 0.793557070 0.246350700 0.051450920 C13 C 1.056092500 0.091647760 -0.045020750 C14 C 0.889859710 0.271888010 0.072552730 C15 C 1.063743630 0.159987480 -0.016882180 C16 C 0.921107940 0.325484530 -0.031514990 C17 C 0.770126660 0.337223690 -0.098570000 C18 C 0.871391710 0.108978460 -0.059037340 C19 C 0.879634810 0.176359660 -0.031211990 C20 C 0.959966320 0.066156810 -0.066088330 C21 C 1.038087530 -0.048681060 -0.103054170 C22 C 1.143390270 -0.020755720 -0.079977590 C23 C 0.898384770 0.531538400 -0.175676990 C24 C 0.793073380 0.503616660 -0.198744880 C25 C 0.653347570 0.264197410 0.266384510 C26 C 0.758650140 0.292129090 0.289457700 N1 N 0.833827150 0.297972700 0.243087890 N2 N 0.647613040 0.248591350 0.202285290 N3 N 1.142160150 0.047237170 -0.052988730 N4 N 0.955949680 -0.002141410 -0.093802010 N5 N 0.945795440 0.489865510 -0.129674530 N6 N 0.759585290 0.440481690 -0.170476990 O1 O 1.221407560 -0.056038940 -0.085216380 O2 O 1.028373290 -0.107233980 -0.127507800 O3 O 0.936555610 0.586098950 -0.196496320 O4 O 0.743500570 0.534919370 -0.238776830 O5 O 0.581028620 0.256576490 0.302022530 O6 O 0.774059600 0.307786150 0.344317630 H1 H 1.044517030 0.297067800 0.035626980 H2 H 0.978867180 0.309041140 0.152583950 H3 H 0.637680490 0.218567130 0.077824050 H4 H 1.036839730 0.408434840 -0.040447360 H5 H 0.717116310 0.210246770 -0.036113370 H6 H 1.138525340 0.179212880 -0.000734180 H7 H 0.695652270 0.317953560 -0.115205270 H8 H 0.797348980 0.088738810 -0.075507460 H9 H 1.015127090 0.508939610 -0.114940420 H10 H 0.690076890 0.422741470 -0.186157080 H11 H 0.887064820 -0.021281510 -0.109244160 H12 H 1.212109200 0.064916770 -0.038010730 H13 H 0.902796750 0.316454260 0.259001440 H14 H 0.577751360 0.230246960 0.187779860 #END data_TH5_01083 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.9822 _cell_length_b 15.0358 _cell_length_c 21.9986 _cell_angle_alpha 90.0 _cell_angle_beta 134.7304 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.295343200 0.706273950 0.830727120 C2 C 0.498416330 0.598157640 1.070470130 C3 C 0.204287200 0.790757030 0.830528700 C4 C 0.193563780 0.861770480 0.862289000 C5 C 0.423656460 0.719489800 0.972758240 C6 C 0.252829330 0.920809290 0.921743180 C7 C 0.439152780 0.539118250 1.011015870 C8 C 0.322880720 0.908894780 0.949501120 C9 C 0.323603920 0.754173030 0.796421260 C10 C 0.371764460 0.570719610 0.931960620 C11 C 0.405027700 0.815537140 0.940760670 C12 C 0.332979960 0.838629180 0.917830910 C13 C 0.328972870 0.793229170 0.694763520 C14 C 0.273606790 0.779484740 0.858267930 C15 C 0.296628360 0.744014070 0.716292380 C16 C 0.364284990 0.660344210 0.913197180 C17 C 0.490357000 0.688862410 1.050933460 C18 C 0.415225540 0.862144960 0.835263800 C19 C 0.382978620 0.813316350 0.855983800 C20 C 0.388241690 0.852263240 0.754219040 C21 C 0.396543780 0.895291440 0.652213230 C22 C 0.331619150 0.830619740 0.587083360 C23 C 0.513446700 0.411284390 1.108945660 C24 C 0.578366000 0.475961870 1.174079620 C25 C 0.173103040 1.008374930 0.928689950 C26 C 0.108181740 0.943695890 0.863565290 N1 N 0.124845690 0.876143670 0.836466180 N2 N 0.239651110 0.990509080 0.951638070 N3 N 0.303918510 0.785508140 0.614902820 N4 N 0.418733130 0.899863500 0.730078500 N5 N 0.449633860 0.449447960 1.033142880 N6 N 0.564437640 0.563813650 1.148310630 O1 O 0.306836940 0.820281680 0.516662410 O2 O 0.425841660 0.938843290 0.636047170 O3 O 0.518252050 0.332719870 1.123417170 O4 O 0.637253770 0.451283970 1.242819990 O5 O 0.166065580 1.070296930 0.957533950 O6 O 0.047058200 0.951726000 0.838158110 H1 H 0.249261370 0.660365270 0.784498030 H2 H 0.158040030 0.745434950 0.784521070 H3 H 0.368389900 0.954974870 0.995544530 H4 H 0.326231500 0.524458140 0.886387930 H5 H 0.451113090 0.861440300 0.986993870 H6 H 0.250772230 0.698494710 0.669798990 H7 H 0.536579810 0.734005990 1.097406890 H8 H 0.461131410 0.908022330 0.880821320 H9 H 0.407333770 0.406010360 0.990854100 H10 H 0.607727710 0.605646820 1.191892140 H11 H 0.461565950 0.942755840 0.772337550 H12 H 0.261157540 0.743131150 0.571296210 H13 H 0.081520740 0.834047090 0.793568680 H14 H 0.281917870 1.033686650 0.994600400 #END data_TH5_01084 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 11.6576 _cell_length_b 32.8626 _cell_length_c 15.4257 _cell_angle_alpha 90.0 _cell_angle_beta 99.3916 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.443616300 0.660118850 0.008609370 C2 C 0.211685290 0.599610660 -0.197115740 C3 C 0.350718810 0.703121850 0.120759970 C4 C 0.278182080 0.704052230 0.184770400 C5 C 0.308911150 0.605639190 -0.047662210 C6 C 0.223671730 0.668338250 0.206642930 C7 C 0.266197770 0.635323470 -0.218989590 C8 C 0.241638200 0.631656910 0.164526090 C9 C 0.529947780 0.626673050 0.043743510 C10 C 0.342530480 0.656256050 -0.154588380 C11 C 0.342732590 0.594022190 0.049088050 C12 C 0.313361340 0.631010630 0.101424410 C13 C 0.716909350 0.595397720 0.087905670 C14 C 0.367972080 0.666789030 0.079513620 C15 C 0.649893970 0.629027390 0.054701540 C16 C 0.363520130 0.641417120 -0.069574900 C17 C 0.233447860 0.584790930 -0.110817400 C18 C 0.540819180 0.557561120 0.098460180 C19 C 0.475339370 0.590893790 0.065652710 C20 C 0.662400020 0.559682750 0.109772510 C21 C 0.852561940 0.525775490 0.156326250 C22 C 0.912274460 0.564899190 0.132369050 C23 C 0.168550040 0.630775830 -0.374072390 C24 C 0.108824570 0.591655340 -0.350108350 C25 C 0.128539180 0.705079460 0.316144020 C26 C 0.188245950 0.744203420 0.292178340 N1 N 0.257832320 0.739855480 0.228318780 N2 N 0.152236490 0.670672970 0.270688050 N3 N 0.838062790 0.596159420 0.100227960 N4 N 0.732469580 0.526973630 0.142584110 N5 N 0.242005570 0.648958650 -0.305640230 N6 N 0.136415630 0.579776300 -0.263269600 O1 O 1.016744240 0.567898370 0.141178220 O2 O 0.907284830 0.496183110 0.185108810 O3 O 0.152046340 0.644487560 -0.447661840 O4 O 0.042551100 0.572777510 -0.403729860 O5 O 0.065433770 0.704658760 0.370892950 O6 O 0.174875030 0.776379200 0.326954120 H1 H 0.486002020 0.687888630 -0.008400330 H2 H 0.392505480 0.730939640 0.104314710 H3 H 0.199026040 0.604182540 0.181941340 H4 H 0.384278000 0.683874640 -0.172209040 H5 H 0.300343230 0.566251970 0.066090910 H6 H 0.692951140 0.656530880 0.037977370 H7 H 0.190804720 0.557116210 -0.094574200 H8 H 0.499483550 0.529769780 0.115589390 H9 H 0.280731480 0.674707060 -0.322425800 H10 H 0.096404240 0.553947430 -0.248460950 H11 H 0.694346470 0.500976200 0.158671610 H12 H 0.878665000 0.621742270 0.084723470 H13 H 0.296586980 0.765894100 0.213211930 H14 H 0.112274080 0.645130600 0.287178980 #END data_TH5_01085 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 38.1012 _cell_length_b 10.6187 _cell_length_c 45.3159 _cell_angle_alpha 90.0 _cell_angle_beta 156.643 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.308210060 1.266084250 0.709484300 C2 C 0.338980570 1.667934710 0.740581110 C3 C 0.186360280 1.160173180 0.647572860 C4 C 0.096354730 1.151631950 0.585309100 C5 C 0.263813690 1.483085360 0.664849990 C6 C 0.034407820 1.227887300 0.522958330 C7 C 0.400929130 1.591681180 0.802932240 C8 C 0.062401940 1.312766070 0.522807030 C9 C 0.306456200 1.244457060 0.674786150 C10 C 0.394062270 1.460270880 0.795983590 C11 C 0.193564550 1.407212790 0.594091230 C12 C 0.151360570 1.320595100 0.584493850 C13 C 0.348337510 1.152304580 0.660675560 C14 C 0.213419210 1.244200080 0.646956730 C15 C 0.358194900 1.160637680 0.698968710 C16 C 0.325872870 1.406693700 0.727313330 C17 C 0.270098720 1.612861470 0.671213680 C18 C 0.234245200 1.313235240 0.574208360 C19 C 0.244399650 1.320853430 0.612324140 C20 C 0.286395480 1.228565390 0.598328150 C21 C 0.326658830 1.137136750 0.580860310 C22 C 0.394515920 1.053599560 0.649160840 C23 C 0.481320960 1.778652470 0.883916470 C24 C 0.413453070 1.862186520 0.815610920 C25 C -0.089155570 1.136065850 0.456504110 C26 C -0.021294070 1.052538270 0.524809440 N1 N 0.065559800 1.068548910 0.583038360 N2 N -0.054439880 1.216266990 0.462256880 N3 N 0.398802830 1.069421150 0.682704440 N4 N 0.278814070 1.217153540 0.561929770 N5 N 0.468357850 1.650495200 0.870838160 N6 N 0.348360020 1.798208470 0.750057290 O1 O 0.440631020 0.979549970 0.671629340 O2 O 0.316230680 1.132666690 0.546419420 O3 O 0.541572460 1.822560900 0.944582460 O4 O 0.417155390 1.975688910 0.819367580 O5 O -0.167221670 1.131469240 0.401847460 O6 O -0.042821050 0.978360920 0.527063540 H1 H 0.356379940 1.206792690 0.757967700 H2 H 0.233774810 1.100714240 0.695554490 H3 H 0.013909570 1.371370740 0.474257760 H4 H 0.442361730 1.402094000 0.844598550 H5 H 0.145398430 1.466512620 0.545611340 H6 H 0.406337960 1.101178840 0.747167810 H7 H 0.222492030 1.672742700 0.623296300 H8 H 0.186489190 1.371846540 0.525880580 H9 H 0.513592500 1.596653280 0.916365590 H10 H 0.304119610 1.854496390 0.705531050 H11 H 0.234358590 1.271608300 0.516811220 H12 H 0.443815900 1.013746290 0.727637820 H13 H 0.109519610 1.012882290 0.627659950 H14 H -0.099949740 1.270721800 0.416823790 #END data_TH5_01086 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.4523 _cell_length_b 20.8618 _cell_length_c 16.6065 _cell_angle_alpha 90.0 _cell_angle_beta 47.3 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.210962570 0.949877040 0.873151210 C2 C 0.644766340 0.994870240 0.545061880 C3 C 0.035504660 0.858256650 0.896818530 C4 C 0.023185720 0.793464290 0.881232880 C5 C 0.487923370 0.929409760 0.707295710 C6 C 0.152963250 0.752268580 0.831552590 C7 C 0.514992740 1.036067180 0.594742210 C8 C 0.295196510 0.775822510 0.797403070 C9 C 0.263903660 0.945387050 0.936262840 C10 C 0.370889170 1.023698500 0.701434620 C11 C 0.451145550 0.873636010 0.781205930 C12 C 0.306336340 0.839835970 0.813095590 C13 C 0.260380200 0.967562700 1.080046020 C14 C 0.176323140 0.881105860 0.862867690 C15 C 0.197258470 0.976979970 1.032388850 C16 C 0.357913750 0.970680210 0.757065110 C17 C 0.630579420 0.941260470 0.602020410 C18 C 0.456957040 0.894552230 0.932972510 C19 C 0.393919790 0.904118700 0.886490980 C20 C 0.390164110 0.926370780 1.030362590 C21 C 0.392594550 0.947294920 1.176250350 C22 C 0.250425450 0.992420690 1.230674280 C23 C 0.670601380 1.105479020 0.429848080 C24 C 0.812760920 1.060345490 0.375420610 C25 C 0.001201600 0.660005830 0.848128050 C26 C -0.140960480 0.705135400 0.902542960 N1 N -0.115972000 0.767979730 0.913912930 N2 N 0.135424810 0.688178050 0.817673870 N3 N 0.197705220 0.998220710 1.176860500 N4 N 0.449120280 0.918427590 1.080613710 N5 N 0.534434610 1.088819530 0.535051610 N6 N 0.785827540 1.009018860 0.438817770 O1 O 0.189654890 1.020671940 1.314561720 O2 O 0.450247900 0.937942770 1.214806930 O3 O 0.678199430 1.152133450 0.383459690 O4 O 0.938789520 1.069393370 0.283682610 O5 O -0.004785370 0.603925580 0.833255580 O6 O -0.265382710 0.686655760 0.932995430 H1 H 0.110054010 0.981911030 0.911779650 H2 H -0.065663870 0.889742810 0.935364230 H3 H 0.394952890 0.743529300 0.759028100 H4 H 0.271151220 1.055889790 0.739143730 H5 H 0.552061510 0.841605220 0.742570580 H6 H 0.096774630 1.008969350 1.071511450 H7 H 0.731764600 0.909672510 0.562816070 H8 H 0.557408960 0.862768120 0.895173040 H9 H 0.441761120 1.119003850 0.569855700 H10 H 0.880577880 0.979700400 0.401867690 H11 H 0.542812620 0.888826320 1.045692010 H12 H 0.103967400 1.028117750 1.213687350 H13 H -0.210696220 0.797149880 0.949895450 H14 H 0.228126010 0.657848510 0.781916830 #END data_TH5_01087 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 12.5504 _cell_length_b 50.6358 _cell_length_c 21.5073 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.556353610 0.911108100 0.621933880 C2 C 0.235881700 0.937927140 0.588603120 C3 C 0.690581360 0.913830420 0.529907310 C4 C 0.743545050 0.929731580 0.486456050 C5 C 0.421854210 0.945598030 0.608738830 C6 C 0.725571550 0.957052010 0.485478390 C7 C 0.253853300 0.910606920 0.589582870 C8 C 0.654613280 0.968499700 0.527949580 C9 C 0.585639020 0.924594260 0.683182520 C10 C 0.356631200 0.900787410 0.600225020 C11 C 0.523088220 0.961670450 0.620124570 C12 C 0.602671100 0.952660480 0.570676300 C13 C 0.648663020 0.927846330 0.788529460 C14 C 0.620678770 0.925290730 0.571656530 C15 C 0.625873660 0.912544800 0.735897600 C16 C 0.439859050 0.918228450 0.609718870 C17 C 0.320667720 0.955457660 0.598265800 C18 C 0.589897820 0.967213120 0.733944650 C19 C 0.567629490 0.951964000 0.682204270 C20 C 0.630682880 0.955166370 0.787553820 C21 C 0.694815820 0.959797550 0.896093220 C22 C 0.714508660 0.929869480 0.897162750 C23 C 0.062992210 0.901421120 0.568886900 C24 C 0.043306430 0.931349790 0.567807900 C25 C 0.851353970 0.962907050 0.397597470 C26 C 0.871036680 0.932978250 0.398665280 N1 N 0.814783590 0.919187540 0.443350000 N2 N 0.779965480 0.972110830 0.441455110 N3 N 0.689318380 0.916694910 0.842847050 N4 N 0.654484180 0.969617810 0.840957740 N5 N 0.167183240 0.893896330 0.579746190 N6 N 0.132368020 0.946819110 0.577853760 O1 O 0.749543710 0.918776630 0.942446870 O2 O 0.713462300 0.973638610 0.940482240 O3 O -0.007972910 0.885699410 0.560779160 O4 O -0.044056550 0.940562550 0.558793600 O5 O 0.895423270 0.977252630 0.360873120 O6 O 0.931496100 0.922388670 0.362826410 H1 H 0.570326590 0.889864410 0.622694700 H2 H 0.705062940 0.892701980 0.530273290 H3 H 0.641264450 0.989668850 0.526799340 H4 H 0.369687000 0.879603250 0.600888550 H5 H 0.509106790 0.982913800 0.619363330 H6 H 0.640082470 0.891410920 0.737137870 H7 H 0.305897530 0.976571340 0.597417360 H8 H 0.576267760 0.988376640 0.733674550 H9 H 0.178929670 0.874116800 0.580323290 H10 H 0.118161150 0.966497510 0.577011150 H11 H 0.641922950 0.989368140 0.840950570 H12 H 0.702712650 0.896987300 0.844251380 H13 H 0.828564980 0.899487360 0.443485040 H14 H 0.767798810 0.991868930 0.440182270 #END data_TH5_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 23.5665 _cell_length_b 23.5665 _cell_length_c 26.5096 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.129491710 0.569632570 0.063201690 C2 C 0.155942140 0.729852030 -0.011194030 C3 C 0.219056990 0.511663770 0.088584260 C4 C 0.269569050 0.509438350 0.116398410 C5 C 0.153942760 0.670473820 0.062588570 C6 C 0.285877560 0.555757580 0.146240150 C7 C 0.139631840 0.683534070 -0.041035620 C8 C 0.251692030 0.604351170 0.148297710 C9 C 0.086067770 0.584017730 0.104082690 C10 C 0.130453800 0.630387880 -0.018782850 C11 C 0.159673970 0.655356910 0.118429790 C12 C 0.201907530 0.606192390 0.120725250 C13 C 0.000067480 0.575055100 0.152302360 C14 C 0.185569000 0.559788970 0.090830370 C15 C 0.035277770 0.556411370 0.113066120 C16 C 0.137604310 0.624071720 0.032692960 C17 C 0.163091000 0.723074750 0.040933000 C18 C 0.067907640 0.649100950 0.172776930 C19 C 0.102404500 0.630422080 0.133977410 C20 C 0.016373610 0.621376550 0.182141930 C21 C -0.071505890 0.614301970 0.233245220 C22 C -0.089369510 0.563560080 0.200556080 C23 C 0.140917100 0.742575490 -0.118484730 C24 C 0.158789750 0.793314510 -0.085794690 C25 C 0.373234910 0.506031600 0.173979740 C26 C 0.355371750 0.455292450 0.141286030 N1 N 0.304869400 0.461973140 0.115469430 N2 N 0.336461960 0.551699910 0.173276250 N3 N -0.051549420 0.548746330 0.162959530 N4 N -0.019962880 0.638479410 0.220762010 N5 N 0.133019570 0.692210890 -0.092727660 N6 N 0.164609880 0.781936080 -0.034920020 O1 O -0.133420630 0.538590850 0.207451630 O2 O -0.100669780 0.631599760 0.267379850 O3 O 0.134317320 0.746732960 -0.163492790 O4 O 0.167086960 0.839742220 -0.103568520 O5 O 0.416433880 0.505728900 0.198453600 O6 O 0.383691170 0.412719300 0.138517480 H1 H 0.116809930 0.533617030 0.039996740 H2 H 0.206818120 0.475575150 0.065602460 H3 H 0.264704110 0.639975400 0.171515240 H4 H 0.117838980 0.594805840 -0.042223680 H5 H 0.172355430 0.691375220 0.141631510 H6 H 0.022259030 0.520512000 0.090188850 H7 H 0.175723820 0.759204590 0.063694170 H8 H 0.080134120 0.684918000 0.196097350 H9 H 0.121252120 0.659156770 -0.114765060 H10 H 0.176403210 0.815776360 -0.013858130 H11 H -0.008756610 0.671868280 0.242631260 H12 H -0.063896700 0.515239070 0.141728340 H13 H 0.293653580 0.428193960 0.094083060 H14 H 0.348797180 0.584814830 0.194993950 #END data_TH5_01089 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 19.7837 _cell_length_b 12.1244 _cell_length_c 15.2479 _cell_angle_alpha 90.0 _cell_angle_beta 64.14 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.155937420 1.015911820 0.804872120 C2 C 0.207311880 1.061280440 0.502263770 C3 C 0.223579750 0.855814290 0.848407660 C4 C 0.291655700 0.808590510 0.836670720 C5 C 0.236291140 1.078784150 0.639317440 C6 C 0.359858070 0.859853170 0.776867730 C7 C 0.139108780 1.010021760 0.562066140 C8 C 0.360055870 0.958391050 0.728736930 C9 C 0.162407230 1.132503320 0.838605050 C10 C 0.119552310 0.993164200 0.661133600 C11 C 0.282160440 1.110784760 0.694192680 C12 C 0.292611960 1.004433940 0.740722350 C13 C 0.124059060 1.294566020 0.939530840 C14 C 0.224286260 0.953079780 0.800635020 C15 C 0.109291360 1.187212150 0.918546040 C16 C 0.167965660 1.027430410 0.699227610 C17 C 0.256032160 1.095739720 0.541463830 C18 C 0.245761840 1.289795860 0.798873800 C19 C 0.230731730 1.183860870 0.778692110 C20 C 0.192258700 1.345832110 0.879724700 C21 C 0.155926410 1.515274580 0.980962650 C22 C 0.081215490 1.459116230 1.046475670 C23 C 0.106037620 0.989602330 0.423596740 C24 C 0.180755630 1.045745820 0.358082630 C25 C 0.432493780 0.713298090 0.811190530 C26 C 0.357780820 0.657137270 0.876696250 N1 N 0.294110780 0.710667920 0.883135410 N2 N 0.426228190 0.809968980 0.767287770 N3 N 0.072464990 1.353376980 1.019181830 N4 N 0.204576930 1.452688550 0.903325950 N5 N 0.092366680 0.977077540 0.519987790 N6 N 0.224481900 1.076381120 0.404144490 O1 O 0.033746640 1.504681560 1.116744940 O2 O 0.170705270 1.607617910 0.996662400 O3 O 0.062597320 0.958806260 0.392535770 O4 O 0.199569250 1.061712130 0.272437830 O5 O 0.492265900 0.675151540 0.799231880 O6 O 0.355307060 0.572195050 0.919304940 H1 H 0.102904330 0.976052640 0.851371730 H2 H 0.171093630 0.815468220 0.894870070 H3 H 0.413161900 0.997406550 0.682607840 H4 H 0.066623370 0.953400300 0.706794960 H5 H 0.335191970 1.150643930 0.647687120 H6 H 0.056320440 1.148272410 0.965307450 H7 H 0.308694260 1.135343810 0.494539000 H8 H 0.298378660 1.330227750 0.753041080 H9 H 0.042921830 0.939950820 0.562267030 H10 H 0.273543750 1.113278290 0.360051950 H11 H 0.253573110 1.490781650 0.860810110 H12 H 0.022958820 1.317432890 1.063034820 H13 H 0.245306380 0.672682660 0.926548410 H14 H 0.475925980 0.846026090 0.724338930 #END data_TH5_01090 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 22.0872 _cell_length_b 22.0872 _cell_length_c 22.0872 _cell_angle_alpha 117.8404 _cell_angle_beta 117.8404 _cell_angle_gamma 117.8404 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.716699570 0.039671110 0.683099290 C2 C 0.699633660 0.061058890 0.493002830 C3 C 0.695083750 -0.105421350 0.642093450 C4 C 0.750387810 -0.123564480 0.658416610 C5 C 0.820288340 0.130803180 0.672502180 C6 C 0.872498850 -0.031061720 0.724643720 C7 C 0.577524840 -0.031439570 0.426778230 C8 C 0.939430710 0.079677840 0.774612800 C9 C 0.845830530 0.194521570 0.835760450 C10 C 0.577184980 -0.042617030 0.484106910 C11 C 0.942691910 0.210867510 0.805665910 C12 C 0.884135740 0.096817960 0.758061320 C13 C 0.977987620 0.392071790 1.048585160 C14 C 0.761805630 0.004149710 0.691717080 C15 C 0.850286770 0.246201690 0.908153800 C16 C 0.697957830 0.038135040 0.606156180 C17 C 0.821536880 0.142483150 0.616629980 C18 C 1.094630770 0.431305580 1.040672370 C19 C 0.968161730 0.287193170 0.902106430 C20 C 1.100096230 0.484576400 1.114809670 C21 C 1.242037670 0.692530690 1.337286130 C22 C 1.108271620 0.591196490 1.264738250 C23 C 0.447451030 -0.107636670 0.238671120 C24 C 0.581213990 -0.006316570 0.311211130 C25 C 0.866419470 -0.158404020 0.693379180 C26 C 0.732644860 -0.259744140 0.620819720 N1 N 0.687267480 -0.232256550 0.610314670 N2 N 0.923811370 -0.053068330 0.738603030 N3 N 0.988281380 0.449683910 1.126332990 N4 N 1.224822760 0.628879840 1.254617820 N5 N 0.458677520 -0.110397500 0.304004550 N6 N 0.695222320 0.068793420 0.432297170 O1 O 1.108754040 0.633032490 1.325076820 O2 O 1.353967150 0.818784780 1.458072480 O3 O 0.340433730 -0.179469360 0.132097110 O4 O 0.585632800 0.006250390 0.265062760 O5 O 0.917205700 -0.170617910 0.709354280 O6 O 0.671970000 -0.356397190 0.576329730 H1 H 0.621748590 -0.032255810 0.631601770 H2 H 0.600506530 -0.177613640 0.590677250 H3 H 1.033902710 0.150694070 0.825723210 H4 H 0.482101950 -0.114545910 0.432012060 H5 H 1.037637860 0.282792140 0.857156050 H6 H 0.756369090 0.175501970 0.857868190 H7 H 0.915509510 0.213771200 0.667071910 H8 H 1.189763480 0.503823440 1.092915910 H9 H 0.369702810 -0.177650110 0.254997700 H10 H 0.782603170 0.135126030 0.478931580 H11 H 1.313878710 0.696988800 1.303853670 H12 H 0.900975120 0.384193340 1.079916540 H13 H 0.598998440 -0.299915970 0.562249490 H14 H 1.011912070 0.012879580 0.786201710 #END data_TH5_01091 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 46.869 _cell_length_b 9.224 _cell_length_c 21.7719 _cell_angle_alpha 90.0 _cell_angle_beta 50.0109 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.116520810 0.627168160 0.081367780 C2 C 0.077364300 0.849453290 0.296975580 C3 C 0.070393480 0.451899950 0.090507460 C4 C 0.036188740 0.433949750 0.107800480 C5 C 0.080737670 0.816436420 0.182856060 C6 C 0.012497560 0.553072750 0.132106000 C7 C 0.101056290 0.730334850 0.272669390 C8 C 0.022985800 0.690269150 0.139146280 C9 C 0.134396230 0.748408020 0.018930200 C10 C 0.114626100 0.654005630 0.202950350 C11 C 0.072675190 0.847631810 0.126351150 C12 C 0.056792910 0.707022170 0.121964650 C13 C 0.182094420 0.869270020 -0.105330070 C14 C 0.080527250 0.587684390 0.097613620 C15 C 0.169889680 0.748756740 -0.054827790 C16 C 0.104471770 0.697100430 0.158506810 C17 C 0.067216890 0.892374620 0.251588480 C18 C 0.122485090 0.987132150 -0.006189420 C19 C 0.110662830 0.867749310 0.043280510 C20 C 0.158404520 0.988397270 -0.081022920 C21 C 0.206459700 1.118545380 -0.207971930 C22 C 0.232411440 0.988048730 -0.234598130 C23 C 0.098694580 0.758813000 0.389154900 C24 C 0.072737800 0.889296230 0.415785840 C25 C -0.034319360 0.400172540 0.143767260 C26 C -0.008367840 0.269675640 0.117147640 N1 N 0.024630030 0.299475090 0.101617200 N2 N -0.021263410 0.530231200 0.148701680 N3 N 0.217592150 0.875187190 -0.180260760 N4 N 0.171701670 1.105956960 -0.133172650 N5 N 0.110421650 0.691455190 0.319638160 N6 N 0.064529800 0.922211130 0.366718700 O1 O 0.263532230 0.985086220 -0.298587100 O2 O 0.215957480 1.224289140 -0.249784110 O3 O 0.108068800 0.718576290 0.426633310 O4 O 0.060483050 0.957757530 0.475456340 O5 O -0.063999110 0.389043170 0.159214210 O6 O -0.016428100 0.149821460 0.110424740 H1 H 0.134942780 0.534543210 0.062469360 H2 H 0.088529510 0.358979030 0.071736720 H3 H 0.004441790 0.781773420 0.158009740 H4 H 0.132949710 0.561944030 0.184662010 H5 H 0.054253310 0.940258920 0.145254310 H6 H 0.188447970 0.657095000 -0.074216350 H7 H 0.048862300 0.984742550 0.270928350 H8 H 0.104366310 1.079906490 0.012055570 H9 H 0.127509400 0.605658660 0.302839010 H10 H 0.047397550 1.008447020 0.385027040 H11 H 0.154910090 1.192780420 -0.116445230 H12 H 0.235016680 0.789966270 -0.198634880 H13 H 0.041441860 0.212428650 0.084144640 H14 H -0.038666230 0.615231650 0.166323660 #END data_TH5_01092 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.0429 _cell_length_b 10.9111 _cell_length_c 24.1324 _cell_angle_alpha 90.0 _cell_angle_beta 146.5129 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.364774400 0.451020490 0.101473590 C2 C 0.059532800 0.632417230 -0.013168890 C3 C 0.365390880 0.212480090 0.101931960 C4 C 0.301935820 0.103843160 0.046186430 C5 C 0.144970620 0.522380230 -0.034891890 C6 C 0.182936280 0.108730370 -0.058302330 C7 C 0.178531840 0.627534530 0.091318840 C8 C 0.127265780 0.222259230 -0.107154240 C9 C 0.368849260 0.517660560 0.048465820 C10 C 0.281230120 0.569600860 0.132713900 C11 C 0.144539270 0.460066550 -0.091905470 C12 C 0.190545490 0.329033920 -0.051560490 C13 C 0.461987230 0.627989850 0.033585420 C14 C 0.309761310 0.324137840 0.053116900 C15 C 0.474530370 0.569911070 0.093338910 C16 C 0.264184120 0.517485920 0.069784770 C17 C 0.043102660 0.579374100 -0.076375720 C18 C 0.236407990 0.579703400 -0.115744290 C19 C 0.249633750 0.522561010 -0.056211740 C20 C 0.342986960 0.632885090 -0.070902230 C21 C 0.433423530 0.746824790 -0.091131660 C22 C 0.563782310 0.741466120 0.023330440 C23 C 0.096040500 0.740754550 0.118600340 C24 C -0.034323210 0.746093600 0.004136750 C25 C 0.169283360 -0.118116070 -0.070332480 C26 C 0.299638270 -0.123469590 0.044131990 N1 N 0.353742860 -0.011078250 0.091652770 N2 N 0.123223750 -0.001611860 -0.110755720 N3 N 0.565420730 0.682100920 0.074986110 N4 N 0.334898040 0.691587720 -0.127421980 N5 N 0.190553320 0.681507100 0.151336240 N6 N -0.039960600 0.690975150 -0.051070390 O1 O 0.657770980 0.786190500 0.064716250 O2 O 0.418813870 0.795994160 -0.145106380 O3 O 0.113942260 0.785390000 0.175486830 O4 O -0.125034840 0.795163600 -0.034339230 O5 O 0.111672840 -0.209650260 -0.120919610 O6 O 0.350625400 -0.219464010 0.088910730 H1 H 0.457304420 0.447223320 0.182721310 H2 H 0.457475400 0.207682910 0.182785410 H3 H 0.035110840 0.225027340 -0.188070800 H4 H 0.372953560 0.566324390 0.213698960 H5 H 0.052005690 0.463869480 -0.173152250 H6 H 0.567079010 0.566629540 0.174155860 H7 H -0.049408930 0.583665930 -0.157161540 H8 H 0.144717360 0.584002260 -0.196697190 H9 H 0.275922340 0.678714140 0.226933620 H10 H -0.126460710 0.695225170 -0.126381720 H11 H 0.249583300 0.695848910 -0.202974580 H12 H 0.651970880 0.679305170 0.150342850 H13 H 0.439616060 -0.016067710 0.167063790 H14 H 0.037237240 0.000455420 -0.186255190 #END data_TH5_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 10.1367 _cell_length_b 15.6835 _cell_length_c 20.336 _cell_angle_alpha 90.0 _cell_angle_beta 105.8145 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.036226760 0.666436240 0.270119070 C2 C -0.238930290 0.878649500 0.207872400 C3 C 0.286832060 0.700058960 0.339700850 C4 C 0.374631000 0.735908280 0.398641490 C5 C -0.114221270 0.778666910 0.291657570 C6 C 0.320331550 0.773541160 0.448108860 C7 C -0.184635940 0.841015630 0.158404460 C8 C 0.178176670 0.775366390 0.438686330 C9 C -0.047294710 0.604122910 0.300440700 C10 C -0.094548860 0.771748020 0.175868740 C11 C -0.064267540 0.736084640 0.361668530 C12 C 0.092260460 0.739840160 0.380363380 C13 C -0.150679390 0.470420140 0.316404090 C14 C 0.146658240 0.702137720 0.330807260 C15 C -0.071393250 0.519019540 0.283619220 C16 C -0.059825960 0.740966170 0.242100730 C17 C -0.203199400 0.847055820 0.274858190 C18 C -0.180061210 0.594324770 0.382599140 C19 C -0.101697060 0.641824210 0.349995830 C20 C -0.204987110 0.508053680 0.365867850 C21 C -0.314080320 0.371996830 0.384643040 C22 C -0.254592650 0.330771690 0.330455840 C23 C -0.310667130 0.942302810 0.069720890 C24 C -0.370135460 0.983534910 0.123913370 C25 C 0.552777820 0.810135240 0.520336190 C26 C 0.612260030 0.768915880 0.466143880 N1 N 0.516652980 0.735531450 0.410117560 N2 N 0.411468390 0.808432860 0.505942140 N3 N -0.178063690 0.384411320 0.301365380 N4 N -0.283270240 0.457314190 0.397182280 N5 N -0.222980210 0.874517920 0.092411390 N6 N -0.328165120 0.947414950 0.188235730 O1 O -0.273794810 0.256677530 0.314659820 O2 O -0.382821290 0.332244070 0.413999340 O3 O -0.339018120 0.967684720 0.011500660 O4 O -0.448017500 1.043274850 0.110844670 O5 O 0.625047740 0.841696030 0.571750580 O6 O 0.734086100 0.766143030 0.472405270 H1 H 0.078445270 0.637174510 0.231653320 H2 H 0.329915290 0.671079990 0.301720960 H3 H 0.137193720 0.804655210 0.477291000 H4 H -0.053089970 0.743077840 0.137189710 H5 H -0.106492470 0.765350420 0.400130410 H6 H -0.029828830 0.489271350 0.245402070 H7 H -0.245809300 0.876647260 0.312765270 H8 H -0.222578720 0.622842160 0.420962050 H9 H -0.184602660 0.848000400 0.056133940 H10 H -0.368194370 0.975254680 0.223405270 H11 H -0.323167170 0.483602980 0.433009690 H12 H -0.139539780 0.356350170 0.265747720 H13 H 0.557374640 0.708590800 0.374840070 H14 H 0.373770000 0.835835300 0.542112740 #END data_TH5_01094 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 13.4815 _cell_length_b 10.6972 _cell_length_c 35.8235 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.425685530 0.117926940 0.641023720 C2 C 0.405944840 0.273742540 0.530466720 C3 C 0.398805290 -0.121876790 0.648003420 C4 C 0.429747030 -0.242761490 0.638444530 C5 C 0.491469560 0.160250050 0.578677000 C6 C 0.510947830 -0.259643110 0.614527640 C7 C 0.324745800 0.290628520 0.554383530 C8 C 0.561289680 -0.155658010 0.600143790 C9 C 0.521425110 0.174885890 0.656299290 C10 C 0.327188290 0.241858560 0.590674730 C11 C 0.575964810 0.086685040 0.596760010 C12 C 0.530255650 -0.036677860 0.609720360 C13 C 0.626169340 0.284442390 0.699712590 C14 C 0.448909310 -0.019765770 0.633681070 C15 C 0.532748370 0.237638900 0.689781990 C16 C 0.410122880 0.177163740 0.602636810 C17 C 0.489675800 0.208070710 0.542815210 C18 C 0.695231420 0.203871560 0.641922370 C19 C 0.602772440 0.157978150 0.632338650 C20 C 0.707368760 0.267569020 0.675794860 C21 C 0.819137850 0.379693140 0.719426240 C22 C 0.730186570 0.398181100 0.745626490 C23 C 0.232796750 0.408429370 0.505811210 C24 C 0.321744600 0.389921300 0.479609720 C25 C 0.494977200 -0.490292060 0.618309450 C26 C 0.406019860 -0.471798510 0.644507100 N1 N 0.381857590 -0.348853440 0.652094370 N2 N 0.539153220 -0.381556210 0.605763660 N3 N 0.641635800 0.348368620 0.733126540 N4 N 0.798930410 0.315686420 0.686793520 N5 N 0.243009530 0.356557760 0.540930340 N6 N 0.400306170 0.323857090 0.494601410 O1 O 0.737684650 0.452518240 0.775027260 O2 O 0.900745170 0.418608160 0.727002410 O3 O 0.159382850 0.464461180 0.496199870 O4 O 0.322430820 0.430519900 0.448167780 O5 O 0.523821740 -0.592900890 0.609420780 O6 O 0.360744350 -0.558999550 0.657441640 H1 H 0.362545570 0.131056660 0.659620360 H2 H 0.335860780 -0.109834970 0.666540570 H3 H 0.624057760 -0.169753610 0.581651060 H4 H 0.263935960 0.255449290 0.608966400 H5 H 0.639101270 0.073561250 0.578161330 H6 H 0.470372910 0.251205220 0.708496920 H7 H 0.552141050 0.195526970 0.524079130 H8 H 0.758570120 0.191315690 0.623607010 H9 H 0.183809200 0.369507500 0.557882970 H10 H 0.458376750 0.312409870 0.477010950 H11 H 0.858262270 0.304222670 0.669810500 H12 H 0.583691060 0.361287870 0.750684910 H13 H 0.323083090 -0.338140530 0.669392640 H14 H 0.597660950 -0.395226620 0.588523250 #END data_TH5_01095 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 20.5107 _cell_length_b 32.0075 _cell_length_c 11.0643 _cell_angle_alpha 90.0 _cell_angle_beta 32.4745 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.757103770 0.565888630 0.685733720 C2 C 0.621528220 0.671310280 0.697287350 C3 C 0.979429820 0.569819370 0.417028450 C4 C 1.064771480 0.590719670 0.355451230 C5 C 0.676217300 0.636848360 0.797131610 C6 C 1.030498850 0.626313290 0.474519710 C7 C 0.655796120 0.635716670 0.578226230 C8 C 0.910850060 0.641044510 0.655284860 C9 C 0.655583770 0.557227440 0.935326490 C10 C 0.700543740 0.600507830 0.568915890 C11 C 0.693673970 0.631762580 0.906095820 C12 C 0.827201080 0.620229210 0.714927360 C13 C 0.506954310 0.516655410 1.275496240 C14 C 0.861535090 0.584570760 0.595646500 C15 C 0.599039520 0.519314450 1.044426520 C16 C 0.710550010 0.601190730 0.677850850 C17 C 0.631967920 0.671733630 0.807172190 C18 C 0.530448580 0.590538630 1.282693260 C19 C 0.621245460 0.592885670 1.054613390 C20 C 0.472675240 0.552249300 1.394569010 C21 C 0.317879240 0.512093990 1.750770280 C22 C 0.355427490 0.473102750 1.620332740 C23 C 0.601001730 0.669570290 0.469777780 C24 C 0.563472560 0.708563660 0.600188970 C25 C 1.238395940 0.634324560 0.232460600 C26 C 1.275942550 0.595335040 0.102014390 N1 N 1.184757570 0.577171610 0.176785150 N2 N 1.118368180 0.646121670 0.407433280 N3 N 0.447043810 0.479217590 1.393562980 N4 N 0.380637030 0.548168760 1.624226320 N5 N 0.643876770 0.636674770 0.471444360 N6 N 0.577485210 0.705622940 0.702097910 O1 O 0.307821320 0.439578750 1.710737890 O2 O 0.239006740 0.511052260 1.949834490 O3 O 0.593320120 0.668005280 0.373043660 O4 O 0.524538640 0.739486870 0.612080910 O5 O 1.309282810 0.653179800 0.184463810 O6 O 1.378114020 0.581709120 -0.054676710 H1 H 0.783750830 0.538212280 0.593150860 H2 H 1.006895040 0.542293530 0.323755460 H3 H 0.885256680 0.668626400 0.746346180 H4 H 0.726822790 0.573113810 0.476283070 H5 H 0.667023560 0.659440350 0.998675690 H6 H 0.624891190 0.491573930 0.953816580 H7 H 0.605183270 0.699445440 0.898887870 H8 H 0.503227620 0.617905510 1.376434480 H9 H 0.668255590 0.611198870 0.384814670 H10 H 0.552381000 0.731554890 0.787410920 H11 H 0.354901880 0.573602680 1.712465090 H12 H 0.470806720 0.453245660 1.309833720 H13 H 1.210858880 0.551512650 0.089187520 H14 H 1.094968840 0.671866380 0.491816510 #END data_TH5_01096 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.2493 _cell_length_b 10.4646 _cell_length_c 21.5155 _cell_angle_alpha 90.0 _cell_angle_beta 77.734 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.772460280 0.965115350 0.620188860 C2 C 0.620966450 0.922935190 0.468280540 C3 C 0.670445750 1.003796440 0.734148500 C4 C 0.598778000 0.958959700 0.784416360 C5 C 0.676054310 0.843871760 0.559269070 C6 C 0.553821840 0.841538560 0.779042070 C7 C 0.665924750 1.040354050 0.473652890 C8 C 0.580484260 0.768833520 0.723393690 C9 C 0.842723980 0.852886570 0.609677520 C10 C 0.716223690 1.059315800 0.522225020 C11 C 0.689258970 0.747802380 0.610241710 C12 C 0.651282360 0.813800930 0.674009830 C13 C 0.995320410 0.746203560 0.595598340 C14 C 0.696321140 0.931433110 0.679394370 C15 C 0.940855360 0.858714510 0.605386480 C16 C 0.721091980 0.961503800 0.564652210 C17 C 0.626259700 0.824348990 0.511473480 C18 C 0.850900170 0.623753270 0.594625210 C19 C 0.797687520 0.735253160 0.604291070 C20 C 0.950366200 0.628783650 0.590219540 C21 C 1.105551160 0.513321540 0.575462990 C22 C 1.154797050 0.641950670 0.581352950 C23 C 0.611263220 1.127337350 0.380106010 C24 C 0.562004940 0.998711840 0.374224230 C25 C 0.451152160 0.864435440 0.887037460 C26 C 0.500394660 0.993070680 0.892922700 N1 N 0.569985870 1.028113780 0.840628480 N2 N 0.482898200 0.800654530 0.830217660 N3 N 1.094422490 0.746734640 0.590923140 N4 N 1.007339660 0.519275220 0.580501160 N5 N 0.658804330 1.135741450 0.429647990 N6 N 0.571721330 0.908281980 0.419237540 O1 O 1.240276560 0.650169160 0.577816330 O2 O 1.150000770 0.414375850 0.567030770 O3 O 0.608336020 1.214514790 0.343818790 O4 O 0.518029440 0.978733070 0.333041780 O5 O 0.389112410 0.822635650 0.929277450 O6 O 0.479373770 1.058447960 0.940063330 H1 H 0.807417350 1.056419080 0.624366010 H2 H 0.704799950 1.094818010 0.738793000 H3 H 0.545232790 0.678065750 0.719716850 H4 H 0.750769680 1.150576570 0.525965940 H5 H 0.654300070 0.656501820 0.606060190 H6 H 0.976357590 0.949119870 0.609485450 H7 H 0.591206430 0.733815410 0.506893520 H8 H 0.816803300 0.532367040 0.590395660 H9 H 0.690909300 1.221054320 0.432923730 H10 H 0.538888260 0.824012910 0.414757650 H11 H 0.975887940 0.433774890 0.576526750 H12 H 1.127898070 0.830822430 0.594709280 H13 H 0.601793500 1.113099540 0.845201780 H14 H 0.449784540 0.716046650 0.827032780 #END data_TH5_01097 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.1036 _cell_length_b 12.1078 _cell_length_c 52.2374 _cell_angle_alpha 90.0 _cell_angle_beta 40.3283 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.064982250 0.776041390 0.304250030 C2 C -0.260581080 0.593446220 0.412923560 C3 C -0.077265540 0.925994330 0.300748590 C4 C -0.171931510 1.024039490 0.316204850 C5 C -0.102794610 0.755876590 0.373086380 C6 C -0.224767800 1.076539510 0.348105380 C7 C -0.207741240 0.540944380 0.381023130 C8 C -0.182998010 1.031047550 0.364583750 C9 C 0.214131280 0.810037640 0.295051840 C10 C -0.101711240 0.596544920 0.344954100 C11 C -0.032803530 0.873202710 0.363289200 C12 C -0.089532340 0.934253290 0.349148800 C13 C 0.507193690 0.830071070 0.256237950 C14 C -0.036597590 0.881659590 0.317190080 C15 C 0.385840840 0.793718500 0.259857130 C16 C -0.049862380 0.703281070 0.341128510 C17 C -0.207445780 0.701604810 0.408789580 C18 C 0.280116370 0.898761310 0.323691850 C19 C 0.161200150 0.862629050 0.327010470 C20 C 0.454358600 0.882564000 0.288139070 C21 C 0.753964080 0.905682030 0.249622690 C22 C 0.811842360 0.848174710 0.214676860 C23 C -0.367881310 0.371047350 0.420590980 C24 C -0.425779040 0.428565410 0.455538310 C25 C -0.366784060 1.225740760 0.348590470 C26 C -0.308915440 1.168224080 0.313646660 N1 N -0.216357490 1.072202860 0.300741650 N2 N -0.318711560 1.173901860 0.362537720 N3 N 0.681807300 0.815692530 0.221431040 N4 N 0.579457030 0.917375450 0.283228910 N5 N -0.263679770 0.433322160 0.386458210 N6 N -0.366025300 0.535021390 0.448252500 O1 O 0.960706670 0.832727090 0.183587680 O2 O 0.854610180 0.938161540 0.247644810 O3 O -0.410911150 0.277964710 0.422998460 O4 O -0.517061810 0.383407970 0.487062770 O5 O -0.448531030 1.310256150 0.362725820 O6 O -0.342464910 1.204814070 0.298671630 H1 H 0.106066170 0.735216170 0.279445430 H2 H -0.036982650 0.886010810 0.276048720 H3 H -0.224525260 1.072342720 0.389273990 H4 H -0.061539250 0.555155790 0.320443650 H5 H -0.073893410 0.914020360 0.388095490 H6 H 0.428090420 0.753175140 0.234983310 H7 H -0.249071010 0.741496950 0.433667350 H8 H 0.240565000 0.939487070 0.348208290 H9 H -0.226560170 0.394332430 0.363684960 H10 H -0.405230730 0.571862630 0.471552900 H11 H 0.543246570 0.955419710 0.306007640 H12 H 0.721903290 0.777910610 0.198137740 H13 H -0.179121860 1.035225410 0.277702470 H14 H -0.357769280 1.212756130 0.385568260 #END data_TH5_01098 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.147 _cell_length_b 12.5974 _cell_length_c 12.8327 _cell_angle_alpha 114.9545 _cell_angle_beta 124.7336 _cell_angle_gamma 83.6935 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.200817830 0.296880840 0.451403420 C2 C -0.198781740 0.171133150 0.171295680 C3 C 0.341672020 0.177601440 0.590949180 C4 C 0.381919760 0.068973480 0.586169170 C5 C 0.010544540 0.161395480 0.230590240 C6 C 0.334437280 -0.029969600 0.455722380 C7 C -0.151301430 0.270077900 0.301738730 C8 C 0.246654770 -0.020389140 0.329919670 C9 C 0.228876650 0.317857480 0.360551470 C10 C -0.021964020 0.314737120 0.396990800 C11 C 0.112939490 0.113765440 0.209982540 C12 C 0.207435840 0.087154910 0.335598720 C13 C 0.311174300 0.425359200 0.299804180 C14 C 0.255006100 0.186277470 0.466281330 C15 C 0.293422750 0.420628720 0.395667630 C16 C 0.058111360 0.260517290 0.361270610 C17 C -0.116977100 0.116741180 0.135960850 C18 C 0.198398040 0.222647240 0.134633950 C19 C 0.181304460 0.218737260 0.229866220 C20 C 0.263684820 0.326420020 0.169353660 C21 C 0.346304260 0.432593290 0.100639230 C22 C 0.398323020 0.540978390 0.243540110 C23 C -0.364853080 0.284762510 0.246710730 C24 C -0.416865430 0.176364160 0.103818830 C25 C 0.463006490 -0.155524090 0.573195620 C26 C 0.515014050 -0.047138070 0.716095090 N1 N 0.469066640 0.055403720 0.708647220 N2 N 0.377085470 -0.136263250 0.455954780 N3 N 0.375524560 0.526726840 0.329932460 N4 N 0.283525880 0.335068080 0.077227830 N5 N -0.236098570 0.321372290 0.332484190 N6 N -0.328075640 0.129709810 0.079793660 O1 O 0.455038170 0.631919470 0.277260270 O2 O 0.359701500 0.433230590 0.015318500 O3 O -0.432302310 0.334039690 0.280934290 O4 O -0.527645230 0.135322670 0.019002670 O5 O 0.495338600 -0.250576540 0.564745360 O6 O 0.590665930 -0.051893300 0.826699830 H1 H 0.237735900 0.373817340 0.552833520 H2 H 0.379015860 0.253655340 0.692481060 H3 H 0.210481390 -0.097522270 0.229493090 H4 H 0.013826960 0.391373470 0.497696770 H5 H 0.076011940 0.036829940 0.108549340 H6 H 0.330563900 0.497713910 0.496371620 H7 H -0.154697940 0.040194450 0.034706590 H8 H 0.162013160 0.146553160 0.033370890 H9 H -0.203197290 0.392891080 0.426286090 H10 H -0.363746550 0.058319660 -0.014794910 H11 H 0.249783330 0.264332000 -0.017374070 H12 H 0.410355750 0.598890300 0.423728930 H13 H 0.504182280 0.126071750 0.803642350 H14 H 0.343636010 -0.208492050 0.362551540 #END data_TH5_01099 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 20.663 _cell_length_b 7.4135 _cell_length_c 19.7079 _cell_angle_alpha 90.0 _cell_angle_beta 64.2967 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.228164200 0.900715070 0.425718850 C2 C 0.423788660 0.627184930 0.391343760 C3 C 0.226182930 1.073579390 0.311687050 C4 C 0.233185310 1.065964090 0.237769170 C5 C 0.313698190 0.651448590 0.378183970 C6 C 0.247963020 0.901198350 0.199064010 C7 C 0.409010460 0.791945720 0.430050960 C8 C 0.255755970 0.743877210 0.234235340 C9 C 0.170456270 0.758161320 0.464935590 C10 C 0.346096300 0.886728100 0.442805780 C11 C 0.255514290 0.595779650 0.354086870 C12 C 0.248763340 0.752602900 0.307200550 C13 C 0.061176670 0.633944410 0.559971570 C14 C 0.233957470 0.917665840 0.345976200 C15 C 0.108889480 0.778973270 0.531404450 C16 C 0.298893970 0.816509400 0.416959520 C17 C 0.375668210 0.557024590 0.365350580 C18 C 0.138462900 0.449266310 0.453959930 C19 C 0.185261670 0.593094860 0.426162180 C20 C 0.075956280 0.469174950 0.521269840 C21 C -0.035997420 0.333432050 0.617413330 C22 C -0.052186540 0.513927960 0.659810840 C23 C 0.521790670 0.774626610 0.445442180 C24 C 0.537983150 0.594143190 0.403033280 C25 C 0.247880190 1.046360010 0.085707110 C26 C 0.231697460 1.226857130 0.128105140 N1 N 0.225867210 1.219067560 0.200597560 N2 N 0.254494890 0.899895420 0.125619620 N3 N -0.001626220 0.647719820 0.626712420 N4 N 0.027005670 0.328534350 0.551742660 N5 N 0.458379300 0.856665970 0.454897670 N6 N 0.487003580 0.537494890 0.379922600 O1 O -0.105448140 0.536307220 0.717935920 O2 O -0.075777870 0.205449610 0.640209580 O3 O 0.561900670 0.839399740 0.468708730 O4 O 0.591587610 0.508561720 0.390959620 O5 O 0.254316200 1.034366120 0.021994050 O6 O 0.224658340 1.365245520 0.099712770 H1 H 0.216674420 1.028830630 0.455816010 H2 H 0.214737530 1.201807640 0.341151890 H3 H 0.267193320 0.617015850 0.203774480 H4 H 0.335164810 1.014162180 0.472827730 H5 H 0.267008720 0.467662300 0.323990820 H6 H 0.096945280 0.905951860 0.561801570 H7 H 0.387614090 0.429364470 0.335450280 H8 H 0.149401530 0.321144660 0.424438650 H9 H 0.448434320 0.975480170 0.482939410 H10 H 0.498404460 0.418356550 0.352055370 H11 H 0.036952210 0.208728900 0.524423180 H12 H -0.013020680 0.765878890 0.655293290 H13 H 0.215201450 1.339038860 0.227826670 H14 H 0.265163660 0.781899270 0.096950660 #END data_TH5_01100 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 44.5523 _cell_length_b 16.731 _cell_length_c 11.2281 _cell_angle_alpha 90.0 _cell_angle_beta 64.0731 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.148071310 0.549179790 0.186738560 C2 C 0.181194910 0.774848920 0.270591120 C3 C 0.092820300 0.548233610 0.160701840 C4 C 0.075175220 0.576626530 0.092221370 C5 C 0.173951550 0.680942500 0.123010600 C6 C 0.090347220 0.630445320 -0.012995650 C7 C 0.166024190 0.721030060 0.375806940 C8 C 0.123179690 0.655929270 -0.049839430 C9 C 0.179566440 0.515346830 0.074126140 C10 C 0.154770430 0.646716930 0.354105910 C11 C 0.176150560 0.648783770 -0.007987470 C12 C 0.140413870 0.627612040 0.018283840 C13 C 0.222387430 0.418578060 -0.042041450 C14 C 0.125214680 0.573694730 0.123689320 C15 C 0.193208050 0.440459750 0.069148360 C16 C 0.158752670 0.627026980 0.228417060 C17 C 0.185129120 0.754412860 0.143558930 C18 C 0.223569990 0.548154560 -0.141387710 C19 C 0.194766750 0.569263750 -0.031279570 C20 C 0.237560870 0.472398170 -0.147254470 C21 C 0.282407040 0.375168080 -0.271926470 C22 C 0.265785850 0.316211530 -0.156668000 C23 C 0.172787220 0.815301400 0.532849150 C24 C 0.189403620 0.874261750 0.417590330 C25 C 0.039474120 0.636004720 -0.050330330 C26 C 0.022852910 0.577053210 0.064937860 N1 N 0.042474350 0.552889680 0.125492270 N2 N 0.071864140 0.657144990 -0.078325770 N3 N 0.237163290 0.343860120 -0.052085050 N4 N 0.266557210 0.448119110 -0.255896250 N5 N 0.162625840 0.743849360 0.500512920 N6 N 0.192016190 0.848100790 0.296693790 O1 O 0.277082070 0.250445120 -0.158060820 O2 O 0.307547030 0.358513690 -0.369351650 O3 O 0.168960740 0.830723190 0.643629220 O4 O 0.199416960 0.938808740 0.432348160 O5 O 0.025089540 0.661814580 -0.111665550 O6 O -0.005380620 0.553754700 0.099645680 H1 H 0.136274510 0.507332600 0.268553870 H2 H 0.080845580 0.506583500 0.242003750 H3 H 0.134693540 0.697605230 -0.131431300 H4 H 0.143058960 0.605489050 0.436235330 H5 H 0.187947900 0.690634910 -0.089796400 H6 H 0.181659210 0.398351330 0.150060520 H7 H 0.196907800 0.796506380 0.062788450 H8 H 0.235513200 0.589372160 -0.223367510 H9 H 0.151719890 0.705604970 0.577467700 H10 H 0.203018550 0.887587510 0.221689490 H11 H 0.277797350 0.486341140 -0.332646530 H12 H 0.226491150 0.304355400 0.023127930 H13 H 0.031184660 0.514054050 0.201277810 H14 H 0.082487750 0.696030530 -0.154511330 #END data_TH5_01101 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.2689 _cell_length_b 12.9837 _cell_length_c 27.6713 _cell_angle_alpha 90.0 _cell_angle_beta 117.4082 _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 0.103389320 0.483559640 0.827417980 C2 C 0.230792290 0.763821310 0.877474280 C3 C 0.146070740 0.343953360 0.780278890 C4 C 0.202442140 0.277257450 0.783754420 C5 C 0.211702460 0.584353100 0.888686120 C6 C 0.270519680 0.274276490 0.831300620 C7 C 0.162714270 0.766804170 0.829929550 C8 C 0.282297780 0.337990420 0.875420220 C9 C 0.095190260 0.452963980 0.877730210 C10 C 0.118982430 0.677803960 0.811762130 C11 C 0.229381680 0.478044200 0.915412620 C12 C 0.226363700 0.403591120 0.871645260 C13 C 0.031878160 0.402877330 0.929249120 C14 C 0.158162550 0.406575930 0.824013520 C15 C 0.029760230 0.429621570 0.879495120 C16 C 0.143502210 0.587340450 0.841054750 C17 C 0.255212050 0.671835790 0.906904160 C18 C 0.165983250 0.423667240 0.974637570 C19 C 0.163390490 0.449981170 0.925363010 C20 C 0.099954480 0.399903150 0.976796000 C21 C 0.037881860 0.348124850 1.032123860 C22 C -0.036693140 0.351386530 0.980038610 C23 C 0.179197780 0.951942860 0.816153950 C24 C 0.253778860 0.948672950 0.868235310 C25 C 0.319356180 0.140860710 0.792021350 C26 C 0.244781880 0.144132340 0.739934700 N1 N 0.193153330 0.212547700 0.740868490 N2 N 0.325029270 0.206774060 0.832971320 N3 N -0.032421240 0.378664680 0.933287610 N4 N 0.099452710 0.372907200 1.025393440 N5 N 0.140607150 0.859957550 0.801941200 N6 N 0.272480080 0.854181810 0.894044190 O1 O -0.094730700 0.331427710 0.980251940 O2 O 0.041974710 0.325431020 1.075727840 O3 O 0.156273710 1.029695400 0.789711430 O4 O 0.292994570 1.023697590 0.885179540 O5 O 0.369252710 0.084488590 0.796557290 O6 O 0.232550480 0.090493570 0.701073170 H1 H 0.050453900 0.485880260 0.790447690 H2 H 0.093574220 0.345663330 0.743288270 H3 H 0.335201270 0.335088520 0.912039860 H4 H 0.066371810 0.680939000 0.774904650 H5 H 0.282317670 0.475731780 0.952382640 H6 H -0.023230130 0.431693360 0.842925560 H7 H 0.307998860 0.670355070 0.943659050 H8 H 0.218390080 0.421135970 1.011681160 H9 H 0.091570660 0.863300210 0.767534890 H10 H 0.321769420 0.853213400 0.928303180 H11 H 0.148193210 0.370422500 1.060069470 H12 H -0.082002060 0.380488070 0.899294280 H13 H 0.144289640 0.213854540 0.706263670 H14 H 0.374484560 0.203765940 0.867037730 #END data_TH5_01102 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 54.745 _cell_length_b 13.1064 _cell_length_c 20.5953 _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 0.536349910 0.438258420 0.131454370 C2 C 0.571549100 0.731630160 0.122113490 C3 C 0.509159200 0.384896240 0.033506800 C4 C 0.507623750 0.364805600 -0.033192960 C5 C 0.568075870 0.554615880 0.092684120 C6 C 0.528437180 0.373731960 -0.072432260 C7 C 0.550736410 0.722703970 0.161354400 C8 C 0.550807580 0.402761270 -0.045013270 C9 C 0.557018100 0.366957540 0.152232280 C10 C 0.538557500 0.628976150 0.166173380 C11 C 0.574869800 0.454779850 0.058833890 C12 C 0.552160740 0.422451500 0.020859780 C13 C 0.577254990 0.238702500 0.216155270 C14 C 0.531309800 0.413506970 0.060170230 C15 C 0.556642610 0.298908720 0.203543710 C16 C 0.547225200 0.545673890 0.131994690 C17 C 0.580205940 0.646837970 0.087649870 C18 C 0.598291870 0.316777440 0.125030100 C19 C 0.577869610 0.375902310 0.112923690 C20 C 0.598069030 0.247633330 0.176919270 C21 C 0.619901530 0.115842390 0.240967630 C22 C 0.597100950 0.106061720 0.283950420 C23 C 0.553345660 0.904744310 0.193537750 C24 C 0.576144160 0.914525250 0.150545570 C25 C 0.504994500 0.323979290 -0.170508800 C26 C 0.482193760 0.314208770 -0.127524410 N1 N 0.485751150 0.335730440 -0.062523200 N2 N 0.526069380 0.353023630 -0.138535510 N3 N 0.577838800 0.168941400 0.267239780 N4 N 0.618159090 0.186244780 0.191235120 N5 N 0.542769600 0.809028420 0.194769250 N6 N 0.583087780 0.826317530 0.118759040 O1 O 0.596208660 0.047395200 0.329077020 O2 O 0.638002900 0.065311550 0.250277790 O3 O 0.545338000 0.976009320 0.223968540 O4 O 0.587128790 0.993941740 0.145152030 O5 O 0.504401060 0.307358080 -0.228141750 O6 O 0.462603590 0.289457510 -0.149346590 H1 H 0.520166240 0.431319470 0.161966870 H2 H 0.492938490 0.377758900 0.063452940 H3 H 0.566810030 0.409448810 -0.075818890 H4 H 0.522461720 0.622882750 0.196683930 H5 H 0.591053730 0.461726520 0.028323120 H6 H 0.540623310 0.291404810 0.234211170 H7 H 0.596334070 0.654562620 0.057410740 H8 H 0.614497430 0.323101730 0.094952060 H9 H 0.527763740 0.803752610 0.223303350 H10 H 0.598140020 0.833934570 0.090614440 H11 H 0.633323230 0.191840110 0.163323530 H12 H 0.562942950 0.161647650 0.296000300 H13 H 0.470563180 0.328976710 -0.034807630 H14 H 0.540941890 0.359149950 -0.167491150 #END data_TH5_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 24.2366 _cell_length_b 16.5669 _cell_length_c 18.8858 _cell_angle_alpha 90.0 _cell_angle_beta 46.4164 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.358109350 1.252569770 0.665577560 C2 C 0.565066620 1.142366120 0.407593310 C3 C 0.270329170 1.166464070 0.824658350 C4 C 0.262159080 1.123357780 0.895269230 C5 C 0.489579870 1.206936670 0.564322340 C6 C 0.323338940 1.117876570 0.888594590 C7 C 0.503888700 1.147849530 0.414265410 C8 C 0.392753360 1.155493720 0.811300670 C9 C 0.384904200 1.334897120 0.668615650 C10 C 0.435174840 1.183153230 0.496637450 C11 C 0.471336690 1.242425370 0.653223330 C12 C 0.400327860 1.197913940 0.741924150 C13 C 0.386382370 1.479511810 0.678617550 C14 C 0.339036900 1.203406420 0.748611980 C15 C 0.355042490 1.409331910 0.676914010 C16 C 0.428290640 1.212428300 0.571007820 C17 C 0.557598150 1.172181970 0.483284770 C18 C 0.477470130 1.398365870 0.663547110 C19 C 0.446196640 1.329406700 0.661925310 C20 C 0.447565410 1.474031700 0.671936090 C21 C 0.451946710 1.622837860 0.681944480 C22 C 0.384925100 1.628841250 0.689260180 C23 C 0.578841780 1.081564000 0.253013700 C24 C 0.645858430 1.075550310 0.245708560 C25 C 0.246965300 1.035087110 1.039437090 C26 C 0.179947070 1.041086210 1.046744430 N1 N 0.194161540 1.084995000 0.973374720 N2 N 0.312675270 1.074375660 0.960444610 N3 N 0.358440950 1.556018340 0.686865160 N4 N 0.476963690 1.545402530 0.673918360 N5 N 0.513845320 1.117402600 0.337257630 N6 N 0.632357270 1.106786940 0.324328810 O1 O 0.357612660 1.692895720 0.696567640 O2 O 0.480461490 1.681889580 0.683174660 O3 O 0.583083070 1.056600000 0.189336930 O4 O 0.705929770 1.045567290 0.175951580 O5 O 0.242148430 0.998491910 1.098794160 O6 O 0.119297230 1.009482130 1.112183950 H1 H 0.310539000 1.256831990 0.670764880 H2 H 0.222614630 1.170340890 0.830502000 H3 H 0.439759010 1.150880470 0.806808490 H4 H 0.388163390 1.187097940 0.501081820 H5 H 0.518910630 1.238160810 0.648028670 H6 H 0.307686630 1.414239910 0.682132240 H7 H 0.605306150 1.167642870 0.477395380 H8 H 0.524839880 1.394789290 0.658419450 H9 H 0.470167520 1.120938420 0.341036700 H10 H 0.677034660 1.102397970 0.318475900 H11 H 0.521153070 1.542403690 0.669164620 H12 H 0.314271820 1.560934540 0.691748950 H13 H 0.149475420 1.088412210 0.979158570 H14 H 0.356345450 1.069883920 0.956595960 #END data_TH5_01104 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 11.9077 _cell_length_b 25.0737 _cell_length_c 21.218 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.424134590 0.450459870 0.944863650 C2 C 0.568103250 0.377095830 0.780164750 C3 C 0.246201690 0.509240210 0.929031750 C4 C 0.134502270 0.512394460 0.908592700 C5 C 0.429024890 0.382605280 0.862126150 C6 C 0.080880880 0.467091810 0.884234980 C7 C 0.621727170 0.422396880 0.804523090 C8 C 0.138903810 0.418588110 0.880289040 C9 C 0.418530620 0.404491420 0.992080790 C10 C 0.578462980 0.447871690 0.858053250 C11 C 0.324897830 0.366617280 0.899783890 C12 C 0.249130300 0.415827520 0.900565030 C13 C 0.447813460 0.358766360 1.090379850 C14 C 0.302847860 0.461211810 0.924967960 C15 C 0.459859470 0.404477160 1.052994120 C16 C 0.482743970 0.427988990 0.886527750 C17 C 0.471158170 0.357219420 0.809310660 C18 C 0.352573350 0.313823150 1.004252420 C19 C 0.364816030 0.359105930 0.967678560 C20 C 0.394199490 0.313462410 1.066021240 C21 C 0.421862210 0.264212650 1.166206580 C22 C 0.480597620 0.313840530 1.192889610 C23 C 0.767611260 0.418831020 0.721186750 C24 C 0.708861690 0.369207700 0.694499270 C25 C -0.095144850 0.517733630 0.866198100 C26 C -0.036401610 0.567361980 0.892876420 N1 N 0.073586880 0.559812140 0.911638630 N2 N -0.030284860 0.472055260 0.864453350 N3 N 0.487931430 0.356638040 1.152061650 N4 N 0.384076810 0.268876760 1.104874370 N5 N 0.717935250 0.440785830 0.774020370 N6 N 0.614064500 0.353028970 0.726838280 O1 O 0.517547490 0.315068770 1.245852450 O2 O 0.409861510 0.224099060 1.196943170 O3 O 0.851272570 0.437133130 0.697417730 O4 O 0.743568860 0.346171160 0.648491810 O5 O -0.191231980 0.518867220 0.848100500 O6 O -0.083543880 0.609844160 0.896999510 H1 H 0.465831800 0.485685410 0.963802990 H2 H 0.286934510 0.544544580 0.947813810 H3 H 0.096620440 0.383755370 0.861357050 H4 H 0.620612300 0.482915340 0.876530350 H5 H 0.283207350 0.331391250 0.880841190 H6 H 0.501497680 0.439337110 1.072303000 H7 H 0.430290870 0.322124250 0.790078350 H8 H 0.311206730 0.278542350 0.985848320 H9 H 0.757581870 0.473461200 0.791069660 H10 H 0.576257780 0.320279740 0.708705060 H11 H 0.345549910 0.235859270 1.087937060 H12 H 0.526849810 0.389049380 1.170301820 H13 H 0.111198400 0.592868110 0.929110750 H14 H -0.070122050 0.439681220 0.846753280 #END data_TH5_01105 loop_ _symmetry_equiv_pos_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 19.4177 _cell_length_b 7.6081 _cell_length_c 21.3811 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.319892350 0.507421340 0.762587910 C2 C 0.364839670 0.163072610 0.608107730 C3 C 0.201050740 0.665648450 0.762612440 C4 C 0.129142740 0.650177890 0.762611220 C5 C 0.308786410 0.230284430 0.705541940 C6 C 0.098370600 0.483501850 0.762607320 C7 C 0.395613770 0.329744260 0.608112210 C8 C 0.139474150 0.332122630 0.762602690 C9 C 0.339645230 0.397202960 0.819608660 C10 C 0.382766110 0.447139220 0.657243130 C11 C 0.262942420 0.198950240 0.762580070 C12 C 0.210404840 0.348584560 0.762601230 C13 C 0.395688290 0.329607500 0.917015740 C14 C 0.241232580 0.515561910 0.762606430 C15 C 0.382815730 0.447040930 0.867901710 C16 C 0.339614720 0.397259060 0.705545820 C17 C 0.321185570 0.113612350 0.657234730 C18 C 0.321246640 0.113510920 0.867891330 C19 C 0.308819630 0.230222580 0.819603940 C20 C 0.364920400 0.162927350 0.917010120 C21 C 0.421241040 0.085459350 1.017417020 C22 C 0.454947930 0.268047970 1.017422030 C23 C 0.454845160 0.268249310 0.507685620 C24 C 0.421127850 0.085670470 0.507677740 C25 C -0.018609380 0.614460960 0.762592980 C26 C 0.015100480 0.797048170 0.762592190 N1 N 0.086268080 0.797178510 0.762608520 N2 N 0.026657910 0.474305220 0.762599830 N3 N 0.438772220 0.373227570 0.966819110 N4 N 0.379172160 0.050340370 0.966806850 N5 N 0.438677340 0.373400590 0.558298580 N6 N 0.379068750 0.050529910 0.558292600 O1 O 0.492853420 0.315399260 1.058883200 O2 O 0.431055340 -0.019292990 1.058879350 O3 O 0.492748170 0.315619780 0.466225410 O4 O 0.430933170 -0.019062150 0.466207300 O5 O -0.080347990 0.595760430 0.762569500 O6 O -0.018553200 0.930467960 0.762561570 H1 H 0.343821420 0.637022050 0.762590120 H2 H 0.224355830 0.795293540 0.762617520 H3 H 0.115136890 0.203718810 0.762598390 H4 H 0.406844990 0.575853830 0.656796590 H5 H 0.239016280 0.069345990 0.762573750 H6 H 0.406891640 0.575759290 0.868354480 H7 H 0.297623610 -0.015723920 0.656783600 H8 H 0.297687790 -0.015829360 0.868334750 H9 H 0.461273630 0.493311550 0.557658580 H10 H 0.357214290 -0.070272990 0.557644230 H11 H 0.357322670 -0.070468980 0.967450100 H12 H 0.461366470 0.493140950 0.967466340 H13 H 0.107746780 0.918433690 0.762601720 H14 H 0.003692750 0.354837660 0.762594780 #END data_TH5_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 33.28 _cell_length_b 10.0505 _cell_length_c 35.5071 _cell_angle_alpha 90.0 _cell_angle_beta 30.3719 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.225085250 0.809643110 0.882579490 C2 C 0.011615140 0.795865390 0.988477000 C3 C 0.221275110 0.948225370 0.947557520 C4 C 0.186566820 0.968102130 1.011052840 C5 C 0.090940070 0.729336690 0.977449880 C6 C 0.125095710 0.884506810 1.073014790 C7 C 0.073086290 0.879456630 0.926514110 C8 C 0.098267060 0.780950250 1.071547060 C9 C 0.250025700 0.663614150 0.864681880 C10 C 0.143880770 0.887792840 0.889911720 C11 C 0.111319070 0.654931890 0.997253530 C12 C 0.132851330 0.762038620 1.008654730 C13 C 0.337146390 0.474683290 0.789228210 C14 C 0.194434650 0.845783380 0.946580210 C15 C 0.323956130 0.611752910 0.796290900 C16 C 0.152521710 0.813081390 0.915376070 C17 C 0.020871920 0.720516910 1.013904200 C18 C 0.200949480 0.444473150 0.920275370 C19 C 0.188442800 0.579866190 0.926755060 C20 C 0.275674400 0.391086190 0.851188270 C21 C 0.362600770 0.192433220 0.776315410 C22 C 0.429939850 0.284009640 0.708440210 C23 C -0.005796860 0.951923270 0.934970560 C24 C -0.073139930 0.860360390 1.002853640 C25 C 0.114092600 1.006703290 1.142380050 C26 C 0.181427590 1.098285320 1.074505220 N1 N 0.211370080 1.069857390 1.014956580 N2 N 0.092291330 0.907924020 1.134985910 N3 N 0.410520630 0.417300010 0.721590050 N4 N 0.291439020 0.255359270 0.841615540 N5 N 0.061304170 0.952600990 0.903147300 N6 N -0.057770830 0.790664920 1.023173540 O1 O 0.495094450 0.241774240 0.648028080 O2 O 0.371658710 0.073908820 0.772453760 O3 O -0.011523740 1.018327220 0.911400320 O4 O -0.134975750 0.850493170 1.035844230 O5 O 0.082695730 1.020680670 1.198083280 O6 O 0.206124470 1.188571650 1.073662270 H1 H 0.272882820 0.874643860 0.834399140 H2 H 0.268826010 1.013497610 0.899888010 H3 H 0.050644840 0.716804350 1.119809560 H4 H 0.191099570 0.952811580 0.841998060 H5 H 0.063518180 0.589933310 1.045434020 H6 H 0.371943570 0.675596870 0.747979330 H7 H -0.027078220 0.656109500 1.061919560 H8 H 0.153764190 0.378890330 0.967891540 H9 H 0.105170900 1.013400350 0.858472890 H10 H -0.102687140 0.730743190 1.067993930 H11 H 0.247627080 0.193739790 0.885859260 H12 H 0.455487620 0.476415290 0.676344870 H13 H 0.255700200 1.131048060 0.970643220 H14 H 0.047847390 0.848372450 1.180159010 #END data_TH5_01107 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.477 _cell_length_b 10.1017 _cell_length_c 24.3265 _cell_angle_alpha 90.0 _cell_angle_beta 40.6511 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.753936730 0.669975100 0.210756260 C2 C 0.440950240 0.907006520 0.368147050 C3 C 0.951651080 0.778432850 0.073727740 C4 C 1.033297540 0.880374350 0.037331450 C5 C 0.620642270 0.843784660 0.315094910 C6 C 1.013585710 0.976242880 0.088704930 C7 C 0.460658740 0.811136080 0.316776630 C8 C 0.912205330 0.970272480 0.176527940 C9 C 0.744498770 0.610971940 0.273595750 C10 C 0.561141170 0.731228950 0.264287520 C11 C 0.717454090 0.847400890 0.305834720 C12 C 0.832076410 0.869327470 0.211926710 C13 C 0.742624820 0.440740340 0.343754560 C14 C 0.851825080 0.773284140 0.160460450 C15 C 0.753429310 0.478638680 0.282686670 C16 C 0.640388130 0.747743020 0.263630020 C17 C 0.521701090 0.923072630 0.367085940 C18 C 0.713972540 0.670470320 0.385493050 C19 C 0.724746890 0.707012820 0.325064590 C20 C 0.722904860 0.536606560 0.395132140 C21 C 0.720064060 0.365626770 0.469846970 C22 C 0.741662210 0.260608940 0.413567070 C23 C 0.276343820 0.871797250 0.369071750 C24 C 0.254759020 0.976829380 0.425341080 C25 C 1.199703770 1.091138660 -0.035811320 C26 C 1.221292530 0.986124240 -0.092089360 N1 N 1.135317280 0.890169080 -0.049716530 N2 N 1.097132430 1.075881000 0.049800220 N3 N 0.750916320 0.308742480 0.355526110 N4 N 0.712711230 0.494449580 0.455054410 N5 N 0.378013070 0.798583170 0.319853680 N6 N 0.339829670 0.984288850 0.419370510 O1 O 0.749869450 0.144372120 0.419965030 O2 O 0.710298620 0.336883820 0.523121610 O3 O 0.208833560 0.854970780 0.368245600 O4 O 0.169273680 1.047519000 0.471386520 O5 O 1.267933300 1.180458610 -0.064796120 O6 O 1.307502570 0.987960470 -0.167962070 H1 H 0.769260880 0.595430010 0.170811310 H2 H 0.967747310 0.704710570 0.033392500 H3 H 0.897781390 1.044979440 0.215728740 H4 H 0.575571850 0.657309200 0.224763480 H5 H 0.702121450 0.921948110 0.345782540 H6 H 0.768686160 0.403643530 0.243237530 H7 H 0.505613470 0.997574960 0.407100070 H8 H 0.698696730 0.743897320 0.425588520 H9 H 0.391053490 0.729766410 0.283111420 H10 H 0.324411320 1.053941780 0.456816000 H11 H 0.698464210 0.562549410 0.492617930 H12 H 0.765135600 0.238384440 0.318893630 H13 H 1.150746000 0.821660330 -0.087632190 H14 H 1.084100220 1.145823400 0.086081000 #END data_TH5_01108 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.2379 _cell_length_b 22.3307 _cell_length_c 21.0561 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.736737980 0.749990630 0.472423340 C2 C 0.720476150 0.749990010 0.268499960 C3 C 0.767723950 0.649137060 0.527539170 C4 C 0.815330740 0.602094020 0.534437410 C5 C 0.786456190 0.749981580 0.365538760 C6 C 0.877246610 0.602093590 0.499335370 C7 C 0.658560540 0.749992600 0.303601100 C8 C 0.891619340 0.649135100 0.457297090 C9 C 0.782308910 0.804602130 0.485927550 C10 C 0.660810110 0.749987900 0.370117010 C11 C 0.851326270 0.749990040 0.407458630 C12 C 0.844346330 0.695386330 0.450776300 C13 C 0.815311790 0.897904820 0.534408570 C14 C 0.782319200 0.695387370 0.485942750 C15 C 0.767709570 0.850857310 0.527516500 C16 C 0.724428750 0.749982700 0.400703510 C17 C 0.784708870 0.749984030 0.299876270 C18 C 0.891601200 0.850860700 0.457271860 C19 C 0.844335740 0.804603160 0.450760410 C20 C 0.877225260 0.897906970 0.499303640 C21 C 0.914144770 0.994076330 0.547638590 C22 C 0.846320040 0.994075050 0.586092820 C23 C 0.587651420 0.750014920 0.205217690 C24 C 0.655478460 0.750006480 0.166765150 C25 C 0.914162100 0.505919610 0.547665620 C26 C 0.846332990 0.505917760 0.586114760 N1 N 0.803164500 0.554393180 0.575689750 N2 N 0.923103330 0.554391470 0.507691750 N3 N 0.803145350 0.945605990 0.575660720 N4 N 0.923079850 0.945611210 0.507655240 N5 N 0.595843850 0.749997700 0.270418710 N6 N 0.715782430 0.749998020 0.202423120 O1 O 0.832090890 1.033786370 0.622759410 O2 O 0.956426330 1.033783060 0.552277000 O3 O 0.531338240 0.750035140 0.179920070 O4 O 0.655674010 0.750012180 0.109431950 O5 O 0.956431150 0.466200250 0.552283500 O6 O 0.832087770 0.466193760 0.622761210 H1 H 0.688593110 0.749991840 0.499716410 H2 H 0.719947280 0.648708970 0.554936720 H3 H 0.939699930 0.648704260 0.430347050 H4 H 0.612576690 0.749987850 0.396842010 H5 H 0.899468190 0.749989310 0.380161220 H6 H 0.719933370 0.851285190 0.554914920 H7 H 0.832334750 0.749984800 0.272256590 H8 H 0.939680200 0.851292230 0.430319280 H9 H 0.550696140 0.750002390 0.295124230 H10 H 0.760058140 0.749994270 0.176433580 H11 H 0.968009680 0.946229830 0.482628710 H12 H 0.758651490 0.946225080 0.601329100 H13 H 0.758666700 0.553770480 0.601352450 H14 H 0.968032210 0.553770970 0.482663820 #END data_TH5_01109 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 11.8271 _cell_length_b 15.7696 _cell_length_c 34.8822 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.831676870 0.794779880 0.917445760 C2 C 0.906854240 0.672588960 0.810059890 C3 C 0.837468780 0.701865760 0.979083430 C4 C 0.901079490 0.649519510 1.003342070 C5 C 0.961793440 0.734529660 0.870261180 C6 C 1.014816930 0.632715060 0.994966990 C7 C 0.793117970 0.689395630 0.818433930 C8 C 1.065061400 0.668237060 0.962323970 C9 C 0.904288160 0.874915430 0.916097010 C10 C 0.763837920 0.729046140 0.852985340 C11 C 1.042172400 0.763679370 0.901945340 C12 C 1.001664370 0.719826930 0.938534970 C13 C 0.945957200 1.023987020 0.919849780 C14 C 0.887721980 0.736663140 0.946925620 C15 C 0.868071170 0.957221970 0.922146320 C16 C 0.847851430 0.751364930 0.878650880 C17 C 0.991434830 0.695416050 0.836227650 C18 C 1.095660010 0.923598260 0.905383450 C19 C 1.018230750 0.858081410 0.907705380 C20 C 1.059692720 1.007183950 0.911472100 C21 C 1.107969170 1.160053810 0.914952660 C22 C 0.983375970 1.178461110 0.924128670 C23 C 0.731166300 0.626351710 0.756767380 C24 C 0.855760810 0.607933290 0.747595340 C25 C 1.033898910 0.542082110 1.052721650 C26 C 0.909301300 0.560485370 1.061894520 N1 N 0.854559030 0.612840170 1.036111740 N2 N 1.074883130 0.580286150 1.019887920 N3 N 0.913915010 1.108083070 0.925697930 N4 N 1.134237100 1.075533100 0.909467640 N5 N 0.711788720 0.665593720 0.791574660 N6 N 0.932111540 0.633043720 0.775351460 O1 O 0.949168480 1.249583750 0.929551610 O2 O 1.177564700 1.215839340 0.912737720 O3 O 0.655927010 0.607670860 0.734958070 O4 O 0.884323610 0.573898220 0.718146840 O5 O 1.091431170 0.497304040 1.072907360 O6 O 0.863023380 0.531032730 1.089720360 H1 H 0.743237300 0.807846830 0.923956960 H2 H 0.749486050 0.714475350 0.985827000 H3 H 1.153166580 0.654825760 0.956100340 H4 H 0.675540220 0.741768310 0.859190990 H5 H 1.130609600 0.750610250 0.895431310 H6 H 0.780218640 0.970915750 0.928648860 H7 H 1.079227310 0.682123680 0.829466890 H8 H 1.183894830 0.911277090 0.898914920 H9 H 0.629293190 0.677324000 0.797222710 H10 H 1.013881830 0.620494960 0.768906780 H11 H 1.216646050 1.064387020 0.903444610 H12 H 0.832056580 1.121205790 0.931769790 H13 H 0.772508840 0.624387210 1.042530480 H14 H 1.157103250 0.567570510 1.014213710 #END data_TH5_01110 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 39.8101 _cell_length_b 13.5135 _cell_length_c 12.5897 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.090417370 0.555439120 0.515562850 C2 C 0.078473860 0.838651340 0.667548530 C3 C 0.149890040 0.510256930 0.444701440 C4 C 0.183915250 0.494450430 0.467589410 C5 C 0.096575210 0.668834520 0.665676470 C6 C 0.195652820 0.504253200 0.572039170 C7 C 0.066735220 0.828848600 0.563101150 C8 C 0.173377710 0.529875650 0.653709350 C9 C 0.073304610 0.484257510 0.592870030 C10 C 0.069982350 0.738310920 0.509827910 C11 C 0.112140030 0.573582490 0.708870070 C12 C 0.139836390 0.545347060 0.630421070 C13 C 0.035564000 0.355570430 0.649297090 C14 C 0.128077500 0.535524580 0.525782830 C15 C 0.048725430 0.415556350 0.568612910 C16 C 0.084816130 0.659014490 0.561039380 C17 C 0.093471740 0.757926710 0.718837570 C18 C 0.072209510 0.435178240 0.777621710 C19 C 0.085062390 0.494080110 0.697509760 C20 C 0.047299630 0.365377310 0.753747980 C21 C 0.008950130 0.233182600 0.816796980 C22 C -0.003906610 0.222442060 0.702376170 C23 C 0.047520420 1.003428280 0.560150700 C24 C 0.060382610 1.014169680 0.674566910 C25 C 0.253760440 0.462402870 0.516937400 C26 C 0.240902830 0.451672090 0.402515240 N1 N 0.206958630 0.468863520 0.388845070 N2 N 0.229696170 0.487854410 0.591177730 N3 N 0.010764220 0.285177540 0.629154840 N4 N 0.033497050 0.304177790 0.831492800 N5 N 0.051985830 0.911082900 0.515165900 N6 N 0.074722380 0.930069730 0.717497460 O1 O -0.025329850 0.163191500 0.678690750 O2 O -0.001757700 0.182868250 0.888432450 O3 O 0.034456070 1.071229540 0.513334060 O4 O 0.058037890 1.090922970 0.723068910 O5 O 0.282880430 0.449426750 0.539786340 O6 O 0.259311310 0.429765670 0.330032950 H1 H 0.081289910 0.547818570 0.434346240 H2 H 0.141060690 0.502476330 0.363578600 H3 H 0.182721180 0.537276720 0.734295530 H4 H 0.060813020 0.731505930 0.428981590 H5 H 0.121266450 0.581210390 0.790087060 H6 H 0.039466960 0.407372270 0.488015700 H7 H 0.102474010 0.766296610 0.799702480 H8 H 0.081120070 0.442178640 0.858737810 H9 H 0.043387850 0.905126350 0.439755340 H10 H 0.083080650 0.938272250 0.792934540 H11 H 0.041722660 0.310403130 0.907292870 H12 H 0.002037520 0.277247920 0.554102170 H13 H 0.198853610 0.461527110 0.313029650 H14 H 0.238542920 0.494664140 0.666216680 #END data_TH5_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 22.1211 _cell_length_b 12.919 _cell_length_c 20.7354 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.657614340 0.638581030 0.141492890 C2 C 0.678591190 0.577340610 0.344352890 C3 C 0.605897590 0.496509840 0.071660750 C4 C 0.554412420 0.436060630 0.060200710 C5 C 0.619368090 0.625743090 0.251853470 C6 C 0.503311380 0.446936090 0.099602920 C7 C 0.729692560 0.566468580 0.304951960 C8 C 0.503642770 0.518269630 0.150507420 C9 C 0.631369950 0.748020160 0.140263420 C10 C 0.725431700 0.585424920 0.238570470 C11 C 0.563041230 0.658708430 0.214416010 C12 C 0.554647350 0.577618270 0.161480750 C13 C 0.623552070 0.927110270 0.109638260 C14 C 0.605840310 0.566724630 0.122006500 C15 C 0.653046850 0.831366690 0.105376280 C16 C 0.670561390 0.614849040 0.212380920 C17 C 0.623173560 0.607183020 0.317415710 C18 C 0.550796550 0.853133410 0.184226140 C19 C 0.580177740 0.758916950 0.179738690 C20 C 0.572453760 0.937988430 0.149043630 C21 C 0.561999700 1.123093560 0.119314790 C22 C 0.617977000 1.111177910 0.076149690 C23 C 0.793133740 0.516089530 0.398457280 C24 C 0.737152130 0.527990290 0.441619190 C25 C 0.447915670 0.312737050 0.037750870 C26 C 0.503896740 0.300817620 -0.005409510 N1 N 0.552089400 0.364147520 0.010125120 N2 N 0.453100060 0.385212950 0.086452960 N3 N 0.643521960 1.013570120 0.075498120 N4 N 0.544538170 1.034643580 0.151834270 N5 N 0.783892320 0.536631730 0.333800690 N6 N 0.684903590 0.557701140 0.410126430 O1 O 0.637986320 1.182435440 0.045119070 O2 O 0.535367690 1.204272780 0.124236380 O3 O 0.841643850 0.490556810 0.419864920 O4 O 0.739020540 0.512360090 0.498984690 O5 O 0.402735350 0.262054410 0.029425420 O6 O 0.505358570 0.240196870 -0.049689390 H1 H 0.697350020 0.630125380 0.110856230 H2 H 0.645217970 0.487492010 0.040873380 H3 H 0.463848870 0.526084740 0.180724740 H4 H 0.765262090 0.576782300 0.208495690 H5 H 0.523308300 0.667162700 0.245056890 H6 H 0.692566820 0.823770220 0.074731040 H7 H 0.583888690 0.615380720 0.348343470 H8 H 0.511205600 0.862378880 0.214589930 H9 H 0.821186670 0.528465030 0.305960570 H10 H 0.648392200 0.565229090 0.439190690 H11 H 0.507585060 1.043685000 0.180084510 H12 H 0.680372970 1.006903490 0.046842770 H13 H 0.588653750 0.355416580 -0.018732220 H14 H 0.415858240 0.392196660 0.114497560 #END data_TH5_01112 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 18.4845 _cell_length_b 11.907 _cell_length_c 29.8039 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.910231820 0.313234840 0.815771180 C2 C 0.925636020 0.671597960 0.799131920 C3 C 1.029204300 0.197357480 0.809559750 C4 C 1.098990410 0.177002970 0.826021530 C5 C 0.939947190 0.502141350 0.842163760 C6 C 1.125678230 0.239884150 0.862176530 C7 C 0.898945950 0.608718770 0.762977640 C8 C 1.082608820 0.323187700 0.881906560 C9 C 0.864408060 0.300889960 0.858180440 C10 C 0.892792350 0.491770230 0.766561920 C11 C 0.959623100 0.429611530 0.882683600 C12 C 1.013796190 0.342731350 0.865448740 C13 C 0.766787850 0.234280390 0.904443060 C14 C 0.987059590 0.279734920 0.829228980 C15 C 0.802667430 0.236421570 0.863036240 C16 C 0.913210550 0.439147940 0.805943790 C17 C 0.946200110 0.617597760 0.838910310 C18 C 0.856064820 0.362257250 0.935382110 C19 C 0.891142310 0.363888000 0.894400560 C20 C 0.793472190 0.297167140 0.940597180 C21 C 0.694102730 0.231441400 0.989976490 C22 C 0.664869720 0.162554860 0.950370700 C23 C 0.882929870 0.780451990 0.716932480 C24 C 0.912174470 0.849333690 0.756537140 C25 C 1.242311310 0.136956150 0.860553620 C26 C 1.213077840 0.068078400 0.820944860 N1 N 1.143702420 0.094994920 0.807420700 N2 N 1.195401200 0.216805220 0.877457220 N3 N 0.704362390 0.170729040 0.911137840 N4 N 0.756052560 0.292553710 0.981173340 N5 N 0.879135840 0.665923380 0.724052570 N6 N 0.930831950 0.787729810 0.794089560 O1 O 0.611133010 0.105484860 0.953549630 O2 O 0.664727750 0.231745620 1.026153340 O3 O 0.864651980 0.823909900 0.682136600 O4 O 0.918269500 0.950176910 0.754735120 O5 O 1.302130160 0.121930630 0.875662500 O6 O 1.248543950 -0.004323920 0.803051240 H1 H 0.889478960 0.264342610 0.787657770 H2 H 1.009059320 0.148205240 0.781558000 H3 H 1.103784210 0.371392300 0.909878810 H4 H 0.872067750 0.443875230 0.738375740 H5 H 0.980374790 0.478511440 0.910795230 H6 H 0.781561270 0.187433380 0.835261760 H7 H 0.966792330 0.667055250 0.866700380 H8 H 0.876271440 0.410633120 0.963581970 H9 H 0.859764330 0.621638170 0.697660460 H10 H 0.950013550 0.834257420 0.819913110 H11 H 0.774676890 0.337520080 1.007588590 H12 H 0.684442510 0.124881260 0.885335140 H13 H 1.125176220 0.048916860 0.781286180 H14 H 1.215416870 0.261534290 0.903543310 #END data_TH5_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 13.7632 _cell_length_b 19.2001 _cell_length_c 25.3718 _cell_angle_alpha 90.0 _cell_angle_beta 129.564 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.234996850 0.820207150 0.852834640 C2 C 0.219450510 0.597039250 0.862620020 C3 C 0.432737570 0.883285880 0.958663050 C4 C 0.563947570 0.891413260 1.002776860 C5 C 0.294776080 0.702042770 0.847633230 C6 C 0.636734060 0.851672720 0.992972220 C7 C 0.146660820 0.636778720 0.872422210 C8 C 0.578387190 0.803761890 0.939044990 C9 C 0.199899460 0.832283810 0.782993610 C10 C 0.148177650 0.709634570 0.869778250 C11 C 0.369703190 0.746657810 0.834688900 C12 C 0.448836110 0.796067320 0.895747850 C13 C 0.087207810 0.881684320 0.670775420 C14 C 0.375917840 0.835880720 0.905569390 C15 C 0.107636000 0.876648220 0.732263920 C16 C 0.221857320 0.741854270 0.857454770 C17 C 0.293834240 0.630112020 0.850161670 C18 C 0.253272690 0.797121310 0.712640610 C19 C 0.272814090 0.792469590 0.773169820 C20 C 0.159987390 0.841940570 0.660968400 C21 C 0.047245420 0.891006730 0.544842380 C22 C -0.032484560 0.934542430 0.555584590 C23 C 0.065587750 0.530402020 0.888314010 C24 C 0.145336070 0.486868490 0.877582230 C25 C 0.833961160 0.907039550 1.092725260 C26 C 0.754227050 0.950569760 1.103469060 N1 N 0.625943060 0.938439130 1.057078940 N2 N 0.766941120 0.861455690 1.038087150 N3 N -0.004543390 0.925582330 0.618002270 N4 N 0.136438570 0.848590580 0.599003730 N5 N 0.074076540 0.601695420 0.884673490 N6 N 0.215070960 0.524714570 0.865679360 O1 O -0.113688060 0.973718840 0.512300260 O2 O 0.032480860 0.893922460 0.492613700 O3 O 0.000313960 0.503828780 0.899144740 O4 O 0.146515040 0.424026800 0.879480370 O5 O 0.947182620 0.912536900 1.129644050 O6 O 0.801020270 0.992328610 1.149343170 H1 H 0.178397760 0.851106850 0.860457670 H2 H 0.377257910 0.914306630 0.966699000 H3 H 0.635597960 0.773253550 0.931903970 H4 H 0.091486840 0.739913530 0.877437610 H5 H 0.426298170 0.715753400 0.827066010 H6 H 0.050777440 0.907641840 0.739339040 H7 H 0.349830420 0.598864930 0.842639620 H8 H 0.309091870 0.766581960 0.704532080 H9 H 0.021010040 0.629697650 0.891848010 H10 H 0.267140610 0.495322900 0.858702020 H11 H 0.188251840 0.820220560 0.591179150 H12 H -0.057853710 0.954606310 0.624338570 H13 H 0.574629480 0.967497660 1.064809860 H14 H 0.820750240 0.833124780 1.031653510 #END data_TH5_01114 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 10.4699 _cell_length_b 12.2084 _cell_length_c 21.587 _cell_angle_alpha 85.1655 _cell_angle_beta 128.885 _cell_angle_gamma 98.643 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.664843920 0.781918830 0.875370130 C2 C 0.609206660 0.900680250 0.667024810 C3 C 0.733116160 0.929198610 0.975863440 C4 C 0.685435780 1.019752650 0.989506540 C5 C 0.510659060 0.862502150 0.742620270 C6 C 0.536929530 1.060553120 0.927473440 C7 C 0.757709620 0.859876720 0.729055680 C8 C 0.435951270 1.010844540 0.851732030 C9 C 0.513271890 0.695448000 0.841427220 C10 C 0.782420630 0.820186430 0.798251900 C11 C 0.390001240 0.857428940 0.760563670 C12 C 0.483948790 0.921508810 0.838783050 C13 C 0.361889050 0.518169450 0.828354730 C14 C 0.632721850 0.880633190 0.900928700 C15 C 0.512483880 0.587158740 0.865967690 C16 C 0.659431920 0.821627320 0.804764190 C17 C 0.485251200 0.901835820 0.674121590 C18 C 0.215320070 0.668795980 0.741832190 C19 C 0.364496880 0.736320450 0.779279820 C20 C 0.213383820 0.558966550 0.766318150 C21 C 0.050392210 0.378147900 0.749946370 C22 C 0.213073900 0.333455270 0.817902890 C23 C 0.866226690 0.897297570 0.654028790 C24 C 0.703551390 0.942006350 0.586078420 C25 C 0.584340530 1.205885100 1.015868390 C26 C 0.747029980 1.161195150 1.083821610 N1 N 0.782049440 1.071750770 1.063886490 N2 N 0.494374620 1.150788500 0.943720040 N3 N 0.354146880 0.408398190 0.850768770 N4 N 0.066470470 0.487427350 0.730592440 N5 N 0.877609470 0.860296660 0.719442810 N6 N 0.589934030 0.939329380 0.599277890 O1 O 0.216463550 0.239368780 0.840670270 O2 O -0.081751230 0.321301400 0.716108380 O3 O 0.975864100 0.894916460 0.650128190 O4 O 0.677667550 0.976885950 0.525570830 O5 O 0.539095570 1.283726850 1.025277440 O6 O 0.837336070 1.201811190 1.149842930 H1 H 0.780318480 0.750192580 0.923603830 H2 H 0.848316270 0.898252650 1.024292190 H3 H 0.321236970 1.043070720 0.804119870 H4 H 0.897834430 0.788779510 0.845923400 H5 H 0.274530550 0.889156100 0.712326330 H6 H 0.626747060 0.554760960 0.913930930 H7 H 0.370743630 0.933593880 0.625752460 H8 H 0.099664760 0.699560900 0.693748270 H9 H 0.985497000 0.831079110 0.763735490 H10 H 0.483347360 0.969050990 0.553984080 H11 H -0.041773680 0.515714400 0.685710010 H12 H 0.460386210 0.377759630 0.895477170 H13 H 0.889653020 1.043220080 1.109266900 H14 H 0.387487310 1.181177240 0.899511500 #END data_TH5_01115 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 16.9031 _cell_length_b 16.9031 _cell_length_c 38.1094 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.353817820 0.334166480 0.583201320 C2 C 0.179217490 0.372288230 0.663693640 C3 C 0.306293350 0.271054450 0.524579420 C4 C 0.256790650 0.276316810 0.495178580 C5 C 0.243422120 0.406552260 0.609452480 C6 C 0.205765070 0.341115170 0.491327130 C7 C 0.230244060 0.307491980 0.667546000 C8 C 0.204187060 0.400717470 0.516872950 C9 C 0.397583510 0.413234490 0.581720230 C10 C 0.288181040 0.292304730 0.642125300 C11 C 0.259383530 0.454089870 0.576073850 C12 C 0.253238570 0.395055380 0.545809390 C13 C 0.509303400 0.501383200 0.581987270 C14 C 0.304357550 0.330140680 0.549667440 C15 C 0.478485470 0.424531940 0.583777810 C16 C 0.294539770 0.341637800 0.613311290 C17 C 0.186073220 0.421969000 0.634416850 C18 C 0.376382700 0.554196300 0.576074890 C19 C 0.346465780 0.478150680 0.577863120 C20 C 0.458278240 0.566182120 0.578138320 C21 C 0.571047340 0.660074350 0.578229300 C22 C 0.626943020 0.589090110 0.582446960 C23 C 0.166462520 0.269150730 0.723641280 C24 C 0.110559310 0.340129230 0.719419520 C25 C 0.154328920 0.288655140 0.434986210 C26 C 0.210221030 0.217667850 0.439206780 N1 N 0.256397550 0.218401760 0.469128670 N2 N 0.157552960 0.343923920 0.461668010 N3 N 0.590354330 0.516057330 0.583929050 N4 N 0.491510470 0.641582810 0.576474380 N5 N 0.221303260 0.259642070 0.697081220 N6 N 0.122462620 0.385164950 0.689620330 O1 O 0.697796810 0.597015040 0.584318780 O2 O 0.595334810 0.727135180 0.576581120 O3 O 0.162414310 0.225034970 0.748488640 O4 O 0.059930390 0.355141960 0.740747250 O5 O 0.110796700 0.295276460 0.410045000 O6 O 0.213248780 0.165142910 0.417783700 H1 H 0.393493770 0.283781330 0.586197060 H2 H 0.345575650 0.220646980 0.527309500 H3 H 0.164467740 0.450629130 0.513640820 H4 H 0.327383560 0.241985920 0.645356740 H5 H 0.219705110 0.504473840 0.573080660 H6 H 0.518499130 0.374775950 0.586758580 H7 H 0.146279060 0.471973090 0.631685490 H8 H 0.337397870 0.604763330 0.573097150 H9 H 0.257728640 0.212626120 0.700222820 H10 H 0.085188070 0.431729090 0.687196390 H11 H 0.455404680 0.688960020 0.573694990 H12 H 0.627941630 0.469848160 0.586712970 H13 H 0.292920990 0.171245660 0.471551430 H14 H 0.120388410 0.390357820 0.458525810 #END data_TH5_01116 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.3519 _cell_length_b 21.1404 _cell_length_c 40.6739 _cell_angle_alpha 90.0 _cell_angle_beta 148.96 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.948316730 0.316896050 0.975117100 C2 C 0.055673470 0.339686910 0.772518490 C3 C 1.117778810 0.202251940 1.018530730 C4 C 1.222839260 0.141630490 1.024892230 C5 C 0.662543460 0.313289520 0.876992130 C6 C 1.271536940 0.128282270 0.998981280 C7 C 0.006976190 0.353037320 0.798428910 C8 C 1.215214670 0.175540860 0.966680140 C9 C 1.230454470 0.358412990 1.002833050 C10 C 0.288580270 0.346413680 0.864088890 C11 C 1.038438090 0.292192670 0.927162480 C12 C 1.111539550 0.235243100 0.960617710 C13 C 1.677120340 0.439015310 1.068936480 C14 C 1.062760830 0.248615790 0.986576640 C15 C 1.427546670 0.405046230 1.048562360 C16 C 0.613756830 0.326662550 0.902949330 C17 C 0.386029270 0.319699660 0.812239810 C18 C 1.524968420 0.378341750 0.996709540 C19 C 1.279232640 0.345042510 0.976873730 C20 C 1.725802530 0.425670600 1.043022740 C21 C 2.188516000 0.508122730 1.109952230 C22 C 2.135177680 0.522742850 1.138337930 C23 C -0.620835410 0.380885780 0.691953630 C24 C -0.567497640 0.366255120 0.663568480 C25 C 1.438718100 0.017374060 1.037246880 C26 C 1.385344110 0.031995250 1.065626880 N1 N 1.281803490 0.093191320 1.056628590 N2 N 1.376131820 0.067333330 1.006434770 N3 N 1.882650890 0.486483390 1.114887300 N4 N 1.976945510 0.460634210 1.064686580 N5 N -0.326096150 0.372782510 0.757143020 N6 N -0.231755480 0.346926430 0.706951840 O1 O 2.303054430 0.563144170 1.178307490 O2 O 2.400872080 0.536336050 1.126281540 O3 O -0.901313580 0.398223810 0.659303350 O4 O -0.803548600 0.371396350 0.607268920 O5 O 1.528926550 -0.034254090 1.041719950 O6 O 1.431049590 -0.007453250 1.093738720 H1 H 0.910444190 0.327276460 0.995263480 H2 H 1.080829290 0.212093080 1.038766770 H3 H 1.253642190 0.164714650 0.946797860 H4 H 0.248083970 0.356867860 0.883664710 H5 H 1.076284250 0.281813920 0.907011510 H6 H 1.391917290 0.415747660 1.068926870 H7 H 0.420933780 0.309489290 0.791700970 H8 H 1.564705380 0.368383140 0.976953040 H9 H -0.365273110 0.382600690 0.775162880 H10 H -0.200604020 0.337458110 0.687549870 H11 H 2.015073710 0.451529860 1.046414040 H12 H 1.850436960 0.496657610 1.134035210 H13 H 1.247646010 0.102118720 1.075585360 H14 H 1.412347660 0.056983670 0.987976110 #END data_TH5_01117 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 53.6148 _cell_length_b 11.4851 _cell_length_c 14.1691 _cell_angle_alpha 90.0 _cell_angle_beta 127.448 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.162177290 0.779533270 0.847746300 C2 C 0.193987050 0.614476240 0.665413610 C3 C 0.163616590 1.005957610 0.857349870 C4 C 0.153351370 1.111625830 0.795094960 C5 C 0.155539400 0.718712900 0.668285570 C6 C 0.132923380 1.111746610 0.670492430 C7 C 0.214414600 0.614351220 0.790014900 C8 C 0.122740070 1.006199650 0.608014730 C9 C 0.131062910 0.717978420 0.796475040 C10 C 0.205262590 0.666851150 0.853888370 C11 C 0.124371110 0.779755640 0.617142140 C12 C 0.132987220 0.902306200 0.670158900 C13 C 0.092705940 0.612710790 0.799125750 C14 C 0.153451610 0.902185240 0.794986700 C15 C 0.122262020 0.665732880 0.860097600 C16 C 0.176004120 0.718590290 0.793112090 C17 C 0.164384940 0.667098930 0.604549700 C18 C 0.081386230 0.665962270 0.610765350 C19 C 0.110598290 0.718095260 0.671646980 C20 C 0.072278760 0.612823920 0.674523790 C21 C 0.031784370 0.504335340 0.671424590 C22 C 0.054161950 0.504207750 0.807920670 C23 C 0.254999180 0.506876900 0.792886380 C24 C 0.232622450 0.507023220 0.656388540 C25 C 0.131871580 1.327639330 0.664772230 C26 C 0.154251650 1.327506820 0.801269480 N1 N 0.162884200 1.218649040 0.853592430 N2 N 0.123312910 1.218883770 0.612220630 N3 N 0.082676510 0.558838450 0.858923810 N4 N 0.043106470 0.559053800 0.617550830 N5 N 0.243634120 0.561000040 0.846872740 N6 N 0.204062210 0.561233080 0.605503790 O1 O 0.047165420 0.459350490 0.865954200 O2 O 0.006142860 0.459602730 0.615742720 O3 O 0.280674210 0.462428250 0.848476330 O4 O 0.239656260 0.462709370 0.598258330 O5 O 0.122524090 1.416837260 0.608004890 O6 O 0.163552430 1.416594390 0.858222960 H1 H 0.178061830 0.779436530 0.944633650 H2 H 0.179428820 1.006828110 0.953806430 H3 H 0.106926800 1.007258240 0.511560230 H4 H 0.221253310 0.666277660 0.950330070 H5 H 0.108488180 0.779846940 0.520254670 H6 H 0.137898430 0.665160660 0.956566030 H7 H 0.148748260 0.666710640 0.508080410 H8 H 0.065397060 0.665563790 0.514322350 H9 H 0.258639310 0.560215400 0.936832170 H10 H 0.189565180 0.560637520 0.515504900 H11 H 0.028100500 0.558442590 0.527589850 H12 H 0.097174530 0.558051410 0.948921290 H13 H 0.177639130 1.219950150 0.943572900 H14 H 0.108561590 1.220360850 0.522242720 #END data_TH5_01118 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.8668 _cell_length_b 13.8277 _cell_length_c 21.5598 _cell_angle_alpha 90.0 _cell_angle_beta 126.4669 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.868249040 0.299508760 0.730682840 C2 C 0.734456410 0.054911730 0.795345400 C3 C 0.727004380 0.338937680 0.584348580 C4 C 0.597733570 0.363554020 0.515589710 C5 C 0.712318320 0.219683320 0.753696790 C6 C 0.479374810 0.375210130 0.514644390 C7 C 0.852817070 0.043255850 0.796293620 C8 C 0.490162180 0.362259190 0.582456210 C9 C 0.886421220 0.379076400 0.785186900 C10 C 0.900950690 0.120498760 0.775765890 C11 C 0.649200830 0.321079770 0.728933900 C12 C 0.618148010 0.337964980 0.650066030 C13 C 1.003195770 0.506549370 0.878996460 C14 C 0.736721300 0.326289730 0.651013390 C15 C 1.003498270 0.436444920 0.832165270 C16 C 0.830890890 0.208005930 0.754644840 C17 C 0.664101960 0.143823670 0.773870130 C18 C 0.766666940 0.459762990 0.830280930 C19 C 0.767850640 0.390751640 0.784242340 C20 C 0.884841840 0.518201460 0.878055630 C21 C 0.999663230 0.650148680 0.974700130 C22 C 1.129316760 0.637381930 0.975732830 C23 C 0.881194800 -0.127127440 0.839285390 C24 C 0.751525860 -0.114361510 0.838239810 C25 C 0.330560830 0.414138200 0.375003170 C26 C 0.460216100 0.401361740 0.376037530 N1 N 0.582184290 0.377128440 0.446793720 N2 N 0.352906490 0.399706300 0.444961720 N3 N 1.118410470 0.566256470 0.927399010 N4 N 0.889142790 0.588825640 0.925578570 N5 N 0.919540020 -0.046443800 0.818030750 N6 N 0.690267290 -0.023862410 0.816200570 O1 O 1.233071360 0.686315520 1.016090810 O2 O 0.995393220 0.709729580 1.014187280 O3 O 0.944605170 -0.202565200 0.857463340 O4 O 0.706895170 -0.179166820 0.855537350 O5 O 0.217427040 0.435277750 0.316926360 O6 O 0.455099850 0.411847020 0.318820740 H1 H 0.960282930 0.290443560 0.731419510 H2 H 0.817988280 0.330089150 0.584457610 H3 H 0.397899460 0.371451960 0.581100060 H4 H 0.992673840 0.110715670 0.776689220 H5 H 0.557168590 0.330137840 0.728199660 H6 H 1.095655390 0.428011700 0.833325460 H7 H 0.572582640 0.152088550 0.773331450 H8 H 0.675586630 0.469368570 0.829985260 H9 H 1.005162140 -0.055949760 0.818994450 H10 H 0.604937740 -0.016535440 0.815788790 H11 H 0.804447700 0.598088250 0.925518280 H12 H 1.204656380 0.558681900 0.928704480 H13 H 0.666729490 0.368943670 0.446576140 H14 H 0.266513300 0.408367370 0.443379800 #END data_TH5_01119 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.7541 _cell_length_b 34.5855 _cell_length_c 10.9782 _cell_angle_alpha 90.0 _cell_angle_beta 93.7356 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.190663440 0.862797860 0.814558890 C2 C -0.305954180 0.811512910 0.719815980 C3 C 0.267905600 0.926057030 0.701805840 C4 C 0.226168260 0.964668120 0.674789250 C5 C -0.123347480 0.859172350 0.822560890 C6 C 0.081003390 0.981676420 0.722565540 C7 C -0.160791090 0.794503680 0.672043140 C8 C -0.022578600 0.960091120 0.797405030 C9 C 0.200094950 0.862957030 0.954073250 C10 C 0.004011560 0.810014200 0.699913450 C11 C -0.077997130 0.894274970 0.902978890 C12 C 0.019543050 0.922000680 0.823604700 C13 C 0.321321390 0.850903260 1.157811710 C14 C 0.164972340 0.904961870 0.775744060 C15 C 0.332786490 0.848476880 1.031187480 C16 C 0.022077820 0.842133020 0.774699440 C17 C -0.286472970 0.844050670 0.795513380 C18 C 0.042301060 0.882506860 1.126790680 C19 C 0.054664860 0.879994760 1.001936720 C20 C 0.176152280 0.867908980 1.205588720 C21 C 0.294322930 0.856284400 1.417830550 C22 C 0.453346600 0.837654110 1.365492820 C23 C -0.342221180 0.744575690 0.563921250 C24 C -0.501245820 0.763211030 0.616246090 C25 C 0.137259500 1.044012850 0.620709270 C26 C 0.296274210 1.025379910 0.568364310 N1 N 0.325531420 0.987215210 0.600755030 N2 N 0.044326100 1.020162570 0.693301920 N3 N 0.451389720 0.836764380 1.239566530 N4 N 0.170171900 0.869705710 1.332117570 N5 N -0.186201900 0.762174770 0.597149110 N6 N -0.467400260 0.795121780 0.689700020 O1 O 0.571241100 0.824756910 1.430389450 O2 O 0.279747760 0.858914400 1.526329510 O3 O -0.353750670 0.716529380 0.498433710 O4 O -0.645264980 0.750693310 0.594339830 O5 O 0.097080680 1.077175820 0.599486930 O6 O 0.388566430 1.043017890 0.503521180 H1 H 0.303537390 0.849571730 0.777409480 H2 H 0.380563940 0.913165930 0.664360300 H3 H -0.134670940 0.973532150 0.833921470 H4 H 0.115541590 0.796628420 0.662455260 H5 H -0.190879100 0.907498800 0.940124470 H6 H 0.445722090 0.835257010 0.995140530 H7 H -0.399687090 0.856997100 0.832026120 H8 H -0.069518600 0.895615080 1.164712800 H9 H -0.082582570 0.749575480 0.561975570 H10 H -0.573436490 0.807090540 0.723516430 H11 H 0.066148750 0.881907810 1.367969440 H12 H 0.557019480 0.824401370 1.206415080 H13 H 0.430750860 0.975326900 0.565569680 H14 H -0.060098480 1.032840490 0.727128870 #END data_TH5_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 12.7165 _cell_length_b 38.9937 _cell_length_c 15.8986 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.092979600 0.098660580 0.310262570 C2 C 0.376720170 0.158747010 0.320440240 C3 C 0.081380110 0.051128610 0.195703530 C4 C 0.123596870 0.020913070 0.162004090 C5 C 0.277761870 0.107317230 0.347179100 C6 C 0.212504010 0.005882510 0.198859970 C7 C 0.287813410 0.173778150 0.283587300 C8 C 0.259289140 0.021052330 0.269451990 C9 C 0.075405630 0.088535330 0.402077880 C10 C 0.193373830 0.155375770 0.278604370 C11 C 0.257522320 0.070843710 0.378472470 C12 C 0.217116980 0.050873780 0.302306290 C13 C -0.018998040 0.082130390 0.532244230 C14 C 0.128047830 0.065931100 0.265384810 C15 C -0.015855220 0.092875480 0.448178380 C16 C 0.188694960 0.122375150 0.310257740 C17 C 0.371283920 0.125297440 0.352352160 C18 C 0.162052600 0.062802470 0.521931730 C19 C 0.164474590 0.073478720 0.439001860 C20 C 0.069910560 0.067102080 0.569102320 C21 C -0.023239970 0.059793110 0.704994870 C22 C -0.120634310 0.076257110 0.664619300 C23 C 0.385650680 0.227497550 0.254317330 C24 C 0.483048680 0.211030180 0.294681850 C25 C 0.212095780 -0.041218870 0.094006740 C26 C 0.114706340 -0.024751920 0.053628550 N1 N 0.079628050 0.004948720 0.091856940 N2 N 0.251854210 -0.024167280 0.163250420 N3 N -0.108964580 0.085904550 0.581505690 N4 N 0.063266310 0.056793630 0.652906170 N5 N 0.296790850 0.207108850 0.252664930 N6 N 0.469012390 0.177992730 0.324060600 O1 O -0.201418840 0.080394700 0.703188670 O2 O -0.022890480 0.050208920 0.777196530 O3 O 0.387225090 0.256243960 0.226152820 O4 O 0.565771350 0.226055480 0.300136810 O5 O 0.250762270 -0.067225740 0.066790910 O6 O 0.072240480 -0.037037620 -0.007233090 H1 H 0.023848810 0.110348760 0.281605230 H2 H 0.012533730 0.062556080 0.166698870 H3 H 0.328093050 0.009210120 0.297504760 H4 H 0.125007270 0.167248040 0.249950360 H5 H 0.326657320 0.059157930 0.407129210 H6 H -0.085115280 0.104479640 0.420245250 H7 H 0.440563010 0.113899180 0.380760880 H8 H 0.230443380 0.051139960 0.551063250 H9 H 0.233242020 0.218304150 0.225878830 H10 H 0.533870860 0.167477700 0.350494470 H11 H 0.126842210 0.045897280 0.680384170 H12 H -0.173792110 0.096717000 0.555753560 H13 H 0.015405020 0.015507300 0.064548950 H14 H 0.316028980 -0.035319280 0.189177090 #END data_TH5_01121 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.2747 _cell_length_b 7.4937 _cell_length_c 39.0223 _cell_angle_alpha 90.0 _cell_angle_beta 96.5185 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.060809090 0.539823440 0.343412930 C2 C 0.072843150 0.053911890 0.285799080 C3 C -0.042139200 0.652770040 0.352460390 C4 C -0.094543670 0.618932010 0.365729750 C5 C 0.057873860 0.215053890 0.337354420 C6 C -0.102733380 0.457416130 0.382636360 C7 C 0.081034920 0.215424970 0.268892710 C8 C -0.058528020 0.329567540 0.386290350 C9 C 0.104658850 0.511088300 0.375171700 C10 C 0.077589340 0.377596560 0.286418240 C11 C 0.045652520 0.240901810 0.374701960 C12 C -0.006943570 0.364046390 0.373115770 C13 C 0.185508900 0.578953810 0.417178110 C14 C 0.001261370 0.525855780 0.356179210 C15 C 0.148835520 0.625502240 0.387542890 C16 C 0.066079030 0.376859370 0.320417320 C17 C 0.061198130 0.054393600 0.320249590 C18 C 0.132452490 0.302297190 0.421371570 C19 C 0.096455940 0.349277280 0.392108320 C20 C 0.177322140 0.417433280 0.434083470 C21 C 0.260271880 0.479836650 0.478175580 C22 C 0.269241420 0.656772510 0.459655770 C23 C 0.096861230 0.056879470 0.214961260 C24 C 0.087882050 -0.120053620 0.233480770 C25 C -0.201876920 0.545775920 0.393262880 C26 C -0.192907000 0.722704480 0.374739880 N1 N -0.139686640 0.742266290 0.362679540 N2 N -0.155551970 0.429387410 0.395429400 N3 N 0.230684380 0.689410080 0.430725260 N4 N 0.214826660 0.376516980 0.463472680 N5 N 0.092522500 0.208642170 0.234619860 N6 N 0.076659040 -0.104230690 0.267370580 O1 O 0.307392480 0.759422870 0.469813940 O2 O 0.290943760 0.435095350 0.503766110 O3 O 0.106982190 0.061933610 0.185312280 O4 O 0.090515080 -0.262405810 0.219259740 O5 O -0.246395890 0.511719950 0.405025000 O6 O -0.229954980 0.836046730 0.371066670 H1 H 0.067178200 0.665411370 0.330266310 H2 H -0.036239730 0.778231810 0.339417760 H3 H -0.065309580 0.204965250 0.399421170 H4 H 0.083997650 0.501883110 0.273092980 H5 H 0.039284530 0.115306610 0.387846370 H6 H 0.155545250 0.750850060 0.374649590 H7 H 0.054928310 -0.071379640 0.333099960 H8 H 0.126487700 0.177574140 0.434651130 H9 H 0.098539690 0.324209090 0.222070620 H10 H 0.070840540 -0.221931160 0.279238220 H11 H 0.209449010 0.260332410 0.475959970 H12 H 0.237134920 0.806493970 0.418794140 H13 H -0.134410840 0.859508420 0.350529320 H14 H -0.162102480 0.313367800 0.407700380 #END data_TH5_01122 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 31.7824 _cell_length_b 12.8296 _cell_length_c 14.1333 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.353094090 0.198355460 0.466147360 C2 C 0.486199910 0.260469370 0.462055300 C3 C 0.303518380 0.338919650 0.394007980 C4 C 0.291835470 0.397168250 0.314361120 C5 C 0.421453360 0.208998610 0.387326060 C6 C 0.313185330 0.383495720 0.228461480 C7 C 0.464850900 0.274138460 0.547955310 C8 C 0.346241170 0.311562880 0.222119710 C9 C 0.350222470 0.086864390 0.428549880 C10 C 0.421507440 0.255036320 0.553309640 C11 C 0.392607190 0.173051490 0.307172010 C12 C 0.357568650 0.254398940 0.301074140 C13 C 0.329862610 -0.093705060 0.426541620 C14 C 0.336179630 0.268094680 0.387128530 C15 C 0.329451970 0.004183110 0.470507990 C16 C 0.400065480 0.222694780 0.473380690 C17 C 0.464229020 0.227681060 0.381416390 C18 C 0.372177210 -0.023180420 0.298626380 C19 C 0.371612200 0.073165520 0.342496560 C20 C 0.351214750 -0.107380190 0.340645760 C21 C 0.331223750 -0.294141260 0.334550050 C22 C 0.307834670 -0.279161620 0.428647030 C23 C 0.530593290 0.327811140 0.629010650 C24 C 0.553979950 0.312846280 0.534907130 C25 C 0.268483800 0.515924940 0.149441890 C26 C 0.245098080 0.530908560 0.243543780 N1 N 0.259153130 0.469580290 0.317449880 N2 N 0.300511020 0.443096590 0.151050980 N3 N 0.309438370 -0.179609400 0.465803070 N4 N 0.350802090 -0.206100920 0.299411570 N5 N 0.487960490 0.306853330 0.626372230 N6 N 0.529317070 0.280365680 0.459974750 O1 O 0.289417920 -0.349771420 0.467021120 O2 O 0.332286310 -0.377225650 0.294523000 O3 O 0.548418840 0.355925130 0.699989270 O4 O 0.591288420 0.328504930 0.527482540 O5 O 0.259354790 0.564655880 0.079313670 O6 O 0.216488390 0.592130660 0.251817970 H1 H 0.336494010 0.208986050 0.532941790 H2 H 0.286786250 0.350095350 0.460167980 H3 H 0.362564360 0.301575250 0.155289910 H4 H 0.405279020 0.265858300 0.620149130 H5 H 0.409210230 0.162422400 0.240381110 H6 H 0.312829240 0.013937930 0.536992030 H7 H 0.481054450 0.217332250 0.315265130 H8 H 0.388612880 -0.034597820 0.232125340 H9 H 0.472972480 0.317060170 0.688898750 H10 H 0.545161870 0.270838120 0.398436000 H11 H 0.366084370 -0.217171980 0.237368080 H12 H 0.293886890 -0.170932660 0.527822170 H13 H 0.243445900 0.480320780 0.379002610 H14 H 0.315635000 0.434082560 0.088538740 #END data_TH5_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,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 11.5315 _cell_length_b 22.4701 _cell_length_c 10.3766 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.449173060 0.031821410 0.357942930 C2 C 0.182533330 -0.032080030 0.102626330 C3 C 0.647635370 0.060689470 0.256139560 C4 C 0.708206350 0.096711490 0.168849800 C5 C 0.296980810 0.046144440 0.196791710 C6 C 0.648478820 0.138843880 0.094549070 C7 C 0.242256780 -0.074212220 0.176929190 C8 C 0.528117780 0.144996990 0.107457480 C9 C 0.385802240 0.078125220 0.439721490 C10 C 0.329888820 -0.055877260 0.261633570 C11 C 0.338633110 0.109796010 0.220432830 C12 C 0.469012370 0.109262220 0.193834290 C13 C 0.320777340 0.126707120 0.633238670 C14 C 0.528848220 0.067054520 0.268271220 C15 C 0.383434840 0.081142250 0.572813910 C16 C 0.356814320 0.003936070 0.271226720 C17 C 0.210374780 0.028433160 0.112948660 C18 C 0.263907670 0.165446580 0.424138680 C19 C 0.325962830 0.120332720 0.365287040 C20 C 0.261043100 0.168837080 0.558939370 C21 C 0.191233490 0.220889270 0.754931870 C22 C 0.256666350 0.174736430 0.836323610 C23 C 0.127063430 -0.156815460 0.083363590 C24 C 0.061645060 -0.110661260 0.001957730 C25 C 0.830557380 0.171372970 -0.011437850 C26 C 0.895985170 0.125215200 0.069948480 N1 N 0.827918260 0.092108190 0.152857990 N2 N 0.712218420 0.173723630 0.008925480 N3 N 0.315550200 0.131784830 0.767025950 N4 N 0.199832330 0.213395560 0.623096720 N5 N 0.211700140 -0.133928530 0.163565650 N6 N 0.096000870 -0.052312500 0.019639590 O1 O 0.256269580 0.176173140 0.952621690 O2 O 0.136341390 0.260782220 0.803421250 O3 O 0.105562620 -0.209318300 0.077187310 O4 O -0.014347470 -0.124712350 -0.072051500 O5 O 0.879657440 0.203190540 -0.087666490 O6 O 0.999593930 0.118572770 0.061516250 H1 H 0.495612850 -0.000940470 0.415717200 H2 H 0.694697060 0.028212220 0.313201870 H3 H 0.482708750 0.177747520 0.049481150 H4 H 0.375596710 -0.088852780 0.318714940 H5 H 0.292187580 0.142554440 0.162655080 H6 H 0.429376610 0.048752460 0.631220990 H7 H 0.163610680 0.060688180 0.054999770 H8 H 0.217366270 0.198282700 0.367513740 H9 H 0.254067380 -0.164870760 0.216603300 H10 H 0.052117960 -0.022404380 -0.034643200 H11 H 0.156270120 0.244142580 0.570725970 H12 H 0.358248500 0.101680440 0.821963040 H13 H 0.872236110 0.061873160 0.205840000 H14 H 0.670277340 0.204343800 -0.045392020 #END data_TH5_01124 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 60.8319 _cell_length_b 14.9776 _cell_length_c 12.2973 _cell_angle_alpha 90.0 _cell_angle_beta 34.805 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.403534030 1.240849280 0.017136350 C2 C 0.366495640 1.511701130 0.114632480 C3 C 0.372722300 1.154433030 0.303995710 C4 C 0.339161590 1.121197960 0.488950970 C5 C 0.357610210 1.352711920 0.139114980 C6 C 0.303331680 1.134372960 0.584461880 C7 C 0.402325870 1.498527140 0.019116360 C8 C 0.301024880 1.180799090 0.495119890 C9 C 0.401287440 1.199628260 -0.087276210 C10 C 0.415796000 1.411759290 -0.016387510 C11 C 0.337223080 1.265233720 0.193899310 C12 C 0.334290460 1.213380050 0.312558640 C13 C 0.423401280 1.119684090 -0.334842400 C14 C 0.370185230 1.200179630 0.216873650 C15 C 0.430167300 1.153405320 -0.257768160 C16 C 0.393504770 1.339513870 0.043430340 C17 C 0.344096820 1.438121870 0.174745290 C18 C 0.358472560 1.179776580 -0.066661960 C19 C 0.365393240 1.212829720 0.008403070 C20 C 0.387572560 1.132864060 -0.239339930 C21 C 0.408688300 1.051068480 -0.490040630 C22 C 0.447937590 1.036633200 -0.594662930 C23 C 0.413165660 1.661794360 -0.010627880 C24 C 0.373912910 1.676226290 0.094023310 C25 C 0.269675060 1.053600330 0.869405130 C26 C 0.308925080 1.039173880 0.764782010 N1 N 0.340105090 1.074646410 0.583265340 N2 N 0.270697570 1.100169280 0.768285020 N3 N 0.451512220 1.072629550 -0.506207820 N4 N 0.382107010 1.098164230 -0.321208410 N5 N 0.423640860 1.573647260 -0.038111020 N6 N 0.354234560 1.599167150 0.146901260 O1 O 0.473712800 0.996588470 -0.743650020 O2 O 0.401762360 1.023036380 -0.551848560 O3 O 0.433288750 1.723457180 -0.064641920 O4 O 0.361331320 1.749912360 0.127217930 O5 O 0.240132370 1.026020210 1.028783050 O6 O 0.312082620 0.999582500 0.837001900 H1 H 0.431394710 1.230606840 -0.057132950 H2 H 0.400315910 1.143868100 0.231309770 H3 H 0.273145870 1.190635540 0.570310180 H4 H 0.443572850 1.402293710 -0.090434350 H5 H 0.309362930 1.275483260 0.268166200 H6 H 0.458004650 1.142834490 -0.332837770 H7 H 0.316401730 1.449052890 0.248565550 H8 H 0.330839290 1.189612560 0.006126280 H9 H 0.449574530 1.565185880 -0.107255810 H10 H 0.328418230 1.609731720 0.215721020 H11 H 0.356380060 1.107148080 -0.253879960 H12 H 0.477533090 1.062587800 -0.576821910 H13 H 0.365772880 1.064620560 0.516107940 H14 H 0.244617870 1.109161950 0.839063900 #END data_TH5_01125 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 21.827 _cell_length_b 11.3622 _cell_length_c 12.3418 _cell_angle_alpha 90.0 _cell_angle_beta 94.719 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.087596300 0.220915100 0.794524370 C2 C 0.243173650 -0.006554790 0.765813950 C3 C 0.083603020 0.416227550 0.683976600 C4 C 0.082112000 0.470613220 0.581894080 C5 C 0.145650270 0.075255770 0.699015540 C6 C 0.082786180 0.402073490 0.487556200 C7 C 0.242499000 0.061980660 0.860153030 C8 C 0.084953970 0.279076960 0.495202440 C9 C 0.032929490 0.136768110 0.779135410 C10 C 0.192987290 0.137571140 0.873733560 C11 C 0.088844620 0.094066420 0.619932230 C12 C 0.086417490 0.226119910 0.596278130 C13 C -0.060941430 0.042634900 0.821180310 C14 C 0.085740840 0.294783500 0.690786360 C15 C -0.013945660 0.124376370 0.847152670 C16 C 0.144974940 0.143917380 0.793523850 C17 C 0.194336820 0.000423320 0.684953550 C18 C -0.012593910 -0.012783210 0.658387380 C19 C 0.033605740 0.068100860 0.684629060 C20 C -0.060265440 -0.025910830 0.726847100 C21 C -0.156996150 -0.126137940 0.765763730 C22 C -0.157735480 -0.051052020 0.869103790 C23 C 0.342986640 -0.019160410 0.933434140 C24 C 0.343728480 -0.094231340 0.830083440 C25 C 0.079095980 0.580108690 0.370899830 C26 C 0.078362430 0.655191530 0.474244210 N1 N 0.079947370 0.592656590 0.570469350 N2 N 0.081254420 0.459886650 0.387723990 N3 N -0.109251300 0.026658640 0.886921930 N4 N -0.107940400 -0.106127940 0.704186280 N5 N 0.292044490 0.052235390 0.938465270 N6 N 0.293348890 -0.080534610 0.755722540 O1 O -0.197997690 -0.059813730 0.930081430 O2 O -0.196647990 -0.197438950 0.740638020 O3 O 0.384179840 -0.022754450 1.004891650 O4 O 0.385543080 -0.160357970 0.815430450 O5 O 0.077882180 0.623696540 0.281542250 O6 O 0.076543850 0.761334150 0.470987550 H1 H 0.087072950 0.274207320 0.867880410 H2 H 0.083062430 0.470093970 0.756502990 H3 H 0.085460400 0.226830530 0.421673760 H4 H 0.192915370 0.190251150 0.947068330 H5 H 0.089372120 0.040769860 0.546579560 H6 H -0.014901110 0.177005240 0.920370980 H7 H 0.195307260 -0.053012250 0.612234070 H8 H -0.012502110 -0.066279420 0.585557810 H9 H 0.292201240 0.101181630 1.007034620 H10 H 0.294481740 -0.130565000 0.688036330 H11 H -0.108076170 -0.156246720 0.636341560 H12 H -0.110359100 0.075528030 0.955326620 H13 H 0.079445960 0.643317730 0.637873610 H14 H 0.081719400 0.411559360 0.318877950 #END data_TH5_01126 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 20.0934 _cell_length_b 20.0934 _cell_length_c 20.0934 _cell_angle_alpha 115.8662 _cell_angle_beta 115.8662 _cell_angle_gamma 115.8662 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.161827460 0.970881750 0.391255670 C2 C 0.080741110 0.742636770 0.403263070 C3 C 0.378121490 1.148928500 0.524641330 C4 C 0.474768330 1.189250030 0.554941850 C5 C 0.124782950 0.814833310 0.342059240 C6 C 0.466855420 1.109485650 0.495336150 C7 C 0.088649580 0.822397100 0.462865020 C8 C 0.362288860 0.989316900 0.405370360 C9 C 0.067443330 0.886155450 0.260351560 C10 C 0.114822420 0.898763280 0.461867450 C11 C 0.147182150 0.823259550 0.280942470 C12 C 0.267327010 0.950271980 0.376029830 C13 C -0.088084900 0.799163660 0.079885170 C14 C 0.275253530 1.030180470 0.435741700 C15 C -0.005702510 0.882916900 0.200690460 C16 C 0.132708580 0.894739850 0.401771210 C17 C 0.098994260 0.739153690 0.342596370 C18 C -0.021546670 0.723297640 0.081414450 C19 C 0.059512600 0.806243600 0.200636640 C20 C -0.096004070 0.719394000 0.020277570 C21 C -0.256677910 0.626001680 -0.168527740 C22 C -0.248005610 0.713383260 -0.103230800 C23 C 0.043596300 0.751693100 0.528720930 C24 C 0.034943390 0.664324890 0.463437400 C25 C 0.672151710 1.269719780 0.615439370 C26 C 0.680822690 1.357098880 0.680741320 N1 N 0.580488830 1.307989260 0.643850310 N2 N 0.565161840 1.153475680 0.528387960 N3 N -0.163886220 0.792102970 0.015577500 N4 N -0.179229700 0.637574220 -0.099891960 N5 N 0.069834970 0.822821540 0.522057450 N6 N 0.054505000 0.668308220 0.406592090 O1 O -0.310586490 0.712787150 -0.152819430 O2 O -0.326469230 0.552621150 -0.272511700 O3 O 0.028427530 0.757310980 0.581921520 O4 O 0.012579980 0.597164010 0.462260380 O5 O 0.753475480 1.301056530 0.639025830 O6 O 0.769374290 1.461234940 0.758741330 H1 H 0.167978070 1.032902160 0.437602770 H2 H 0.385164080 1.211406840 0.571328770 H3 H 0.357083550 0.928304280 0.359780400 H4 H 0.120745500 0.960176580 0.508291220 H5 H 0.141028670 0.761235280 0.234597340 H6 H -0.000288200 0.944267290 0.246002780 H7 H 0.092663960 0.677073420 0.296735110 H8 H -0.028393940 0.661145910 0.034440990 H9 H 0.075249240 0.879937540 0.565498360 H10 H 0.048506490 0.610235180 0.363958700 H11 H -0.185975590 0.579397250 -0.144131810 H12 H -0.159204190 0.849125600 0.057425070 H13 H 0.587531040 1.366645150 0.687695850 H14 H 0.560773010 1.096931610 0.486139050 #END data_TH5_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 15.1512 _cell_length_b 20.1918 _cell_length_c 21.6142 _cell_angle_alpha 90.0 _cell_angle_beta 88.2821 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.295467680 0.643100120 0.597236940 C2 C 0.122318290 0.653421400 0.758555120 C3 C 0.456782720 0.603588110 0.612891290 C4 C 0.513113880 0.553279710 0.632593530 C5 C 0.199778200 0.593331710 0.677627370 C6 C 0.477814930 0.493746330 0.655730370 C7 C 0.157613940 0.712954760 0.735417650 C8 C 0.386148160 0.484459950 0.659190940 C9 C 0.239923930 0.606507520 0.550253160 C10 C 0.214356980 0.712481590 0.683020340 C11 C 0.230138440 0.532921120 0.640057210 C12 C 0.331028480 0.534371000 0.639648530 C13 C 0.170583760 0.587117450 0.453236900 C14 C 0.366391310 0.594011460 0.616468690 C15 C 0.223201000 0.626664130 0.490586300 C16 C 0.235139470 0.652972420 0.654448840 C17 C 0.143725490 0.593350080 0.729319850 C18 C 0.152558390 0.507540090 0.536884990 C19 C 0.204558140 0.546867550 0.573432310 C20 C 0.135279550 0.527586560 0.476374620 C21 C 0.062162600 0.504810050 0.377454430 C22 C 0.100834240 0.570024760 0.352108810 C23 C 0.079405640 0.777682240 0.817745770 C24 C 0.040746510 0.712464260 0.843095750 C25 C 0.627400720 0.448982620 0.673451760 C26 C 0.666069010 0.514201300 0.648110820 N1 N 0.604684080 0.560380740 0.629992120 N2 N 0.536305790 0.445056960 0.674812380 N3 N 0.151691760 0.605126090 0.392783590 N4 N 0.083299420 0.489807020 0.437605820 N5 N 0.134533260 0.771544690 0.765963390 N6 N 0.066154690 0.656221440 0.810780520 O1 O 0.087443880 0.588959770 0.300249520 O2 O 0.016567840 0.469408590 0.346707220 O3 O 0.062512060 0.830403930 0.841631620 O4 O -0.008346160 0.710850050 0.888105700 O5 O 0.673753610 0.404511600 0.690885830 O6 O 0.744637650 0.524069070 0.644438320 H1 H 0.322913100 0.689392470 0.579246930 H2 H 0.484783370 0.649485140 0.595053210 H3 H 0.359499230 0.438187950 0.677176680 H4 H 0.241325190 0.758843510 0.665483560 H5 H 0.202688990 0.486631510 0.658050560 H6 H 0.250211270 0.672658600 0.472228430 H7 H 0.116042300 0.547541500 0.747602320 H8 H 0.124908920 0.461368120 0.554349890 H9 H 0.159505600 0.814933450 0.749788900 H10 H 0.040156350 0.613626900 0.828025240 H11 H 0.057349130 0.446687930 0.453670000 H12 H 0.176721270 0.647989650 0.375433550 H13 H 0.631146880 0.603105920 0.613399860 H14 H 0.511789110 0.401797060 0.691629130 #END data_TH5_01128 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 10.9946 _cell_length_b 18.0437 _cell_length_c 37.496 _cell_angle_alpha 90.0 _cell_angle_beta 107.0504 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.474973680 1.274700630 0.592958730 C2 C 0.654073560 1.063418870 0.590328010 C3 C 0.529094010 1.343661790 0.656661460 C4 C 0.622624230 1.375813410 0.686375150 C5 C 0.655853900 1.196688730 0.591992600 C6 C 0.750124620 1.375812290 0.686375090 C7 C 0.526573090 1.063419300 0.590326720 C8 C 0.784228500 1.343657610 0.656661970 C9 C 0.495569570 1.315367540 0.559435300 C10 C 0.463594050 1.130618580 0.591166510 C11 C 0.710940800 1.274697560 0.592958460 C12 C 0.691313500 1.312043490 0.627448360 C13 C 0.438411230 1.384827240 0.502161190 C14 C 0.563582280 1.312045960 0.627448070 C15 C 0.403475730 1.349804730 0.531041630 C16 C 0.528123870 1.196689310 0.591992220 C17 C 0.718733410 1.130617580 0.591168250 C18 C 0.658603830 1.349796070 0.531038750 C19 C 0.623299770 1.315364300 0.559434290 C20 C 0.565909310 1.384821980 0.502159470 C21 C 0.512962120 1.456425610 0.443125740 C22 C 0.373292710 1.456429040 0.443126940 C23 C 0.518762160 0.926047030 0.588602430 C24 C 0.658439380 0.926046310 0.588607320 C25 C 0.816956130 1.441522510 0.747121340 C26 C 0.677285620 1.441518390 0.747122800 N1 N 0.593010860 1.408408790 0.716504590 N2 N 0.839996700 1.408405670 0.716504980 N3 N 0.349387060 1.420342010 0.472879890 N4 N 0.596369550 1.420329260 0.472875860 N5 N 0.465979810 0.995282200 0.589475330 N6 N 0.712961570 0.995281410 0.589474500 O1 O 0.290736500 1.485994600 0.418750210 O2 O 0.546768830 1.485999460 0.418751670 O3 O 0.459860780 0.869324880 0.587883740 O4 O 0.715911570 0.869323670 0.587897380 O5 O 0.900226520 1.468638180 0.772208800 O6 O 0.644193070 1.468623910 0.772213320 H1 H 0.375832440 1.274699790 0.592958220 H2 H 0.430665920 1.343958260 0.656932160 H3 H 0.883199130 1.343949230 0.656933820 H4 H 0.364887900 1.130004830 0.591159140 H5 H 0.810081660 1.274692470 0.592958600 H6 H 0.304514420 1.350128540 0.530779290 H7 H 0.817423890 1.130003080 0.591159870 H8 H 0.757037570 1.350110680 0.530773520 H9 H 0.373894330 0.994400790 0.589461670 H10 H 0.805024490 0.994399990 0.589465620 H11 H 0.688061560 1.420789090 0.472495860 H12 H 0.256935350 1.420801300 0.472500080 H13 H 0.501332270 1.408822240 0.716897990 H14 H 0.932460330 1.408825670 0.716896620 #END data_TH5_01129 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.437 _cell_length_b 29.8191 _cell_length_c 12.44 _cell_angle_alpha 90.0 _cell_angle_beta 100.0316 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.259691850 0.908213760 0.850448160 C2 C 0.193433200 0.882562520 0.512239430 C3 C 0.348183000 0.958109440 0.893760760 C4 C 0.373052490 0.999742860 0.881923010 C5 C 0.207666820 0.929604880 0.671757290 C6 C 0.342421310 1.034032810 0.822130490 C7 C 0.224062320 0.848272080 0.572031470 C8 C 0.286889280 1.026724710 0.774110550 C9 C 0.208363180 0.921871480 0.897455790 C10 C 0.246585970 0.854813360 0.682420730 C11 C 0.203001870 0.971674340 0.739787960 C12 C 0.262668360 0.985532830 0.786194380 C13 C 0.142852860 0.920363050 1.021050220 C14 C 0.293354610 0.951181220 0.846096840 C15 C 0.191203890 0.903977400 0.988629860 C16 C 0.238352480 0.895252930 0.731656960 C17 C 0.185293210 0.923431260 0.562771780 C18 C 0.129906250 0.972588790 0.868978010 C19 C 0.177675190 0.956222310 0.837553160 C20 C 0.112219360 0.954650640 0.961254160 C21 C 0.043263740 0.954704160 1.085859390 C22 C 0.076820330 0.917142460 1.151361110 C23 C 0.210813510 0.798172970 0.410407450 C24 C 0.177264380 0.835738800 0.344903960 C25 C 0.423143720 1.085689400 0.856233360 C26 C 0.456700300 1.048124840 0.921726430 N1 N 0.428168090 1.008486150 0.928274040 N2 N 0.368831960 1.074910240 0.812446420 N3 N 0.123728120 0.903509790 1.112286120 N4 N 0.064385290 0.969928860 0.996449480 N5 N 0.231122970 0.808169260 0.518462880 N6 N 0.171786160 0.874592850 0.402640240 O1 O 0.062927390 0.900841090 1.231274030 O2 O 0.001420240 0.969701130 1.111213440 O3 O 0.218708710 0.762511700 0.369782370 O4 O 0.157214750 0.831376780 0.249703060 O5 O 0.443104890 1.121987350 0.844184790 O6 O 0.504620400 1.053124820 0.964233170 H1 H 0.283508930 0.881550030 0.896939430 H2 H 0.372261180 0.931789260 0.940214570 H3 H 0.263545230 1.053492050 0.727988280 H4 H 0.270232290 0.828052640 0.727970330 H5 H 0.179183790 0.998335830 0.693289780 H6 H 0.214616140 0.877427910 1.035487830 H7 H 0.161514920 0.949758530 0.515751740 H8 H 0.105890700 0.999123600 0.823257310 H9 H 0.253144860 0.783095090 0.560586350 H10 H 0.149574980 0.899044950 0.358406430 H11 H 0.041831150 0.994680410 0.954091550 H12 H 0.145413310 0.878737030 1.156281530 H13 H 0.450818800 0.984043770 0.971675840 H14 H 0.347241890 1.099993580 0.769503220 #END data_TH5_01130 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 33.2665 _cell_length_b 33.2665 _cell_length_c 10.6125 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.300730310 -0.163875450 0.392820000 C2 C 0.409385070 -0.192447000 0.191461940 C3 C 0.258328510 -0.223577010 0.479190150 C4 C 0.256610500 -0.257457680 0.557453990 C5 C 0.371187770 -0.184566630 0.382322690 C6 C 0.290323710 -0.268720710 0.628400930 C7 C 0.375672830 -0.181182730 0.120514880 C8 C 0.325790480 -0.246115660 0.621155230 C9 C 0.314252960 -0.131247810 0.484960990 C10 C 0.339522260 -0.171566900 0.181208530 C11 C 0.363124300 -0.184720060 0.524121340 C12 C 0.327227070 -0.212720760 0.543669820 C13 C 0.312943940 -0.067347950 0.590968400 C14 C 0.293452630 -0.201436890 0.472596590 C15 C 0.296744940 -0.093937070 0.502039460 C16 C 0.337414230 -0.173282920 0.311247500 C17 C 0.406983890 -0.194106890 0.323180030 C18 C 0.364208440 -0.116472290 0.643996820 C19 C 0.348028090 -0.142530420 0.556033380 C20 C 0.346658700 -0.078609510 0.661909240 C21 C 0.346884460 -0.013272880 0.774508180 C22 C 0.309952260 -0.000935760 0.696792270 C23 C 0.413470830 -0.188769830 -0.079540710 C24 C 0.450400770 -0.201113170 -0.001820650 C25 C 0.253929240 -0.326999900 0.719161270 C26 C 0.216998730 -0.314663470 0.641433760 N1 N 0.221963280 -0.280819060 0.567551800 N2 N 0.287270390 -0.302637690 0.704984090 N3 N 0.296461210 -0.029396230 0.611892400 N4 N 0.361772750 -0.051211080 0.749312010 N5 N 0.379421200 -0.179939200 -0.010277650 N6 N 0.444727310 -0.201756130 0.127156510 O1 O 0.293997950 0.031404920 0.709512330 O2 O 0.361694200 0.008786730 0.851989320 O3 O 0.414360320 -0.186978020 -0.193122240 O4 O 0.482056060 -0.209609720 -0.050651820 O5 O 0.253624780 -0.355987780 0.787590720 O6 O 0.185927420 -0.333375800 0.645095600 H1 H 0.274516530 -0.155117170 0.337651290 H2 H 0.232060810 -0.215115300 0.424663130 H3 H 0.351718410 -0.255093000 0.676464360 H4 H 0.313600910 -0.162884780 0.125408170 H5 H 0.389339870 -0.193478380 0.579281600 H6 H 0.270639820 -0.084925160 0.447611110 H7 H 0.433257730 -0.202861320 0.377222020 H8 H 0.390301610 -0.124895610 0.699399050 H9 H 0.355329830 -0.171855300 -0.062773230 H10 H 0.469324510 -0.209943880 0.177128410 H11 H 0.386109240 -0.058920520 0.801247550 H12 H 0.272107620 -0.020839140 0.561359010 H13 H 0.197375490 -0.273060500 0.516866200 H14 H 0.311371520 -0.311143590 0.756776290 #END data_TH5_01131 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 10.9838 _cell_length_b 18.8166 _cell_length_c 33.6317 _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 0.852252400 0.615017870 0.138112990 C2 C 1.240629810 0.584327640 0.136303380 C3 C 0.765920570 0.709238540 0.187258210 C4 C 0.763532510 0.780393050 0.199523610 C5 C 1.059274310 0.649419120 0.119536630 C6 C 0.834225400 0.831203120 0.179619720 C7 C 1.169938290 0.533516350 0.156205940 C8 C 0.907382890 0.810911470 0.147430510 C9 C 0.819935710 0.621568230 0.094056080 C10 C 1.043076570 0.540882250 0.157723780 C11 C 0.983086350 0.709052370 0.101276510 C12 C 0.909204050 0.740570640 0.135521740 C13 C 0.713548710 0.595949250 0.033204340 C14 C 0.838381470 0.689668990 0.155461110 C15 C 0.731841120 0.583460530 0.073841580 C16 C 0.988454980 0.598517000 0.139475990 C17 C 1.184536850 0.642559400 0.117896170 C18 C 0.873307200 0.685126670 0.034011920 C19 C 0.890759240 0.672468290 0.074115610 C20 C 0.784246530 0.646755410 0.013299620 C21 C 0.677885960 0.622732080 -0.050354540 C22 C 0.600442520 0.567074290 -0.028550080 C23 C 1.353566200 0.464034440 0.174412770 C24 C 1.431008150 0.519700450 0.152613110 C25 C 0.760409240 0.927093560 0.224114560 C26 C 0.682975380 0.871431900 0.245920500 N1 N 0.692118030 0.802944300 0.231389570 N2 N 0.829061010 0.901370310 0.192833680 N3 N 0.625996940 0.559021360 0.011429130 N4 N 0.762952750 0.657438700 -0.027129590 N5 N 1.229569670 0.476452200 0.174095020 N6 N 1.366507680 0.574876920 0.135538130 O1 O 0.522874880 0.532966680 -0.045359780 O2 O 0.664822370 0.635002310 -0.085327890 O3 O 1.398520910 0.413152860 0.190615000 O4 O 1.540482640 0.515200560 0.150657650 O5 O 0.760819420 0.988869920 0.233802820 O6 O 0.618882070 0.886833140 0.273778700 H1 H 0.797285850 0.575508010 0.153589420 H2 H 0.710849010 0.670323960 0.202868010 H3 H 0.961763360 0.850661400 0.132226440 H4 H 0.989189570 0.501250200 0.173208970 H5 H 1.038060920 0.748559030 0.085800540 H6 H 0.676623130 0.544012780 0.088969970 H7 H 1.240095840 0.681591610 0.102564980 H8 H 0.927546540 0.724337350 0.018323360 H9 H 1.179720660 0.439327420 0.188576660 H10 H 1.418756280 0.611140790 0.121277580 H11 H 0.813296280 0.693959890 -0.041906340 H12 H 0.574244470 0.522158630 0.025399150 H13 H 0.640586230 0.766851900 0.246058810 H14 H 0.879616740 0.938663110 0.178753890 #END data_TH5_01132 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 14.1783 _cell_length_b 10.6437 _cell_length_c 34.946 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.200358420 0.600625420 0.635255930 C2 C 0.225449680 0.386542350 0.531226960 C3 C 0.100457110 0.805624140 0.632845420 C4 C 0.012604470 0.861409960 0.625871950 C5 C 0.140279820 0.454668400 0.587024440 C6 C -0.064440160 0.787045770 0.614962120 C7 C 0.302495300 0.460901920 0.542137090 C8 C -0.053711970 0.656818920 0.611013230 C9 C 0.175077090 0.500990230 0.665042760 C10 C 0.298148680 0.532510380 0.575737440 C11 C 0.057771330 0.462997410 0.615064570 C12 C 0.033243820 0.602529460 0.617949850 C13 C 0.187698680 0.384616350 0.723826380 C14 C 0.110427210 0.677027800 0.628880150 C15 C 0.219859810 0.480485010 0.699641160 C16 C 0.217463700 0.529164880 0.597953880 C17 C 0.143974200 0.383707770 0.553905660 C18 C 0.065698680 0.331670560 0.677809040 C19 C 0.097895280 0.426487990 0.654112750 C20 C 0.110658670 0.310246210 0.712915700 C21 C 0.120055960 0.186821470 0.772998950 C22 C 0.204452140 0.268287850 0.784950510 C23 C 0.393901140 0.394137000 0.485136930 C24 C 0.309496230 0.312686800 0.473183270 C25 C -0.168872260 0.973627590 0.611339530 C26 C -0.084470790 1.055091830 0.623287870 N1 N -0.001270130 0.990559030 0.629446890 N2 N -0.150515800 0.846506580 0.608312420 N3 N 0.230286090 0.360001120 0.758997830 N4 N 0.081050150 0.215931830 0.737861440 N5 N 0.382105360 0.460879530 0.518716250 N6 N 0.232861170 0.316826580 0.497583640 O1 O 0.245008760 0.252719960 0.814953020 O2 O 0.090291120 0.103398450 0.793047430 O3 O 0.465289650 0.399020370 0.466367790 O4 O 0.310560070 0.249724060 0.444452870 O5 O -0.245627670 1.018204280 0.605070840 O6 O -0.090905710 1.167541050 0.626969980 H1 H 0.260267760 0.658446620 0.643738660 H2 H 0.159647080 0.864038310 0.641278180 H3 H -0.113802590 0.600103440 0.602553290 H4 H 0.358181540 0.589762290 0.583925280 H5 H -0.002133930 0.405172410 0.606579510 H6 H 0.279555750 0.537520270 0.708357890 H7 H 0.084726000 0.325826270 0.545203670 H8 H 0.006120500 0.273563310 0.669633280 H9 H 0.438307520 0.514121610 0.526226500 H10 H 0.177785170 0.262681110 0.489335470 H11 H 0.025498150 0.161459550 0.730373080 H12 H 0.286007870 0.412929270 0.767265150 H13 H 0.053721780 1.045484680 0.637299650 H14 H -0.206799940 0.794030490 0.600412880 #END data_TH5_01133 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.5014 _cell_length_b 27.0562 _cell_length_c 16.6497 _cell_angle_alpha 90.0 _cell_angle_beta 57.1735 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.304863270 0.582838430 0.785428030 C2 C 0.686840210 0.569484960 0.478882970 C3 C 0.281836070 0.506255300 0.885250230 C4 C 0.389335820 0.472204480 0.907621690 C5 C 0.644581890 0.580711230 0.631623930 C6 C 0.610100110 0.475326950 0.862485860 C7 C 0.466078010 0.566364220 0.524017180 C8 C 0.723595830 0.512502460 0.794929440 C9 C 0.377200500 0.632079720 0.803483150 C10 C 0.334168210 0.570459960 0.623646800 C11 C 0.713436010 0.588617330 0.701893160 C12 C 0.616246190 0.545956370 0.773269810 C13 C 0.340898420 0.713944070 0.866998410 C14 C 0.395082320 0.542828850 0.818488660 C15 C 0.248808250 0.671102850 0.857543600 C16 C 0.423420780 0.577583660 0.676840160 C17 C 0.775933550 0.576705910 0.533328680 C18 C 0.690563420 0.677353900 0.767217820 C19 C 0.598364780 0.635208860 0.758262960 C20 C 0.561662520 0.717068280 0.821857620 C21 C 0.534574030 0.801594840 0.885223240 C22 C 0.292736960 0.798173080 0.934670190 C23 C 0.499302840 0.554657320 0.368684470 C24 C 0.741143540 0.558071440 0.319241670 C25 C 0.614515980 0.402665820 0.952228810 C26 C 0.372679030 0.399242930 1.001667690 N1 N 0.282855610 0.434628780 0.974354670 N2 N 0.710505990 0.440676630 0.886919600 N3 N 0.218792100 0.754332890 0.920644230 N4 N 0.646446370 0.760385590 0.833196570 N5 N 0.384344260 0.559163350 0.467052340 N6 N 0.811988700 0.565213000 0.379620580 O1 O 0.176463750 0.831590000 0.982318750 O2 O 0.619773790 0.837858780 0.891691060 O3 O 0.416629670 0.548468870 0.324251170 O4 O 0.859955520 0.554721300 0.233617680 O5 O 0.712737570 0.374018810 0.969559760 O6 O 0.269419760 0.367741090 1.060180850 H1 H 0.133203660 0.580411030 0.820522240 H2 H 0.110913080 0.503514080 0.920602810 H3 H 0.894463780 0.514593520 0.760399020 H4 H 0.163469280 0.567990740 0.657882150 H5 H 0.885097430 0.591044600 0.666792050 H6 H 0.077744370 0.669061230 0.892780130 H7 H 0.947023860 0.579072230 0.497685100 H8 H 0.861291500 0.680149430 0.732565130 H9 H 0.225204310 0.556837750 0.498634120 H10 H 0.971690130 0.567390820 0.346017760 H11 H 0.805624920 0.763183470 0.801024040 H12 H 0.059130210 0.752620780 0.953657190 H13 H 0.123399450 0.431901180 1.007528990 H14 H 0.869888110 0.442461690 0.854914880 #END data_TH5_01134 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 12.4894 _cell_length_b 50.2098 _cell_length_c 21.5506 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.721451780 0.288705110 0.469924990 C2 C 0.998404900 0.338968620 0.449103040 C3 C 0.655237270 0.279051410 0.582210310 C4 C 0.616725390 0.289288380 0.638430640 C5 C 0.810863460 0.332030750 0.468710580 C6 C 0.602447860 0.316808570 0.645614270 C7 C 1.012682610 0.311448830 0.441917190 C8 C 0.626670340 0.334120570 0.596585870 C9 C 0.642056210 0.300418370 0.423348360 C10 C 0.925271690 0.294163020 0.448205630 C11 C 0.695029440 0.339637280 0.483219470 C12 C 0.664646560 0.323849100 0.541257210 C13 C 0.516779180 0.300498960 0.338567570 C14 C 0.678947830 0.296279110 0.534060210 C15 C 0.587086880 0.286696550 0.377726200 C16 C 0.825167190 0.304461140 0.461513280 C17 C 0.896700450 0.349232730 0.462583800 C18 C 0.558525010 0.341765510 0.392095490 C19 C 0.627755390 0.327988540 0.430543180 C20 C 0.502506770 0.328019330 0.345747920 C21 C 0.372698600 0.329389860 0.258699920 C22 C 0.388336340 0.299242620 0.250832720 C23 C 1.206661390 0.317312810 0.421355990 C24 C 1.191022490 0.347459890 0.429233570 C25 C 0.537672770 0.310891270 0.753539690 C26 C 0.553321470 0.280744110 0.745671880 N1 N 0.591620990 0.272806720 0.688424680 N2 N 0.563965080 0.326117020 0.702341070 N3 N 0.459423770 0.287632100 0.291854500 N4 N 0.431779250 0.340943420 0.305762480 N5 N 1.115251090 0.302113880 0.428529110 N6 N 1.087591650 0.355423530 0.442443580 O1 O 0.341534260 0.286708510 0.211468220 O2 O 0.312854590 0.341970730 0.225897010 O3 O 1.292988210 0.307718630 0.409718490 O4 O 1.264322160 0.362981760 0.424166740 O5 O 0.504717740 0.320464570 0.801245470 O6 O 0.533414350 0.265200910 0.786824880 H1 H 0.732555740 0.267306320 0.464338080 H2 H 0.665999980 0.257715510 0.577129100 H3 H 0.615333460 0.355391810 0.602628070 H4 H 0.937188980 0.272891580 0.442554780 H5 H 0.683933690 0.361036410 0.488805030 H6 H 0.597558640 0.265393000 0.371777470 H7 H 0.886511290 0.370568370 0.468053340 H8 H 0.546901370 0.363069650 0.397263040 H9 H 1.126801430 0.282287000 0.423207440 H10 H 1.078521580 0.375342530 0.447505130 H11 H 0.420638240 0.360816970 0.310387520 H12 H 0.468906310 0.267759420 0.286104380 H13 H 0.601534360 0.252887380 0.683932180 H14 H 0.553245660 0.345943720 0.708221900 #END data_TH5_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,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.4825 _cell_length_b 21.5097 _cell_length_c 18.8143 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.840000080 0.481524390 0.167939070 C2 C 0.687179250 0.385664680 -0.005471910 C3 C 0.830601660 0.602403220 0.168463300 C4 C 0.766309530 0.655794560 0.169653860 C5 C 0.682904000 0.441120210 0.105516270 C6 C 0.654451070 0.650218970 0.171442750 C7 C 0.799036950 0.391237950 -0.007260130 C8 C 0.606767910 0.591246410 0.172040720 C9 C 0.799719360 0.446388760 0.233310410 C10 C 0.852921740 0.421994280 0.047806880 C11 C 0.632981680 0.471204930 0.171249080 C12 C 0.670819350 0.538794140 0.170853680 C13 C 0.811917950 0.390390590 0.343683810 C14 C 0.782880050 0.544379820 0.169063010 C15 C 0.861702430 0.421416460 0.287135210 C16 C 0.794963670 0.446704980 0.103724120 C17 C 0.629084400 0.410840360 0.051385930 C18 C 0.637872280 0.410253060 0.290711870 C19 C 0.687658760 0.440800860 0.235101600 C20 C 0.700060580 0.384810960 0.345470700 C21 C 0.707398520 0.326835410 0.459327210 C22 C 0.829933720 0.332945720 0.457368420 C23 C 0.808681140 0.334323880 -0.121740960 C24 C 0.686142830 0.328223470 -0.119785350 C25 C 0.632134890 0.764802070 0.172113790 C26 C 0.754671450 0.770909810 0.170148380 N1 N 0.810302260 0.715372260 0.169108960 N2 N 0.593617370 0.704571990 0.172573000 N3 N 0.870619790 0.364377930 0.399275620 N4 N 0.653935320 0.353567330 0.402735540 N5 N 0.853583600 0.365494290 -0.064842740 N6 N 0.636901430 0.354693250 -0.061375660 O1 O 0.886210720 0.311659130 0.503529700 O2 O 0.661589620 0.300468080 0.507126470 O3 O 0.861504830 0.313247970 -0.169786420 O4 O 0.636875370 0.302072000 -0.166205670 O5 O 0.574079080 0.809680610 0.173153930 O6 O 0.798705190 0.820876960 0.169543690 H1 H 0.926978210 0.485858310 0.166547130 H2 H 0.917116160 0.607232140 0.167083530 H3 H 0.520101740 0.587443720 0.173426750 H4 H 0.939531150 0.426054990 0.045910000 H5 H 0.546003810 0.466868110 0.172636340 H6 H 0.948349030 0.425477930 0.286260060 H7 H 0.542513490 0.406267920 0.052260280 H8 H 0.551339020 0.405675270 0.292602500 H9 H 0.934388150 0.369149510 -0.066866800 H10 H 0.556152210 0.350303680 -0.060819170 H11 H 0.573240500 0.349169500 0.404759420 H12 H 0.951477750 0.368032000 0.398713980 H13 H 0.890969090 0.720137130 0.167810090 H14 H 0.512731570 0.701285080 0.173866150 #END data_TH5_01136 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 29.6122 _cell_length_b 10.6529 _cell_length_c 21.2109 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.070453380 0.732406880 0.315276930 C2 C 0.071778720 1.135091440 0.298217980 C3 C 0.147733390 0.616462670 0.310169160 C4 C 0.190835850 0.599807220 0.336115380 C5 C 0.082806680 0.943943300 0.356589220 C6 C 0.204011710 0.669648920 0.389021090 C7 C 0.058601370 1.065251670 0.245313160 C8 C 0.174099470 0.756221630 0.416034620 C9 C 0.040107800 0.710068010 0.372487210 C10 C 0.057561440 0.933878470 0.248239980 C11 C 0.094837950 0.861665670 0.413190100 C12 C 0.131623090 0.772076720 0.390125590 C13 C -0.021281450 0.621345800 0.431902600 C14 C 0.118423100 0.702106900 0.337125030 C15 C 0.003085440 0.631156280 0.375487400 C16 C 0.069606590 0.873976870 0.303588380 C17 C 0.083929550 1.073634660 0.354107740 C18 C 0.029447010 0.770920660 0.481351310 C19 C 0.053306280 0.780039360 0.425488200 C20 C -0.008107870 0.691193410 0.484807040 C21 C -0.070765830 0.602999790 0.548528320 C22 C -0.085197890 0.526488180 0.490573070 C23 C 0.046607500 1.259016830 0.182673180 C24 C 0.061046960 1.335524360 0.240627300 C25 C 0.279274820 0.567496520 0.390444750 C26 C 0.264842390 0.490994930 0.332485470 N1 N 0.221679950 0.514757050 0.310780610 N2 N 0.247203920 0.650051060 0.413265350 N3 N -0.058846370 0.543224160 0.437465430 N4 N -0.033328080 0.678533370 0.539948570 N5 N 0.046795050 1.130288360 0.190704480 N6 N 0.072317430 1.265577740 0.293189720 O1 O -0.117343330 0.456827540 0.491700290 O2 O -0.090882840 0.597064690 0.597941440 O3 O 0.035894440 1.308531610 0.133711980 O4 O 0.062369220 1.448778620 0.239946980 O5 O 0.316109050 0.555833990 0.414123120 O6 O 0.289654090 0.415605340 0.307871860 H1 H 0.060207450 0.678102520 0.274138460 H2 H 0.137866590 0.561923760 0.269210930 H3 H 0.184632940 0.809816680 0.456983570 H4 H 0.047311440 0.880695400 0.207016280 H5 H 0.105083060 0.915978620 0.454326110 H6 H -0.007395060 0.576677800 0.334806820 H7 H 0.094077570 1.128580110 0.394794150 H8 H 0.039361820 0.824583300 0.522578130 H9 H 0.037204330 1.081119880 0.152114980 H10 H 0.081761820 1.317275530 0.331008020 H11 H -0.024220720 0.728379440 0.578547180 H12 H -0.068768440 0.492203660 0.399653410 H13 H 0.212647670 0.463657580 0.272562930 H14 H 0.257199650 0.699809870 0.451461800 #END data_TH5_01137 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.9442 _cell_length_b 11.9507 _cell_length_c 25.8854 _cell_angle_alpha 90.0 _cell_angle_beta 60.0036 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.333313820 0.358545590 0.666682430 C2 C 0.409951990 0.191350900 0.503989200 C3 C 0.111448890 0.367361360 0.751493230 C4 C 0.007965990 0.308650310 0.791041660 C5 C 0.361594190 0.191246300 0.606614130 C6 C 0.007965940 0.191350220 0.791041390 C7 C 0.409956510 0.308649830 0.503988240 C8 C 0.111447380 0.132638750 0.751491560 C9 C 0.425155890 0.308757080 0.680827620 C10 C 0.385571750 0.367363920 0.555735200 C11 C 0.333314520 0.141456200 0.666681100 C12 C 0.213189840 0.191243870 0.712605980 C13 C 0.582072860 0.308652470 0.704979530 C14 C 0.213190560 0.308755990 0.712607080 C15 C 0.502947080 0.367362010 0.692802540 C16 C 0.361595780 0.308757260 0.606613760 C17 C 0.385565360 0.132637970 0.555736580 C18 C 0.502957620 0.132642170 0.692795740 C19 C 0.425159480 0.191244700 0.680825270 C20 C 0.582079350 0.191352970 0.704975270 C21 C 0.743813960 0.185755330 0.729876800 C22 C 0.743809790 0.314251940 0.729879340 C23 C 0.459829460 0.314247560 0.398199910 C24 C 0.459813700 0.185749370 0.398202520 C25 C -0.203585880 0.185751770 0.871877660 C26 C -0.203588420 0.314249630 0.871874560 N1 N -0.096962200 0.363613520 0.831138150 N2 N -0.096963660 0.136387570 0.831137190 N3 N 0.662295530 0.363616710 0.717329610 N4 N 0.662311080 0.136389750 0.717319060 N5 N 0.434681820 0.363611250 0.451518550 N6 N 0.434683510 0.136387880 0.451518740 O1 O 0.810595490 0.367777730 0.740160350 O2 O 0.810588070 0.132229990 0.740166050 O3 O 0.480443730 0.367774660 0.354515370 O4 O 0.480400160 0.132221160 0.354522590 O5 O -0.290947430 0.132223640 0.905245640 O6 O -0.290955710 0.367777900 0.905235760 H1 H 0.333316170 0.449754790 0.666681030 H2 H 0.110505470 0.458163980 0.751855760 H3 H 0.110500960 0.041836130 0.751851940 H4 H 0.385793980 0.458166540 0.555262250 H5 H 0.333315240 0.050246990 0.666677780 H6 H 0.503664470 0.458164810 0.692917000 H7 H 0.385790090 0.041835260 0.555263490 H8 H 0.503686090 0.041839380 0.692902680 H9 H 0.435010410 0.448317060 0.450838030 H10 H 0.434996180 0.051682050 0.450841540 H11 H 0.663352050 0.051683780 0.717478980 H12 H 0.663337010 0.448322630 0.717488300 H13 H -0.098327860 0.448319510 0.831651960 H14 H -0.098326820 0.051681570 0.831656030 #END data_TH5_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 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 65.7261 _cell_length_b 10.5431 _cell_length_c 21.9762 _cell_angle_alpha 90.0 _cell_angle_beta 22.7084 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.076681480 0.614057070 0.882802610 C2 C 0.202218680 0.888757470 0.534844770 C3 C 0.076334910 0.447900630 0.971351070 C4 C 0.074373290 0.424881190 1.039519840 C5 C 0.119997090 0.807012230 0.799516180 C6 C 0.070995830 0.526593610 1.089735630 C7 C 0.205595640 0.787048970 0.484629060 C8 C 0.069578110 0.651431580 1.071830740 C9 C 0.027444380 0.695165880 1.009026020 C10 C 0.165829380 0.694872260 0.592926260 C11 C 0.070431290 0.802298960 0.975735980 C12 C 0.071534380 0.673300820 1.004424370 C13 C -0.054217740 0.760082190 1.188266670 C14 C 0.074916860 0.571404390 0.954120740 C15 C -0.011351990 0.676485030 1.072777780 C16 C 0.123380650 0.705118080 0.749209370 C17 C 0.159071300 0.898401960 0.693412830 C18 C -0.018108170 0.880022480 1.173249750 C19 C 0.024061500 0.797065380 1.059329120 C20 C -0.057593710 0.861799610 1.238475140 C21 C -0.141929000 0.933464680 1.425592610 C22 C -0.138229800 0.822040240 1.370587250 C23 C 0.290500690 0.866565900 0.209466010 C24 C 0.286803800 0.977978880 0.264473160 C25 C 0.070293530 0.380322250 1.180069740 C26 C 0.073997670 0.268900700 1.125048600 N1 N 0.075685380 0.302263300 1.059612880 N2 N 0.069143740 0.499293450 1.156885290 N3 N -0.094385170 0.745562190 1.256356410 N4 N -0.100923790 0.942607100 1.353613240 N5 N 0.249214260 0.781232610 0.325803370 N6 N 0.242670440 0.978261440 0.423080180 O1 O -0.171445200 0.803216970 1.423945380 O2 O -0.178230770 1.007456310 1.524795640 O3 O 0.327029170 0.855002010 0.073927420 O4 O 0.320255340 1.059227440 0.174759420 O5 O 0.068542180 0.364336610 1.239259430 O6 O 0.075337840 0.160086120 1.138383330 H1 H 0.079308400 0.534970430 0.843753210 H2 H 0.078945220 0.368489500 0.932876250 H3 H 0.066962190 0.729492230 1.111093400 H4 H 0.168823240 0.616513080 0.552833340 H5 H 0.067807830 0.881389780 1.014773810 H6 H -0.009114530 0.598042940 1.034735800 H7 H 0.156834940 0.977516230 0.731067170 H8 H -0.021096920 0.959062520 1.212939570 H9 H 0.252195700 0.708329810 0.287791230 H10 H 0.240776190 1.052247670 0.457592390 H11 H -0.103904370 1.016486870 1.391064050 H12 H -0.092486420 0.672543830 1.221278200 H13 H 0.078128880 0.227842650 1.023894290 H14 H 0.066703090 0.571770360 1.193708910 #END data_TH5_01139 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 21.0542 _cell_length_b 21.0542 _cell_length_c 23.4355 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.289083700 0.180768250 -0.117862240 C2 C 0.205307600 0.367240750 -0.113604740 C3 C 0.397749690 0.165600790 -0.066695140 C4 C 0.432394360 0.168712320 -0.015720270 C5 C 0.231206880 0.266720650 -0.070727820 C6 C 0.402446460 0.187711330 0.034903320 C7 C 0.235253070 0.348241610 -0.164228750 C8 C 0.337823260 0.203620520 0.034604620 C9 C 0.233920110 0.137421220 -0.101071810 C10 C 0.263316670 0.288038150 -0.167970890 C11 C 0.233658170 0.215930760 -0.024172650 C12 C 0.303986240 0.200421250 -0.015894200 C13 C 0.161361330 0.049618020 -0.109057580 C14 C 0.333987980 0.181386640 -0.066609060 C15 C 0.212925030 0.084390630 -0.130344880 C16 C 0.261207880 0.247687610 -0.121442820 C17 C 0.203391750 0.326056760 -0.066668050 C18 C 0.152993490 0.122411270 -0.029049500 C19 C 0.203916260 0.156455660 -0.050357760 C20 C 0.131410390 0.068619080 -0.058436410 C21 C 0.055222580 -0.021000070 -0.064295110 C22 C 0.088031120 -0.041813580 -0.119749540 C23 C 0.209945620 0.450961680 -0.210799290 C24 C 0.177146160 0.471777100 -0.155340140 C25 C 0.502484730 0.175554510 0.089724120 C26 C 0.535292650 0.154746690 0.034266920 N1 N 0.496754310 0.153328000 -0.013447790 N2 N 0.438741850 0.190132690 0.084616860 N3 N 0.138312850 -0.004184770 -0.136883520 N4 N 0.080291870 0.032624710 -0.038823780 N5 N 0.236029420 0.390741470 -0.209847660 N6 N 0.178016180 0.427543220 -0.111784060 O1 O 0.070826360 -0.087862190 -0.146267320 O2 O 0.010692250 -0.049715120 -0.044608120 O3 O 0.212561790 0.485076520 -0.252135680 O4 O 0.152443140 0.523236570 -0.150469540 O5 O 0.530719640 0.178845610 0.134461230 O6 O 0.590862610 0.140708300 0.032799360 H1 H 0.312369200 0.165996130 -0.157226550 H2 H 0.421385080 0.150833160 -0.105648750 H3 H 0.315094300 0.218270530 0.074026650 H4 H 0.286380310 0.273794730 -0.207356270 H5 H 0.210371080 0.230707190 0.015189590 H6 H 0.235776440 0.069277420 -0.169568250 H7 H 0.180088540 0.341226530 -0.027677590 H8 H 0.129473710 0.136716600 0.010099450 H9 H 0.257480070 0.377685600 -0.246689390 H10 H 0.156221840 0.441928600 -0.075509160 H11 H 0.058184380 0.045762010 -0.002320260 H12 H 0.159457690 -0.018485320 -0.173494300 H13 H 0.519035390 0.139533430 -0.049669360 H14 H 0.417769290 0.203770430 0.121510690 #END data_TH5_01140 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 22.0437 _cell_length_b 22.0437 _cell_length_c 27.8374 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.819772310 -0.093095880 0.157989260 C2 C 0.880390340 -0.201889410 0.277120910 C3 C 0.711559020 -0.046340410 0.163293560 C4 C 0.671345740 -0.008306550 0.188045050 C5 C 0.859386980 -0.105983950 0.239405600 C6 C 0.690502930 0.022007220 0.229632440 C7 C 0.861235520 -0.232203350 0.235533530 C8 C 0.749892670 0.014317380 0.246512590 C9 C 0.873421320 -0.050658180 0.148976770 C10 C 0.841046680 -0.199031970 0.195681400 C11 C 0.855227220 -0.036994370 0.234956010 C12 C 0.789285600 -0.023306960 0.221865960 C13 C 0.951207250 -0.000124020 0.103463880 C14 C 0.770094140 -0.053674550 0.180202850 C15 C 0.902403830 -0.040763080 0.105617070 C16 C 0.840196100 -0.136352600 0.197743400 C17 C 0.879378550 -0.138371060 0.278901240 C18 C 0.940742810 0.019890800 0.188834920 C19 C 0.892614900 -0.020291070 0.190639620 C20 C 0.970367440 0.030186640 0.145051520 C21 C 1.051438360 0.083699230 0.100083820 C22 C 1.030450560 0.050493540 0.054526700 C23 C 0.882001780 -0.332479760 0.272459690 C24 C 0.902980150 -0.299271760 0.318019300 C25 C 0.589606120 0.070175890 0.239670440 C26 C 0.568618780 0.036964440 0.194115160 N1 N 0.611871730 0.000665240 0.172551750 N2 N 0.648981070 0.059386390 0.253112610 N3 N 0.981989440 0.011495510 0.060688690 N4 N 1.019107040 0.070210030 0.141250700 N5 N 0.863007130 -0.295427290 0.235349320 N6 N 0.900117630 -0.236705140 0.315908030 O1 O 1.054808220 0.058158900 0.016162410 O2 O 1.093273920 0.119036410 0.099671810 O3 O 0.882222250 -0.387120660 0.269546000 O4 O 0.920671160 -0.326246120 0.353064600 O5 O 0.556304360 0.103289320 0.261980230 O6 O 0.517829780 0.042403290 0.178473920 H1 H 0.804877320 -0.116668240 0.125652330 H2 H 0.696275350 -0.069596230 0.131135600 H3 H 0.764266870 0.037991370 0.278742130 H4 H 0.826313550 -0.222940210 0.163662600 H5 H 0.870123600 -0.013426280 0.267294490 H6 H 0.887929750 -0.063994370 0.073213940 H7 H 0.894306050 -0.115346460 0.311267840 H8 H 0.955933430 0.043586330 0.220818860 H9 H 0.849316430 -0.317952410 0.205566550 H10 H 0.914087180 -0.215448230 0.346189920 H11 H 1.033456960 0.092435470 0.170980100 H12 H 0.968671560 -0.010061570 0.030355710 H13 H 0.597380250 -0.020931960 0.142576090 H14 H 0.662158990 0.081576070 0.283196900 #END data_TH5_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 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 21.5749 _cell_length_b 15.1566 _cell_length_c 8.347 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.983713980 0.787201170 0.565473600 C2 C 0.898967190 0.532022420 0.623332390 C3 C 1.104197510 0.793575090 0.554772220 C4 C 1.158790850 0.767059250 0.477629790 C5 C 0.949742010 0.643445470 0.465572440 C6 C 1.155802930 0.712021610 0.342881630 C7 C 0.901952810 0.587060120 0.758078720 C8 C 1.098218820 0.683440180 0.285138190 C9 C 0.947044150 0.827881450 0.427280360 C10 C 0.929052580 0.670816280 0.746040010 C11 C 0.978183600 0.685341290 0.316093800 C12 C 1.044565440 0.709920610 0.362000030 C13 C 0.886551290 0.937228910 0.288798810 C14 C 1.047558720 0.765059190 0.496989800 C15 C 0.918549560 0.909614180 0.426007520 C16 C 0.952734450 0.698581990 0.600563040 C17 C 0.923076790 0.560681380 0.476399540 C18 C 0.912564250 0.799479730 0.156378770 C19 C 0.944048630 0.772743230 0.292289960 C20 C 0.883559400 0.882189520 0.154054650 C21 C 0.821071850 0.992329030 0.005000250 C22 C 0.824347460 1.052621000 0.152608820 C23 C 0.849742130 0.474790470 0.926993360 C24 C 0.846476580 0.414494680 0.779385620 C25 C 1.270319800 0.711485890 0.316648710 C26 C 1.273593100 0.771771820 0.464267980 N1 N 1.217061820 0.793888210 0.530943200 N2 N 1.211274270 0.687271660 0.269919650 N3 N 0.857026930 1.018949790 0.281198090 N4 N 0.851229240 0.912328530 0.020180590 N5 N 0.877390990 0.555855550 0.901812550 N6 N 0.871602470 0.449243290 0.640787990 O1 O 0.799966020 1.124297990 0.155205400 O2 O 0.793971010 1.013782720 -0.115386380 O3 O 0.829478250 0.452469550 1.055567650 O4 O 0.823499090 0.341935710 0.784988250 O5 O 1.316301590 0.687215740 0.247006090 O6 O 1.322302300 0.797720820 0.517622410 H1 H 0.986035860 0.829995910 0.670251430 H2 H 1.107022350 0.836191760 0.658989840 H3 H 1.096418480 0.640843220 0.180742240 H4 H 0.931131760 0.712906870 0.851076530 H5 H 0.975859030 0.642541840 0.211322690 H6 H 0.920587120 0.952724380 0.529677460 H7 H 0.920529020 0.517563720 0.372815390 H8 H 0.909968990 0.757376040 0.051436020 H9 H 0.879208490 0.594864310 1.000159040 H10 H 0.869112540 0.408760520 0.544526130 H11 H 0.848670220 0.873309770 -0.078042870 H12 H 0.858782610 1.059417810 0.377588740 H13 H 1.219957290 0.833635210 0.628136120 H14 H 1.209854870 0.647538330 0.172489640 #END data_TH5_01142 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 13.0266 _cell_length_b 35.0979 _cell_length_c 12.3225 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.690567480 0.881003470 0.141112210 C2 C 0.720920060 0.763419550 0.235289730 C3 C 0.650759860 0.930293240 0.293206960 C4 C 0.681438230 0.947306120 0.390833030 C5 C 0.784533230 0.827555730 0.220731850 C6 C 0.773401620 0.936156980 0.440649280 C7 C 0.628958680 0.774567910 0.185470530 C8 C 0.834780990 0.907982590 0.392893450 C9 C 0.784605920 0.887581910 0.069315640 C10 C 0.614960670 0.812493090 0.153173360 C11 C 0.860765450 0.860369070 0.233307810 C12 C 0.803925540 0.891338150 0.296536280 C13 C 0.878651900 0.906886660 -0.089425620 C14 C 0.711796940 0.902508000 0.246628860 C15 C 0.785243270 0.902728380 -0.034291800 C16 C 0.692404740 0.838724530 0.170824980 C17 C 0.798984700 0.790183930 0.252864000 C18 C 0.969263580 0.880415010 0.065385350 C19 C 0.876735690 0.876411350 0.119219910 C20 C 0.970614540 0.895735210 -0.039613340 C21 C 1.071858750 0.915116060 -0.200901480 C22 C 0.971117190 0.927330710 -0.255470200 C23 C 0.559092070 0.708977180 0.198123000 C24 C 0.659829830 0.696765130 0.252707820 C25 C 0.746396830 0.981804000 0.591640240 C26 C 0.645650330 0.994015240 0.537072740 N1 N 0.622777630 0.975436150 0.441200590 N2 N 0.800921990 0.953838470 0.537702860 N3 N 0.883600340 0.921986970 -0.193947890 N4 N 1.061745420 0.900383520 -0.097455340 N5 N 0.553387310 0.746995460 0.169593800 N6 N 0.731532080 0.725398820 0.266091410 O1 O 0.969146380 0.940639780 -0.345784050 O2 O 1.153817850 0.918255250 -0.245745940 O3 O 0.490097170 0.686760290 0.181578960 O4 O 0.674757460 0.664375260 0.281652010 O5 O 0.775387120 0.995777480 0.675751770 O6 O 0.590699650 1.018159580 0.575727800 H1 H 0.619059120 0.889671760 0.102375270 H2 H 0.579432040 0.939130960 0.255305650 H3 H 0.905829020 0.899557900 0.432121900 H4 H 0.543478060 0.820827930 0.114678350 H5 H 0.932271300 0.851697840 0.272044620 H6 H 0.714486580 0.911449740 -0.073583030 H7 H 0.869882290 0.781257800 0.291492570 H8 H 1.040885100 0.871870890 0.103214140 H9 H 0.486560130 0.754621280 0.133709670 H10 H 0.797519470 0.716924390 0.302167330 H11 H 1.128778260 0.892460470 -0.062534830 H12 H 0.817812950 0.930165160 -0.230974510 H13 H 0.556158470 0.983780150 0.406190890 H14 H 0.867127730 0.946083720 0.574635380 #END data_TH5_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 11.2812 _cell_length_b 14.64 _cell_length_c 19.4633 _cell_angle_alpha 90.0 _cell_angle_beta 56.9673 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.508491150 0.986261810 0.839744640 C2 C 0.166212070 1.024034580 0.804858350 C3 C 0.707099040 0.871757610 0.743070880 C4 C 0.813283070 0.847612880 0.662713150 C5 C 0.404921590 1.049379670 0.767592220 C6 C 0.838620230 0.902260800 0.596861390 C7 C 0.140872280 0.969389750 0.870711410 C8 C 0.757797170 0.981108740 0.611298290 C9 C 0.550380830 1.084050030 0.845046550 C10 C 0.248543610 0.954790320 0.884911600 C11 C 0.555381090 1.087399760 0.717872070 C12 C 0.653203220 1.004435360 0.690799810 C13 C 0.603562310 1.211534780 0.901805080 C14 C 0.627822220 0.949689660 0.756770710 C15 C 0.564078940 1.119924070 0.906113820 C16 C 0.379537430 0.994634280 0.833563070 C17 C 0.299249580 1.064141300 0.753134680 C18 C 0.614764360 1.229279620 0.774348400 C19 C 0.575758920 1.138798220 0.779077400 C20 C 0.628889960 1.266184790 0.835956910 C21 C 0.684908860 1.400145940 0.891374630 C22 C 0.657158530 1.340280050 0.963510010 C23 C -0.106381730 0.940723470 0.912217830 C24 C -0.078618790 1.000578710 0.840072880 C25 C 1.030946510 0.799584690 0.496825140 C26 C 1.003182830 0.739716090 0.568962860 N1 N 0.896208540 0.769787540 0.645510470 N2 N 0.945288960 0.875646590 0.517946370 N3 N 0.618872700 1.251080160 0.961708750 N4 N 0.667930810 1.356946330 0.834152410 N5 N 0.006965210 0.930851550 0.920590230 N6 N 0.056047640 1.036712330 0.793028590 O1 O 0.668225450 1.369582560 1.017740970 O2 O 0.719119000 1.479318190 0.885501530 O3 O -0.219546850 0.905039620 0.958117460 O4 O -0.168647910 1.014752740 0.825860420 O5 O 1.121399860 0.781036650 0.426764470 O6 O 1.070495490 0.671284190 0.559002210 H1 H 0.488785940 0.943769900 0.890950280 H2 H 0.688341990 0.828985910 0.793614640 H3 H 0.778263320 1.022940380 0.559888830 H4 H 0.227829520 0.912369910 0.936059040 H5 H 0.575075280 1.129891120 0.666668460 H6 H 0.544717240 1.078205590 0.957349170 H7 H 0.317763370 1.106329400 0.702330620 H8 H 0.634613260 1.272171630 0.723636790 H9 H -0.012914830 0.891226560 0.968393520 H10 H 0.072769860 1.076003760 0.745718110 H11 H 0.686579920 1.397254610 0.786975790 H12 H 0.600924650 1.212462000 1.009639680 H13 H 0.879126520 0.729640110 0.692440010 H14 H 0.964812870 0.914430030 0.469768780 #END data_TH5_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 14.0962 _cell_length_b 7.207 _cell_length_c 31.2301 _cell_angle_alpha 90.0 _cell_angle_beta 61.128 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.876813380 0.511436420 0.922976440 C2 C 1.117859620 0.929248590 0.895539510 C3 C 0.701437700 0.517884930 1.007440870 C4 C 0.609490420 0.616803280 1.040565850 C5 C 0.948730280 0.826857020 0.902312660 C6 C 0.590516020 0.795861550 1.028854310 C7 C 1.136836630 0.750191060 0.907249180 C8 C 0.663470540 0.876190610 0.984006340 C9 C 0.865511320 0.516627720 0.876711870 C10 C 1.061061970 0.608855170 0.916532370 C11 C 0.841698560 0.842823420 0.901301470 C12 C 0.754017590 0.777593260 0.951526790 C13 C 0.859969500 0.395824040 0.806151420 C14 C 0.773025120 0.598209850 0.963259100 C15 C 0.872249880 0.367198220 0.847587940 C16 C 0.967740090 0.647476760 0.914044660 C17 C 1.023088580 0.967164910 0.893099170 C18 C 0.834293610 0.725499290 0.824149220 C19 C 0.846506560 0.696010640 0.864977860 C20 C 0.841002710 0.574882720 0.794437670 C21 C 0.834390080 0.458740010 0.721161680 C22 C 0.855171270 0.262589870 0.733992610 C23 C 1.312072420 0.847344420 0.900804870 C24 C 1.291278910 1.043501920 0.887981620 C25 C 0.421077040 0.823428900 1.107998660 C26 C 0.441867510 0.627283050 1.120829790 N1 N 0.534786550 0.542333780 1.085585510 N2 N 0.498031000 0.889194980 1.062899330 N3 N 0.866032070 0.250076490 0.775570680 N4 N 0.829294710 0.596941590 0.752878420 N5 N 1.232190740 0.718724150 0.909267930 N6 N 1.195434490 1.065578110 0.886580510 O1 O 0.861475700 0.129397490 0.709309640 O2 O 0.823362440 0.488956770 0.685794250 O3 O 1.392723550 0.809271650 0.903248850 O4 O 1.354599660 1.168858640 0.879748160 O5 O 0.342842790 0.913011810 1.135570070 O6 O 0.380960390 0.553456900 1.159093420 H1 H 0.891570300 0.372206500 0.932082230 H2 H 0.715371440 0.379357470 1.016862050 H3 H 0.648030050 1.014886990 0.975297070 H4 H 1.076529710 0.470718480 0.925567380 H5 H 0.826949600 0.982057570 0.892195000 H6 H 0.886906870 0.228030120 0.856330890 H7 H 1.009180000 1.106246440 0.884001120 H8 H 0.819587480 0.863554240 0.814756380 H9 H 1.247016020 0.590096670 0.917676820 H10 H 1.182846840 1.195561470 0.878081210 H11 H 0.815556230 0.725442710 0.743953150 H12 H 0.879700170 0.119972580 0.783559940 H13 H 0.547413330 0.413163580 1.094558420 H14 H 0.483245930 1.018623350 1.054955900 #END data_TH5_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,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 13.6775 _cell_length_b 18.5819 _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 0.535474240 0.739470060 0.627907690 C2 C 0.436767150 0.949036780 0.525692830 C3 C 0.554007620 0.641176100 0.476996470 C4 C 0.599034950 0.619577180 0.378987100 C5 C 0.560184380 0.857576090 0.543749220 C6 C 0.666991470 0.664836840 0.327425040 C7 C 0.368811540 0.903779040 0.577257780 C8 C 0.689989370 0.731743500 0.373816540 C9 C 0.623726060 0.756506690 0.700442210 C10 C 0.396996060 0.834986560 0.612193640 C11 C 0.661241760 0.823233740 0.532481110 C12 C 0.645205380 0.752641000 0.470563600 C13 C 0.725264630 0.752846170 0.861708200 C14 C 0.577127500 0.707298870 0.522220010 C15 C 0.640083520 0.732058260 0.806174330 C16 C 0.492105480 0.812235740 0.595405000 C17 C 0.532981930 0.925552170 0.509009570 C18 C 0.776061650 0.822630180 0.703003710 C19 C 0.691804190 0.801850420 0.648788950 C20 C 0.793218020 0.798109660 0.810150060 C21 C 0.901065900 0.796448130 0.973959030 C22 C 0.826624150 0.746866000 1.030440220 C23 C 0.238420030 0.995943360 0.561080910 C24 C 0.312861340 1.045519670 0.504583600 C25 C 0.692731440 0.576542600 0.177352940 C26 C 0.618281750 0.526964880 0.233832730 N1 N 0.578353780 0.553503330 0.329934710 N2 N 0.709993420 0.641177610 0.230050580 N3 N 0.745305040 0.729744350 0.968340130 N4 N 0.876939120 0.817428880 0.868465530 N5 N 0.273901240 0.929354980 0.592163010 N6 N 0.405542320 1.017027640 0.492283660 O1 O 0.838806960 0.724636880 1.122625960 O2 O 0.975274570 0.815515810 1.019082350 O3 O 0.154912860 1.014242860 0.576932000 O4 O 0.291370380 1.105118910 0.473353050 O5 O 0.733013230 0.559854040 0.092858070 O6 O 0.596529210 0.468974430 0.196387310 H1 H 0.482631940 0.704279010 0.668002050 H2 H 0.501505010 0.605735420 0.516253750 H3 H 0.742694040 0.766375490 0.333241110 H4 H 0.343821500 0.800372600 0.652023920 H5 H 0.714078760 0.858429080 0.492386710 H6 H 0.587947250 0.697002270 0.846828670 H7 H 0.585019910 0.961009790 0.469013460 H8 H 0.829131370 0.857653020 0.663835010 H9 H 0.224012980 0.897279410 0.629284680 H10 H 0.453799240 1.050313920 0.454923900 H11 H 0.926685660 0.850087820 0.832301090 H12 H 0.696902590 0.697037920 1.006644130 H13 H 0.529413960 0.520242920 0.366211240 H14 H 0.759209270 0.673279720 0.191863770 #END data_TH5_01146 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 17.5092 _cell_length_b 13.2719 _cell_length_c 24.6782 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.999198110 0.242171090 0.568160090 C2 C 0.795943400 0.161980830 0.656352510 C3 C 1.041887210 0.429955870 0.570821240 C4 C 1.064914380 0.512432610 0.602279970 C5 C 0.929407520 0.203989390 0.651499650 C6 C 1.070757570 0.502891060 0.658699390 C7 C 0.790100120 0.171518520 0.599933470 C8 C 1.053577490 0.410863960 0.683719150 C9 C 1.056445940 0.161411590 0.585499940 C10 C 0.854469210 0.197481900 0.569220680 C11 C 1.010011260 0.224511680 0.672576550 C12 C 1.030890270 0.329846000 0.652365700 C13 C 1.150000790 0.030340590 0.574262040 C14 C 1.025038010 0.339404270 0.595844180 C15 C 1.099905850 0.101204850 0.551715720 C16 C 0.923553480 0.213546800 0.594978760 C17 C 0.866162350 0.178393850 0.682120260 C18 C 1.111592870 0.082103000 0.664611940 C19 C 1.062297950 0.151849690 0.642021420 C20 C 1.155840480 0.020793550 0.630681090 C21 C 1.252553100 -0.114748000 0.621738070 C22 C 1.246153930 -0.104292120 0.559933390 C23 C 0.652257540 0.128641060 0.602293880 C24 C 0.658657010 0.118201820 0.664100130 C25 C 1.112112490 0.680807250 0.667975210 C26 C 1.105705550 0.691261800 0.606170250 N1 N 1.082553040 0.605374590 0.579108540 N2 N 1.093870910 0.586892450 0.688400630 N3 N 1.195093020 -0.032193140 0.542053940 N4 N 1.206403090 -0.050689740 0.651346220 N5 N 0.719128120 0.154506010 0.576004740 N6 N 0.730448710 0.136021460 0.685295300 O1 O 1.283305690 -0.155719840 0.529383850 O2 O 1.295045770 -0.174873810 0.642678430 O3 O 0.592792230 0.115084760 0.578633580 O4 O 0.604521460 0.095960620 0.691932990 O5 O 1.131721330 0.750112470 0.696440920 O6 O 1.119968980 0.769280060 0.583144450 H1 H 0.994653110 0.249588380 0.524289930 H2 H 1.037549860 0.438137540 0.527175890 H3 H 1.058282940 0.404275710 0.727423250 H4 H 0.849330370 0.204674990 0.525568760 H5 H 1.014550440 0.217091750 0.716446870 H6 H 1.095815940 0.107991930 0.507989160 H7 H 0.870071350 0.170812460 0.725817360 H8 H 1.116543080 0.074108260 0.708234570 H9 H 0.714026230 0.161111010 0.535294680 H10 H 0.733785510 0.128859320 0.726070140 H11 H 1.211243080 -0.058449480 0.692013520 H12 H 1.191491720 -0.026172770 0.501236990 H13 H 1.078586520 0.613416220 0.538409470 H14 H 1.098352400 0.581151500 0.729185390 #END data_TH5_01147 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 41.6056 _cell_length_b 22.5437 _cell_length_c 12.6319 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.201817700 0.560741120 0.572234840 C2 C 0.195129900 0.751308380 0.574796660 C3 C 0.258801350 0.514102340 0.589568800 C4 C 0.286817990 0.507797910 0.650093660 C5 C 0.201768480 0.657048740 0.661312920 C6 C 0.289502070 0.536626330 0.748023470 C7 C 0.192444640 0.722480640 0.476867790 C8 C 0.264172810 0.571790680 0.785529180 C9 C 0.175873270 0.541868800 0.651022030 C10 C 0.194447660 0.660509170 0.471429380 C11 C 0.206785040 0.614095080 0.753474710 C12 C 0.236607370 0.577774790 0.725284090 C13 C 0.129602870 0.488759920 0.714686950 C14 C 0.233918170 0.548893270 0.627178240 C15 C 0.151592530 0.501122800 0.633614690 C16 C 0.199079170 0.628168840 0.563206850 C17 C 0.199820380 0.718196180 0.667394230 C18 C 0.156960870 0.558813400 0.829570910 C19 C 0.178561340 0.570750830 0.749127990 C20 C 0.132285370 0.517591020 0.812614110 C21 C 0.084719430 0.464192660 0.882824750 C22 C 0.081780190 0.432611020 0.775548440 C23 C 0.185468820 0.818292100 0.383107650 C24 C 0.188413420 0.849872630 0.490385120 C25 C 0.344159580 0.495629680 0.776212500 C26 C 0.341220230 0.464053110 0.668930130 N1 N 0.312606350 0.473271150 0.615872130 N2 N 0.317806210 0.529116360 0.805574510 N3 N 0.104688360 0.448084410 0.701305150 N4 N 0.109884070 0.503936380 0.891003490 N5 N 0.187793760 0.757178760 0.386793500 N6 N 0.192992590 0.813021610 0.576495600 O1 O 0.060861050 0.396839910 0.757922450 O2 O 0.066252560 0.454724710 0.954577290 O3 O 0.181410730 0.845266220 0.301636850 O4 O 0.186812540 0.903157570 0.498288690 O5 O 0.367903600 0.491300880 0.830598790 O6 O 0.362516700 0.433421570 0.633930440 H1 H 0.199730090 0.538326140 0.496086450 H2 H 0.256966630 0.491595310 0.513867440 H3 H 0.266494590 0.593918420 0.861441350 H4 H 0.192339500 0.638627790 0.395222700 H5 H 0.208872100 0.636514250 0.829619340 H6 H 0.149302960 0.478559750 0.558100900 H7 H 0.201867020 0.740946520 0.742804540 H8 H 0.158824170 0.580888000 0.905669400 H9 H 0.185809260 0.736984870 0.315504240 H10 H 0.194888860 0.834462600 0.646641820 H11 H 0.111515380 0.524401890 0.962143270 H12 H 0.102443120 0.426915690 0.631007330 H13 H 0.311020680 0.452188000 0.545297890 H14 H 0.320095960 0.549663080 0.876442370 #END data_TH5_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,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 32.4979 _cell_length_b 12.0048 _cell_length_c 18.8455 _cell_angle_alpha 90.0 _cell_angle_beta 77.4925 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.208161220 0.369643240 0.978988810 C2 C 0.154043650 0.215773730 0.814049110 C3 C 0.256088040 0.542916690 0.941570770 C4 C 0.259830250 0.651830320 0.914186140 C5 C 0.156906780 0.360068560 0.901409550 C6 C 0.225077480 0.704309330 0.895661010 C7 C 0.188795120 0.163292300 0.832575410 C8 C 0.186546640 0.647928480 0.904498980 C9 C 0.170564380 0.380386300 1.043291470 C10 C 0.207650080 0.209759080 0.885905660 C11 C 0.143843520 0.466765770 0.944703520 C12 C 0.183128710 0.540449320 0.931559610 C13 C 0.131501380 0.360710120 1.166555520 C14 C 0.217944090 0.487876300 0.950119610 C15 C 0.168577260 0.344391290 1.113664680 C16 C 0.191721720 0.307493940 0.919968210 C17 C 0.138108590 0.314777730 0.848833850 C18 C 0.099034270 0.449391560 1.076594850 C19 C 0.135748030 0.432956500 1.024732630 C20 C 0.096747560 0.413181740 1.148029910 C21 C 0.054858090 0.395367750 1.274220650 C22 C 0.092928890 0.337883720 1.294514040 C23 C 0.187464450 0.012085640 0.743404080 C24 C 0.149397460 0.069583190 0.723104130 C25 C 0.266630020 0.875753420 0.857733930 C26 C 0.304701280 0.818261230 0.878022090 N1 N 0.297546610 0.711035720 0.904495890 N2 N 0.230226200 0.812694430 0.868608860 N3 N 0.127830730 0.326039470 1.238265090 N4 N 0.060506800 0.427681180 1.202377370 N5 N 0.203598730 0.064951970 0.796582200 N6 N 0.136278240 0.166609950 0.760698810 O1 O 0.092174500 0.305544380 1.355438750 O2 O 0.022389420 0.410936480 1.318241450 O3 O 0.202084120 -0.073273850 0.714681660 O4 O 0.132305740 0.032134240 0.677463120 O5 O 0.268616560 0.969448710 0.833967580 O6 O 0.338407620 0.864053460 0.871151560 H1 H 0.235183570 0.328834310 0.993393020 H2 H 0.283182900 0.503048120 0.955748060 H3 H 0.159837730 0.689307170 0.889991670 H4 H 0.234539220 0.168469990 0.899842750 H5 H 0.116820830 0.507567780 0.930295800 H6 H 0.195300860 0.303681630 1.128573090 H7 H 0.111192470 0.354736770 0.834091980 H8 H 0.071951120 0.489918090 1.062821080 H9 H 0.228673700 0.026096070 0.809384940 H10 H 0.111164640 0.203556980 0.746741000 H11 H 0.035151830 0.465446880 1.189817520 H12 H 0.152667850 0.288009670 1.252458820 H13 H 0.322922290 0.674219320 0.917624940 H14 H 0.205408740 0.851677370 0.854990490 #END data_TH5_01149 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 22.0791 _cell_length_b 11.5436 _cell_length_c 16.0664 _cell_angle_alpha 90.0 _cell_angle_beta 111.8022 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.455244800 0.810853400 0.338573360 C2 C 0.356881970 0.850381700 0.053323030 C3 C 0.408679720 0.924276130 0.441583680 C4 C 0.355595690 0.944724120 0.467433010 C5 C 0.366220460 0.770905290 0.195975980 C6 C 0.297036530 0.884104780 0.426012220 C7 C 0.415441710 0.910997630 0.094742110 C8 C 0.291499540 0.802976950 0.358697070 C9 C 0.463486580 0.679675290 0.350420440 C10 C 0.449487980 0.901294220 0.187423900 C11 C 0.346868350 0.698664370 0.261914010 C12 C 0.344130270 0.783331260 0.333590440 C13 C 0.519979160 0.499477630 0.400640160 C14 C 0.402795720 0.844058490 0.375087410 C15 C 0.520775960 0.620654050 0.396031730 C16 C 0.424885240 0.831632880 0.237470490 C17 C 0.332305290 0.779994250 0.104539990 C18 C 0.403599780 0.499351030 0.313139910 C19 C 0.404822100 0.618945330 0.308922020 C20 C 0.461421420 0.438857220 0.359214460 C21 C 0.516909760 0.250280120 0.409049150 C22 C 0.581057690 0.316686980 0.454426480 C23 C 0.408563980 0.995737490 -0.050367090 C24 C 0.344410070 0.929342640 -0.095739560 C25 C 0.245636770 0.985057320 0.519242760 C26 C 0.309784480 1.051470170 0.564612590 N1 N 0.358927580 1.024632600 0.534066850 N2 N 0.245490090 0.907206710 0.453828430 N3 N 0.576327420 0.435782390 0.445745940 N4 N 0.462892590 0.318351410 0.365495070 N5 N 0.438078910 0.980006930 0.041195990 N6 N 0.324644020 0.862577950 -0.039039570 O1 O 0.631845630 0.267675370 0.494719460 O2 O 0.514253400 0.145946400 0.411551480 O3 O 0.431298260 1.057179210 -0.092201980 O4 O 0.313691860 0.935480070 -0.175373420 O5 O 0.198839190 1.000295100 0.539637780 O6 O 0.316428570 1.122047630 0.622800500 H1 H 0.500779090 0.857989000 0.370778930 H2 H 0.453794370 0.971662760 0.474074980 H3 H 0.245950890 0.756517030 0.327057410 H4 H 0.494775390 0.948586890 0.218830010 H5 H 0.301333890 0.651531590 0.229701950 H6 H 0.566366440 0.666751630 0.428331140 H7 H 0.286931630 0.733432580 0.071818600 H8 H 0.358530050 0.451594960 0.281301940 H9 H 0.480306420 1.024301240 0.070161470 H10 H 0.282292740 0.819332940 -0.069892680 H11 H 0.420980320 0.273381390 0.335917080 H12 H 0.618989590 0.478364020 0.475988130 H13 H 0.400899160 1.069088170 0.564580880 H14 H 0.202889080 0.864103020 0.424528020 #END data_TH5_01150 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.8272 _cell_length_b 8.9158 _cell_length_c 22.7812 _cell_angle_alpha 90.0 _cell_angle_beta 101.9155 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.828597930 0.610086910 0.360228850 C2 C 0.571722800 0.684223530 0.220337790 C3 C 0.975123810 0.797129330 0.367539500 C4 C 1.008505820 0.945579450 0.375576950 C5 C 0.675025480 0.740331460 0.316367140 C6 C 0.943242940 1.059869310 0.384236490 C7 C 0.636982610 0.569930940 0.211678750 C8 C 0.844529380 1.025829290 0.384865770 C9 C 0.784707730 0.585439000 0.415801570 C10 C 0.721767970 0.540964660 0.255761000 C11 C 0.707813760 0.821604400 0.376254570 C12 C 0.812197240 0.879016630 0.376895820 C13 C 0.756975750 0.460542900 0.504460220 C14 C 0.877578620 0.764519760 0.368221850 C15 C 0.803596200 0.466370820 0.455425320 C16 C 0.740404660 0.625834780 0.307691950 C17 C 0.591175800 0.769672360 0.273089020 C18 C 0.672995160 0.695057390 0.472750360 C19 C 0.719323800 0.699932360 0.424475840 C20 C 0.691707720 0.574826160 0.513117790 C21 C 0.660076950 0.451445750 0.604912810 C22 C 0.731572540 0.326250560 0.595427590 C23 C 0.533542500 0.506724330 0.112293650 C24 C 0.462056600 0.631938260 0.121776940 C25 C 1.075138300 1.251857200 0.392205100 C26 C 1.146629240 1.126658560 0.382714100 N1 N 1.106051970 0.984546210 0.375269160 N2 N 0.979629060 1.205941970 0.392042780 N3 N 0.773410620 0.343085250 0.545727460 N4 N 0.646973650 0.564466510 0.562497080 N5 N 0.614715390 0.487744520 0.158528010 N6 N 0.488293930 0.709135350 0.175303960 O1 O 0.749576030 0.220898020 0.629208710 O2 O 0.618530700 0.450407970 0.646601840 O3 O 0.519316580 0.430706280 0.067479910 O4 O 0.388280490 0.660251770 0.084860970 O5 O 1.101097990 1.381039410 0.399261420 O6 O 1.232148220 1.151535350 0.381856960 H1 H 0.879342400 0.521216220 0.353494550 H2 H 1.026247830 0.709489120 0.360871850 H3 H 0.794612090 1.115135960 0.391601780 H4 H 0.771812000 0.452234690 0.248614590 H5 H 0.657064260 0.910471810 0.382984760 H6 H 0.853993450 0.377327460 0.449131500 H7 H 0.540178540 0.857885180 0.279350710 H8 H 0.622341960 0.782948810 0.479859740 H9 H 0.661155620 0.404834590 0.151640860 H10 H 0.440485780 0.791303120 0.180921350 H11 H 0.599661630 0.646169440 0.569338390 H12 H 0.820353700 0.259723230 0.540060510 H13 H 1.154044790 0.903216890 0.369055390 H14 H 0.933369080 1.289675820 0.398342710 #END data_TH5_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 19.6152 _cell_length_b 25.9202 _cell_length_c 10.9113 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.262006120 0.181082940 0.316672380 C2 C 0.078888600 0.131599470 0.133649680 C3 C 0.262703990 0.178799210 0.555143550 C4 C 0.256485300 0.149252260 0.662102270 C5 C 0.183411970 0.114949490 0.241946270 C6 C 0.244287450 0.096069340 0.654141570 C7 C 0.091086960 0.184781890 0.141605850 C8 C 0.238293480 0.072378120 0.539214220 C9 C 0.318138910 0.152191810 0.247873140 C10 C 0.149901530 0.203030900 0.200201770 C11 C 0.239430680 0.082656470 0.301938130 C12 C 0.244496370 0.101828220 0.434112650 C13 C 0.422859720 0.141353650 0.136081310 C14 C 0.256717640 0.155107090 0.442087760 C15 C 0.376155510 0.173413070 0.196434470 C16 C 0.195631710 0.168228070 0.249919610 C17 C 0.125492130 0.096607950 0.184278230 C18 C 0.351744640 0.066993660 0.180492050 C19 C 0.305918120 0.098912870 0.239893650 C20 C 0.410660090 0.088171460 0.128112610 C21 C 0.518035260 0.074510040 0.012521450 C22 C 0.531398190 0.132769140 0.021246990 C23 C -0.016075770 0.204433170 0.030323580 C24 C -0.029441990 0.146173230 0.021617660 C25 C 0.243456590 0.087548090 0.880555690 C26 C 0.256813450 0.145808710 0.889276200 N1 N 0.262080160 0.171204260 0.778322130 N2 N 0.238450080 0.068181950 0.762901980 N3 N 0.482121760 0.160756870 0.082664040 N4 N 0.458487760 0.057735170 0.067223520 N5 N 0.043356800 0.218189430 0.089961790 N6 N 0.019729920 0.115167970 0.074540010 O1 O 0.581541210 0.152444360 -0.022696260 O2 O 0.557051250 0.045648070 -0.038671820 O3 O -0.054992870 0.235767980 -0.012169860 O4 O -0.079498760 0.128970270 -0.028115330 O5 O 0.237770570 0.060810640 0.970569640 O6 O 0.262248550 0.167611290 0.986555670 H1 H 0.271489930 0.222436670 0.322859430 H2 H 0.272147570 0.219941370 0.562318630 H3 H 0.228848650 0.031182360 0.534065640 H4 H 0.158861630 0.244276660 0.205865490 H5 H 0.229942450 0.041303460 0.295745400 H6 H 0.386081520 0.214532310 0.202088480 H7 H 0.115568940 0.055515140 0.177615180 H8 H 0.342782240 0.025775210 0.173807300 H9 H 0.051475550 0.256704170 0.094985710 H10 H 0.010228890 0.076872800 0.068082040 H11 H 0.450373980 0.019258590 0.060733190 H12 H 0.491623060 0.199090580 0.087669610 H13 H 0.270876760 0.209572140 0.785529380 H14 H 0.229637750 0.029738720 0.758613410 #END data_TH5_01152 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.885 _cell_length_b 17.615 _cell_length_c 20.1911 _cell_angle_alpha 90.0 _cell_angle_beta 58.633 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.296102660 0.214392630 0.338224850 C2 C -0.033722170 0.365648300 0.501500310 C3 C 0.263934740 0.070151620 0.370961610 C4 C 0.179903590 0.004775280 0.386357390 C5 C 0.058341200 0.273415480 0.398710430 C6 C 0.051039490 0.008312350 0.386571510 C7 C 0.095142090 0.362113820 0.501284880 C8 C 0.006069760 0.077229720 0.371392500 C9 C 0.318029700 0.239870160 0.260407930 C10 C 0.206123020 0.313834530 0.449348390 C11 C 0.057611040 0.220939620 0.338621720 C12 C 0.089653240 0.141481630 0.356257060 C13 C 0.448811390 0.280849580 0.127319630 C14 C 0.218751750 0.137937810 0.356041010 C15 C 0.447305680 0.258415750 0.194320670 C16 C 0.187437200 0.269873100 0.398495740 C17 C -0.051745150 0.320908720 0.449778450 C18 C 0.189445370 0.265501970 0.194750460 C19 C 0.188932200 0.243416500 0.260622830 C20 C 0.319947360 0.284391950 0.127534740 C21 C 0.448723040 0.326789170 -0.009640210 C22 C 0.589887440 0.322911290 -0.009874990 C23 C 0.006287900 0.457033280 0.607217360 C24 C -0.134884980 0.460900070 0.607458310 C25 C 0.004943070 -0.128778240 0.417854170 C26 C 0.146103120 -0.132651470 0.417625690 N1 N 0.220474980 -0.064963320 0.401765150 N2 N -0.029153460 -0.058111740 0.402181420 N3 N 0.576117190 0.300139230 0.059175550 N4 N 0.326487130 0.307004080 0.059593340 N5 N 0.108393870 0.407615060 0.553738110 N6 N -0.141228300 0.414466900 0.554150850 O1 O 0.704403050 0.338736120 -0.066618740 O2 O 0.445636620 0.345831570 -0.066192160 O3 O 0.025873410 0.494692640 0.650855420 O4 O -0.232921000 0.501773700 0.651303420 O5 O -0.070374570 -0.183836290 0.430883890 O6 O 0.188383810 -0.190934770 0.430472930 H1 H 0.396303300 0.211644330 0.338058940 H2 H 0.363513190 0.066800110 0.370932920 H3 H -0.093864600 0.079354520 0.371699510 H4 H 0.305451910 0.311521450 0.449657050 H5 H -0.042593290 0.223692480 0.338791810 H6 H 0.547663300 0.255862240 0.193541470 H7 H -0.151923130 0.324072500 0.450416600 H8 H 0.090292510 0.268433880 0.194304840 H9 H 0.200844040 0.405675560 0.554260250 H10 H -0.234897020 0.417627250 0.554987650 H11 H 0.234298670 0.309830240 0.058865190 H12 H 0.670040410 0.297858260 0.058139970 H13 H 0.313263910 -0.068397680 0.401823170 H14 H -0.122469790 -0.056440620 0.402539960 #END data_TH5_01153 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.3224 _cell_length_b 7.5164 _cell_length_c 18.8029 _cell_angle_alpha 90.0 _cell_angle_beta 88.6644 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.248610710 0.648006580 0.258378190 C2 C 0.092631240 0.808770060 0.111726790 C3 C 0.362465850 0.512687360 0.205125830 C4 C 0.421004120 0.535642420 0.160681710 C5 C 0.200169460 0.851997580 0.171290810 C6 C 0.431166280 0.696364490 0.124088830 C7 C 0.082467370 0.648052500 0.148320850 C8 C 0.382799850 0.834297040 0.131900080 C9 C 0.253797810 0.808185970 0.308060370 C10 C 0.131600600 0.589327100 0.196687150 C11 C 0.267417060 0.945457790 0.190654830 C12 C 0.325167450 0.810518310 0.175869730 C13 C 0.255283890 0.965434740 0.419435800 C14 C 0.314987670 0.649507020 0.212529870 C15 C 0.249454370 0.805772640 0.381574300 C16 C 0.189988210 0.690987430 0.207949840 C17 C 0.151938570 0.910939630 0.123460140 C18 C 0.269781390 1.127384790 0.308352020 C19 C 0.263975790 0.969200330 0.271401580 C20 C 0.265441150 1.126158410 0.382843480 C21 C 0.267456440 1.295763800 0.495932690 C22 C 0.256327100 1.119698700 0.536017900 C23 C -0.028864780 0.595991760 0.088647600 C24 C -0.017727450 0.772045900 0.048554740 C25 C 0.540910680 0.586497230 0.068915570 C26 C 0.529775470 0.410427150 0.108997310 N1 N 0.470436440 0.402036710 0.151330530 N2 N 0.490121650 0.713375270 0.080444070 N3 N 0.251279670 0.970445000 0.493541090 N4 N 0.270953160 1.281791810 0.422655960 N5 N 0.022728480 0.550718460 0.134996770 N6 N 0.042414130 0.862057170 0.064113900 O1 O 0.252320110 1.113226010 0.600133680 O2 O 0.272733680 1.435967240 0.526653400 O3 O -0.079278500 0.504336160 0.079994360 O4 O -0.058857840 0.827055010 0.006492660 O5 O 0.590653890 0.611290900 0.030142380 O6 O 0.570237880 0.288523530 0.103612040 H1 H 0.240707000 0.523034360 0.286831740 H2 H 0.355088310 0.387748900 0.233215860 H3 H 0.391154170 0.958186170 0.103333450 H4 H 0.123238360 0.464711990 0.224738670 H5 H 0.275315690 1.070428760 0.162199020 H6 H 0.241598310 0.682078010 0.410413690 H7 H 0.159309410 1.035158710 0.094859880 H8 H 0.277649960 1.252526040 0.280538190 H9 H 0.014675730 0.434377420 0.161030770 H10 H 0.049044060 0.977829550 0.037292320 H11 H 0.278301240 1.398896270 0.396970120 H12 H 0.243949320 0.855423970 0.520703790 H13 H 0.463795290 0.285208760 0.177403440 H14 H 0.498162250 0.828678700 0.053673390 #END data_TH5_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 34.8916 _cell_length_b 20.9223 _cell_length_c 22.3189 _cell_angle_alpha 90.0 _cell_angle_beta 20.2976 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.399611710 1.243084690 0.050112440 C2 C 0.176401280 1.334102180 0.500989380 C3 C 0.580900040 1.194894450 -0.172192670 C4 C 0.630002580 1.151287460 -0.204672980 C5 C 0.257638420 1.241169200 0.336212510 C6 C 0.563812310 1.111817990 -0.071740960 C7 C 0.242587580 1.373571800 0.368062240 C8 C 0.448450700 1.115915620 0.093811150 C9 C 0.323624120 1.199655230 0.124987940 C10 C 0.316711740 1.346486190 0.218377510 C11 C 0.277111290 1.170038520 0.296133670 C12 C 0.400670210 1.159088080 0.124749480 C13 C 0.241729480 1.154057510 0.156655290 C14 C 0.466980150 1.198627980 -0.008423740 C15 C 0.316124800 1.196785790 0.074211120 C16 C 0.323946420 1.280710030 0.203043030 C17 C 0.184265000 1.267503960 0.484378800 C18 C 0.183667180 1.117811170 0.340224090 C19 C 0.257310820 1.160115840 0.258165040 C20 C 0.175533580 1.114591200 0.289595030 C21 C 0.088030970 1.065738430 0.328444560 C22 C 0.160542910 1.108973740 0.182818970 C23 C 0.161929440 1.471213220 0.531707100 C24 C 0.089431200 1.427975180 0.677318910 C25 C 0.728754840 1.061186830 -0.267796400 C26 C 0.801263640 1.104427810 -0.413414790 N1 N 0.744395620 1.145601190 -0.367352850 N2 N 0.616176820 1.069144180 -0.109845650 N3 N 0.230908190 1.149256140 0.110491860 N4 N 0.102673720 1.072805700 0.368020820 N5 N 0.232035780 1.439561750 0.390084150 N6 N 0.103817120 1.363104070 0.647588120 O1 O 0.155917120 1.107590800 0.135585430 O2 O 0.023009470 1.028328000 0.402511480 O3 O 0.157510430 1.528764070 0.541250630 O4 O 0.024621980 1.449502940 0.808166000 O5 O 0.767961470 1.023058330 -0.290697770 O6 O 0.900880090 1.102329610 -0.557631910 H1 H 0.451077180 1.273776250 -0.053248500 H2 H 0.632888880 1.225228800 -0.276001290 H3 H 0.397963930 1.085145030 0.195810590 H4 H 0.367575610 1.377468130 0.116234050 H5 H 0.225641580 1.139351120 0.399502560 H6 H 0.366990970 1.227127340 -0.028553690 H7 H 0.132650960 1.237378190 0.588042900 H8 H 0.132046370 1.087050910 0.443281150 H9 H 0.279289780 1.468678910 0.295187060 H10 H 0.055486670 1.335215730 0.744667390 H11 H 0.054332750 1.044001440 0.464224570 H12 H 0.278162120 1.177457570 0.014709550 H13 H 0.793274660 1.173796610 -0.464642170 H14 H 0.569461030 1.040329760 -0.015152910 #END data_TH5_01155 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 31.4195 _cell_length_b 12.2439 _cell_length_c 16.92 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.624211190 0.590524700 0.806569710 C2 C 0.495413500 0.646881000 0.729906990 C3 C 0.676063150 0.756299960 0.805535570 C4 C 0.685390650 0.861371070 0.833416750 C5 C 0.551699460 0.657972100 0.825938790 C6 C 0.657658740 0.913178850 0.886395130 C7 C 0.523144400 0.595070150 0.676929640 C8 C 0.620569790 0.859971210 0.911545730 C9 C 0.618451700 0.527097040 0.883647330 C10 C 0.565419220 0.574708230 0.698809550 C11 C 0.572886750 0.686405870 0.904617130 C12 C 0.611606300 0.756278620 0.883732720 C13 C 0.628689140 0.381207630 0.976947420 C14 C 0.639388800 0.704376330 0.830659830 C15 C 0.637395270 0.428865400 0.903410110 C16 C 0.579480860 0.606070000 0.772865110 C17 C 0.509926780 0.678384320 0.804822620 C18 C 0.581899570 0.532526380 1.009418270 C19 C 0.590668390 0.578996020 0.936720730 C20 C 0.600955090 0.433010620 1.029923750 C21 C 0.610213320 0.285064340 1.128577020 C22 C 0.640593600 0.228314440 1.070542530 C23 C 0.466420920 0.581190800 0.575468470 C24 C 0.436043410 0.637957420 0.633501120 C25 C 0.703772140 1.077443480 0.891697680 C26 C 0.734149640 1.020693340 0.833656930 N1 N 0.721914560 0.917342540 0.809971040 N2 N 0.668193900 1.017702500 0.912596160 N3 N 0.646931490 0.282322380 0.999800570 N4 N 0.593205130 0.382670720 1.102422410 N5 N 0.507347910 0.565147480 0.603032110 N6 N 0.453628440 0.665503160 0.705658680 O1 O 0.657616620 0.142561400 1.086058970 O2 O 0.601932270 0.246600030 1.192447680 O3 O 0.455105260 0.552821870 0.510447450 O4 O 0.399420990 0.656894480 0.616825310 O5 O 0.710699070 1.167902340 0.917003600 O6 O 0.766382980 1.063875960 0.810600610 H1 H 0.645773830 0.550238880 0.765374380 H2 H 0.697743120 0.716916250 0.764539180 H3 H 0.599314010 0.900799990 0.952567810 H4 H 0.586627030 0.534553300 0.657355840 H5 H 0.551321510 0.726690420 0.945808380 H6 H 0.658911720 0.388092310 0.862829860 H7 H 0.488199840 0.718436460 0.845392050 H8 H 0.560477050 0.571955150 1.050856470 H9 H 0.527000290 0.527655410 0.564141490 H10 H 0.433231040 0.702847790 0.743280070 H11 H 0.573247080 0.419114590 1.141298230 H12 H 0.667024680 0.243942410 0.962160170 H13 H 0.742242400 0.880977560 0.771722320 H14 H 0.648472500 1.056157570 0.950869260 #END data_TH5_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 22.0389 _cell_length_b 21.5505 _cell_length_c 22.1764 _cell_angle_alpha 90.0 _cell_angle_beta 121.389 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.078651910 0.216512310 0.100147180 C2 C 0.195737510 0.354282080 0.061265790 C3 C -0.058480270 0.230388170 0.036816310 C4 C -0.123642820 0.235248770 -0.027147330 C5 C 0.119848410 0.264660920 0.027936900 C6 C -0.125894530 0.232221210 -0.091427230 C7 C 0.197991680 0.357308770 0.125546320 C8 C -0.062985990 0.224331840 -0.091810660 C9 C 0.107628490 0.155375730 0.090299580 C10 C 0.160853520 0.313636250 0.140944500 C11 C 0.074485430 0.210909700 -0.018816450 C12 C 0.001098810 0.219578320 -0.028439230 C13 C 0.158776170 0.053131290 0.120036580 C14 C 0.003354400 0.222610080 0.035956830 C15 C 0.134109950 0.106200580 0.137184930 C16 C 0.122105140 0.267693870 0.092332840 C17 C 0.156344090 0.307578840 0.012313950 C18 C 0.129612040 0.100144160 0.008563300 C19 C 0.105375340 0.152343250 0.025904620 C20 C 0.156529350 0.050105000 0.055759330 C21 C 0.209137540 -0.055429170 0.083399120 C22 C 0.211601210 -0.052113070 0.153813230 C23 C 0.276335500 0.449822340 0.162916500 C24 C 0.273860820 0.446510160 0.092495940 C25 C -0.256903540 0.245126030 -0.159481560 C26 C -0.254436120 0.248447570 -0.089065170 N1 N -0.187515170 0.243137390 -0.029261010 N2 N -0.191877330 0.237273760 -0.153779990 N3 N 0.185979830 0.002276880 0.165388310 N4 N 0.181629860 -0.003584430 0.040874680 N5 N 0.237846510 0.404546730 0.172676170 N6 N 0.233485060 0.398680400 0.048159060 O1 O 0.234397760 -0.094248530 0.195825590 O2 O 0.229869740 -0.100331440 0.066743510 O3 O 0.309678240 0.489337770 0.206418550 O4 O 0.305134480 0.483270490 0.077324900 O5 O -0.311980130 0.249148300 -0.215648240 O6 O -0.307456170 0.255243550 -0.086565180 H1 H 0.080404590 0.218867100 0.150130270 H2 H -0.057322000 0.232788000 0.086285490 H3 H -0.065314060 0.222047720 -0.141860570 H4 H 0.162946150 0.316393460 0.190857140 H5 H 0.072736590 0.208558640 -0.068797820 H6 H 0.136084750 0.108072590 0.187079810 H7 H 0.154951500 0.305647200 -0.037291780 H8 H 0.128109170 0.097331310 -0.041056800 H9 H 0.239979080 0.407323690 0.219316990 H10 H 0.232357070 0.397088370 0.001958730 H11 H 0.180343230 -0.006448860 -0.005346120 H12 H 0.187946310 0.003786570 0.212004890 H13 H -0.186729710 0.245416980 0.016739750 H14 H -0.194345810 0.235173590 -0.200616820 #END data_TH5_01157 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.0229 _cell_length_b 9.0442 _cell_length_c 33.7363 _cell_angle_alpha 90.0 _cell_angle_beta 45.2429 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.566527690 0.059550820 0.326926280 C2 C 0.773100170 0.055478160 0.378569750 C3 C 0.632401540 -0.141653280 0.256028090 C4 C 0.642213830 -0.292431640 0.244053470 C5 C 0.607638110 -0.037642820 0.381437710 C6 C 0.603130160 -0.398742390 0.283442660 C7 C 0.812181120 0.161791790 0.339182430 C8 C 0.554197400 -0.354386130 0.334846780 C9 C 0.419018730 0.073259250 0.382094790 C10 C 0.748331840 0.168097530 0.320894260 C11 C 0.494195770 -0.137199340 0.399824700 C12 C 0.544848780 -0.205343420 0.346323520 C13 C 0.195334980 0.173691840 0.447819670 C14 C 0.584000540 -0.098840470 0.306863570 C15 C 0.327668910 0.176209060 0.394981190 C16 C 0.646791680 0.068860530 0.341978170 C17 C 0.670125470 -0.044643620 0.399712840 C18 C 0.249463390 -0.036509620 0.473802520 C19 C 0.379864800 -0.033240080 0.421556230 C20 C 0.156252830 0.067388640 0.487210340 C21 C -0.076144900 0.165924600 0.556798270 C22 C -0.033330790 0.282378560 0.513648150 C23 C 0.984545810 0.262776650 0.334392030 C24 C 0.941742100 0.146303850 0.377536050 C25 C 0.661344280 -0.603268040 0.220535970 C26 C 0.704169010 -0.486808590 0.177384890 N1 N 0.690321650 -0.341545540 0.193463650 N2 N 0.614613820 -0.547484420 0.269765150 N3 N 0.099304590 0.274899230 0.462946690 N4 N 0.023598170 0.068977200 0.539253080 N5 N 0.915071980 0.259167060 0.319278490 N6 N 0.839359130 0.053232180 0.395580570 O1 O -0.110687200 0.373674510 0.523632920 O2 O -0.189175500 0.160185370 0.602727970 O3 O 1.072766070 0.350909340 0.315223300 O4 O 0.994312310 0.137387820 0.394306620 O5 O 0.668348330 -0.734138360 0.211753770 O6 O 0.746864940 -0.520652370 0.132649590 H1 H 0.596918900 0.142217620 0.296298950 H2 H 0.662920450 -0.060248080 0.225248170 H3 H 0.524213510 -0.437573500 0.365048110 H4 H 0.779350270 0.250821590 0.290389540 H5 H 0.463811230 -0.219861250 0.430452240 H6 H 0.356893220 0.258962340 0.364790860 H7 H 0.640630710 -0.126509360 0.430191930 H8 H 0.218180760 -0.118335970 0.504597890 H9 H 0.944384150 0.336559880 0.290818640 H10 H 0.812233890 -0.022928830 0.424003540 H11 H -0.006108790 -0.007126070 0.568132980 H12 H 0.126047550 0.352337620 0.434938170 H13 H 0.718950540 -0.266058240 0.164599550 H14 H 0.586781360 -0.625538800 0.297791430 #END data_TH5_01158 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.0296 _cell_length_b 10.6393 _cell_length_c 18.317 _cell_angle_alpha 90.0 _cell_angle_beta 114.5106 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.704238230 0.659104780 0.263012480 C2 C 0.696266310 0.257837960 0.289264020 C3 C 0.840230100 0.773253800 0.349542890 C4 C 0.923775540 0.786294070 0.369652780 C5 C 0.735108370 0.443423100 0.238674380 C6 C 0.961336420 0.711264620 0.331829200 C7 C 0.658703050 0.332865440 0.327085120 C8 C 0.915391800 0.623114050 0.273858190 C9 C 0.667724410 0.677171260 0.172043400 C10 C 0.659471350 0.464032630 0.320526450 C11 C 0.773752300 0.520245000 0.193011870 C12 C 0.832968970 0.610852460 0.254372660 C13 C 0.578131270 0.762352380 0.044027160 C14 C 0.795339860 0.686019330 0.292263430 C15 C 0.604526400 0.756921580 0.127492400 C16 C 0.697478990 0.518586600 0.276565390 C17 C 0.734637280 0.313895380 0.244841550 C18 C 0.679679610 0.606776690 0.051804470 C19 C 0.705350940 0.602002880 0.134150590 C20 C 0.615687730 0.687317230 0.006202540 C21 C 0.525102660 0.771617750 -0.127520870 C22 C 0.483959220 0.853812190 -0.086085910 C23 C 0.616891370 0.145077260 0.380987490 C24 C 0.658047540 0.062886770 0.339561560 C25 C 1.095487990 0.811087850 0.409847930 C26 C 1.054342630 0.893272670 0.451286780 N1 N 0.971824940 0.872742480 0.426966090 N2 N 1.044586170 0.727399180 0.353698100 N3 N 0.514710360 0.841096740 -0.003681690 N4 N 0.587460950 0.695738540 -0.076953890 N5 N 0.621261210 0.273101350 0.370654880 N6 N 0.694019860 0.127762680 0.297384620 O1 O 0.428673650 0.924334810 -0.123298560 O2 O 0.504103780 0.773680010 -0.199251280 O3 O 0.583214200 0.100295430 0.419747220 O4 O 0.658667540 -0.050369090 0.343816340 O5 O 1.167285300 0.819524290 0.425562660 O6 O 1.091861870 0.970171340 0.501531730 H1 H 0.675030430 0.717443030 0.292422710 H2 H 0.811744470 0.831799160 0.379176800 H3 H 0.945059880 0.565493910 0.244936720 H4 H 0.630216780 0.521257170 0.350039490 H5 H 0.802957820 0.461898400 0.163603360 H6 H 0.575040920 0.815399520 0.156183650 H7 H 0.763533440 0.254959660 0.215793730 H8 H 0.708339150 0.549082060 0.021934890 H9 H 0.593875390 0.326052800 0.398298330 H10 H 0.720891360 0.072355450 0.270408970 H11 H 0.613990220 0.642122810 -0.105116400 H12 H 0.486991490 0.895840100 0.022783900 H13 H 0.945554710 0.927575220 0.454801690 H14 H 1.072562700 0.673880840 0.326900390 #END data_TH5_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 33.9434 _cell_length_b 9.1447 _cell_length_c 53.3913 _cell_angle_alpha 90.0 _cell_angle_beta 159.6807 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.395840840 1.102283040 0.000424320 C2 C 0.757057430 1.118498970 0.204148960 C3 C 0.323945950 1.011850910 0.000973410 C4 C 0.322440230 1.032153890 0.026086780 C5 C 0.583003330 1.213274630 0.117402740 C6 C 0.382208600 1.148841340 0.072481370 C7 C 0.697290060 1.001815010 0.157754220 C8 C 0.443547820 1.245344780 0.093812780 C9 C 0.355793350 1.251453620 -0.032872180 C10 C 0.579583140 0.991143010 0.090770970 C11 C 0.506456480 1.318238150 0.086288170 C12 C 0.444583440 1.224503280 0.068775540 C13 C 0.244109790 1.421779860 -0.123348270 C14 C 0.384705140 1.107606640 0.022295930 C15 C 0.270535990 1.277544020 -0.100927020 C16 C 0.523128050 1.096377950 0.070924750 C17 C 0.699183010 1.224640000 0.183610550 C18 C 0.390141100 1.511038900 -0.008088410 C19 C 0.415672320 1.368352620 0.013607050 C20 C 0.303882670 1.538467130 -0.076952470 C21 C 0.191552060 1.719494700 -0.168043480 C22 C 0.126076210 1.591668530 -0.218867110 C23 C 0.873901760 0.898678230 0.244992790 C24 C 0.939377070 1.026495340 0.295819990 C25 C 0.320852350 1.076501090 0.078577510 C26 C 0.255385840 0.948667570 0.027758570 N1 N 0.262583400 0.938838090 0.006270820 N2 N 0.378364150 1.164875450 0.096144390 N3 N 0.158974310 1.454130840 -0.191366720 N4 N 0.274766570 1.680171340 -0.101489860 N5 N 0.758302100 0.898738110 0.180387940 N6 N 0.874078060 1.124777190 0.270258000 O1 O 0.051243560 1.610872910 -0.278564560 O2 O 0.171254360 1.845192300 -0.185404060 O3 O 0.920728230 0.805157610 0.260752500 O4 O 1.040754330 1.039452970 0.353928790 O5 O 0.321637280 1.097558180 0.101366280 O6 O 0.201637670 0.863212920 0.008214070 H1 H 0.349368720 1.011550110 -0.035650100 H2 H 0.277389120 0.921177530 -0.034925500 H3 H 0.489529560 1.335323230 0.129745550 H4 H 0.534119200 0.900377480 0.055257130 H5 H 0.552936270 1.408967470 0.122366220 H6 H 0.223750790 1.187998810 -0.137259220 H7 H 0.746251500 1.314533920 0.219923970 H8 H 0.435898880 1.602151020 0.027410910 H9 H 0.716293190 0.813853620 0.147457470 H10 H 0.918389750 1.208410530 0.304336050 H11 H 0.317186100 1.765564010 -0.068587270 H12 H 0.115075580 1.370994710 -0.225468550 H13 H 0.219023920 0.854060550 -0.027198500 H14 H 0.421114490 1.248634550 0.129674280 #END data_TH5_01160 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.7477 _cell_length_b 28.1452 _cell_length_c 12.3709 _cell_angle_alpha 90.0 _cell_angle_beta 83.2511 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.532663480 0.610524120 0.182655660 C2 C 0.238398860 0.691634610 0.025407570 C3 C 0.673127790 0.655264970 0.317374520 C4 C 0.671050740 0.682116750 0.412934310 C5 C 0.310447090 0.650523350 0.179611550 C6 C 0.544853360 0.693278780 0.474059870 C7 C 0.364592600 0.680471470 -0.035719440 C8 C 0.420601290 0.677601980 0.439687820 C9 C 0.450408260 0.566507150 0.223391920 C10 C 0.464146480 0.654150260 0.011411660 C11 C 0.299106960 0.631182040 0.295780520 C12 C 0.423590560 0.651119320 0.345272440 C13 C 0.401268650 0.483226910 0.248694390 C14 C 0.550016250 0.639936300 0.284037600 C15 C 0.489154170 0.519638620 0.205371530 C16 C 0.436870400 0.639340970 0.118375100 C17 C 0.211619860 0.676487860 0.133731490 C18 C 0.236623260 0.541973200 0.327675040 C19 C 0.323979970 0.577689070 0.284624770 C20 C 0.275067270 0.494388430 0.309813320 C21 C 0.218516990 0.409068790 0.338765350 C22 C 0.356762970 0.396841830 0.271808850 C23 C 0.296220200 0.722316830 -0.197539180 C24 C 0.157982990 0.734549570 -0.130572980 C25 C 0.663705020 0.737292070 0.609766900 C26 C 0.801948790 0.725067680 0.542801360 N1 N 0.792121070 0.698451320 0.450158670 N2 N 0.547660170 0.720074520 0.568566450 N3 N 0.435338530 0.435413610 0.232963770 N4 N 0.190864910 0.457035300 0.351356860 N5 N 0.386828320 0.696265350 -0.143173280 N6 N 0.142369560 0.717886230 -0.024765380 O1 O 0.393483050 0.356298200 0.254664460 O2 O 0.140074970 0.378711820 0.377418980 O3 O 0.323078860 0.734714520 -0.291051580 O4 O 0.069679520 0.757143600 -0.168289470 O5 O 0.657677380 0.760349540 0.692476710 O6 O 0.911096490 0.737944700 0.569713680 H1 H 0.630789230 0.601844800 0.135123680 H2 H 0.771375710 0.646817190 0.270651810 H3 H 0.323469300 0.686437710 0.487597920 H4 H 0.561504130 0.645699600 -0.036616620 H5 H 0.200977550 0.639862870 0.343305370 H6 H 0.586622300 0.510614910 0.158174910 H7 H 0.113596450 0.685317090 0.180338740 H8 H 0.138702820 0.550230140 0.375102620 H9 H 0.477477420 0.688474260 -0.188336800 H10 H 0.050765160 0.726220690 0.018358670 H11 H 0.099408620 0.464543250 0.395664810 H12 H 0.526143130 0.426801480 0.188988120 H13 H 0.884053940 0.690676580 0.406863180 H14 H 0.457332840 0.728416260 0.613559990 #END data_TH5_01161 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.2352 _cell_length_b 35.8226 _cell_length_c 12.2524 _cell_angle_alpha 90.0 _cell_angle_beta 118.4843 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.695888960 0.871403340 0.032649800 C2 C 0.933192220 0.974622620 0.230709310 C3 C 0.478969750 0.874841740 -0.208294850 C4 C 0.473026350 0.884838900 -0.320490430 C5 C 0.943527470 0.923611910 0.106064200 C6 C 0.650851480 0.900500140 -0.320156810 C7 C 0.755373280 0.958961130 0.230380130 C8 C 0.834803210 0.906181640 -0.207627360 C9 C 0.887558440 0.845682800 0.090295570 C10 C 0.671493620 0.925393970 0.167361940 C11 C 1.024993520 0.900388200 0.033268560 C12 C 0.839308820 0.896236360 -0.097319250 C13 C 1.086224690 0.790404290 0.188558510 C14 C 0.661163570 0.880546110 -0.097653700 C15 C 0.897124900 0.810446150 0.138841020 C16 C 0.765384050 0.907922500 0.105731690 C17 C 1.027328440 0.956733680 0.168023160 C18 C 1.252964900 0.841785760 0.139522030 C19 C 1.065708270 0.861372750 0.090634340 C20 C 1.264053970 0.806066240 0.188900520 C21 C 1.477147380 0.749818520 0.290188960 C22 C 1.282345040 0.732662080 0.289818350 C23 C 0.736425440 1.010804950 0.358870400 C24 C 0.931210290 1.027963550 0.359221490 C25 C 0.465225110 0.905668410 -0.549834030 C26 C 0.270419130 0.888514860 -0.550198570 N1 N 0.293425410 0.879691870 -0.434574780 N2 N 0.637894590 0.910030430 -0.433929160 N3 N 1.104386930 0.754796370 0.238636120 N4 N 1.448871240 0.785136600 0.239302860 N5 N 0.666850720 0.977710480 0.293952980 N6 N 1.011320380 1.008047180 0.294600010 O1 O 1.285688930 0.701981530 0.331486500 O2 O 1.642771200 0.733428570 0.332145530 O3 O 0.650981770 1.025370520 0.411798820 O4 O 1.008031640 1.056826670 0.412429190 O5 O 0.466203790 0.914649240 -0.644523130 O6 O 0.109090620 0.883207960 -0.645190510 H1 H 0.557618860 0.859225990 0.032393510 H2 H 0.340449870 0.862736870 -0.209579030 H3 H 0.971589550 0.918325520 -0.208395740 H4 H 0.533790430 0.913505970 0.167677800 H5 H 1.163264140 0.912567660 0.033531220 H6 H 0.760379240 0.798067520 0.139028660 H7 H 1.164939320 0.969091760 0.168857200 H8 H 1.391538890 0.853655610 0.140240760 H9 H 0.538379600 0.966737480 0.294544750 H10 H 1.139658640 1.019694840 0.295658410 H11 H 1.578601040 0.796079330 0.240195750 H12 H 0.977290390 0.743121060 0.239048900 H13 H 0.163753980 0.868416040 -0.436291460 H14 H 0.765055600 0.921369520 -0.435166690 #END data_TH5_01162 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.5047 _cell_length_b 12.2719 _cell_length_c 43.6386 _cell_angle_alpha 90.0 _cell_angle_beta 62.5168 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.207741560 0.415202860 0.587396630 C2 C 0.221257930 0.444159820 0.682782040 C3 C 0.169020600 0.588308500 0.564532240 C4 C 0.185941050 0.696507980 0.553283440 C5 C 0.271518760 0.472047890 0.621624070 C6 C 0.251267250 0.747776100 0.552181040 C7 C 0.155933420 0.392888570 0.683884580 C8 C 0.299739800 0.690899600 0.562327240 C9 C 0.283167150 0.357431170 0.563555870 C10 C 0.148547920 0.381266560 0.653599220 C11 C 0.328641670 0.510085120 0.585356810 C12 C 0.282611420 0.584134890 0.573396690 C13 C 0.364708250 0.221593290 0.523631940 C14 C 0.217168000 0.532773420 0.574500430 C15 C 0.290925130 0.264452700 0.544313930 C16 C 0.206075340 0.420686370 0.622728660 C17 C 0.279269030 0.483862850 0.651392910 C18 C 0.421644270 0.367033050 0.542110560 C19 C 0.348611640 0.408789260 0.562452310 C20 C 0.430034080 0.272856130 0.522531220 C21 C 0.517141560 0.135246160 0.481324530 C22 C 0.445579650 0.079087690 0.482531300 C23 C 0.101076050 0.361720630 0.746975600 C24 C 0.172634110 0.417896010 0.745768400 C25 C 0.222123430 0.918960130 0.530269350 C26 C 0.150557650 0.862800450 0.531479640 N1 N 0.139331120 0.756177470 0.542956630 N2 N 0.265875820 0.855491890 0.540821610 N3 N 0.375757020 0.128100350 0.503736550 N4 N 0.502302750 0.227402050 0.501605350 N5 N 0.099657560 0.354630650 0.715669140 N6 N 0.226202900 0.453941120 0.713532910 O1 O 0.450451420 -0.002140570 0.466041660 O2 O 0.581632760 0.100815230 0.463824870 O3 O 0.049908380 0.326448820 0.773507050 O4 O 0.181078990 0.429437540 0.771294680 O5 O 0.238602070 1.012038280 0.520748570 O6 O 0.107407740 0.909093450 0.522970590 H1 H 0.156945630 0.375336470 0.588254540 H2 H 0.118308620 0.549373850 0.565286920 H3 H 0.350164110 0.731341500 0.561376770 H4 H 0.097746780 0.341451910 0.654734690 H5 H 0.379435640 0.549949520 0.584501570 H6 H 0.240730820 0.224144000 0.544982240 H7 H 0.329607920 0.523419890 0.650821020 H8 H 0.472588590 0.406089820 0.541075150 H9 H 0.052153840 0.317417160 0.716869700 H10 H 0.273043060 0.490784990 0.713141230 H11 H 0.550017270 0.263522880 0.500544490 H12 H 0.329122580 0.090176490 0.504268870 H13 H 0.091943170 0.720245550 0.543617090 H14 H 0.312840730 0.893601660 0.539885900 #END data_TH5_01163 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 17.2293 _cell_length_b 17.6624 _cell_length_c 10.8786 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.838478610 0.217148290 0.369230980 C2 C 0.886298950 0.006338410 0.185560710 C3 C 0.949798090 0.316586830 0.378905220 C4 C 1.001724050 0.362954390 0.314403430 C5 C 0.856142610 0.139312860 0.185444960 C6 C 1.001720540 0.362952920 0.185543510 C7 C 0.886299900 0.006338520 0.314419350 C8 C 0.949792850 0.316582340 0.121050880 C9 C 0.760540160 0.241137320 0.314540950 C10 C 0.871096760 0.073389220 0.378919260 C11 C 0.838472050 0.217144530 0.130747600 C12 C 0.898741720 0.270991560 0.185436220 C13 C 0.627391220 0.282103570 0.314434750 C14 C 0.898744190 0.270994180 0.314529080 C15 C 0.694532690 0.261448990 0.378925680 C16 C 0.856145380 0.139313580 0.314536540 C17 C 0.871093200 0.073388460 0.121061250 C18 C 0.694521750 0.261438390 0.121074380 C19 C 0.760535270 0.241133290 0.185447820 C20 C 0.627385390 0.282097200 0.185575470 C21 C 0.490143120 0.324331890 0.179435170 C22 C 0.490148690 0.324336220 0.320595020 C23 C 0.917367610 -0.130733380 0.320569600 C24 C 0.917373660 -0.130732070 0.179408010 C25 C 1.107885870 0.457726450 0.179383500 C26 C 1.107893850 0.457723430 0.320544720 N1 N 1.054381650 0.409964960 0.374778360 N2 N 1.054376160 0.409961450 0.125159440 N3 N 0.559319850 0.303051220 0.374820140 N4 N 0.559307820 0.303036020 0.125200130 N5 N 0.901719030 -0.061647570 0.374797620 N6 N 0.901710440 -0.061649380 0.125181550 O1 O 0.433479560 0.341774660 0.379399460 O2 O 0.433473940 0.341779560 0.120638660 O3 O 0.930183750 -0.187334650 0.379372140 O4 O 0.930204250 -0.187329830 0.120604990 O5 O 1.151734760 0.496844960 0.120576140 O6 O 1.151754840 0.496833630 0.379344100 H1 H 0.838480630 0.217147450 0.469428800 H2 H 0.950273090 0.317013040 0.478656330 H3 H 0.950265740 0.317003780 0.021299690 H4 H 0.871239090 0.072777220 0.478670410 H5 H 0.838470770 0.217139300 0.030549790 H6 H 0.693924220 0.261642500 0.478677070 H7 H 0.871228000 0.072774720 0.021310000 H8 H 0.693904090 0.261620860 0.021323080 H9 H 0.901915750 -0.062528100 0.467851120 H10 H 0.901911560 -0.062528020 0.032128040 H11 H 0.558422040 0.303306580 0.032146490 H12 H 0.558439850 0.303321810 0.467873810 H13 H 1.055074870 0.410566930 0.467831990 H14 H 1.055058900 0.410568620 0.032105680 #END data_TH5_01164 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 16.9403 _cell_length_b 12.1207 _cell_length_c 33.6759 _cell_angle_alpha 90.0 _cell_angle_beta 146.1121 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.663863570 0.199421140 0.773552780 C2 C 0.535224730 0.095450390 0.603037650 C3 C 0.684151310 0.048477400 0.836701480 C4 C 0.747921910 -0.049781740 0.876008220 C5 C 0.707649910 0.114220270 0.727170480 C6 C 0.849356880 -0.101781610 0.894427130 C7 C 0.433791210 0.147453190 0.584618300 C8 C 0.887123940 -0.055578690 0.873556710 C9 C 0.792683330 0.272223150 0.819077920 C10 C 0.469914350 0.182968160 0.637982060 C11 C 0.851589910 0.103184230 0.807640010 C12 C 0.823659030 0.041417190 0.834769590 C13 C 0.939276390 0.434263130 0.883497940 C14 C 0.722042810 0.093512240 0.816318650 C15 C 0.814636180 0.378557920 0.841805480 C16 C 0.606032330 0.166314700 0.708717980 C17 C 0.672892800 0.078907930 0.674840760 C18 C 1.017603870 0.274511150 0.878656080 C19 C 0.894300010 0.220131240 0.837528160 C20 C 1.040707060 0.382267130 0.901912880 C21 C 1.196564180 0.546853430 0.969183400 C22 C 1.085448860 0.603814260 0.949008440 C23 C 0.251319100 0.130561420 0.455802170 C24 C 0.362433400 0.073584420 0.475979930 C25 C 0.880748270 -0.251937270 0.956797370 C26 C 0.769621770 -0.194977900 0.936615210 N1 N 0.713565550 -0.098660010 0.897879700 N2 N 0.910056880 -0.199392310 0.933558670 N3 N 0.966649480 0.541496130 0.907796370 N4 N 1.163133430 0.440773330 0.943466520 N5 N 0.298153250 0.162198590 0.512530360 N6 N 0.494646570 0.061471100 0.548211090 O1 O 1.101518840 0.696529390 0.968016580 O2 O 1.305215870 0.592106580 1.005009790 O3 O 0.131692090 0.146308530 0.394570370 O4 O 0.335374330 0.041850260 0.431558870 O5 O 0.937973570 -0.336657950 0.990577760 O6 O 0.734252750 -0.232249590 0.953574790 H1 H 0.584988930 0.239855930 0.759229160 H2 H 0.605752000 0.088073340 0.822719950 H3 H 0.965762000 -0.096493340 0.888088570 H4 H 0.390597970 0.223134080 0.623151510 H5 H 0.930457150 0.062749370 0.821958090 H6 H 0.736792030 0.419554780 0.827846750 H7 H 0.750621360 0.038569600 0.688527440 H8 H 1.096795660 0.235007080 0.893206750 H9 H 0.223765940 0.199631730 0.498407920 H10 H 0.566754880 0.023790430 0.560691810 H11 H 1.237354390 0.404297850 0.957194470 H12 H 0.894369040 0.580121440 0.894920640 H13 H 0.640471400 -0.062067790 0.884965050 H14 H 0.983473600 -0.237895710 0.947253320 #END data_TH5_01165 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 18.9832 _cell_length_b 15.3112 _cell_length_c 14.1616 _cell_angle_alpha 90.0 _cell_angle_beta 77.5823 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.391454050 1.018950050 0.303374430 C2 C 0.263207160 1.252682250 0.359633110 C3 C 0.355437490 0.904643830 0.186156320 C4 C 0.344754680 0.886211240 0.093331790 C5 C 0.354390450 1.163848940 0.260018630 C6 C 0.356194490 0.951328950 0.022082630 C7 C 0.251768780 1.187567000 0.430883620 C8 C 0.378326830 1.034947830 0.043584310 C9 C 0.468719090 1.053806280 0.281236390 C10 C 0.292014320 1.110150400 0.416350010 C11 C 0.412625410 1.139465410 0.171513220 C12 C 0.388741290 1.052582860 0.135385100 C13 C 0.592425510 1.066206960 0.295032790 C14 C 0.377282210 0.987346900 0.206762480 C15 C 0.524327470 1.027390100 0.323703270 C16 C 0.342930280 1.098614950 0.331396760 C17 C 0.314904600 1.240452960 0.273772240 C18 C 0.547217840 1.157698920 0.181140040 C19 C 0.480179330 1.119044200 0.209860890 C20 C 0.603864540 1.131328750 0.223788890 C21 C 0.731913920 1.147151480 0.234667280 C22 C 0.719382250 1.075815560 0.312714410 C23 C 0.157254270 1.276095780 0.536908770 C24 C 0.169780010 1.347424660 0.458851800 C25 C 0.323180100 0.850135380 -0.098165310 C26 C 0.310642670 0.778803440 -0.020112170 N1 N 0.322751160 0.803964600 0.068759620 N2 N 0.344910230 0.930106420 -0.069259450 N3 N 0.650306760 1.042002390 0.335502250 N4 N 0.672465000 1.168155530 0.197494630 N5 N 0.199794500 1.202504190 0.515166080 N6 N 0.221956570 1.328644310 0.377148290 O1 O 0.766810470 1.051353320 0.351124100 O2 O 0.789785370 1.182108540 0.208043190 O3 O 0.113242080 1.284225370 0.611804350 O4 O 0.136197340 1.414975470 0.468710630 O5 O 0.314525440 0.836789570 -0.178919730 O6 O 0.291535460 0.706030860 -0.035834720 H1 H 0.382558320 0.968318060 0.358777670 H2 H 0.346434360 0.853769290 0.240788000 H3 H 0.387031080 1.084890030 -0.012091870 H4 H 0.282737890 1.060152130 0.471963180 H5 H 0.421517450 1.190101660 0.116114770 H6 H 0.516041840 0.977035470 0.378917770 H7 H 0.323341290 1.291270970 0.219076980 H8 H 0.556641880 1.208168140 0.126054240 H9 H 0.190933480 1.156071940 0.567279230 H10 H 0.229612300 1.376252880 0.326352510 H11 H 0.681546510 1.215261010 0.146135480 H12 H 0.642864600 0.995062230 0.387046930 H13 H 0.314263800 0.756274130 0.119463630 H14 H 0.352952840 0.976459280 -0.121461980 #END data_TH5_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 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 29.9404 _cell_length_b 12.1533 _cell_length_c 15.2455 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.356122250 0.818052940 0.990645750 C2 C 0.464001710 0.975236350 1.129061950 C3 C 0.375623060 0.648352250 0.893803200 C4 C 0.393273970 0.541712290 0.889409890 C5 C 0.410323840 0.829871610 1.110265790 C6 C 0.409236210 0.490366710 0.965545640 C7 C 0.448038850 1.026584270 1.052928790 C8 C 0.407565520 0.545608570 1.046153580 C9 C 0.320257290 0.805183120 1.061265090 C10 C 0.412976140 0.979010200 1.005306970 C11 C 0.385664170 0.723028070 1.131551890 C12 C 0.390093110 0.650843840 1.049900830 C13 C 0.247429660 0.820405060 1.126775790 C14 C 0.374101170 0.702281340 0.973627740 C15 C 0.276170080 0.838403130 1.055669600 C16 C 0.394332770 0.881310730 1.033993810 C17 C 0.444918690 0.876259730 1.157657520 C18 C 0.308111390 0.735670750 1.208023120 C19 C 0.336248580 0.753748370 1.137540110 C20 C 0.263392260 0.769066780 1.202913830 C21 C 0.189070120 0.782342630 1.273999170 C22 C 0.171584190 0.838585110 1.190594390 C23 C 0.502615490 1.178840180 1.068751190 C24 C 0.520105220 1.122584570 1.152148790 C25 C 0.429758550 0.322465350 0.882294130 C26 C 0.412275770 0.378716050 0.798889150 N1 N 0.395594130 0.483706070 0.810640540 N2 N 0.426515930 0.384243010 0.958125120 N3 N 0.202708510 0.852266820 1.124557420 N4 N 0.233631020 0.752820570 1.272049580 N5 N 0.468010870 1.124941040 1.026900270 N6 N 0.498930420 1.025478590 1.174384470 O1 O 0.133296960 0.868510990 1.183705730 O2 O 0.165348700 0.765394950 1.336589310 O3 O 0.518176180 1.264137580 1.042050670 O4 O 0.550240590 1.161006470 1.194922990 O5 O 0.445212360 0.230728210 0.881157620 O6 O 0.413168230 0.333847830 0.728263230 H1 H 0.343710740 0.857980520 0.931445700 H2 H 0.363353460 0.687358940 0.834478650 H3 H 0.420011090 0.505122890 1.104701970 H4 H 0.400867510 1.019426850 0.946456540 H5 H 0.398077850 0.683107430 1.190753160 H6 H 0.263477930 0.878214950 0.997031610 H7 H 0.457521870 0.837182970 1.216682400 H8 H 0.320133150 0.696001060 1.267264090 H9 H 0.456837420 1.162985370 0.972048780 H10 H 0.510813680 0.989357260 1.229486170 H11 H 0.244674680 0.715843800 1.327463690 H12 H 0.190699490 0.889448620 1.070011820 H13 H 0.384200570 0.519726700 0.755099580 H14 H 0.438171370 0.346101080 1.012545210 #END data_TH5_01167 loop_ _symmetry_equiv_pos_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 12.8094 _cell_length_b 21.6848 _cell_length_c 11.3701 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.524230160 0.680969100 0.155787610 C2 C 0.708490470 0.520980400 0.240504520 C3 C 0.578745370 0.744829960 -0.028044770 C4 C 0.595700770 0.746021190 -0.149772150 C5 C 0.578012460 0.573856530 0.126576780 C6 C 0.579853940 0.692638120 -0.216974130 C7 C 0.724335230 0.574361970 0.307709200 C8 C 0.547038350 0.638007680 -0.162518600 C9 C 0.412256250 0.656879910 0.162896470 C10 C 0.666484230 0.627768650 0.283930390 C11 C 0.494902870 0.582171610 0.031416850 C12 C 0.530491120 0.637236560 -0.042331470 C13 C 0.232448230 0.654380540 0.223731320 C14 C 0.546364560 0.690716480 0.024991600 C15 C 0.331038630 0.682336190 0.226658710 C16 C 0.593887470 0.627335140 0.193900900 C17 C 0.634775950 0.520946710 0.149449480 C18 C 0.299329980 0.575511670 0.092197170 C19 C 0.396381060 0.603398900 0.095576590 C20 C 0.216602430 0.600995270 0.156536550 C21 C 0.030518600 0.595924610 0.216086960 C22 C 0.047877980 0.654404650 0.289699320 C23 C 0.859555160 0.522352210 0.428306740 C24 C 0.842204550 0.463875660 0.354678620 C25 C 0.629997480 0.747141850 -0.400256700 C26 C 0.647365100 0.805619630 -0.326637890 N1 N 0.628368440 0.799333060 -0.207601260 N2 N 0.597672990 0.695922820 -0.337780780 N3 N 0.147951220 0.678142410 0.286350560 N4 N 0.117256760 0.574725660 0.156187600 N5 N 0.798462650 0.572316020 0.397415520 N6 N 0.767762830 0.468907220 0.267238150 O1 O -0.021415870 0.677721400 0.346280780 O2 O -0.053241590 0.570527610 0.211324760 O3 O 0.922295170 0.524181480 0.507458660 O4 O 0.890498160 0.416989000 0.372479210 O5 O 0.643808520 0.746334560 -0.505274550 O6 O 0.675656100 0.853530720 -0.370319380 H1 H 0.536552850 0.722477300 0.208044530 H2 H 0.591236390 0.786409380 0.023171980 H3 H 0.535000700 0.596938280 -0.215344660 H4 H 0.679353540 0.668848830 0.336476400 H5 H 0.482585410 0.540660900 -0.020834400 H6 H 0.342477330 0.723651010 0.278955260 H7 H 0.623108260 0.479378520 0.097953700 H8 H 0.286236550 0.534173730 0.040462690 H9 H 0.810764560 0.610513770 0.446703380 H10 H 0.757185610 0.430009170 0.219457530 H11 H 0.104620710 0.536159790 0.108063090 H12 H 0.158204440 0.716674820 0.335284810 H13 H 0.640154430 0.838247030 -0.160228050 H14 H 0.586560610 0.657739990 -0.387468110 #END data_TH5_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 37.8112 _cell_length_b 14.87 _cell_length_c 12.3315 _cell_angle_alpha 90.0 _cell_angle_beta 111.0939 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.404388550 1.240066440 0.768724070 C2 C 0.306255520 1.129847680 0.501029340 C3 C 0.415765400 1.412408440 0.763950220 C4 C 0.402145010 1.499584250 0.767444410 C5 C 0.336355500 1.210802010 0.679521800 C6 C 0.366811450 1.512273910 0.778162430 C7 C 0.341588720 1.117154900 0.490312570 C8 C 0.345060900 1.437801260 0.785393820 C9 C 0.402306290 1.198987460 0.879901770 C10 C 0.374467950 1.151617940 0.574943600 C11 C 0.338995890 1.263550540 0.788558950 C12 C 0.358716970 1.351995060 0.781872900 C13 C 0.424335710 1.119602370 1.062057180 C14 C 0.394114740 1.339282490 0.771137880 C15 C 0.430896650 1.153287740 0.964848480 C16 C 0.371752490 1.198088310 0.668784480 C17 C 0.303763040 1.177015540 0.596389920 C18 C 0.360192330 1.178670580 0.986290920 C19 C 0.366908410 1.211696890 0.890637740 C20 C 0.389001570 1.132286100 1.072772060 C21 C 0.410056410 1.051061810 1.261038920 C22 C 0.448762990 1.037164530 1.249299130 C23 C 0.312216780 1.033096900 0.305836890 C24 C 0.273509670 1.047008660 0.317571170 C25 C 0.373430220 1.678103310 0.774821510 C26 C 0.412135430 1.664202040 0.763070960 N1 N 0.422821250 1.575589180 0.760516080 N2 N 0.354375150 1.600171330 0.781276190 N3 N 0.452171560 1.073066720 1.150160950 N4 N 0.383723460 1.097634110 1.170914890 N5 N 0.342738940 1.069824170 0.394037200 N6 N 0.274294290 1.094404770 0.414802120 O1 O 0.474276130 0.997582820 1.321935050 O2 O 0.403325040 1.023072140 1.343464850 O3 O 0.315516890 0.992833690 0.224995310 O4 O 0.244561350 1.018345540 0.246498750 O5 O 0.360731330 1.752117100 0.778092420 O6 O 0.431681590 1.726634120 0.756540050 H1 H 0.431862580 1.230197150 0.760388570 H2 H 0.443154940 1.403323070 0.755640070 H3 H 0.317745820 1.448362980 0.793671220 H4 H 0.401680850 1.141422060 0.565823200 H5 H 0.311520540 1.273415630 0.796886940 H6 H 0.458350730 1.143103590 0.957392500 H7 H 0.276272450 1.186464590 0.603865980 H8 H 0.332941140 1.188122570 0.995422810 H9 H 0.368055160 1.060119120 0.385120020 H10 H 0.248579550 1.103038060 0.421359240 H11 H 0.358354340 1.106270920 1.179862820 H12 H 0.477832790 1.063375260 1.143626230 H13 H 0.448387530 1.567487980 0.752733850 H14 H 0.328912600 1.610398600 0.788987230 #END data_TH5_01169 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 10.8127 _cell_length_b 7.275 _cell_length_c 21.8202 _cell_angle_alpha 83.1435 _cell_angle_beta 103.4375 _cell_angle_gamma 85.9986 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.544374100 0.429738410 0.169016160 C2 C 0.317227280 0.936992840 0.073046540 C3 C 0.778928810 0.384260200 0.158275870 C4 C 0.899785320 0.449973850 0.168253410 C5 C 0.479786830 0.763073130 0.158777120 C6 C 0.921195740 0.612243750 0.196254300 C7 C 0.295812960 0.774724230 0.045046620 C8 C 0.821771310 0.708972510 0.214305070 C9 C 0.520715910 0.414745660 0.235747860 C10 C 0.367054920 0.605732460 0.074245920 C11 C 0.583997210 0.730055440 0.220837400 C12 C 0.702783460 0.643149220 0.204282500 C13 C 0.464765640 0.271627960 0.329464330 C14 C 0.681335080 0.480583900 0.176232170 C15 C 0.482274300 0.262648110 0.268207090 C16 C 0.458336230 0.600511810 0.130725920 C17 C 0.409904760 0.930446330 0.130276950 C18 C 0.525102770 0.587359440 0.324235560 C19 C 0.542160290 0.577311200 0.263798830 C20 C 0.486167030 0.433901000 0.357463790 C21 C 0.429511760 0.293967670 0.455376470 C22 C 0.406063010 0.116206890 0.424703340 C23 C 0.127226750 0.946395520 -0.044626390 C24 C 0.150693730 1.124160420 -0.013956240 C25 C 1.147361180 0.588316700 0.189322760 C26 C 1.123903860 0.410564370 0.158644180 N1 N 1.001425510 0.358225890 0.151034450 N2 N 1.042900550 0.672566140 0.205274850 N3 N 0.426122520 0.122345060 0.364245400 N4 N 0.467575570 0.436695370 0.418483490 N5 N 0.202677180 0.787686600 -0.011892200 N6 N 0.244151480 1.102019090 0.042350150 O1 O 0.372473950 -0.018816550 0.451803920 O2 O 0.415480100 0.307026190 0.508035180 O3 O 0.048250920 0.946424000 -0.093873550 O4 O 0.091280350 1.272293710 -0.037655120 O5 O 1.250087760 0.649314240 0.198672000 O6 O 1.207083690 0.323480300 0.142427970 H1 H 0.527722540 0.303563710 0.147242820 H2 H 0.763361370 0.258501330 0.136565260 H3 H 0.839351030 0.834446900 0.235942640 H4 H 0.349732010 0.480921460 0.052174800 H5 H 0.600640810 0.856237640 0.242607180 H6 H 0.465449560 0.136371310 0.246963750 H7 H 0.425728670 1.056861330 0.151558540 H8 H 0.541410310 0.712318430 0.346341030 H9 H 0.186133580 0.671656590 -0.032677540 H10 H 0.258543840 1.220351060 0.062002270 H11 H 0.482665230 0.552925250 0.439325230 H12 H 0.410287590 0.004217830 0.344645070 H13 H 0.987406970 0.240857680 0.130752190 H14 H 1.059809950 0.789545800 0.225439960 #END data_TH5_01170 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.2779 _cell_length_b 10.8248 _cell_length_c 24.8882 _cell_angle_alpha 90.0 _cell_angle_beta 95.9227 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.338139390 1.288972180 0.419497480 C2 C 0.307842960 0.897111720 0.413189270 C3 C 0.405198900 1.372530020 0.499609970 C4 C 0.458475450 1.370873390 0.527269350 C5 C 0.363929850 1.076041280 0.400858730 C6 C 0.499558250 1.295043900 0.509139060 C7 C 0.266759400 0.972939840 0.431317620 C8 C 0.487407010 1.220789160 0.463331570 C9 C 0.350399840 1.319402510 0.361946980 C10 C 0.274458070 1.101151730 0.434183950 C11 C 0.414171560 1.148631850 0.385943340 C12 C 0.434716620 1.222983310 0.436274450 C13 C 0.341582970 1.426287400 0.276756580 C14 C 0.393559880 1.298951760 0.454436880 C15 C 0.325485890 1.410312470 0.328779710 C16 C 0.322772690 1.152006490 0.419021070 C17 C 0.356669470 0.949412670 0.397906340 C18 C 0.407688970 1.258568150 0.292497640 C19 C 0.391555510 1.243433150 0.343782840 C20 C 0.382662770 1.350453110 0.258624580 C21 C 0.375501880 1.457086280 0.169967290 C22 C 0.330499310 1.540156550 0.189829440 C23 C 0.207017650 0.792053210 0.444864780 C24 C 0.252025900 0.708984140 0.425010360 C25 C 0.568389840 1.365602430 0.583374330 C26 C 0.523383890 1.448663300 0.603237840 N1 N 0.472393810 1.443200530 0.573013250 N2 N 0.551976650 1.296307240 0.537893280 N3 N 0.317807380 1.516502880 0.241706450 N4 N 0.397383700 1.369597050 0.206581370 N5 N 0.218852530 0.916953230 0.446108190 N6 N 0.298434590 0.770065040 0.410986680 O1 O 0.307985190 1.620281920 0.161850860 O2 O 0.390486650 1.468019560 0.125445230 O3 O 0.164407540 0.750473360 0.458365520 O4 O 0.246916470 0.598196250 0.421976130 O5 O 0.614745410 1.361604510 0.606118850 O6 O 0.532241710 1.513856990 0.642534640 H1 H 0.306193500 1.347932840 0.433594500 H2 H 0.373695590 1.431564360 0.513979020 H3 H 0.519508060 1.162418960 0.449633150 H4 H 0.242397330 1.159026170 0.448275840 H5 H 0.446114770 1.089663270 0.371846460 H6 H 0.293644800 1.469508950 0.342423770 H7 H 0.388213400 0.889888560 0.383927360 H8 H 0.439447910 1.200354970 0.278069180 H9 H 0.188812630 0.970527640 0.459278460 H10 H 0.327732750 0.714123100 0.397978580 H11 H 0.426992050 1.315547570 0.192923930 H12 H 0.288080630 1.571968020 0.254234230 H13 H 0.443154370 1.498422330 0.586593410 H14 H 0.582073780 1.242022850 0.525285400 #END data_TH5_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 9.9277 _cell_length_b 24.6108 _cell_length_c 13.9363 _cell_angle_alpha 90.0 _cell_angle_beta 88.6169 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.603003770 0.579653650 0.204027720 C2 C 0.732248660 0.712890260 0.379567790 C3 C 0.478423180 0.499510820 0.289702970 C4 C 0.367947180 0.482260960 0.346297260 C5 C 0.562695550 0.662664890 0.296784650 C6 C 0.270138080 0.519841120 0.377333730 C7 C 0.830058600 0.675311840 0.348529250 C8 C 0.282704890 0.574710520 0.351810910 C9 C 0.533733900 0.608055750 0.121065870 C10 C 0.793566410 0.631158840 0.291239200 C11 C 0.421988080 0.649204410 0.261467820 C12 C 0.392061760 0.591388770 0.295938010 C13 C 0.486253780 0.629368900 -0.043139300 C14 C 0.490046200 0.553740480 0.264843830 C15 C 0.559103350 0.599828840 0.024139700 C16 C 0.660681450 0.625017740 0.265691820 C17 C 0.597840460 0.706357460 0.353348530 C18 C 0.363395410 0.675032070 0.086242770 C19 C 0.435751140 0.645705460 0.152157910 C20 C 0.388451560 0.666951750 -0.012103770 C21 C 0.334922490 0.690674830 -0.179907620 C22 C 0.442064070 0.649505860 -0.213905680 C23 C 1.009414770 0.725331380 0.432390490 C24 C 0.902264160 0.766494910 0.466399890 C25 C 0.139724890 0.447923080 0.462770930 C26 C 0.246876850 0.406756270 0.428777970 N1 N 0.351405280 0.428090750 0.373393450 N2 N 0.161936800 0.500888440 0.433516990 N3 N 0.507851550 0.622637750 -0.141648150 N4 N 0.318397510 0.695442930 -0.081527360 N5 N 0.962531490 0.683399930 0.376325390 N6 N 0.773063130 0.756196970 0.436444140 O1 O 0.466522260 0.641413710 -0.297969380 O2 O 0.270103850 0.716873680 -0.235646980 O3 O 1.126183360 0.729582250 0.453452560 O4 O 0.929759240 0.805036350 0.515805750 O5 O 0.043186970 0.434638030 0.511620640 O6 O 0.239618500 0.359174530 0.449315070 H1 H 0.679059910 0.550433480 0.179894580 H2 H 0.553573890 0.470090360 0.266049670 H3 H 0.206429580 0.603472190 0.376213250 H4 H 0.870062310 0.602299420 0.267596160 H5 H 0.345939710 0.678427060 0.285604030 H6 H 0.634594930 0.570833550 -0.000641300 H7 H 0.522906620 0.735680450 0.377753970 H8 H 0.287469040 0.704223900 0.109511880 H9 H 1.034286000 0.656597110 0.354455620 H10 H 0.703550540 0.783665000 0.459408190 H11 H 0.247452360 0.722721920 -0.060204380 H12 H 0.578170880 0.595641930 -0.165148340 H13 H 0.421238230 0.400480380 0.351533040 H14 H 0.090498710 0.527552000 0.456472580 #END data_TH5_01172 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 59.3018 _cell_length_b 15.1145 _cell_length_c 12.2673 _cell_angle_alpha 90.0 _cell_angle_beta 38.816 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.173050300 0.759514260 0.843190580 C2 C 0.080311680 0.871332850 1.033696120 C3 C 0.198757130 0.843386610 0.914498110 C4 C 0.192776530 0.876233990 1.042291140 C5 C 0.108615780 0.790252720 1.072391950 C6 C 0.159226910 0.864502010 1.218804000 C7 C 0.113860630 0.883062450 0.857183430 C8 C 0.131622560 0.819912930 1.267708180 C9 C 0.162840160 0.662135400 0.894871410 C10 C 0.144940690 0.848057870 0.788263300 C11 C 0.110959190 0.737802020 1.169865680 C12 C 0.137754050 0.787708880 1.140737390 C13 C 0.169691470 0.504275150 0.855316870 C14 C 0.171364550 0.799460490 0.963905470 C15 C 0.183013840 0.589741440 0.786996140 C16 C 0.142225540 0.802005240 0.895561190 C17 C 0.077806000 0.824584290 1.141480540 C18 C 0.115878670 0.566264160 1.140197340 C19 C 0.129229260 0.650381680 1.071702160 C20 C 0.136140940 0.492542540 1.031826000 C21 C 0.141634680 0.329277020 0.999320060 C22 C 0.178387280 0.342129660 0.805960480 C23 C 0.086254260 0.967170710 0.809026480 C24 C 0.049502600 0.954328300 1.002395470 C25 C 0.179724400 0.943112920 1.307863020 C26 C 0.216475820 0.955970980 1.114499750 N1 N 0.219458260 0.920996870 0.999577300 N2 N 0.154468040 0.898272150 1.341506610 N3 N 0.188930750 0.429070010 0.752304970 N4 N 0.123937620 0.406342460 1.094228560 N5 N 0.115093880 0.930007740 0.754773490 N6 N 0.050104710 0.907279330 1.096698250 O1 O 0.196625650 0.280298610 0.708513520 O2 O 0.129257110 0.256738580 1.062968740 O3 O 0.089502840 1.007009060 0.712065670 O4 O 0.022133020 0.983476490 1.066540410 O5 O 0.173536550 0.970469390 1.421707220 O6 O 0.240905780 0.994047940 1.067245740 H1 H 0.199137100 0.768636670 0.705938150 H2 H 0.224827120 0.852819290 0.778218610 H3 H 0.105750180 0.811186560 1.404708200 H4 H 0.170781000 0.857514040 0.651446300 H5 H 0.084871100 0.728682630 1.307116090 H6 H 0.209017360 0.598097080 0.650175710 H7 H 0.051704470 0.815874480 1.277942080 H8 H 0.089938250 0.556455400 1.276651570 H9 H 0.139133110 0.939011030 0.627050530 H10 H 0.025690630 0.899347330 1.223910950 H11 H 0.099756030 0.396823390 1.221430410 H12 H 0.213203120 0.436496480 0.624575750 H13 H 0.243825850 0.929989680 0.872630550 H14 H 0.130382710 0.890312440 1.469491080 #END data_TH5_01173 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 17.8359 _cell_length_b 17.8359 _cell_length_c 17.8359 _cell_angle_alpha 108.5629 _cell_angle_beta 108.5629 _cell_angle_gamma 108.5629 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.329250700 0.438843730 0.942352260 C2 C 0.328280670 0.187504750 0.820821990 C3 C 0.349259920 0.541230430 0.866277900 C4 C 0.316752980 0.551559650 0.789613690 C5 C 0.258576810 0.283169720 0.828277030 C6 C 0.238617090 0.481694090 0.712726850 C7 C 0.406415070 0.257368090 0.897709870 C8 C 0.192908130 0.401425560 0.712422930 C9 C 0.247667800 0.412622010 0.958448320 C10 C 0.410414340 0.340607950 0.939988330 C11 C 0.184643620 0.309541470 0.800056530 C12 C 0.225457530 0.391793040 0.788374850 C13 C 0.164887700 0.418410900 1.041634370 C14 C 0.303733680 0.461785570 0.865401250 C15 C 0.245700900 0.450429990 1.038135900 C16 C 0.336853100 0.353160160 0.905302650 C17 C 0.254059600 0.200804240 0.786129740 C18 C 0.089350630 0.310621010 0.884287040 C19 C 0.169390870 0.342627800 0.881423460 C20 C 0.086753070 0.348541510 0.964749880 C21 C -0.002232430 0.351245530 1.046893920 C22 C 0.083361390 0.427782300 1.131118380 C23 C 0.481914800 0.162021690 0.893635390 C24 C 0.396323330 0.085490500 0.809401770 C25 C 0.248395400 0.570951740 0.630999510 C26 C 0.333994280 0.647484090 0.715223880 N1 N 0.360062850 0.630223460 0.786925070 N2 N 0.208704100 0.494884270 0.637984170 N3 N 0.159213220 0.454141930 1.120225910 N4 N 0.007855390 0.318791970 0.971289700 N5 N 0.478627930 0.241160580 0.929889360 N6 N 0.327268680 0.105823640 0.780952040 O1 O 0.083812120 0.462154710 1.201637600 O2 O -0.073093370 0.321865480 1.047241150 O3 O 0.547199970 0.153151710 0.925532620 O4 O 0.390303580 0.012863960 0.771115360 O5 O 0.218329100 0.577293980 0.563674830 O6 O 0.375248730 0.717584940 0.718066700 H1 H 0.390007430 0.493167550 1.002137920 H2 H 0.409804000 0.595728290 0.925448850 H3 H 0.132484050 0.347755540 0.652554910 H4 H 0.471221100 0.394249950 0.999471790 H5 H 0.123889770 0.255213170 0.740270930 H6 H 0.305804980 0.504543540 1.098036290 H7 H 0.193894240 0.146279610 0.726577440 H8 H 0.028485420 0.256560360 0.825153430 H9 H 0.535510940 0.290976790 0.985365460 H10 H 0.271306310 0.054740810 0.725377110 H11 H -0.049117530 0.268378650 0.916319640 H12 H 0.215090100 0.504631190 1.176300230 H13 H 0.416581480 0.681265950 0.841941010 H14 H 0.152368410 0.445027210 0.581958300 #END data_TH5_01174 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 21.8894 _cell_length_b 31.6115 _cell_length_c 12.194 _cell_angle_alpha 90.0 _cell_angle_beta 153.4401 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.680795470 0.889565630 0.280951360 C2 C 1.022503390 0.932903400 0.637773870 C3 C 0.658993190 0.808510030 0.279093040 C4 C 0.717430990 0.771583660 0.415829840 C5 C 0.922234530 0.907038380 0.643928000 C6 C 0.845510850 0.773224740 0.672757380 C7 C 0.894424470 0.931263920 0.380848560 C8 C 0.915288430 0.811793560 0.793216300 C9 C 0.682991820 0.918948950 0.384023080 C10 C 0.779698670 0.917399360 0.255232170 C11 C 0.917835830 0.892603160 0.756451710 C12 C 0.856873650 0.848086770 0.656848370 C13 C 0.593993520 0.967964810 0.374030810 C14 C 0.728561030 0.846442860 0.399456380 C15 C 0.574822070 0.942427660 0.250590950 C16 C 0.793924550 0.905394910 0.386538480 C17 C 1.035995940 0.920681040 0.769363180 C18 C 0.831115580 0.945715580 0.764707210 C19 C 0.811304490 0.920594400 0.641415300 C20 C 0.722074840 0.969608420 0.630956510 C21 C 0.636329020 1.020205150 0.632682250 C22 C 0.496022740 1.018405820 0.351230860 C23 C 0.991780150 0.957857450 0.362478260 C24 C 1.132089970 0.959649780 0.643934630 C25 C 0.840050800 0.696135990 0.701659100 C26 C 0.699749050 0.694337720 0.420204700 N1 N 0.651674100 0.732540160 0.303694480 N2 N 0.899782960 0.735718750 0.801397540 N3 N 0.488417130 0.992253850 0.248414670 N4 N 0.736531610 0.995438940 0.746118520 N5 N 0.885735360 0.943720270 0.257434740 N6 N 1.133838840 0.946899750 0.755131950 O1 O 0.399648850 1.038517910 0.229640660 O2 O 0.656838810 1.041810320 0.745571870 O3 O 0.976052780 0.968128950 0.242711310 O4 O 1.233261360 0.971409460 0.758657690 O5 O 0.893734910 0.665019620 0.825775050 O6 O 0.636548790 0.661722390 0.309830520 H1 H 0.581205180 0.888290500 0.081171630 H2 H 0.559792150 0.806895350 0.080278320 H3 H 1.014385180 0.812718820 0.992179690 H4 H 0.681014500 0.916248010 0.056315940 H5 H 1.017430420 0.893879770 0.956231110 H6 H 0.475262720 0.941380970 0.051654950 H7 H 1.135605130 0.922071230 0.968224910 H8 H 0.929855120 0.947214000 0.963548950 H9 H 0.793907960 0.942709330 0.071860040 H10 H 1.226993700 0.948253400 0.940628190 H11 H 0.828430940 0.996949210 0.931585930 H12 H 0.395337480 0.991394250 0.062811710 H13 H 0.559118570 0.730857730 0.118266460 H14 H 0.992200920 0.736406780 0.987039960 #END data_TH5_01175 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.6514 _cell_length_b 21.5275 _cell_length_c 28.0283 _cell_angle_alpha 90.0 _cell_angle_beta 80.1387 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.499248830 0.946813460 0.320398600 C2 C 0.699976040 1.078002890 0.378857720 C3 C 0.565763110 0.832388510 0.310316760 C4 C 0.596157180 0.778430490 0.332444180 C5 C 0.572289710 0.994248060 0.387068500 C6 C 0.594952590 0.777321440 0.382541530 C7 C 0.701178420 1.079113900 0.328761040 C8 C 0.563355960 0.830169680 0.410563520 C9 C 0.388022460 0.959326570 0.349863660 C10 C 0.637399440 1.037437320 0.307802530 C11 C 0.497020160 0.944761700 0.413114650 C12 C 0.533486050 0.883230160 0.388431510 C13 C 0.198886140 0.981520410 0.363918390 C14 C 0.534690730 0.884340790 0.338243730 C15 C 0.294858400 0.970882630 0.331779880 C16 C 0.573496040 0.995359940 0.336881130 C17 C 0.634991740 1.035215130 0.408050730 C18 C 0.292448560 0.968670420 0.432025760 C19 C 0.386815820 0.958217870 0.400051720 C20 C 0.197682130 0.980415790 0.414015520 C21 C 0.002668880 1.003233440 0.430847320 C22 C 0.003988620 1.004445720 0.375968020 C23 C 0.832833840 1.165508480 0.317954250 C24 C 0.831524260 1.164287620 0.372833370 C25 C 0.658285610 0.668105460 0.378905780 C26 C 0.659613340 0.669322110 0.324025440 N1 N 0.628159200 0.724804560 0.305981090 N2 N 0.625827840 0.722656140 0.403026230 N3 N 0.102752400 0.993385310 0.347606690 N4 N 0.100421140 0.991247820 0.444652400 N5 N 0.767024430 1.122455260 0.301112640 N6 N 0.764688180 1.120306860 0.398157030 O1 O -0.075962490 1.014397090 0.359070860 O2 O -0.078384990 1.012163850 0.459670460 O3 O 0.887707680 1.201673710 0.291619540 O4 O 0.885316740 1.199430350 0.392219180 O5 O 0.683936530 0.622529430 0.399276620 O6 O 0.686381000 0.624761760 0.298672640 H1 H 0.500185980 0.947677530 0.281444300 H2 H 0.566975180 0.832758930 0.271509450 H3 H 0.562708850 0.828823540 0.449317080 H4 H 0.638921330 1.038681810 0.268984190 H5 H 0.496088080 0.943901700 0.452068640 H6 H 0.294919720 0.971839930 0.293063650 H7 H 0.634645800 1.034743010 0.446793910 H8 H 0.290646440 0.967918420 0.470870930 H9 H 0.768733850 1.123813620 0.264882270 H10 H 0.764666610 1.120056930 0.434279480 H11 H 0.098296740 0.990594270 0.480922170 H12 H 0.102370000 0.994334740 0.311522670 H13 H 0.629452210 0.724906470 0.269764410 H14 H 0.625369560 0.721153160 0.439164030 #END data_TH5_01176 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 25.2786 _cell_length_b 25.2786 _cell_length_c 25.2786 _cell_angle_alpha 118.6789 _cell_angle_beta 118.6789 _cell_angle_gamma 118.6789 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.697419620 0.487692180 0.833942180 C2 C 0.702310060 0.321902290 0.838455220 C3 C 0.567084490 0.370602580 0.622195810 C4 C 0.431842550 0.237162380 0.462876870 C5 C 0.574095780 0.294009250 0.733827790 C6 C 0.292811960 0.089980370 0.349798770 C7 C 0.841341500 0.469085410 0.951536300 C8 C 0.288879270 0.076084140 0.395921330 C9 C 0.639667400 0.478368550 0.844030650 C10 C 0.846345190 0.528757700 0.955430490 C11 C 0.440114340 0.215300250 0.624667670 C12 C 0.422894110 0.208386110 0.553412090 C13 C 0.641714640 0.569044060 0.943181770 C14 C 0.562175170 0.355834570 0.666694520 C15 C 0.710203820 0.596920170 0.949729070 C16 C 0.713377300 0.441456730 0.847110710 C17 C 0.568131560 0.234232240 0.729147160 C18 C 0.432010130 0.302412150 0.723469570 C19 C 0.500388320 0.330922270 0.730752000 C20 C 0.502690640 0.421866560 0.830111740 C21 C 0.498284470 0.508437650 0.927009270 C22 C 0.650582360 0.669666000 1.050876260 C23 C 0.980019630 0.504740890 1.064699230 C24 C 0.827710090 0.343499020 0.940812590 C25 C 0.151973730 -0.039238540 0.134416430 C26 C 0.304279940 0.121992310 0.258289590 N1 N 0.430421940 0.245519840 0.411709070 N2 N 0.161101380 -0.039592180 0.192660970 N3 N 0.707968480 0.684434590 1.046907840 N4 N 0.438661070 0.399331140 0.827877730 N5 N 0.971974710 0.552242700 1.057962340 N6 N 0.702656510 0.267135770 0.838918300 O1 O 0.714946410 0.775475780 1.144717220 O2 O 0.435753510 0.479918590 0.917637990 O3 O 1.097993210 0.583738480 1.160815690 O4 O 0.818784790 0.288153170 0.933703300 O5 O 0.033125320 -0.156863700 -0.003890530 O6 O 0.312327770 0.138692580 0.223186230 H1 H 0.805528140 0.602138050 0.921871270 H2 H 0.674108170 0.483991990 0.708792460 H3 H 0.180655810 -0.038396870 0.307448310 H4 H 0.954559920 0.642819620 1.043446220 H5 H 0.332011880 0.100856140 0.536744020 H6 H 0.817833810 0.711269890 1.037714730 H7 H 0.461097720 0.120426800 0.642095790 H8 H 0.324401480 0.188899150 0.636399200 H9 H 1.073223870 0.658715770 1.140318390 H10 H 0.603102240 0.161030830 0.757946210 H11 H 0.338277380 0.293648940 0.746879120 H12 H 0.808383110 0.791321810 1.129224850 H13 H 0.529963350 0.351015610 0.492016140 H14 H 0.059840540 -0.146664180 0.109652010 #END data_TH5_01177 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.6364 _cell_length_b 11.6286 _cell_length_c 16.3027 _cell_angle_alpha 90.0 _cell_angle_beta 77.5709 _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 0.315646310 0.304985800 0.219707970 C2 C 0.475778830 0.495078150 0.356523070 C3 C 0.170565440 0.217034130 0.305215110 C4 C 0.088822320 0.236019350 0.358723430 C5 C 0.351097900 0.476003050 0.293115400 C6 C 0.062525040 0.348062980 0.384148250 C7 C 0.502078240 0.383037240 0.331096260 C8 C 0.117944370 0.441237840 0.356093490 C9 C 0.311150910 0.384388100 0.146028490 C10 C 0.452384600 0.317285140 0.286387260 C11 C 0.266978610 0.512347260 0.266762360 C12 C 0.198512870 0.421729980 0.303296310 C13 C 0.322535390 0.438897030 0.001743590 C14 C 0.224856910 0.309484030 0.277824190 C15 C 0.329943180 0.355382470 0.061784260 C16 C 0.377443510 0.363758550 0.267644300 C17 C 0.399758250 0.541490290 0.337267130 C18 C 0.277331310 0.579587890 0.112657810 C19 C 0.284809250 0.496635820 0.171498580 C20 C 0.296244230 0.550942490 0.027167170 C21 C 0.306738530 0.612368580 -0.120365580 C22 C 0.335542410 0.489628660 -0.148216210 C23 C 0.631839160 0.397465020 0.395249680 C24 C 0.603024430 0.520199380 0.423110920 C25 C -0.078916130 0.277577180 0.468747710 C26 C -0.050105370 0.154836750 0.440901080 N1 N 0.031610730 0.145906290 0.388166900 N2 N -0.019330430 0.362949300 0.437419670 N3 N 0.340687190 0.414212020 -0.083948530 N4 N 0.289760480 0.631262170 -0.034699220 N5 N 0.578134730 0.340342860 0.351613060 N6 N 0.527193660 0.557384490 0.400861730 O1 O 0.352395870 0.461658540 -0.221238430 O2 O 0.299580270 0.686648190 -0.170183890 O3 O 0.696909780 0.354509230 0.410625450 O4 O 0.644082480 0.579491700 0.461707550 O5 O -0.148792060 0.297391100 0.514798090 O6 O -0.095974200 0.072389790 0.463758310 H1 H 0.336096640 0.217864710 0.199938140 H2 H 0.190295090 0.129962320 0.285903700 H3 H 0.096961560 0.527632200 0.376149040 H4 H 0.473316010 0.230639710 0.266998800 H5 H 0.246534230 0.599469530 0.286534450 H6 H 0.350347990 0.268897380 0.041439240 H7 H 0.379976250 0.628312970 0.357239420 H8 H 0.257032870 0.666574320 0.131674250 H9 H 0.597953490 0.259562810 0.333667790 H10 H 0.509024460 0.638418760 0.419645020 H11 H 0.270846240 0.712533250 -0.017296420 H12 H 0.359754920 0.333663100 -0.103264560 H13 H 0.049704860 0.064506780 0.370353250 H14 H -0.039221750 0.443370860 0.456318820 #END data_TH5_01178 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 20.6924 _cell_length_b 20.6924 _cell_length_c 20.6924 _cell_angle_alpha 113.9983 _cell_angle_beta 113.9983 _cell_angle_gamma 113.9983 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.926589250 0.556815890 0.633807990 C2 C 0.914263080 0.322872410 0.561651330 C3 C 0.797630240 0.545166030 0.636181940 C4 C 0.756939700 0.538519890 0.675890370 C5 C 0.954736520 0.468420120 0.672046220 C6 C 0.793286160 0.536286200 0.747986730 C7 C 0.877919930 0.325107190 0.489556180 C8 C 0.870358950 0.540693270 0.780447760 C9 C 1.034047420 0.647468710 0.724774410 C10 C 0.880117450 0.399615270 0.509100350 C11 C 0.993856340 0.552681040 0.767237310 C12 C 0.910090150 0.547240340 0.740862380 C13 C 1.191306150 0.803943320 0.827954350 C14 C 0.873679260 0.549480060 0.668637110 C15 C 1.093833940 0.726160270 0.739875240 C16 C 0.918325560 0.470657850 0.599820160 C17 C 0.952845380 0.395144270 0.653369950 C18 C 1.166568230 0.721687290 0.884138290 C19 C 1.070461180 0.645229930 0.797000210 C20 C 1.227654970 0.801707360 0.900048180 C21 C 1.391449460 0.962895810 1.009780640 C22 C 1.351631760 0.965343600 0.930803530 C23 C 0.834519340 0.175195340 0.372395360 C24 C 0.874324180 0.172742080 0.451370940 C25 C 0.674635070 0.524854530 0.758816320 C26 C 0.634813850 0.527293630 0.679831910 N1 N 0.680200070 0.533953170 0.645775710 N2 N 0.750606480 0.529624410 0.785434790 N3 N 1.254657800 0.884991860 0.846891880 N4 N 1.325071710 0.880658560 0.986547010 N5 N 0.840213970 0.251738270 0.399366070 N6 N 0.910623270 0.247413870 0.539026480 O1 O 1.401964930 1.032963870 0.941794090 O2 O 1.474950090 1.028484110 1.086573900 O3 O 0.800744850 0.114279580 0.292544720 O4 O 0.873701290 0.109776100 0.437313460 O5 O 0.641496140 0.519134370 0.794749910 O6 O 0.568491810 0.523595500 0.649953490 H1 H 0.898328010 0.558551610 0.577746920 H2 H 0.768958850 0.546847860 0.580407070 H3 H 0.897955570 0.538911650 0.836289660 H4 H 0.851794340 0.400672760 0.452781140 H5 H 1.022116460 0.550939250 0.823293690 H6 H 1.066419760 0.728611510 0.684541330 H7 H 0.980796760 0.392745890 0.708672670 H8 H 1.195430190 0.720675850 0.940420850 H9 H 0.813705730 0.252391520 0.346574960 H10 H 0.936597810 0.244836100 0.590358640 H11 H 1.352361580 0.880083420 1.039293910 H12 H 1.229452980 0.887640240 0.795511010 H13 H 0.653169350 0.535478590 0.593749790 H14 H 0.776076180 0.527935180 0.837543010 #END data_TH5_01179 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 40.828 _cell_length_b 34.4779 _cell_length_c 7.5835 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.246775180 0.105240300 0.276185760 C2 C 0.317082100 0.048214810 0.610548490 C3 C 0.185144540 0.098040780 0.357589740 C4 C 0.160351500 0.104017460 0.482433210 C5 C 0.279368810 0.099877750 0.545619370 C6 C 0.167727220 0.121457500 0.644624520 C7 C 0.309707560 0.030775380 0.448356390 C8 C 0.199903750 0.132937980 0.682143960 C9 C 0.260901030 0.146064920 0.256251030 C10 C 0.286995890 0.048087800 0.334360840 C11 C 0.260425890 0.137516590 0.576356380 C12 C 0.224225060 0.126929300 0.558183680 C13 C 0.279698190 0.203173760 0.104731010 C14 C 0.216835880 0.109458450 0.395697760 C15 C 0.266530960 0.165656430 0.100028830 C16 C 0.271980280 0.082406370 0.383135870 C17 C 0.301753630 0.082986100 0.658920540 C18 C 0.281293460 0.200553190 0.424574670 C19 C 0.268291300 0.163536180 0.418735060 C20 C 0.287076110 0.220612940 0.266920280 C21 C 0.306793200 0.280296460 0.118330860 C22 C 0.298712120 0.261192020 -0.059340790 C23 C 0.348242170 -0.023289740 0.507676150 C24 C 0.356318590 -0.004187160 0.685360930 C25 C 0.109851330 0.116654560 0.741641200 C26 C 0.101772070 0.097546830 0.563972230 N1 N 0.128014220 0.093051870 0.450713260 N2 N 0.142301860 0.126834910 0.764901100 N3 N 0.285847930 0.224191810 -0.048808230 N4 N 0.300141210 0.257973520 0.265376960 N5 N 0.325537120 -0.003802080 0.405630900 N6 N 0.339824790 0.029982130 0.719811450 O1 O 0.303343500 0.277534410 -0.197902940 O2 O 0.318151490 0.312557350 0.127789490 O3 O 0.360937640 -0.053225070 0.461340120 O4 O 0.375739620 -0.018209980 0.787068270 O5 O 0.089175550 0.122277300 0.852535590 O6 O 0.074365790 0.087246580 0.526851100 H1 H 0.241040880 0.091679030 0.150070160 H2 H 0.179174760 0.084516370 0.232432860 H3 H 0.205353160 0.146412530 0.808097560 H4 H 0.281460100 0.034349040 0.209108330 H5 H 0.266162070 0.151075710 0.702474290 H6 H 0.260906150 0.152419400 -0.026221820 H7 H 0.307637340 0.096249070 0.784772110 H8 H 0.287091740 0.214315580 0.549429010 H9 H 0.320462380 -0.016736550 0.288933150 H10 H 0.345398790 0.042233700 0.837368930 H11 H 0.305592120 0.270946210 0.381494230 H12 H 0.280646930 0.211975640 -0.166936220 H13 H 0.122314480 0.080416320 0.334174640 H14 H 0.147253430 0.139391430 0.882601540 #END data_TH5_01180 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.0182 _cell_length_b 21.8737 _cell_length_c 24.7278 _cell_angle_alpha 90.0 _cell_angle_beta 37.5525 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.195316160 0.818127980 0.057409350 C2 C 0.407936740 0.829070270 -0.186539890 C3 C 0.095037400 0.711040890 0.131021880 C4 C 0.144602990 0.650598840 0.123624140 C5 C 0.435705890 0.804525760 -0.102774850 C6 C 0.324490110 0.631004420 0.045717490 C7 C 0.228053440 0.848666690 -0.108634980 C8 C 0.454997890 0.671830910 -0.024873680 C9 C 0.334815360 0.854243370 0.036722560 C10 C 0.151932140 0.846106680 -0.027367020 C11 C 0.528236510 0.781864620 -0.086774570 C12 C 0.404912820 0.731403690 -0.017016800 C13 C 0.442853970 0.930140970 0.057793510 C14 C 0.224701400 0.751033850 0.061031380 C15 C 0.298422150 0.901667720 0.086127500 C16 C 0.255495990 0.824156180 -0.024728650 C17 C 0.511896510 0.806893750 -0.183262350 C18 C 0.658382850 0.862464120 -0.069770340 C19 C 0.515029060 0.834615260 -0.041326760 C20 C 0.622741930 0.910549860 -0.020115990 C21 C 0.742521010 0.987860540 -0.002037600 C22 C 0.545462030 1.009323210 0.083307200 C23 C 0.191023960 0.874896730 -0.191335660 C24 C 0.388076220 0.853424060 -0.276677450 C25 C 0.250331550 0.526556080 0.106580570 C26 C 0.053268520 0.548019820 0.191921590 N1 N 0.019274100 0.608438380 0.192162470 N2 N 0.367738430 0.570480690 0.041246490 N3 N 0.413716140 0.978133490 0.105108760 N4 N 0.762186950 0.940184000 -0.045815610 N5 N 0.129651520 0.870388340 -0.114994190 N6 N 0.478114400 0.832432620 -0.265907470 O1 O 0.509291910 1.050574770 0.127856060 O2 O 0.870518330 1.011224010 -0.028581530 O3 O 0.097202310 0.894293070 -0.191470650 O4 O 0.458416640 0.854923790 -0.347911120 O5 O 0.298243110 0.474868270 0.097687040 O6 O -0.063005100 0.514212530 0.254125390 H1 H 0.055441570 0.833365190 0.117986050 H2 H -0.044582170 0.725747380 0.191619340 H3 H 0.593878740 0.656199710 -0.084893580 H4 H 0.012552830 0.861387550 0.032554390 H5 H 0.668110340 0.766628950 -0.147355120 H6 H 0.159665620 0.917182920 0.146535370 H7 H 0.651022170 0.791839540 -0.243956640 H8 H 0.798132750 0.847648430 -0.129984340 H9 H -0.000428650 0.884704540 -0.059291530 H10 H 0.607830230 0.818441660 -0.322719260 H11 H 0.892804550 0.926537890 -0.101934240 H12 H 0.284529230 0.992787080 0.161506330 H13 H -0.111166620 0.621919950 0.248831400 H14 H 0.497106260 0.555663990 -0.014597670 #END data_TH5_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 19.0338 _cell_length_b 16.8865 _cell_length_c 18.8077 _cell_angle_alpha 90.0 _cell_angle_beta 62.7243 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.085573200 0.746851490 0.810042650 C2 C 0.209114360 0.675298590 0.942277910 C3 C 0.031209160 0.890949960 0.830672800 C4 C 0.047632110 0.972234670 0.825556270 C5 C 0.201390360 0.744097720 0.834086220 C6 C 0.125641590 0.998520280 0.798013700 C7 C 0.131106640 0.649010520 0.969819170 C8 C 0.187309170 0.943548810 0.775561300 C9 C 0.140388000 0.719162640 0.724982650 C10 C 0.088129260 0.670532890 0.929064810 C11 C 0.229946910 0.795497980 0.759069770 C12 C 0.170576120 0.863432630 0.780801850 C13 C 0.177538340 0.652808830 0.599624050 C14 C 0.092425810 0.837099550 0.808392670 C15 C 0.119796020 0.673124270 0.676607270 C16 C 0.123240980 0.717763820 0.861678210 C17 C 0.244230480 0.723136210 0.873951360 C18 C 0.275896810 0.725714340 0.621496090 C19 C 0.218539440 0.745493130 0.697390880 C20 C 0.255548830 0.679089330 0.572083070 C21 C 0.297490970 0.611932110 0.441575870 C22 C 0.212034440 0.583140550 0.471746920 C23 C 0.135423380 0.576848410 1.082620350 C24 C 0.220876530 0.605652360 1.052453900 C25 C 0.083117050 1.139044620 0.814439520 C26 C -0.002340130 1.110249510 0.844617400 N1 N -0.011859230 1.028995820 0.847258080 N2 N 0.139255240 1.079915030 0.793905870 N3 N 0.159942180 0.606558160 0.548450470 N4 N 0.311060920 0.657465040 0.495100720 N5 N 0.098539900 0.601530330 1.038027130 N6 N 0.249653410 0.652447920 0.984672140 O1 O 0.192219600 0.542895780 0.430969310 O2 O 0.348867250 0.595685680 0.375657720 O3 O 0.103149960 0.535563090 1.141214980 O4 O 0.259793140 0.588372680 1.085921480 O5 O 0.099616790 1.208545900 0.809215120 O6 O -0.057038970 1.155760420 0.864543130 H1 H 0.024915740 0.726410700 0.831459710 H2 H -0.029384600 0.871224040 0.852070320 H3 H 0.247489800 0.964519200 0.754321210 H4 H 0.027777460 0.649868340 0.950884820 H5 H 0.290604940 0.815935180 0.737657180 H6 H 0.059577980 0.652474650 0.697350050 H7 H 0.304654440 0.743166210 0.853127770 H8 H 0.336456460 0.745751850 0.599599990 H9 H 0.042260470 0.582088700 1.058629260 H10 H 0.306036300 0.670978920 0.965500170 H11 H 0.367639950 0.676006290 0.474380080 H12 H 0.103855220 0.587135200 0.567510350 H13 H -0.068491090 1.010909630 0.867272910 H14 H 0.195290230 1.099793260 0.774133310 #END data_TH5_01182 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.2577 _cell_length_b 10.753 _cell_length_c 24.0691 _cell_angle_alpha 90.0 _cell_angle_beta 80.3025 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.422224290 1.368663510 0.622242680 C2 C 0.290726190 1.542802040 0.581038900 C3 C 0.415902370 1.269938310 0.721928710 C4 C 0.392904860 1.182355870 0.760945230 C5 C 0.339988450 1.363136300 0.594467200 C6 C 0.355481050 1.104772290 0.746978550 C7 C 0.328150110 1.620386000 0.595003400 C8 C 0.341014580 1.114692670 0.693981570 C9 C 0.440142780 1.287223220 0.570766460 C10 C 0.371738600 1.568662040 0.608772220 C11 C 0.352963060 1.225079570 0.596393980 C12 C 0.363905120 1.201389460 0.655726420 C13 C 0.497854080 1.204302840 0.492934420 C14 C 0.401397290 1.279111540 0.669717940 C15 C 0.487468010 1.284909040 0.539165430 C16 C 0.377479600 1.440860140 0.608458310 C17 C 0.296850270 1.413409690 0.580826730 C18 C 0.412581290 1.129671890 0.511213310 C19 C 0.402650960 1.209502270 0.556772960 C20 C 0.460429810 1.126725540 0.478965040 C21 C 0.518166420 1.037613160 0.398088990 C22 C 0.559162620 1.122599040 0.413390630 C23 C 0.279127570 1.809215090 0.581803030 C24 C 0.238128530 1.724223380 0.566510300 C25 C 0.344965360 1.001433510 0.840366410 C26 C 0.385958970 1.086430320 0.855667960 N1 N 0.406112030 1.169286420 0.814139740 N2 N 0.333616450 1.018997840 0.787085110 N3 N 0.544913110 1.198295120 0.459693980 N4 N 0.472416030 1.048019650 0.432631960 N5 N 0.320481720 1.748561500 0.594675090 N6 N 0.247988510 1.598271750 0.567619140 O1 O 0.600817430 1.122736270 0.386642770 O2 O 0.525669270 0.966932540 0.358599510 O3 O 0.275229350 1.921060750 0.582440760 O4 O 0.200070350 1.765259120 0.554414060 O5 O 0.324274290 0.924909710 0.872834570 O6 O 0.399417670 1.080729320 0.900886560 H1 H 0.451323660 1.428992700 0.633101810 H2 H 0.444834540 1.329548410 0.733159680 H3 H 0.312004920 1.054191040 0.683590740 H4 H 0.400481090 1.629548110 0.619522300 H5 H 0.323861670 1.164758440 0.585533820 H6 H 0.516704370 1.344581090 0.549621010 H7 H 0.267653640 1.354178850 0.569952170 H8 H 0.383876300 1.069238570 0.500040790 H9 H 0.347181720 1.805776240 0.604667930 H10 H 0.220636750 1.543432690 0.557447760 H11 H 0.445774150 0.991444740 0.422029940 H12 H 0.572320130 1.253774000 0.469263420 H13 H 0.433075550 1.224684020 0.824833480 H14 H 0.306534180 0.962333800 0.777605550 #END data_TH5_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 18.0899 _cell_length_b 24.4608 _cell_length_c 15.341 _cell_angle_alpha 90.0 _cell_angle_beta 63.8266 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.203058940 0.824250790 0.923722010 C2 C -0.014339940 0.907134230 1.128225940 C3 C 0.221135960 0.813673940 0.746588380 C4 C 0.228755130 0.839371280 0.661391480 C5 C 0.121444020 0.906324330 0.994872460 C6 C 0.227265050 0.896563460 0.656559280 C7 C -0.012849430 0.849942740 1.133061110 C8 C 0.218151700 0.928117970 0.736919710 C9 C 0.272182880 0.851422390 0.939733980 C10 C 0.056363150 0.820881280 1.068240400 C11 C 0.200300290 0.930097430 0.914780230 C12 C 0.210668240 0.902423010 0.820722650 C13 C 0.391338780 0.856421520 0.970609380 C14 C 0.212162690 0.845127460 0.825562870 C15 C 0.332001650 0.825301320 0.957455030 C16 C 0.122936610 0.849029370 0.999714620 C17 C 0.053381090 0.935326800 1.058566370 C18 C 0.329015610 0.939744330 0.947796700 C19 C 0.270688680 0.908718200 0.934896750 C20 C 0.389845820 0.913613600 0.965784120 C21 C 0.512603020 0.921442930 0.997372150 C22 C 0.514236700 0.858791520 1.002661490 C23 C -0.152736460 0.848101630 1.270760430 C24 C -0.154372410 0.910753240 1.265457860 C25 C 0.244273440 0.893306220 0.487118780 C26 C 0.245899150 0.830654220 0.492415100 N1 N 0.237928040 0.809603340 0.579726370 N2 N 0.235040110 0.920392210 0.570365770 N3 N 0.452959140 0.832152210 0.988657890 N4 N 0.450064990 0.942942040 0.979314320 N5 N -0.081574650 0.823585300 1.203504050 N6 N -0.084459130 0.934373020 1.194143440 O1 O 0.565633780 0.834799850 1.018007500 O2 O 0.562647540 0.949646050 1.008294350 O3 O -0.209841260 0.822370710 1.329739590 O4 O -0.212843940 0.937218620 1.320011130 O5 O 0.250625080 0.916932640 0.415052910 O6 O 0.253596720 0.802082750 0.424765220 H1 H 0.204216290 0.779779820 0.927482040 H2 H 0.222368490 0.769374470 0.749572320 H3 H 0.217072970 0.972363960 0.732423300 H4 H 0.056890200 0.776612460 1.072595570 H5 H 0.199137140 0.974568440 0.911026640 H6 H 0.333705900 0.781051110 0.961332500 H7 H 0.051602930 0.979603650 1.055440900 H8 H 0.328407510 0.984040140 0.944205040 H9 H -0.081395230 0.782291100 1.207880910 H10 H -0.086434190 0.975678660 1.191531340 H11 H 0.449779260 0.984275100 0.976029830 H12 H 0.454823210 0.790884850 0.992354310 H13 H 0.239101440 0.768264410 0.582132750 H14 H 0.234071220 0.961653850 0.565788070 #END data_TH5_01184 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 18.444 _cell_length_b 16.0979 _cell_length_c 20.0095 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.751327610 0.064975120 0.607012800 C2 C 0.662429000 -0.116933130 0.741775210 C3 C 0.810425930 0.010995870 0.497166590 C4 C 0.801925470 -0.032884000 0.437197010 C5 C 0.657902190 -0.033608890 0.642074150 C6 C 0.734582790 -0.067785450 0.420872470 C7 C 0.729769840 -0.082030320 0.758101380 C8 C 0.675670940 -0.058845750 0.464501300 C9 C 0.690865540 0.129607790 0.601880720 C10 C 0.761226050 -0.022530870 0.716007200 C11 C 0.626695190 0.000381950 0.576801570 C12 C 0.684534950 -0.015444220 0.523587040 C13 C 0.636343070 0.265297230 0.604950790 C14 C 0.751999000 0.019521750 0.539940420 C15 C 0.697511090 0.214329950 0.611564530 C16 C 0.725365570 0.001355660 0.658428840 C17 C 0.626470090 -0.092373390 0.683337930 C18 C 0.562754860 0.144491630 0.578906120 C19 C 0.623400240 0.094643290 0.585529100 C20 C 0.568999420 0.230395910 0.588630950 C21 C 0.509649700 0.368627070 0.591023960 C22 C 0.583421270 0.406859580 0.608904030 C23 C 0.737580170 -0.166272640 0.861643620 C24 C 0.663813020 -0.204513540 0.843755590 C25 C 0.782900180 -0.123459020 0.314212220 C26 C 0.856673040 -0.085231420 0.332097760 N1 N 0.859039030 -0.043315280 0.392327960 N2 N 0.728587750 -0.110925540 0.360705350 N3 N 0.640054390 0.351040240 0.614174890 N4 N 0.509598990 0.283430520 0.582563410 N5 N 0.763606940 -0.108294100 0.816717940 N6 N 0.633155930 -0.175900120 0.785095160 O1 O 0.590970620 0.480551660 0.617664610 O2 O 0.455742360 0.410468840 0.584876920 O3 O 0.770202390 -0.185807870 0.911531470 O4 O 0.634982000 -0.255915630 0.878735920 O5 O 0.773452220 -0.161704180 0.263050840 O6 O 0.908690010 -0.091635020 0.295840710 H1 H 0.803690940 0.092113280 0.619708090 H2 H 0.862785720 0.037774500 0.509329660 H3 H 0.623771330 -0.086105950 0.451391670 H4 H 0.813377220 0.004101690 0.729103590 H5 H 0.574331800 -0.026759460 0.564111000 H6 H 0.749391810 0.241972250 0.624212110 H7 H 0.574359690 -0.119773570 0.671160640 H8 H 0.510372540 0.118098610 0.566287990 H9 H 0.812264200 -0.083638260 0.829168810 H10 H 0.584557280 -0.201657710 0.773963360 H11 H 0.460607500 0.259127350 0.570795540 H12 H 0.688323450 0.377142370 0.625985390 H13 H 0.908003510 -0.018469900 0.403440260 H14 H 0.680289930 -0.136479050 0.348236310 #END data_TH5_01185 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 10.884 _cell_length_b 11.3143 _cell_length_c 21.9567 _cell_angle_alpha 93.8134 _cell_angle_beta 57.2506 _cell_angle_gamma 54.9579 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.685985640 0.449889280 0.290825570 C2 C 0.656068810 0.099403080 0.337317370 C3 C 0.930269840 0.443376500 0.289625210 C4 C 1.135773910 0.347390140 0.252330070 C5 C 0.828837890 0.164299300 0.246249400 C6 C 1.306762260 0.173854730 0.183721540 C7 C 0.485077680 0.272937570 0.405924830 C8 C 1.272424310 0.096123050 0.152338280 C9 C 0.720357970 0.424900480 0.211873740 C10 C 0.486529780 0.392600360 0.394378440 C11 C 1.002435200 0.128723780 0.163851100 C12 C 1.069088340 0.191797240 0.189524220 C13 C 0.655213990 0.507886070 0.126691460 C14 C 0.897791660 0.365647320 0.258255610 C15 C 0.602561150 0.552819320 0.203951430 C16 C 0.657540330 0.338146780 0.314981360 C17 C 0.828696410 0.045342500 0.257088150 C18 C 0.944696890 0.205570580 0.066667010 C19 C 0.891650600 0.251050750 0.143141890 C20 C 0.826191840 0.334350870 0.058085030 C21 C 0.767061590 0.411769250 -0.032932150 C22 C 0.579757860 0.601869080 0.042224410 C23 C 0.298964930 0.214172650 0.503001700 C24 C 0.486290640 0.024066660 0.427846300 C25 C 1.560060870 0.146899860 0.174420100 C26 C 1.372746490 0.336997570 0.249582770 N1 N 1.177243600 0.419443870 0.281486340 N2 N 1.508471150 0.083281650 0.148583420 N3 N 0.541713700 0.631707870 0.115319740 N4 N 0.872918720 0.295543120 -0.017579990 N5 N 0.316704790 0.320989600 0.484600960 N6 N 0.647928130 -0.015166580 0.351697150 O1 O 0.473944530 0.716442670 0.037301340 O2 O 0.817315750 0.367972200 -0.100473840 O3 O 0.147441570 0.265682930 0.573037490 O4 O 0.490846040 -0.082809410 0.435271020 O5 O 1.739300910 0.059987390 0.140637360 O6 O 1.395924270 0.408457740 0.278426750 H1 H 0.553026290 0.584825080 0.344174450 H2 H 0.799002630 0.577629420 0.342706610 H3 H 1.405882470 -0.038296030 0.099202190 H4 H 0.353371430 0.526634810 0.447908550 H5 H 1.135386080 -0.006214680 0.110506090 H6 H 0.469904730 0.687537510 0.256668530 H7 H 0.960262940 -0.089291280 0.204396480 H8 H 1.076750070 0.071617550 0.013166810 H9 H 0.192079230 0.445876250 0.534745880 H10 H 0.770269060 -0.140913250 0.302755650 H11 H 0.995961280 0.170779370 -0.067688900 H12 H 0.417802030 0.757573330 0.164300990 H13 H 1.055338800 0.544631770 0.331000520 H14 H 1.633524060 -0.042155430 0.099002220 #END data_TH5_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 17.1615 _cell_length_b 13.039 _cell_length_c 15.6151 _cell_angle_alpha 90.0 _cell_angle_beta 63.4516 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.785645400 0.956677890 0.971494740 C2 C 0.578162150 1.161241600 1.145710540 C3 C 0.760564080 0.761174340 1.006700740 C4 C 0.710506250 0.674222320 1.012350810 C5 C 0.644586620 1.039299720 1.017704510 C6 C 0.638898330 0.682114150 0.992212640 C7 C 0.649770430 1.153353310 1.165847020 C8 C 0.617271810 0.776966600 0.966406310 C9 C 0.810668750 0.994194280 0.869780070 C10 C 0.719138490 1.087911840 1.111392290 C11 C 0.653118930 0.971284660 0.934225410 C12 C 0.667023830 0.862399110 0.961006310 C13 C 0.905274850 1.052592040 0.710607470 C14 C 0.738762270 0.854492560 0.981179000 C15 C 0.893378890 1.019196990 0.800938440 C16 C 0.716323460 1.031395080 1.037878700 C17 C 0.575844550 1.103698920 1.071096140 C18 C 0.750089520 1.035000130 0.760643510 C19 C 0.738931110 1.002104260 0.849606040 C20 C 0.833666860 1.060491000 0.690470820 C21 C 0.927833230 1.121043340 0.525455740 C22 C 1.006276260 1.112393880 0.547515750 C23 C 0.584661370 1.278697410 1.298722530 C24 C 0.506212490 1.287331770 1.276669270 C25 C 0.606405660 0.496670950 1.023429600 C26 C 0.684845310 0.488027580 1.045497650 N1 N 0.729640420 0.578357070 1.037743590 N2 N 0.590925230 0.593644330 0.998735050 N3 N 0.987230210 1.078743580 0.638673150 N4 N 0.848514070 1.094048770 0.599666800 N5 N 0.649329120 1.212005830 1.240719460 N6 N 0.510617990 1.227293480 1.201707110 O1 O 1.079246020 1.133643010 0.488964540 O2 O 0.935453660 1.149480760 0.448521110 O3 O 0.589049590 1.327021850 1.362370450 O4 O 0.445238060 1.342839860 1.321951320 O5 O 0.561709860 0.423549830 1.027550020 O6 O 0.705495200 0.407707460 1.068013320 H1 H 0.841325380 0.950544130 0.987154390 H2 H 0.815868080 0.754234810 1.022430350 H3 H 0.561708740 0.782245430 0.950962880 H4 H 0.774263670 1.082364590 1.127572020 H5 H 0.597436280 0.977424480 0.918571000 H6 H 0.949247230 1.013351150 0.815793760 H7 H 0.520106940 1.110370960 1.056095320 H8 H 0.695092510 1.041385050 0.744323540 H9 H 0.700601950 1.207119830 1.256104780 H10 H 0.458466240 1.233793630 1.188013910 H11 H 0.797431730 1.100135180 0.584068760 H12 H 1.039567220 1.073433870 0.652162100 H13 H 0.781155840 0.571466320 1.052506950 H14 H 0.539025990 0.598147680 0.984402980 #END data_TH5_01187 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 20.4411 _cell_length_b 12.8527 _cell_length_c 8.1605 _cell_angle_alpha 67.2486 _cell_angle_beta 60.5292 _cell_angle_gamma 57.4143 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.185670690 0.627325570 0.370336710 C2 C 0.448582000 0.396046680 0.125066380 C3 C 0.089369590 0.514780750 0.590965010 C4 C 0.069356680 0.430998470 0.757010170 C5 C 0.324571720 0.489361880 0.385920440 C6 C 0.115835470 0.372601520 0.874943310 C7 C 0.402104950 0.454446120 0.007131060 C8 C 0.182377160 0.397922770 0.826951580 C9 C 0.183041600 0.720518270 0.448750000 C10 C 0.316289320 0.530754010 0.079578260 C11 C 0.271690810 0.519248930 0.588595510 C12 C 0.201707060 0.480731530 0.662806990 C13 C 0.144904470 0.922017580 0.497262710 C14 C 0.155143170 0.539235970 0.544662760 C15 C 0.140891260 0.849615030 0.413830550 C16 C 0.278010070 0.547864580 0.267773630 C17 C 0.409294710 0.413893450 0.315576190 C18 C 0.233903420 0.732764020 0.649800570 C19 C 0.229606900 0.662016540 0.566891030 C20 C 0.191387620 0.863622250 0.615184720 C21 C 0.154244850 1.068586390 0.670726660 C22 C 0.103327020 1.132556120 0.541542570 C23 C 0.527761220 0.361013750 -0.267285230 C24 C 0.578674400 0.297029220 -0.138085130 C25 C 0.029599600 0.258270750 1.099315370 C26 C -0.021311870 0.322234890 0.970115800 N1 N 0.003702840 0.403039680 0.810250930 N2 N 0.093739100 0.289914870 1.038702130 N3 N 0.103603980 1.052426290 0.466756020 N4 N 0.193651550 0.939305570 0.695182910 N5 N 0.443751920 0.434072760 -0.181442070 N6 N 0.533785570 0.320954210 0.047009130 O1 O 0.065866880 1.244988350 0.508334610 O2 O 0.159192620 1.127723690 0.745169730 O3 O 0.559355620 0.347949520 -0.432097250 O4 O 0.652683710 0.230645550 -0.195249790 O5 O 0.014298730 0.185540260 1.243429420 O6 O -0.079023590 0.302785510 1.006578510 H1 H 0.149531960 0.672733600 0.278631080 H2 H 0.052993390 0.559491290 0.500652460 H3 H 0.217962220 0.352216910 0.919220170 H4 H 0.280881830 0.575528120 -0.012916540 H5 H 0.307835210 0.473837510 0.680289050 H6 H 0.104732430 0.895747350 0.322768670 H7 H 0.445845720 0.368259850 0.405667310 H8 H 0.269711860 0.688487230 0.741305640 H9 H 0.411010650 0.475631930 -0.268335170 H10 H 0.568167950 0.278161410 0.130452450 H11 H 0.226962170 0.898472290 0.780666870 H12 H 0.069789070 1.095931640 0.381909770 H13 H -0.030421790 0.444478190 0.726479320 H14 H 0.126735180 0.247023290 1.125270100 #END data_TH5_01188 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.7254 _cell_length_b 13.065 _cell_length_c 14.798 _cell_angle_alpha 117.6133 _cell_angle_beta 81.1345 _cell_angle_gamma 57.6154 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.019719530 0.125678780 0.467115940 C2 C -0.101373540 0.280081030 0.267701670 C3 C 0.321973930 -0.084067110 0.387479160 C4 C 0.466180830 -0.122464450 0.358679130 C5 C -0.019541420 0.282549780 0.407524590 C6 C 0.472212270 -0.011484630 0.374291170 C7 C -0.107410920 0.169106650 0.252092310 C8 C 0.334044700 0.138006150 0.418715890 C9 C -0.093750490 0.283241490 0.598074560 C10 C -0.069168660 0.114749700 0.314772710 C11 C 0.030880820 0.331071580 0.496008700 C12 C 0.192217370 0.174922430 0.446909900 C13 C -0.291991570 0.472052870 0.810486140 C14 C 0.186174330 0.063743220 0.431271940 C15 C -0.195043760 0.321348790 0.695572990 C16 C -0.025585810 0.171371830 0.391884970 C17 C -0.057090850 0.336822350 0.346010360 C18 C -0.182989660 0.543430090 0.726812620 C19 C -0.087713240 0.394425080 0.613714800 C20 C -0.285969380 0.583037260 0.826097620 C21 C -0.490013000 0.782843980 1.045776480 C22 C -0.496614260 0.661267440 1.028673940 C23 C -0.192079510 0.161395120 0.107254850 C24 C -0.185451430 0.282953710 0.124345930 C25 C 0.761130780 -0.198248610 0.300160100 C26 C 0.754526290 -0.319827610 0.283048630 N1 N 0.606513870 -0.269725790 0.314229770 N2 N 0.618199240 -0.054744810 0.344470060 N3 N -0.396169350 0.516529360 0.911762070 N4 N -0.384507700 0.731525050 0.942002750 N5 N -0.152074480 0.115896150 0.173297160 N6 N -0.140393110 0.330878840 0.203542600 O1 O -0.583742190 0.690944720 1.111951740 O2 O -0.571619960 0.913796130 1.143305750 O3 O -0.229701550 0.109776500 0.040649380 O4 O -0.217532030 0.332593790 0.071968410 O5 O 0.883072230 -0.226924730 0.276338340 O6 O 0.870969170 -0.449802160 0.244958920 H1 H 0.015026360 0.039385740 0.454975960 H2 H 0.318592500 -0.170832700 0.375063300 H3 H 0.340004650 0.223056470 0.430464340 H4 H -0.074213910 0.028827840 0.302041950 H5 H 0.035569120 0.417365460 0.508143160 H6 H -0.200618300 0.236303360 0.684465780 H7 H -0.052801410 0.422723750 0.357453570 H8 H -0.179242010 0.630213690 0.739874790 H9 H -0.156982810 0.035747380 0.161104230 H10 H -0.136569280 0.410997940 0.213887470 H11 H -0.381467430 0.812918840 0.954685510 H12 H -0.401840910 0.437638980 0.901894480 H13 H 0.604020140 -0.351112130 0.302457110 H14 H 0.624414170 0.024158560 0.355258070 #END data_TH5_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 12.3827 _cell_length_b 34.6628 _cell_length_c 10.9115 _cell_angle_alpha 90.0 _cell_angle_beta 35.1089 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.811926410 0.134927510 0.718483980 C2 C 0.372919550 0.198309800 1.307799700 C3 C 0.978377010 0.080577250 0.687593830 C4 C 0.961893890 0.045665270 0.766735240 C5 C 0.491699870 0.142252300 1.093243060 C6 C 0.786175650 0.027803100 0.941363420 C7 C 0.548633440 0.216172670 1.133172360 C8 C 0.626756420 0.044834770 1.037036570 C9 C 0.723976310 0.124700550 0.676539430 C10 C 0.696560790 0.196855460 0.937499020 C11 C 0.486720420 0.101870130 1.041672930 C12 C 0.644280470 0.079295010 0.957919700 C13 C 0.700967150 0.120173420 0.478430340 C14 C 0.820316990 0.097189070 0.782973140 C15 C 0.800440360 0.131387550 0.490999390 C16 C 0.667732880 0.160147000 0.918301160 C17 C 0.344939750 0.161110640 1.286943390 C18 C 0.448815070 0.095648790 0.840440280 C19 C 0.547936840 0.106807330 0.851485710 C20 C 0.525243760 0.102313750 0.653061930 C21 C 0.493312570 0.096807400 0.457023000 C22 C 0.685807000 0.116373150 0.265724300 C23 C 0.434408300 0.274795370 1.346148190 C24 C 0.241922750 0.255225660 1.537453880 C25 C 0.923877340 -0.026136530 0.932838610 C26 C 1.116367420 -0.006567560 0.741550720 N1 N 1.116691000 0.027702990 0.676542290 N2 N 0.776301240 -0.006898280 1.014822790 N3 N 0.771624210 0.126235620 0.295235780 N4 N 0.431218070 0.091640080 0.633526840 N5 N 0.570156780 0.253194900 1.161126310 N6 N 0.229771120 0.218593590 1.499397310 O1 O 0.756265180 0.122603100 0.101651130 O2 O 0.403417810 0.086730810 0.452308960 O3 O 0.463955920 0.306803270 1.357832000 O4 O 0.111112340 0.270927450 1.708526380 O5 O 0.904005010 -0.056203150 1.005599710 O6 O 1.256862670 -0.020328500 0.654956400 H1 H 0.948557580 0.148817590 0.582700040 H2 H 1.115054780 0.094166740 0.552333450 H3 H 0.491384470 0.030770620 1.172144380 H4 H 0.832037060 0.210941020 0.803309030 H5 H 0.350083530 0.087982690 1.177465990 H6 H 0.936364490 0.145192140 0.354902500 H7 H 0.208366590 0.147541740 1.423111780 H8 H 0.312679240 0.081803210 0.974713150 H9 H 0.696256780 0.266465820 1.036439550 H10 H 0.102097140 0.206064170 1.626923400 H11 H 0.304174840 0.078711380 0.758316180 H12 H 0.898362130 0.139105430 0.167820130 H13 H 1.244517240 0.040263400 0.550349740 H14 H 0.650349160 -0.020138200 1.140823150 #END data_TH5_01190 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 63.2389 _cell_length_b 21.8807 _cell_length_c 10.9093 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.304619230 0.538765980 0.537786510 C2 C 0.283768500 0.703024260 0.718317320 C3 C 0.345105880 0.517586390 0.531829940 C4 C 0.363807270 0.507801190 0.597863350 C5 C 0.296617450 0.599556270 0.720073660 C6 C 0.363467310 0.507955650 0.726345550 C7 C 0.284107670 0.702869650 0.589836330 C8 C 0.344425780 0.517897300 0.788928440 C9 C 0.290085120 0.489727300 0.591278860 C10 C 0.290757060 0.650620780 0.526352910 C11 C 0.303989890 0.539052540 0.775570820 C12 C 0.326041370 0.527519490 0.723040070 C13 C 0.265498290 0.405849210 0.589612190 C14 C 0.326381870 0.527363520 0.594325610 C15 C 0.278066330 0.448065910 0.526204140 C16 C 0.296957740 0.599401730 0.591360450 C17 C 0.290077880 0.650929840 0.783455170 C18 C 0.277384010 0.448378590 0.783299400 C19 C 0.289743840 0.489883210 0.719993520 C20 C 0.265157060 0.406006040 0.718093630 C21 C 0.239799850 0.319550410 0.722389020 C22 C 0.240173060 0.319380060 0.581643030 C23 C 0.270874540 0.809511150 0.582012300 C24 C 0.270504840 0.809682500 0.722760340 C25 C 0.402029860 0.487816800 0.736004990 C26 C 0.402402540 0.487652500 0.595257560 N1 N 0.383101470 0.497733910 0.539410080 N2 N 0.382443120 0.498034130 0.788297300 N3 N 0.253088020 0.362891800 0.528497630 N4 N 0.252426420 0.363197250 0.777385640 N5 N 0.277697260 0.755697840 0.528796080 N6 N 0.277038460 0.755995600 0.777680430 O1 O 0.229863950 0.283608200 0.522256560 O2 O 0.229182790 0.283913630 0.780259020 O3 O 0.265555240 0.853473760 0.522683260 O4 O 0.264880050 0.853790210 0.780692510 O5 O 0.417805380 0.479583880 0.796092410 O6 O 0.418488960 0.479288920 0.538082960 H1 H 0.304883120 0.538646940 0.437882360 H2 H 0.345541190 0.517374820 0.432386920 H3 H 0.344335150 0.517927970 0.888402970 H4 H 0.290961090 0.650978520 0.426886600 H5 H 0.303725260 0.539176040 0.875474870 H6 H 0.278217280 0.447558360 0.426737090 H7 H 0.289755190 0.651525480 0.882906440 H8 H 0.277006460 0.448114600 0.882750010 H9 H 0.277856260 0.756269850 0.436004350 H10 H 0.276709220 0.756791930 0.870450440 H11 H 0.252017790 0.362752470 0.870154730 H12 H 0.253170250 0.362225660 0.435704930 H13 H 0.383595620 0.497501990 0.446651830 H14 H 0.382446110 0.498018020 0.881100940 #END data_TH5_01191 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.6765 _cell_length_b 31.4633 _cell_length_c 12.2155 _cell_angle_alpha 90.0 _cell_angle_beta 127.7378 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.258253340 1.092081380 0.163785880 C2 C 0.177869320 1.126049070 0.348739080 C3 C 0.347440880 1.043050050 0.305817050 C4 C 0.370490400 1.003824570 0.371548380 C5 C 0.197409550 1.077129530 0.231199610 C6 C 0.335855640 0.973277470 0.370556210 C7 C 0.212502010 1.156596680 0.349727490 C8 C 0.278135740 0.981924400 0.303835580 C9 C 0.208119600 1.078291080 0.017684960 C10 C 0.239707160 1.147233750 0.290958930 C11 C 0.194153830 1.035547740 0.161950110 C12 C 0.255734120 1.020720770 0.239221290 C13 C 0.147549700 1.076862440 -0.231189000 C14 C 0.290431240 1.051322750 0.240212860 C15 C 0.195411630 1.092857450 -0.105200220 C16 C 0.232105980 1.107731910 0.232192620 C17 C 0.170402940 1.086105570 0.288978460 C18 C 0.126102590 1.031735550 -0.107188480 C19 C 0.173420740 1.047689860 0.016689920 C20 C 0.112912540 1.046317670 -0.232182720 C21 C 0.048862150 1.043411870 -0.488758350 C22 C 0.086804520 1.076873470 -0.487669910 C23 C 0.193970930 1.208455320 0.470904300 C24 C 0.156035850 1.174989790 0.469832980 C25 C 0.416762120 0.922892720 0.505923580 C26 C 0.454704170 0.956357280 0.507019830 N1 N 0.427668150 0.993869680 0.439174220 N2 N 0.360576490 0.934695980 0.437254880 N3 N 0.132828690 1.090458560 -0.357963020 N4 N 0.065730070 1.031289940 -0.359887820 N5 N 0.218723580 1.195907240 0.410285840 N6 N 0.151631480 1.136733900 0.408360350 O1 O 0.076842790 1.090215430 -0.593143180 O2 O 0.007296370 1.028871230 -0.595136900 O3 O 0.201433320 1.243208660 0.521351090 O4 O 0.131899170 1.181860130 0.519402170 O5 O 0.435050350 0.888754540 0.561415280 O6 O 0.504604770 0.950101360 0.563437050 H1 H 0.285183440 1.115834790 0.164557130 H2 H 0.374620030 1.066477710 0.307185770 H3 H 0.251694090 0.958059320 0.303675150 H4 H 0.266428170 1.171105790 0.292269880 H5 H 0.167222500 1.011796630 0.161183150 H6 H 0.221945910 1.116496030 -0.105576720 H7 H 0.143501020 1.062684280 0.288749480 H8 H 0.099010480 1.008084550 -0.109103140 H9 H 0.243601540 1.218290970 0.411771670 H10 H 0.126494030 1.114997110 0.408427560 H11 H 0.040317620 1.009221690 -0.362255120 H12 H 0.157437680 1.112509040 -0.358895130 H13 H 0.453211890 1.015616510 0.440779410 H14 H 0.336097620 0.912322560 0.437414200 #END data_TH5_01192 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.2048 _cell_length_b 27.5177 _cell_length_c 11.4045 _cell_angle_alpha 90.0 _cell_angle_beta 93.0677 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.238799100 0.677501010 0.237822240 C2 C 0.088151480 0.584568200 0.391739310 C3 C 0.342634440 0.708413180 0.373808450 C4 C 0.400887790 0.696717220 0.447647260 C5 C 0.199701070 0.599309290 0.312143210 C6 C 0.419245240 0.647959960 0.467065380 C7 C 0.069792600 0.633324480 0.372317970 C8 C 0.379367410 0.610847770 0.412668030 C9 C 0.254901230 0.650704440 0.125027900 C10 C 0.116842610 0.665184700 0.322455990 C11 C 0.272772640 0.587264900 0.273759920 C12 C 0.321953410 0.622713180 0.339928170 C13 C 0.269099090 0.640234810 -0.081730890 C14 C 0.303563620 0.671558620 0.320473080 C15 C 0.252761610 0.669895750 0.012815610 C16 C 0.181309840 0.648154020 0.292689280 C17 C 0.153579650 0.567618610 0.361317600 C18 C 0.289487890 0.572329950 0.051667930 C19 C 0.273289440 0.601858410 0.144479820 C20 C 0.287451780 0.591476830 -0.062314970 C21 C 0.302953270 0.578404710 -0.274523410 C22 C 0.282846240 0.631816530 -0.295793230 C23 C -0.046056440 0.620408900 0.453431400 C24 C -0.025942310 0.566998600 0.474717080 C25 C 0.520411720 0.671610700 0.599090670 C26 C 0.500298440 0.725022320 0.577826150 N1 N 0.442031600 0.732448420 0.503569670 N2 N 0.477592070 0.637999150 0.541187280 N3 N 0.267749990 0.657751370 -0.196545780 N4 N 0.303299300 0.563299260 -0.158934520 N5 N 0.004166650 0.648610780 0.403922920 N6 N 0.039727680 0.554162430 0.441535100 O1 O 0.280506910 0.649627880 -0.392662340 O2 O 0.317377210 0.551720750 -0.353669170 O3 O -0.101912240 0.636362280 0.478426570 O4 O -0.065036850 0.538455890 0.517459110 O5 O 0.570189920 0.660087310 0.662107550 O6 O 0.533315320 0.757998020 0.623136290 H1 H 0.224523010 0.715412910 0.222722760 H2 H 0.328873020 0.746272480 0.359359060 H3 H 0.394025560 0.573220610 0.428287530 H4 H 0.102117840 0.702859850 0.307792230 H5 H 0.287043530 0.549352250 0.288862110 H6 H 0.238619870 0.707591830 -0.003166390 H7 H 0.167276220 0.529807040 0.376713970 H8 H 0.303759110 0.534537690 0.065746140 H9 H -0.009830170 0.683721120 0.390419880 H10 H 0.052248810 0.518856380 0.456089730 H11 H 0.316649740 0.528020980 -0.146283720 H12 H 0.254585760 0.692891060 -0.211938210 H13 H 0.429413890 0.767824360 0.490404280 H14 H 0.491492840 0.602957210 0.556056830 #END data_TH5_01193 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 10.5879 _cell_length_b 12.2732 _cell_length_c 48.7383 _cell_angle_alpha 90.0 _cell_angle_beta 55.6593 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.415606530 0.820565790 0.907425290 C2 C 0.001199350 1.002972760 0.945275540 C3 C 0.411446340 0.669534480 0.945415980 C4 C 0.346531500 0.572192350 0.962864830 C5 C 0.156796220 0.842687870 0.920943720 C6 C 0.228980640 0.521944590 0.962352460 C7 C 0.118750240 1.053222380 0.945786940 C8 C 0.176218670 0.568988060 0.944391600 C9 C 0.463892660 0.789272550 0.872412090 C10 C 0.256098780 0.997575310 0.933775140 C11 C 0.198052050 0.727572710 0.906477110 C12 C 0.240920770 0.665074140 0.927240960 C13 C 0.631504990 0.772225580 0.812967580 C14 C 0.358686250 0.715411530 0.927753720 C15 C 0.605771120 0.805946020 0.843198260 C16 C 0.274558430 0.893027090 0.921456770 C17 C 0.020869690 0.897022280 0.932751120 C18 C 0.370545930 0.705409980 0.842172020 C19 C 0.346127940 0.738937450 0.871898440 C20 C 0.513952280 0.721984890 0.812454670 C21 C 0.681224370 0.702050660 0.751157980 C22 C 0.809996640 0.757090760 0.751719740 C23 C -0.036122160 1.220802760 0.970884930 C24 C -0.164901870 1.165751800 0.970327540 C25 C 0.210918850 0.371983110 0.998528500 C26 C 0.339683030 0.427032400 0.999091930 N1 N 0.395440490 0.522543320 0.981059260 N2 N 0.167726820 0.425207210 0.980067350 N3 N 0.772335570 0.787074640 0.782816370 N4 N 0.544616070 0.689754600 0.781822730 N5 N 0.094223210 1.158693420 0.958466770 N6 N -0.133483260 1.061357100 0.957473420 O1 O 0.935022180 0.772780920 0.726652860 O2 O 0.698976910 0.671869210 0.725623890 O3 O -0.048735530 1.311945650 0.981466480 O4 O -0.284811910 1.211024750 0.980448450 O5 O 0.152108590 0.288136790 1.013249190 O6 O 0.388140320 0.389055640 1.014284810 H1 H 0.507009530 0.859639700 0.907823590 H2 H 0.502391020 0.707770710 0.945973350 H3 H 0.085164260 0.529432460 0.944157310 H4 H 0.346377070 1.037211060 0.934284200 H5 H 0.106642560 0.688506280 0.906079670 H6 H 0.697542030 0.844759640 0.843321650 H7 H -0.070843090 0.858863780 0.932465990 H8 H 0.280318270 0.666441410 0.841501340 H9 H 0.178083430 1.196042630 0.958995660 H10 H -0.219402240 1.026128030 0.957265920 H11 H 0.460841440 0.653356540 0.781058420 H12 H 0.858332340 0.823249900 0.782792540 H13 H 0.480231670 0.557888530 0.981666150 H14 H 0.082756020 0.387973710 0.979931320 #END data_TH5_01194 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.2311 _cell_length_b 24.2191 _cell_length_c 17.9983 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.770475690 0.322323910 0.900134740 C2 C 0.625027850 0.299608950 0.684465130 C3 C 0.963047930 0.367880430 0.905465680 C4 C 1.028204610 0.413949450 0.889415020 C5 C 0.675343780 0.355654640 0.789368970 C6 C 0.982156070 0.460302160 0.854824460 C7 C 0.671072160 0.253255980 0.719055900 C8 C 0.870903830 0.460633650 0.836246410 C9 C 0.677995850 0.348224660 0.945399670 C10 C 0.719514190 0.258293560 0.789280980 C11 C 0.685252100 0.408109250 0.836116720 C12 C 0.807188780 0.414989860 0.852284200 C13 C 0.553340900 0.358894990 1.047771450 C14 C 0.853320100 0.368553800 0.886938640 C15 C 0.639225570 0.330336240 1.013449370 C16 C 0.721473770 0.309218260 0.824021630 C17 C 0.627373050 0.351049790 0.720062250 C18 C 0.547072220 0.423085420 0.944230110 C19 C 0.631860790 0.394660060 0.910745590 C20 C 0.507286860 0.405245220 1.013179140 C21 C 0.376650530 0.418416920 1.117085110 C22 C 0.427098160 0.367641030 1.154978250 C23 C 0.621340510 0.193312910 0.612548640 C24 C 0.570908990 0.244092480 0.574652220 C25 C 1.160275620 0.509257750 0.855737930 C26 C 1.210721820 0.458478310 0.893625190 N1 N 1.139217890 0.415415490 0.906897670 N2 N 1.050016780 0.505206670 0.839889950 N3 N 0.511210580 0.342610460 1.116335480 N4 N 0.421994230 0.432396620 1.049323440 N5 N 0.666901150 0.202903460 0.681613170 N6 N 0.577698600 0.292694170 0.614609100 O1 O 0.395073860 0.351014250 1.214348100 O2 O 0.302611410 0.444097590 1.144891940 O3 O 0.620894030 0.148320950 0.583679040 O4 O 0.528458780 0.241407920 0.514206340 O5 O 1.213723640 0.549705640 0.840995050 O6 O 1.306200920 0.456617720 0.910440720 H1 H 0.806279670 0.286280470 0.927030460 H2 H 0.999498710 0.332208000 0.932256110 H3 H 0.836063930 0.496724060 0.809479860 H4 H 0.754929060 0.222153470 0.815573550 H5 H 0.649445100 0.444150100 0.809216560 H6 H 0.674302800 0.294504970 1.040699070 H7 H 0.591493000 0.386673620 0.692802870 H8 H 0.510846660 0.459014020 0.917922590 H9 H 0.699813780 0.169059220 0.705899590 H10 H 0.544118530 0.325797460 0.588935090 H11 H 0.387914460 0.465939770 1.025023750 H12 H 0.543636370 0.309207360 1.141991780 H13 H 1.173634140 0.382240110 0.931882910 H14 H 1.017925400 0.538979580 0.814925290 #END data_TH5_01195 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 12.2841 _cell_length_b 20.7571 _cell_length_c 12.4202 _cell_angle_alpha 90.0 _cell_angle_beta 108.3638 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.128459420 1.042552970 0.096552950 C2 C 0.175059450 1.224872630 -0.048288710 C3 C 0.292753470 0.958250930 0.130982140 C4 C 0.408227560 0.943124570 0.185404540 C5 C 0.210949900 1.150511620 0.107562820 C6 C 0.480754290 0.988287060 0.257065540 C7 C 0.102530020 1.179711890 -0.119948920 C8 C 0.437883740 1.048623660 0.274376240 C9 C 0.088290970 1.061984850 0.196602380 C10 C 0.084292490 1.119590310 -0.077265950 C11 C 0.262685350 1.126136660 0.229176170 C12 C 0.323806760 1.063157800 0.220326570 C13 C -0.032870560 1.062484430 0.315609070 C14 C 0.251148390 1.017913160 0.148537850 C15 C -0.008042090 1.039647640 0.219767700 C16 C 0.138291610 1.105268530 0.035772670 C17 C 0.229428540 1.209961760 0.066133110 C18 C 0.137077250 1.130024060 0.363157020 C19 C 0.160946180 1.107230870 0.268391180 C20 C 0.039650840 1.107650090 0.387265930 C21 C -0.081836320 1.110273200 0.513294400 C22 C -0.161282630 1.060797890 0.434795120 C23 C 0.062119930 1.254254000 -0.283946460 C24 C 0.141582520 1.303724320 -0.205446960 C25 C 0.646070730 0.913317360 0.298393650 C26 C 0.566622470 0.863845540 0.219884540 N1 N 0.454522630 0.883707800 0.170632230 N2 N 0.595017670 0.971193750 0.309447690 N3 N -0.128831020 1.041555430 0.342843270 N4 N 0.011651670 1.129050040 0.481650910 N5 N 0.050229620 1.196590640 -0.233176150 N6 N 0.190720610 1.284075160 -0.094358730 O1 O -0.245972960 1.040384000 0.452721280 O2 O -0.100328070 1.131068820 0.596629460 O3 O 0.013751180 1.265318950 -0.382947360 O4 O 0.159427480 1.356001120 -0.239050670 O5 O 0.746006310 0.902086520 0.346725410 O6 O 0.600369540 0.811400330 0.202798250 H1 H 0.072062930 1.007437230 0.040829750 H2 H 0.237331940 0.922945220 0.075681250 H3 H 0.494751140 1.083239870 0.330017140 H4 H 0.027984570 1.084972730 -0.133457750 H5 H 0.319079530 1.161255920 0.284892620 H6 H -0.064739780 1.004686550 0.164844940 H7 H 0.285405360 1.245265340 0.120889430 H8 H 0.192657940 1.164990130 0.419173770 H9 H -0.002387690 1.164471820 -0.285954150 H10 H 0.242862800 1.317178450 -0.043641030 H11 H 0.063221210 1.161666380 0.534188370 H12 H -0.182009290 1.008946480 0.291881000 H13 H 0.403193850 0.850602250 0.119113960 H14 H 0.648434380 1.003311260 0.361437330 #END data_TH5_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 21.616 _cell_length_b 13.3036 _cell_length_c 29.4206 _cell_angle_alpha 90.0 _cell_angle_beta 140.6707 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.341349350 1.212991520 0.799499900 C2 C 0.517949970 0.963049280 0.943194290 C3 C 0.362787940 1.275330220 0.728424610 C4 C 0.357841280 1.252803470 0.679144670 C5 C 0.381421730 1.034005760 0.825433580 C6 C 0.329906070 1.156464780 0.649009080 C7 C 0.545883690 1.059386260 0.973330460 C8 C 0.306891300 1.082551470 0.668123560 C9 C 0.239113580 1.183848440 0.757507210 C10 C 0.491038000 1.143430070 0.929049640 C11 C 0.289649990 1.034695180 0.743728340 C12 C 0.311968580 1.105421700 0.716803950 C13 C 0.084699130 1.203823800 0.707607490 C14 C 0.339952380 1.201935140 0.746992900 C15 C 0.176529660 1.241927140 0.747837220 C16 C 0.409407080 1.130517230 0.855623900 C17 C 0.435139020 0.950650600 0.868744690 C18 C 0.120633510 1.049147290 0.687541500 C19 C 0.211128680 1.087334010 0.727319140 C20 C 0.056765990 1.107482920 0.677476020 C21 C -0.103710270 1.123568460 0.624624070 C22 C -0.073109290 1.229104370 0.657633990 C23 C 0.687910000 0.990751900 1.096128310 C24 C 0.657314530 0.885217920 1.063114390 C25 C 0.347066750 1.204381310 0.577678670 C26 C 0.377676270 1.309914320 0.610695490 N1 N 0.380100130 1.323993170 0.658596670 N2 N 0.325987650 1.137371900 0.600220740 N3 N 0.018854300 1.259223920 0.696228250 N4 N -0.035254750 1.072595420 0.637861420 N5 N 0.628763150 1.068203780 1.047645120 N6 N 0.574647080 0.881585500 0.989268060 O1 O -0.126074610 1.281604560 0.650156970 O2 O -0.182175800 1.088153180 0.589635780 O3 O 0.758741810 1.004473540 1.159992170 O4 O 0.702663000 0.811017750 1.099472440 O5 O 0.341979030 1.182095170 0.535080960 O6 O 0.398100180 1.375548670 0.595610940 H1 H 0.363071960 1.287900670 0.822934100 H2 H 0.384492150 1.350142000 0.751438820 H3 H 0.285350990 1.008209350 0.644484050 H4 H 0.513292710 1.217678800 0.952920670 H5 H 0.267933030 0.959782790 0.720299450 H6 H 0.197442260 1.316597990 0.770932740 H7 H 0.414141790 0.875746920 0.845958790 H8 H 0.098300240 0.974660510 0.663987830 H9 H 0.649835740 1.137301690 1.070186810 H10 H 0.555379330 0.811547740 0.968283770 H11 H -0.056451650 1.003159320 0.615768870 H12 H 0.038005480 1.328924860 0.717661220 H13 H 0.400406170 1.393895530 0.679917250 H14 H 0.305937030 1.068139860 0.578010800 #END data_TH5_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,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 40.4333 _cell_length_b 13.5117 _cell_length_c 23.2961 _cell_angle_alpha 90.0 _cell_angle_beta 147.7815 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.288401720 0.478565950 0.315239710 C2 C 0.385547940 0.263772990 0.560606980 C3 C 0.217437580 0.604451070 0.264323140 C4 C 0.212630430 0.680192790 0.298108590 C5 C 0.371807510 0.427897280 0.502505200 C6 C 0.265456440 0.712010570 0.405523710 C7 C 0.332723810 0.231953740 0.453193500 C8 C 0.323144250 0.668117950 0.479266200 C9 C 0.339033230 0.518661480 0.349966870 C10 C 0.299329480 0.298769910 0.370082200 C11 C 0.386167990 0.537450380 0.514035300 C12 C 0.327473540 0.593407250 0.445243120 C13 C 0.387277190 0.564094780 0.331507460 C14 C 0.274552270 0.561533330 0.337633300 C15 C 0.336534010 0.525276680 0.287101030 C16 C 0.318887010 0.396021340 0.394897290 C17 C 0.405036200 0.362442440 0.585026720 C18 C 0.442243090 0.588935010 0.502044200 C19 C 0.391955920 0.550533610 0.457577500 C20 C 0.440104880 0.595906220 0.438924190 C21 C 0.492302450 0.644236690 0.424920520 C22 C 0.434432830 0.609385290 0.307251230 C23 C 0.344422920 0.061282170 0.508058300 C24 C 0.402287190 0.096141490 0.625726630 C25 C 0.204097530 0.835790730 0.369816870 C26 C 0.146227800 0.800929970 0.252149660 N1 N 0.156193710 0.725928310 0.227522770 N2 N 0.258524310 0.787562830 0.435600540 N3 N 0.387164400 0.572402610 0.271687460 N4 N 0.489500570 0.634022590 0.479771230 N5 N 0.315021560 0.133146890 0.432618790 N6 N 0.417351970 0.194782680 0.640693430 O1 O 0.430840690 0.614193740 0.250337890 O2 O 0.536917250 0.678096160 0.466032450 O3 O 0.326195060 -0.023087130 0.483814240 O4 O 0.432263190 0.040817830 0.699514250 O5 O 0.201824080 0.900776750 0.401979680 O6 O 0.095739750 0.836865190 0.186282020 H1 H 0.247326420 0.453822850 0.231717630 H2 H 0.176259820 0.580368960 0.180989350 H3 H 0.363751360 0.693293520 0.562234760 H4 H 0.258499930 0.273382980 0.287199930 H5 H 0.427244180 0.562185960 0.597560040 H6 H 0.295861430 0.500860120 0.203863180 H7 H 0.445993260 0.386316730 0.668445520 H8 H 0.483359760 0.613768100 0.585111720 H9 H 0.276968190 0.109082200 0.355436990 H10 H 0.455588190 0.216676470 0.718645150 H11 H 0.527967580 0.657300210 0.557215940 H12 H 0.349337020 0.549724480 0.193997660 H13 H 0.117633970 0.703727660 0.149696190 H14 H 0.296259950 0.811324240 0.512906260 #END data_TH5_01198 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 54.9268 _cell_length_b 7.2969 _cell_length_c 20.2437 _cell_angle_alpha 90.0 _cell_angle_beta 136.6141 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.367062190 1.218702260 0.423141590 C2 C 0.468148630 1.436030210 0.562504200 C3 C 0.362713080 1.075536440 0.532046090 C4 C 0.366060630 1.100406960 0.606998210 C5 C 0.413412090 1.452943030 0.515188640 C6 C 0.376087620 1.271533920 0.652087720 C7 C 0.458121490 1.264907850 0.517412430 C8 C 0.382778610 1.417967220 0.622274340 C9 C 0.341218700 1.371714460 0.353747490 C10 C 0.425498340 1.187701010 0.470965750 C11 C 0.385619700 1.535410190 0.506589630 C12 C 0.379413510 1.392227750 0.548245920 C13 C 0.289811430 1.509186080 0.202539020 C14 C 0.369367670 1.220792450 0.503073610 C15 C 0.310718620 1.354293160 0.256237630 C16 C 0.403367110 1.281509320 0.470017320 C17 C 0.445563310 1.530134450 0.561196730 C18 C 0.330784440 1.696726710 0.346459150 C19 C 0.351264360 1.543152880 0.398917370 C20 C 0.299839440 1.680315230 0.247626270 C21 C 0.247317920 1.830020850 0.093878720 C22 C 0.236333360 1.642557360 0.044486930 C23 C 0.514070390 1.239484010 0.564055770 C24 C 0.525056370 1.426936790 0.613460390 C25 C 0.373158440 1.155436500 0.761340620 C26 C 0.362176990 0.967969450 0.711951800 N1 N 0.359670680 0.958588770 0.638990100 N2 N 0.379094930 1.290083240 0.726336050 N3 N 0.258825230 1.499204410 0.104084160 N4 N 0.278251820 1.830708700 0.191424520 N5 N 0.481413200 1.176157340 0.520496630 N6 N 0.500835770 1.507651150 0.607837990 O1 O 0.209873540 1.622914960 -0.040462610 O2 O 0.230006220 1.966548790 0.050081430 O3 O 0.532791700 1.154283410 0.563613640 O4 O 0.552932180 1.497897850 0.654188700 O5 O 0.376335640 1.182204480 0.826156160 O6 O 0.356208680 0.838546430 0.735626250 H1 H 0.359265970 1.085639790 0.388080710 H2 H 0.354934760 0.942512950 0.497618130 H3 H 0.390525990 1.549881060 0.657658370 H4 H 0.417988970 1.055152850 0.436280690 H5 H 0.393418240 1.668472570 0.541651990 H6 H 0.302719130 1.222452440 0.220638800 H7 H 0.453577090 1.662529170 0.596317400 H8 H 0.338310900 1.829832070 0.380665320 H9 H 0.474533750 1.052476590 0.488243790 H10 H 0.508439150 1.631111380 0.640716090 H11 H 0.285151610 1.955195640 0.222981740 H12 H 0.251244340 1.376538930 0.070521370 H13 H 0.352413160 0.834206130 0.607128010 H14 H 0.386314950 1.412857580 0.759588240 #END data_TH5_01199 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 16.1645 _cell_length_b 16.1645 _cell_length_c 16.1645 _cell_angle_alpha 93.4186 _cell_angle_beta 93.4186 _cell_angle_gamma 93.4186 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.416845830 0.754848040 0.056810030 C2 C 0.153131220 0.705160190 0.009250890 C3 C 0.471453910 0.908948440 0.088115810 C4 C 0.470424360 0.981901430 0.139316150 C5 C 0.274964360 0.738323170 0.100763900 C6 C 0.420967220 0.983912340 0.207668350 C7 C 0.202587500 0.703146190 -0.059100860 C8 C 0.372486120 0.912973360 0.224890080 C9 C 0.439637660 0.691579380 0.119620730 C10 C 0.288797210 0.718861430 -0.047201440 C11 C 0.325313730 0.758569130 0.183310000 C12 C 0.373866970 0.841232230 0.174034880 C13 C 0.514379800 0.582025170 0.177411920 C14 C 0.423414810 0.839217210 0.105560130 C15 C 0.501424320 0.636262590 0.114092070 C16 C 0.324510010 0.736307570 0.032288540 C17 C 0.189830690 0.722889780 0.089576750 C18 C 0.402454260 0.640279080 0.250862240 C19 C 0.390089260 0.693591410 0.188095330 C20 C 0.464919440 0.584031530 0.245761210 C21 C 0.539652350 0.471207870 0.308533760 C22 C 0.593832070 0.469007940 0.233658550 C23 C 0.079320270 0.668849730 -0.156628510 C24 C 0.025141180 0.671063560 -0.081751560 C25 C 0.467089870 1.131089840 0.245647530 C26 C 0.521263150 1.128888790 0.170766360 N1 N 0.517648570 1.053910570 0.124509890 N2 N 0.421842510 1.057806910 0.256916480 N3 N 0.575791500 0.525073170 0.174900200 N4 N 0.479977070 0.528957750 0.307301530 N5 N 0.163448020 0.685248670 -0.137884700 N6 N 0.067645430 0.689142780 -0.005477810 O1 O 0.648232040 0.421462020 0.227040610 O2 O 0.548924470 0.425505160 0.364301770 O3 O 0.050017120 0.653795610 -0.226741700 O4 O -0.049300820 0.657864040 -0.089483460 O5 O 0.464524180 1.192745700 0.291161960 O6 O 0.563824730 1.188713420 0.153889480 H1 H 0.455300820 0.753282810 0.003660220 H2 H 0.509957570 0.908047710 0.035360660 H3 H 0.334416610 0.915187990 0.277956150 H4 H 0.326520100 0.717152410 -0.100535050 H5 H 0.286853370 0.760132250 0.236455770 H6 H 0.540056380 0.634205070 0.061447910 H7 H 0.150984560 0.724292300 0.142067630 H8 H 0.364509790 0.641327140 0.304037200 H9 H 0.198356190 0.683571130 -0.187848720 H10 H 0.031125230 0.690380550 0.043276660 H11 H 0.444758540 0.529683090 0.357043600 H12 H 0.611999990 0.522893930 0.125922410 H13 H 0.553665220 1.053407970 0.075366630 H14 H 0.386437980 1.060206800 0.306497560 #END data_TH5_01200 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 20.1109 _cell_length_b 16.7183 _cell_length_c 10.2181 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.957870560 0.822760370 0.193166930 C2 C 0.929165780 0.944426200 -0.173852250 C3 C 0.880492570 0.701945220 0.244300060 C4 C 0.857764370 0.625972080 0.207517920 C5 C 0.969728710 0.834689210 -0.044211100 C6 C 0.882726100 0.589317650 0.094333410 C7 C 0.904206180 0.981082260 -0.060669000 C8 C 0.930440440 0.628598960 0.017810760 C9 C 1.033084770 0.809902630 0.197988790 C10 C 0.912152880 0.944112800 0.061404810 C11 C 1.004067580 0.754924330 -0.016306640 C12 C 0.952597220 0.703572080 0.054821530 C13 C 1.143501200 0.814499510 0.288184890 C14 C 0.927591360 0.740292070 0.168212090 C15 C 1.075342160 0.830509330 0.299304240 C16 C 0.944722620 0.871410430 0.069176540 C17 C 0.962100610 0.870761640 -0.165085090 C18 C 1.125293200 0.757171170 0.072814540 C19 C 1.058092430 0.773184590 0.084597730 C20 C 1.168464010 0.777850380 0.174997540 C21 C 1.283444180 0.780864930 0.262677260 C22 C 1.256098810 0.821015100 0.386667180 C23 C 0.861239320 1.095921840 -0.189000330 C24 C 0.888576560 1.055762500 -0.312991480 C25 C 0.811903290 0.469773930 0.129530550 C26 C 0.784554810 0.509930330 0.253514200 N1 N 0.810351010 0.584719950 0.280692700 N2 N 0.858704090 0.513715630 0.061438020 N3 N 1.188244580 0.834039380 0.387387900 N4 N 1.236601550 0.763047230 0.168124570 N5 N 0.871783350 1.054346370 -0.073969760 N6 N 0.920138520 0.983342290 -0.293219200 O1 O 1.291694500 0.839709940 0.476748660 O2 O 1.341819410 0.766097530 0.249471640 O3 O 0.832609330 1.159351740 -0.192568410 O4 O 0.882714830 1.085729500 -0.419861690 O5 O 0.793546260 0.404416880 0.094626560 O6 O 0.743407700 0.478032600 0.321898320 H1 H 0.938461350 0.851263800 0.281174510 H2 H 0.860849650 0.729792480 0.332100480 H3 H 0.949440580 0.599698650 -0.069625850 H4 H 0.892642500 0.972992860 0.148423100 H5 H 1.023475440 0.726426090 -0.104319890 H6 H 1.056526420 0.858901150 0.387339460 H7 H 0.981237960 0.842893060 -0.253299050 H8 H 1.145125370 0.728823130 -0.014390270 H9 H 0.853493530 1.081544690 0.006906270 H10 H 0.937892890 0.957595630 -0.375811180 H11 H 1.255359460 0.736608780 0.086989450 H12 H 1.170950440 0.860541120 0.469718580 H13 H 0.791854930 0.610436910 0.362677010 H14 H 0.876264430 0.486489150 -0.020037040 #END data_TH5_01201 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.0965 _cell_length_b 16.1871 _cell_length_c 23.9834 _cell_angle_alpha 90.0 _cell_angle_beta 147.7733 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.230571530 1.051580670 0.056871810 C2 C 0.472479260 1.136308810 0.290960990 C3 C 0.141102030 1.017130910 -0.127340890 C4 C 0.130342750 0.969384000 -0.187304760 C5 C 0.371916300 1.029615610 0.186899360 C6 C 0.188154370 0.910214970 -0.138851880 C7 C 0.414669450 1.195477440 0.242511850 C8 C 0.256786710 0.898732820 -0.030384430 C9 C 0.242311410 0.985105730 0.114284670 C10 C 0.334998950 1.171323020 0.165765280 C11 C 0.337565360 0.942076250 0.146545490 C12 C 0.266932850 0.946124060 0.028208610 C13 C 0.220511750 0.914405390 0.177294960 C14 C 0.209015920 1.005398870 -0.020332160 C15 C 0.202593650 0.979642350 0.121291450 C16 C 0.314001380 1.088891320 0.138360660 C17 C 0.450682260 1.052921020 0.262718270 C18 C 0.318282090 0.861248370 0.218256990 C19 C 0.300229740 0.925831080 0.162828730 C20 C 0.278327050 0.855239540 0.225754080 C21 C 0.258555850 0.779589870 0.292960320 C22 C 0.195223760 0.844405210 0.239878610 C23 C 0.515626810 1.308222050 0.347526220 C24 C 0.578954440 1.243405320 0.400594280 C25 C 0.109777260 0.870339940 -0.308692150 C26 C 0.046450060 0.935162040 -0.361769220 N1 N 0.063008860 0.978729210 -0.295396520 N2 N 0.174998130 0.864111810 -0.201537180 N3 N 0.182248810 0.906009740 0.186780580 N4 N 0.294248110 0.791398400 0.280656550 N5 N 0.439023520 1.277723890 0.273036050 N6 N 0.551010440 1.163105590 0.366895090 O1 O 0.159541800 0.841334680 0.244567150 O2 O 0.275625890 0.722513360 0.341855700 O3 O 0.532075040 1.380608360 0.369745910 O4 O 0.648160120 1.261792160 0.467016930 O5 O 0.102666380 0.828054590 -0.357662350 O6 O -0.013417020 0.946888310 -0.454958550 H1 H 0.185620440 1.097590050 0.019198660 H2 H 0.095986130 1.062766600 -0.165617680 H3 H 0.301177050 0.852765240 0.006353890 H4 H 0.290710550 1.217617950 0.128737230 H5 H 0.382521090 0.896071530 0.184223870 H6 H 0.157737640 1.025118030 0.084068630 H7 H 0.495898210 1.007608760 0.300706630 H8 H 0.362937880 0.815123060 0.256060860 H9 H 0.397943530 1.321156810 0.238741400 H10 H 0.593421580 1.121083120 0.402567830 H11 H 0.335850800 0.748202090 0.316063680 H12 H 0.140358020 0.948270670 0.152210590 H13 H 0.020745550 1.021227400 -0.331490860 H14 H 0.216224670 0.821147450 -0.167655710 #END data_TH5_01202 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.5427 _cell_length_b 14.3858 _cell_length_c 24.3759 _cell_angle_alpha 90.0 _cell_angle_beta 127.5321 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.075795730 0.252303030 0.405792260 C2 C 0.101877540 0.376390700 0.574334880 C3 C 0.163374530 0.349273170 0.350488060 C4 C 0.271748530 0.395112700 0.359619340 C5 C 0.198911770 0.299138820 0.526703600 C6 C 0.397843910 0.396232530 0.424824890 C7 C -0.024218090 0.375268340 0.509130770 C8 C 0.415696000 0.351516610 0.480967650 C9 C 0.133493170 0.154997330 0.432848590 C10 C -0.038463410 0.335755450 0.452445750 C11 C 0.309161890 0.254375820 0.526469770 C12 C 0.308195020 0.306442330 0.471500940 C13 C 0.140725560 -0.012046780 0.431853730 C14 C 0.181872400 0.305318870 0.406177190 C15 C 0.074025050 0.071623870 0.399748190 C16 C 0.072589000 0.298016320 0.461381180 C17 C 0.213864840 0.337999680 0.582925570 C18 C 0.326337810 0.073862620 0.530229200 C19 C 0.259814530 0.156118430 0.498173300 C20 C 0.266816100 -0.010928070 0.497061100 C21 C 0.280179330 -0.183057830 0.499083850 C22 C 0.142050330 -0.184283460 0.427653060 C23 C -0.130147210 0.454827400 0.555180010 C24 C 0.007989990 0.456064670 0.626608230 C25 C 0.496377230 0.488866470 0.379890360 C26 C 0.358241670 0.487645980 0.308461430 N1 N 0.258552880 0.440504720 0.305234280 N2 N 0.502816220 0.442675750 0.431546290 N3 N 0.085282290 -0.097974990 0.400760410 N4 N 0.329536500 -0.095807800 0.527078180 N5 N -0.132854590 0.414240380 0.502961040 N6 N 0.111406690 0.416407240 0.629271300 O1 O 0.087542850 -0.255892610 0.397449930 O2 O 0.340758520 -0.253644710 0.528384630 O3 O -0.228947600 0.487174640 0.545726890 O4 O 0.024279010 0.489452810 0.676661950 O5 O 0.592111270 0.527625160 0.389810780 O6 O 0.338886290 0.525395960 0.258873330 H1 H -0.022254110 0.251432090 0.355091100 H2 H 0.066177670 0.348817040 0.299797030 H3 H 0.513720030 0.352798860 0.531229130 H4 H -0.136521310 0.335245430 0.402189610 H5 H 0.407207190 0.255249560 0.577173180 H6 H -0.023550220 0.069988840 0.349265640 H7 H 0.311029270 0.339220810 0.633621460 H8 H 0.423977650 0.073959810 0.580702550 H9 H -0.224555350 0.413937210 0.456191000 H10 H 0.201825060 0.417731120 0.676672370 H11 H 0.420640940 -0.096107180 0.574158160 H12 H -0.005729320 -0.099890240 0.353667300 H13 H 0.168085370 0.440303340 0.257840770 H14 H 0.594468010 0.444083130 0.478324430 #END data_TH5_01203 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.0934 _cell_length_b 36.1105 _cell_length_c 13.3166 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.053629040 0.356260750 0.574245690 C2 C 0.212547870 0.464567990 0.601399360 C3 C -0.177692680 0.350701470 0.603224090 C4 C -0.293918530 0.361353220 0.573839250 C5 C 0.098278910 0.418500320 0.512170010 C6 C -0.309488790 0.386073990 0.493717300 C7 C 0.228122280 0.439847280 0.681519480 C8 C -0.208849640 0.400169700 0.442898620 C9 C 0.106042650 0.341778270 0.475614710 C10 C 0.178303860 0.404233690 0.676668540 C11 C 0.024814150 0.402012220 0.425963080 C12 C -0.094459760 0.389512560 0.472393960 C13 C 0.206883850 0.299137380 0.365149740 C14 C -0.078861500 0.364746520 0.552659430 C15 C 0.163819260 0.308276530 0.460915850 C16 C 0.113878780 0.393735160 0.592435870 C17 C 0.147140460 0.453701900 0.516339970 C18 C 0.132675700 0.357744650 0.300591600 C19 C 0.090448560 0.366544230 0.395348180 C20 C 0.191321680 0.323858940 0.285029190 C21 C 0.294524030 0.281061490 0.167413810 C22 C 0.311575570 0.253980660 0.255183260 C23 C 0.346660920 0.486173360 0.777236180 C24 C 0.329590140 0.513255530 0.689470470 C25 C -0.531892410 0.383741850 0.511818970 C26 C -0.514835210 0.356663490 0.599594720 N1 N -0.396566470 0.348026750 0.622254510 N2 N -0.426728810 0.395914690 0.467048830 N3 N 0.265739290 0.265741320 0.346252460 N4 N 0.235596950 0.313631420 0.191047790 N5 N 0.293834610 0.451828710 0.764644810 N6 N 0.263674140 0.499714880 0.609437940 O1 O 0.361604440 0.224541530 0.244757610 O2 O 0.330327880 0.274180780 0.083863400 O3 O 0.402423830 0.494506170 0.851734270 O4 O 0.371117940 0.544152670 0.690853650 O5 O -0.630523280 0.393579880 0.484326190 O6 O -0.599254630 0.343944460 0.645237870 H1 H 0.065738990 0.337039010 0.636546780 H2 H -0.166629580 0.331548340 0.665342650 H3 H -0.221893460 0.419291020 0.380975060 H4 H 0.190883070 0.385309860 0.739102830 H5 H 0.012710100 0.421235920 0.363665630 H6 H 0.176330450 0.288942910 0.522429810 H7 H 0.135615360 0.473050400 0.454726890 H8 H 0.121094660 0.376685780 0.238061730 H9 H 0.305842110 0.434281350 0.823090430 H10 H 0.253179350 0.517871720 0.552171060 H11 H 0.225022380 0.331200070 0.132457060 H12 H 0.277653750 0.247607520 0.403380250 H13 H -0.386747460 0.330156890 0.680263770 H14 H -0.439399440 0.413744670 0.409333660 #END data_TH5_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 _cell_length_a 17.3661 _cell_length_b 17.1197 _cell_length_c 16.7002 _cell_angle_alpha 90.0 _cell_angle_beta 136.2083 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.114733210 0.418063660 0.527037630 C2 C 0.258267120 0.639616790 0.569926320 C3 C -0.027684580 0.416622670 0.537535740 C4 C -0.129220690 0.443556760 0.491956880 C5 C 0.108705650 0.546243100 0.458039890 C6 C -0.194798780 0.495082760 0.397688670 C7 C 0.323846830 0.588090700 0.664192850 C8 C -0.158907790 0.519730330 0.348903220 C9 C 0.079177540 0.383931830 0.419730380 C10 C 0.281287260 0.515194880 0.655004680 C11 C -0.006632050 0.513424340 0.352574480 C12 C -0.058583300 0.492864610 0.394427030 C13 C 0.065950140 0.288313020 0.304691310 C14 C 0.007112230 0.441244230 0.488864160 C15 C 0.105410750 0.310761380 0.409837530 C16 C 0.174402710 0.494624510 0.552477590 C17 C 0.150057300 0.618302760 0.466367970 C18 C -0.025802180 0.413868290 0.221207740 C19 C 0.013484160 0.435551830 0.325292450 C20 C 0.000378820 0.339840350 0.210425470 C21 C -0.016335180 0.243688270 0.087431730 C22 C 0.055498750 0.187243360 0.190697230 C23 C 0.481090920 0.681920360 0.783927210 C24 C 0.409246320 0.738368960 0.680664050 C25 C -0.338380900 0.499896360 0.396487180 C26 C -0.266538210 0.443456470 0.499760360 N1 N -0.168159140 0.420578620 0.537760810 N2 N -0.295192210 0.520392480 0.355152030 N3 N 0.089942620 0.215258390 0.290090110 N4 N -0.037075410 0.315075950 0.107484380 N5 N 0.431011330 0.611710900 0.765524070 N6 N 0.303978530 0.711520960 0.582914170 O1 O 0.079816000 0.123013490 0.184784970 O2 O -0.051879570 0.226477970 -0.004517440 O3 O 0.574659170 0.698160930 0.874519880 O4 O 0.442953540 0.801642070 0.685229860 O5 O -0.426287930 0.524397030 0.354849420 O6 O -0.294584930 0.420941230 0.544170920 H1 H 0.165727410 0.377999270 0.600338830 H2 H 0.022450850 0.376744570 0.610521530 H3 H -0.210298980 0.559628590 0.275945860 H4 H 0.332740790 0.475739390 0.728494070 H5 H -0.057619250 0.553492640 0.279277980 H6 H 0.156109630 0.270433120 0.482280520 H7 H 0.099982040 0.658618960 0.393908520 H8 H -0.076620790 0.453316340 0.147707070 H9 H 0.479359850 0.575118700 0.834335360 H10 H 0.257608120 0.749348420 0.515581210 H11 H -0.084518550 0.351649920 0.038647960 H12 H 0.137213630 0.177417000 0.357403450 H13 H -0.121698430 0.383394500 0.605867080 H14 H -0.343450580 0.557618210 0.287101780 #END data_TH5_01205 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.098 _cell_length_b 15.6426 _cell_length_c 14.0028 _cell_angle_alpha 90.0 _cell_angle_beta 119.4353 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.426135920 1.260115730 0.264061370 C2 C 0.277490350 1.144910420 0.130216550 C3 C 0.431561960 1.425871200 0.282396490 C4 C 0.422646650 1.499297870 0.327814220 C5 C 0.352028630 1.211066220 0.276612280 C6 C 0.401289900 1.492049230 0.396676970 C7 C 0.298847250 1.152155840 0.061354840 C8 C 0.388824690 1.411366800 0.420191190 C9 C 0.458645710 1.206299960 0.366218890 C10 C 0.347131140 1.189146020 0.100671740 C11 C 0.386610080 1.246699750 0.391505940 C12 C 0.397748520 1.339228690 0.375015950 C13 C 0.529645190 1.119597410 0.490855280 C14 C 0.419144850 1.346490330 0.306030500 C15 C 0.504524470 1.166942690 0.393574300 C16 C 0.373423720 1.218326740 0.207625520 C17 C 0.304394380 1.174645460 0.238470910 C18 C 0.461787050 1.152429290 0.531365230 C19 C 0.437249610 1.199035230 0.435204700 C20 C 0.508287110 1.112343390 0.559714490 C21 C 0.580474010 1.022642580 0.691413990 C22 C 0.603869940 1.030586510 0.615979660 C23 C 0.223018660 1.084285140 -0.092763320 C24 C 0.199620610 1.076355080 -0.017330130 C25 C 0.403885740 1.649222800 0.422327290 C26 C 0.427277480 1.657163790 0.346883660 N1 N 0.434448750 1.580823720 0.306643070 N2 N 0.393077010 1.566782790 0.440037960 N3 N 0.575962370 1.078672110 0.522279910 N4 N 0.534587460 1.064617340 0.655668400 N5 N 0.270734900 1.121724320 -0.045727960 N6 N 0.229365640 1.107682040 0.087669000 O1 O 0.643843020 0.996995870 0.637579720 O2 O 0.600960120 0.982446710 0.775868070 O3 O 0.201036690 1.059411380 -0.186461910 O4 O 0.158142570 1.044884370 -0.048187000 O5 O 0.395620800 1.710958680 0.462964010 O6 O 0.438496240 1.725516290 0.324656410 H1 H 0.442741650 1.265750090 0.210514210 H2 H 0.448112060 1.432185550 0.229192270 H3 H 0.372307560 1.406459870 0.473596510 H4 H 0.363319540 1.194452660 0.046689620 H5 H 0.370001180 1.241061840 0.445046820 H6 H 0.521384920 1.172158960 0.340843130 H7 H 0.287519050 1.168728200 0.291104740 H8 H 0.445579980 1.146413780 0.585242340 H9 H 0.285665180 1.126515180 -0.096422220 H10 H 0.213449450 1.102014940 0.136428090 H11 H 0.519636120 1.058807690 0.706222540 H12 H 0.591854500 1.083330550 0.473375840 H13 H 0.449887240 1.587072130 0.257045730 H14 H 0.377676320 1.562562640 0.489906870 #END data_TH5_01206 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 22.3734 _cell_length_b 10.9976 _cell_length_c 18.9128 _cell_angle_alpha 90.0 _cell_angle_beta 63.0015 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.069516790 0.425258440 0.367629290 C2 C 0.202020680 0.458221260 0.475198620 C3 C 0.102172820 0.541044850 0.235110850 C4 C 0.149228450 0.558552970 0.155752970 C5 C 0.171914870 0.376093230 0.377839560 C6 C 0.208641200 0.490385370 0.122973930 C7 C 0.142607550 0.526385320 0.507979660 C8 C 0.221061340 0.404641340 0.169519050 C9 C 0.056977800 0.288355390 0.369840290 C10 C 0.097662090 0.519126570 0.475309860 C11 C 0.179473150 0.299099730 0.306965430 C12 C 0.174351690 0.387942860 0.247790440 C13 C -0.007471630 0.103844230 0.397373070 C14 C 0.114830920 0.456231960 0.280628240 C15 C -0.004683330 0.230970250 0.399879760 C16 C 0.112395070 0.444382650 0.410678510 C17 C 0.216552580 0.382722050 0.409713200 C18 C 0.114202020 0.094562990 0.334296480 C19 C 0.116497790 0.220063500 0.337004690 C20 C 0.051940410 0.035675590 0.364599380 C21 C -0.011710840 -0.157701010 0.391436790 C22 C -0.076794220 -0.083025390 0.427341570 C23 C 0.170852350 0.614211260 0.609881300 C24 C 0.235941020 0.539547780 0.573965940 C25 C 0.246887170 0.592691680 -0.007272070 C26 C 0.181805140 0.667373550 0.028638090 N1 N 0.138951760 0.642848410 0.107285350 N2 N 0.254042880 0.510800570 0.043787920 N3 N -0.068288670 0.041484040 0.426821490 N4 N 0.046801530 -0.090568980 0.363336600 N5 N 0.130188620 0.600283630 0.573101270 N6 N 0.245276840 0.468232750 0.509604570 O1 O -0.131358850 -0.130425660 0.454028610 O2 O -0.012053750 -0.267312210 0.388198500 O3 O 0.156568430 0.680222650 0.666278810 O4 O 0.275888110 0.543366310 0.600435020 O5 O 0.288628410 0.605193230 -0.075359020 O6 O 0.169327250 0.742104240 -0.009528420 H1 H 0.023319050 0.478263370 0.393119320 H2 H 0.056338180 0.594282200 0.259909920 H3 H 0.267211950 0.352345970 0.143569800 H4 H 0.051809670 0.572274590 0.501132800 H5 H 0.225671970 0.246097740 0.281480130 H6 H -0.050971770 0.282891160 0.425377130 H7 H 0.262682650 0.330329360 0.384787800 H8 H 0.159896630 0.040943960 0.309053980 H9 H 0.087482330 0.650046130 0.597419910 H10 H 0.288381620 0.419554510 0.486574060 H11 H 0.089277430 -0.141018400 0.339848800 H12 H -0.111619680 0.089487980 0.450676600 H13 H 0.096280320 0.692766170 0.130132030 H14 H 0.297175640 0.462257160 0.019289490 #END data_TH5_01207 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 40.3378 _cell_length_b 12.4679 _cell_length_c 19.4189 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.343926230 0.334348040 0.691962870 C2 C 0.436074030 0.407409450 0.590412650 C3 C 0.312585430 0.491968370 0.750994390 C4 C 0.297115770 0.591980120 0.743854140 C5 C 0.376508970 0.405851230 0.596205590 C6 C 0.295515010 0.641441120 0.679111430 C7 C 0.437675090 0.357945470 0.655153590 C8 C 0.309383100 0.590943760 0.621441840 C9 C 0.325417290 0.267032670 0.638574280 C10 C 0.408442550 0.332381090 0.690510740 C11 C 0.340964110 0.425886070 0.572142190 C12 C 0.324606060 0.492243370 0.628948700 C13 C 0.294963340 0.116202790 0.594252070 C14 C 0.326209130 0.442691980 0.693808210 C15 C 0.311119330 0.167525150 0.648976630 C16 C 0.378112860 0.356300210 0.661064320 C17 C 0.405238730 0.431360930 0.560957460 C18 C 0.307919060 0.266490840 0.519422700 C19 C 0.323814590 0.316580850 0.573713550 C20 C 0.293364450 0.165659450 0.529508170 C21 C 0.261895500 0.012510120 0.480794550 C22 C 0.263648060 -0.041669230 0.551718080 C23 C 0.499148750 0.357214900 0.652205540 C24 C 0.497394900 0.411410500 0.581286180 C25 C 0.265460100 0.797653870 0.727671620 C26 C 0.267216050 0.743475000 0.798595780 N1 N 0.282995360 0.645112820 0.799808580 N2 N 0.279894900 0.740926820 0.674393680 N3 N 0.280143250 0.015892160 0.601959010 N4 N 0.277047110 0.111695560 0.476539620 N5 N 0.468878570 0.335588630 0.682497450 N6 N 0.465777110 0.431398220 0.557083050 O1 O 0.251416600 -0.128453430 0.562421560 O2 O 0.248198940 -0.029128040 0.432414670 O3 O 0.525230960 0.335300110 0.679250830 O4 O 0.522015810 0.434659580 0.549250440 O5 O 0.252358410 0.883764730 0.719457450 O6 O 0.255580300 0.784452470 0.849472500 H1 H 0.345171710 0.295887200 0.742304450 H2 H 0.313689760 0.454365670 0.801342290 H3 H 0.308010480 0.629920500 0.571555290 H4 H 0.409956410 0.294101140 0.740601650 H5 H 0.339721280 0.464346220 0.521800120 H6 H 0.312216870 0.128545640 0.698891780 H7 H 0.404273840 0.469654650 0.510812240 H8 H 0.306541650 0.304080660 0.469099790 H9 H 0.470428850 0.299875040 0.729209130 H10 H 0.465014700 0.467131650 0.510293540 H11 H 0.275689190 0.146411990 0.429493270 H12 H 0.281098220 -0.020825670 0.648418020 H13 H 0.283962950 0.610392340 0.846895290 H14 H 0.278546920 0.777636280 0.627973900 #END data_TH5_01208 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.8222 _cell_length_b 24.6428 _cell_length_c 11.0365 _cell_angle_alpha 90.0 _cell_angle_beta 71.7949 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.414328910 0.917388560 0.959107010 C2 C 0.037303990 0.923873150 0.905434340 C3 C 0.425435750 0.934174400 1.188308510 C4 C 0.386594980 0.917939290 1.316383170 C5 C 0.201171680 0.879339850 0.974882860 C6 C 0.304433510 0.872997710 1.355914310 C7 C 0.119465500 0.968813720 0.865899000 C8 C 0.261023850 0.844245390 1.267413190 C9 C 0.472751180 0.865006570 0.890787430 C10 C 0.243254580 0.968874450 0.881113430 C11 C 0.262270160 0.834214630 1.032267080 C12 C 0.299824330 0.860546480 1.141194970 C13 C 0.632047860 0.808069930 0.745423480 C14 C 0.382136430 0.905568620 1.101591890 C15 C 0.592810520 0.859252890 0.798956130 C16 C 0.283480730 0.924362130 0.935279010 C17 C 0.078842720 0.878943790 0.960224590 C18 C 0.428399270 0.769324490 0.878047140 C19 C 0.390439560 0.819983840 0.930386170 C20 C 0.549883770 0.763129030 0.784947260 C21 C 0.710241620 0.702336430 0.636972300 C22 C 0.800246880 0.751567650 0.593672390 C23 C -0.045590460 1.016816360 0.792436010 C24 C -0.135601190 0.967587140 0.835756770 C25 C 0.305152530 0.883655870 1.579174090 C26 C 0.395148940 0.932890290 1.535870940 N1 N 0.427399080 0.945346560 1.407660030 N2 N 0.268239480 0.858289360 1.484238370 N3 N 0.752028440 0.800039220 0.652566320 N4 N 0.592861780 0.712982340 0.729126520 N5 N 0.074144010 1.012619380 0.811886090 N6 N -0.085009300 0.925561650 0.888460780 O1 O 0.905571100 0.747858450 0.513750490 O2 O 0.740591280 0.657610780 0.593140570 O3 O -0.077861990 1.056255770 0.744821070 O4 O -0.242868880 0.966015010 0.824248160 O5 O 0.269549150 0.868442280 1.688627740 O6 O 0.434514190 0.958699150 1.609249620 H1 H 0.478213910 0.952334100 0.928366130 H2 H 0.489061610 0.969019970 1.158694900 H3 H 0.197440950 0.809513740 1.299004540 H4 H 0.306099810 1.003869310 0.850192860 H5 H 0.198378230 0.799270900 1.063003950 H6 H 0.657148280 0.893780190 0.767690960 H7 H 0.014487030 0.844358720 0.990504210 H8 H 0.365527780 0.734273590 0.907972340 H9 H 0.132393390 1.045365970 0.782871570 H10 H -0.145426530 0.893403280 0.916555530 H11 H 0.534587530 0.680151270 0.756708550 H12 H 0.812413950 0.832116280 0.623054290 H13 H 0.486744410 0.977887540 1.380540650 H14 H 0.208934490 0.825919210 1.514211040 #END data_TH5_01209 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 15.7099 _cell_length_b 19.8475 _cell_length_c 22.0505 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.353714240 0.051726180 0.183058220 C2 C 0.538975460 0.091381300 0.043685480 C3 C 0.376242890 0.109408640 0.287839450 C4 C 0.384317260 0.169573690 0.320587150 C5 C 0.418012560 0.122265520 0.104515410 C6 C 0.379748020 0.231679930 0.290487740 C7 C 0.543543460 0.029274520 0.073782750 C8 C 0.367102300 0.233685980 0.227609080 C9 C 0.268954280 0.062368560 0.150387860 C10 C 0.484840010 0.013732640 0.119535220 C11 C 0.345258570 0.166666980 0.127352050 C12 C 0.359201530 0.174065610 0.195637270 C13 C 0.127471120 0.035564140 0.116362810 C14 C 0.363777310 0.111847150 0.225791300 C15 C 0.201096960 0.018023970 0.148572180 C16 C 0.422589910 0.060047200 0.134668220 C17 C 0.475698030 0.138013370 0.059306770 C18 C 0.191956050 0.142296350 0.088336690 C19 C 0.264377460 0.124586040 0.120231950 C20 C 0.122903480 0.097667920 0.086259830 C21 C -0.023149480 0.072948890 0.049785170 C22 C -0.018144620 0.004915810 0.082759900 C23 C 0.668432390 -0.005473380 0.012479410 C24 C 0.663433190 0.062565630 -0.020487650 C25 C 0.400732070 0.294089340 0.386790060 C26 C 0.405744300 0.226054120 0.419762040 N1 N 0.396971150 0.169957470 0.383169600 N2 N 0.388121520 0.290265750 0.324863180 N3 N 0.057278310 -0.007268850 0.113086540 N4 N 0.048431550 0.113034550 0.054770580 N5 N 0.607527200 -0.015587900 0.056770970 N6 N 0.598673850 0.104718590 -0.001535180 O1 O -0.076277070 -0.034855710 0.082025390 O2 O -0.085456870 0.089861220 0.021588350 O3 O 0.721986460 -0.046943110 0.000300970 O4 O 0.712828450 0.077784520 -0.060126490 O5 O 0.407422970 0.346976030 0.413410200 O6 O 0.416619820 0.222257970 0.473851510 H1 H 0.357267980 0.003433340 0.206461270 H2 H 0.379871790 0.061597350 0.311576300 H3 H 0.363661640 0.282028460 0.204745690 H4 H 0.488935290 -0.034486110 0.142554980 H5 H 0.341709810 0.214958230 0.103945940 H6 H 0.203981510 -0.030174900 0.171718680 H7 H 0.472717000 0.185947740 0.035725660 H8 H 0.187769590 0.190247490 0.064876410 H9 H 0.611623870 -0.060642690 0.078100730 H10 H 0.596176460 0.149365230 -0.023670520 H11 H 0.044193550 0.157705130 0.032809270 H12 H 0.059641590 -0.052296250 0.134595770 H13 H 0.400419930 0.125490740 0.405532530 H14 H 0.384961300 0.335497230 0.303756400 #END data_TH5_01210 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 21.1727 _cell_length_b 21.1727 _cell_length_c 21.1727 _cell_angle_alpha 113.3727 _cell_angle_beta 113.3727 _cell_angle_gamma 113.3727 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.191399720 0.216699080 0.857647170 C2 C 0.306264050 0.467994490 0.908011010 C3 C 0.253789850 0.136927140 0.819863050 C4 C 0.329167400 0.142285140 0.847928090 C5 C 0.311578100 0.380994970 0.953021700 C6 C 0.415572370 0.221747020 0.933245870 C7 C 0.219858490 0.388534470 0.822695010 C8 C 0.426690620 0.295934780 0.990586440 C9 C 0.193836610 0.239424070 0.937153560 C10 C 0.179249910 0.304856420 0.802646550 C11 C 0.351310780 0.363761320 1.015546130 C12 C 0.351931770 0.290071700 0.962350840 C13 C 0.135418040 0.220709440 1.011187880 C14 C 0.265370270 0.210465480 0.876879600 C15 C 0.121668130 0.190409540 0.931193020 C16 C 0.225017330 0.301390790 0.867550740 C17 C 0.352154510 0.463863700 0.973372420 C18 C 0.294563180 0.349419760 1.101915790 C19 C 0.280396930 0.319031570 1.022625840 C20 C 0.221820740 0.300174370 1.096505260 C21 C 0.165651540 0.284597230 1.176810580 C22 C 0.071000290 0.197548620 1.083348840 C23 C 0.210327980 0.474497000 0.772313020 C24 C 0.304986880 0.561542140 0.865771580 C25 C 0.485381980 0.155197260 0.907384360 C26 C 0.390729880 0.068152570 0.813918870 N1 N 0.321260080 0.070160650 0.793105290 N2 N 0.488638610 0.224089310 0.958376480 N3 N 0.065024830 0.173869310 1.009021980 N4 N 0.232399170 0.327806920 1.174294400 N5 N 0.176695170 0.395819420 0.759745340 N6 N 0.344070530 0.549745390 0.925016530 O1 O 0.006675810 0.153292340 1.075895490 O2 O 0.180185620 0.312852660 1.247221360 O3 O 0.168659340 0.475300260 0.714263970 O4 O 0.342186070 0.634862860 0.885581370 O5 O 0.551938480 0.162421810 0.933948220 O6 O 0.378429910 0.002860430 0.762609110 H1 H 0.124213040 0.154913140 0.791306370 H2 H 0.187196040 0.075100020 0.753685710 H3 H 0.493871130 0.357132850 1.056496850 H4 H 0.112339490 0.243745980 0.736394140 H5 H 0.418496920 0.425551260 1.081885190 H6 H 0.054513600 0.128808430 0.865488400 H7 H 0.419016320 0.525776840 1.039211130 H8 H 0.361178860 0.410848720 1.168301170 H9 H 0.114262110 0.339015300 0.697839760 H10 H 0.406433790 0.607701470 0.986328210 H11 H 0.294406800 0.385064240 1.236395560 H12 H 0.002241180 0.116364340 0.947901180 H13 H 0.259289390 0.012331640 0.731296390 H14 H 0.551457750 0.281019480 1.019793070 #END data_TH5_01211 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 17.8174 _cell_length_b 21.6091 _cell_length_c 12.9557 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.723489030 0.956535620 0.964807410 C2 C 0.655027600 0.807569150 0.765243380 C3 C 0.848620400 0.943032200 1.065987830 C4 C 0.926398610 0.933740000 1.061991600 C5 C 0.730850430 0.896514080 0.805115440 C6 C 0.962657380 0.928168590 0.966417600 C7 C 0.618766900 0.813141340 0.860814640 C8 C 0.921175650 0.931881630 0.874740310 C9 C 0.714005230 1.013779290 0.896726880 C10 C 0.638834170 0.860780940 0.928802010 C11 C 0.790593030 0.946223970 0.787926440 C12 C 0.844431760 0.941056870 0.879387030 C13 C 0.671529890 1.115600890 0.849629270 C14 C 0.808107690 0.946639610 0.975133760 C15 C 0.674817600 1.067044800 0.921171210 C16 C 0.694525570 0.902095570 0.900860590 C17 C 0.711393940 0.849631180 0.737554090 C18 C 0.747364740 1.055894520 0.729920720 C19 C 0.750327130 1.008197250 0.800978210 C20 C 0.707783870 1.110028270 0.754052640 C21 C 0.665706070 1.214724140 0.701037910 C22 C 0.625989130 1.220827780 0.805736560 C23 C 0.538901050 0.721727220 0.824178380 C24 C 0.578628550 0.715619540 0.719486320 C25 C 1.086282770 0.914592490 1.051476780 C26 C 1.046561650 0.920690830 1.156174600 N1 N 0.969869070 0.929751200 1.151226360 N2 N 1.040107390 0.918957460 0.966087100 N3 N 0.632809520 1.170272340 0.870378990 N4 N 0.703036590 1.159476240 0.685230980 N5 N 0.563027370 0.770274270 0.885166620 N6 N 0.633264410 0.759483410 0.700028670 O1 O 0.591352830 1.266710380 0.829339760 O2 O 0.664169460 1.255525830 0.637423610 O3 O 0.490082620 0.686420290 0.850772640 O4 O 0.562914850 0.675219750 0.658864250 O5 O 1.153158300 0.906538580 1.044869230 O6 O 1.080342900 0.917711320 1.236794980 H1 H 0.695293490 0.960867180 1.039121890 H2 H 0.821096940 0.947287710 1.140372280 H3 H 0.949788460 0.927508060 0.801156640 H4 H 0.610416900 0.864683330 1.002602370 H5 H 0.818784760 0.941888740 0.713609840 H6 H 0.646557300 1.071827380 0.994941670 H7 H 0.739112150 0.844909380 0.663384920 H8 H 0.775232720 1.052048950 0.655716830 H9 H 0.536338330 0.773711300 0.953915730 H10 H 0.658950210 0.754870320 0.630750420 H11 H 0.728938090 1.156128340 0.615902160 H12 H 0.606342820 1.174969480 0.939083390 H13 H 0.944467720 0.933679560 1.220819920 H14 H 1.067075350 0.914846390 0.897647230 #END data_TH5_01212 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 16.8636 _cell_length_b 16.8636 _cell_length_c 41.4752 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.206291460 0.586646910 0.082486690 C2 C 0.177320040 0.768491320 0.154385430 C3 C 0.104554700 0.470583460 0.082440180 C4 C 0.025214560 0.446808890 0.079736380 C5 C 0.142001170 0.704791500 0.104519720 C6 C -0.034327350 0.503487850 0.074718380 C7 C 0.236863430 0.711814940 0.159403090 C8 C -0.014591690 0.584000610 0.072399950 C9 C 0.217893190 0.633933250 0.051398710 C10 C 0.248884230 0.651299110 0.136773430 C11 C 0.096096630 0.691544330 0.073200120 C12 C 0.063861860 0.606950470 0.075097360 C13 C 0.280844470 0.673678810 0.001927360 C14 C 0.123511560 0.550168880 0.080123770 C15 C 0.278875260 0.625293540 0.029381800 C16 C 0.201650850 0.648011450 0.109546750 C17 C 0.129733640 0.764714870 0.126732360 C18 C 0.159736120 0.738715690 0.019342020 C19 C 0.158245360 0.690716940 0.046372050 C20 C 0.221306200 0.730361490 -0.003089710 C21 C 0.283402390 0.773976150 -0.054319560 C22 C 0.348625560 0.711884650 -0.048822980 C23 C 0.276068090 0.774833570 0.211035260 C24 C 0.210834930 0.836916950 0.205540030 C25 C -0.138439050 0.399601420 0.074093970 C26 C -0.073213730 0.337512480 0.079593580 N1 N 0.002884580 0.367381190 0.081895460 N2 N -0.112456560 0.477175690 0.072175510 N3 N 0.340954670 0.667412920 -0.021012340 N4 N 0.225621600 0.777217920 -0.030730490 N5 N 0.282793060 0.717852230 0.187246980 N6 N 0.167454400 0.827645970 0.177525760 O1 O 0.402610600 0.702915120 -0.067587790 O2 O 0.283041810 0.816725600 -0.077666360 O3 O 0.318262880 0.776115890 0.234543030 O4 O 0.198675620 0.889916720 0.224471430 O5 O -0.207428120 0.381454830 0.071653220 O6 O -0.087862060 0.267638050 0.081738060 H1 H 0.252590750 0.542576460 0.086388970 H2 H 0.150194510 0.426231750 0.086321830 H3 H -0.061136280 0.627399750 0.068514390 H4 H 0.295138210 0.607717310 0.140887950 H5 H 0.049799300 0.735617990 0.069299950 H6 H 0.325254540 0.581597640 0.033037840 H7 H 0.083805200 0.808884780 0.123077220 H8 H 0.113937560 0.782777870 0.015230840 H9 H 0.326027230 0.677348100 0.191199590 H10 H 0.124687420 0.868994020 0.174232460 H11 H 0.183042560 0.818410920 -0.034682230 H12 H 0.384370080 0.626747640 -0.017715960 H13 H 0.045229050 0.325767320 0.085521490 H14 H -0.156105860 0.517419340 0.068550480 #END data_TH5_01213 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 22.6085 _cell_length_b 22.6085 _cell_length_c 29.5796 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.652475460 0.042519930 0.066074270 C2 C 0.809882050 -0.064617760 0.064158160 C3 C 0.623687900 0.092290780 0.142305210 C4 C 0.639543840 0.131139500 0.177169410 C5 C 0.759792970 0.029249050 0.064207890 C6 C 0.694210870 0.160348220 0.175874620 C7 C 0.755215800 -0.093826730 0.065451290 C8 C 0.733079750 0.150737350 0.139715110 C9 C 0.659694460 0.081707830 0.024324790 C10 C 0.702571420 -0.061129650 0.066125560 C11 C 0.753649090 0.096576290 0.063677820 C12 C 0.717080890 0.112320220 0.105447470 C13 C 0.632441160 0.127490420 -0.046065340 C14 C 0.662314530 0.083059640 0.106744140 C15 C 0.618846230 0.089799900 -0.009923770 C16 C 0.705027860 -0.000012560 0.065504470 C17 C 0.811963660 -0.002679940 0.063536870 C18 C 0.728238410 0.148242450 -0.012517860 C19 C 0.714461200 0.110967850 0.023026570 C20 C 0.687109440 0.156695980 -0.047362070 C21 C 0.661573590 0.205259170 -0.119975510 C22 C 0.601687690 0.173264050 -0.118555820 C23 C 0.804288070 -0.191950550 0.065450370 C24 C 0.864173830 -0.159952810 0.064037990 C25 C 0.673305260 0.211261170 0.248413800 C26 C 0.613421620 0.179260450 0.249833940 N1 N 0.602264270 0.142016340 0.213785250 N2 N 0.708161980 0.198596870 0.211277750 N3 N 0.592866100 0.137198990 -0.081444970 N4 N 0.698767810 0.193772760 -0.083957730 N5 N 0.755235590 -0.155491100 0.066031520 N6 N 0.861131200 -0.098909660 0.063522510 O1 O 0.565121400 0.179411740 -0.147923660 O2 O 0.674894420 0.238070170 -0.150521850 O3 O 0.800681660 -0.245220570 0.066007170 O4 O 0.910459900 -0.186564280 0.063423740 O5 O 0.688548480 0.245025810 0.277806640 O6 O 0.578776090 0.186359430 0.280412290 H1 H 0.609968580 0.019806830 0.067080400 H2 H 0.581264020 0.069902800 0.143630930 H3 H 0.775293140 0.173568450 0.139037800 H4 H 0.660484620 -0.084173020 0.067127940 H5 H 0.796158190 0.119285190 0.062671340 H6 H 0.576401250 0.067402200 -0.009244000 H7 H 0.854512590 0.019498570 0.062533510 H8 H 0.770432420 0.171060650 -0.013845970 H9 H 0.716090780 -0.177204900 0.066962920 H10 H 0.900939190 -0.078437130 0.062589810 H11 H 0.738063490 0.215168690 -0.085359670 H12 H 0.553209160 0.116408440 -0.080976790 H13 H 0.562640110 0.121235450 0.215190560 H14 H 0.747488180 0.220006640 0.210810910 #END data_TH5_01214 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 25.4068 _cell_length_b 7.5993 _cell_length_c 21.3208 _cell_angle_alpha 90.0 _cell_angle_beta 123.108 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.321423620 0.324261030 0.132450080 C2 C 0.132263100 0.182094850 0.059876630 C3 C 0.412641760 0.164947960 0.250027190 C4 C 0.442426620 0.005626630 0.283930020 C5 C 0.230154060 0.128898430 0.070476980 C6 C 0.418615090 -0.153110940 0.244832970 C7 C 0.156073070 0.340834200 0.098970880 C8 C 0.364992840 -0.152693630 0.171793320 C9 C 0.320202570 0.318562830 0.059998910 C10 C 0.217362400 0.393536850 0.123904080 C11 C 0.277354370 0.030483250 0.060092170 C12 C 0.335885700 0.005141470 0.138754890 C13 C 0.335348290 0.423805410 -0.035466540 C14 C 0.359741030 0.164166300 0.177922070 C15 C 0.339619600 0.450114190 0.032222670 C16 C 0.254007740 0.287922570 0.109643520 C17 C 0.169715860 0.075886730 0.045671420 C18 C 0.291965880 0.132485730 -0.046016410 C19 C 0.296345820 0.159540910 0.020829350 C20 C 0.311532830 0.265073970 -0.074566520 C21 C 0.326036700 0.366117000 -0.174794110 C22 C 0.352123390 0.540002990 -0.131963110 C23 C 0.056277920 0.403116830 0.089859300 C24 C 0.030196620 0.229213770 0.047038500 C25 C 0.502720220 -0.323964150 0.352282360 C26 C 0.528801830 -0.150074270 0.395113800 N1 N 0.495865210 -0.000978490 0.356468980 N2 N 0.449738720 -0.308475270 0.280733660 N3 N 0.354262130 0.552062760 -0.065935140 N4 N 0.308125720 0.244578320 -0.141679070 N5 N 0.117169720 0.442337800 0.111851800 N6 N 0.071044660 0.134846520 0.036115300 O1 O 0.369445640 0.657289770 -0.154739180 O2 O 0.321636370 0.338526010 -0.233245900 O3 O 0.025463780 0.498157740 0.103155930 O4 O -0.022343560 0.179360600 0.024668060 O5 O 0.527042410 -0.463825300 0.379585770 O6 O 0.574849850 -0.145062930 0.458104500 H1 H 0.339937200 0.447692770 0.162849770 H2 H 0.431456260 0.287099060 0.280779620 H3 H 0.346940550 -0.276303460 0.142017290 H4 H 0.235343640 0.516660520 0.154120720 H5 H 0.258836250 -0.092945460 0.029691510 H6 H 0.358125190 0.573475080 0.062051040 H7 H 0.150831960 -0.046747180 0.015356020 H8 H 0.273598990 0.010096090 -0.076723900 H9 H 0.133714910 0.557324210 0.140009820 H10 H 0.053204040 0.020563040 0.007815690 H11 H 0.291031180 0.130648220 -0.170545310 H12 H 0.371556160 0.667391680 -0.038335050 H13 H 0.513602870 0.112598260 0.385409270 H14 H 0.433091210 -0.424156280 0.253205170 #END data_TH5_01215 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 19.2437 _cell_length_b 11.8202 _cell_length_c 25.4768 _cell_angle_alpha 90.0 _cell_angle_beta 149.9187 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.295482280 1.245510250 0.780130650 C2 C 0.189752700 1.321656910 0.871354800 C3 C 0.554733550 1.263785280 0.922541240 C4 C 0.691874310 1.228501700 1.020002070 C5 C 0.283724480 1.199995970 0.865973210 C6 C 0.722167130 1.146681210 1.077945850 C7 C 0.159455130 1.403475600 0.813408420 C8 C 0.615351730 1.100061490 1.038490990 C9 C 0.221704310 1.133040050 0.722064780 C10 C 0.191663410 1.383122660 0.781666250 C11 C 0.351544570 1.094084350 0.887367980 C12 C 0.480288810 1.135369940 0.942234900 C13 C 0.073702360 1.000166070 0.580894130 C14 C 0.449940910 1.217336660 0.884185420 C15 C 0.133185260 1.108080810 0.623103900 C16 C 0.253375370 1.281963500 0.807924250 C17 C 0.252288720 1.219395050 0.897620350 C18 C 0.193788300 0.944359050 0.739044540 C19 C 0.252047360 1.051072340 0.780111350 C20 C 0.103986660 0.918347850 0.638833950 C21 C -0.047137890 0.777553070 0.496037350 C22 C -0.080316940 0.867182760 0.432565230 C23 C 0.061144080 1.532700910 0.816223600 C24 C 0.094345980 1.443074870 0.879710790 C25 C 0.972969950 1.154385760 1.220668880 C26 C 0.939786450 1.244023620 1.157197290 N1 N 0.801360300 1.272595380 1.062268360 N2 N 0.860042730 1.114099670 1.174514570 N3 N -0.016169820 0.970608150 0.481542960 N4 N 0.042491470 0.812115360 0.593779780 N5 N 0.097228420 1.503977450 0.789035680 N6 N 0.155907490 1.345479920 0.901277460 O1 O -0.157142170 0.847994720 0.346018060 O2 O -0.096301680 0.683688120 0.462377020 O3 O 0.007300960 1.621776130 0.792070470 O4 O 0.068180140 1.457485640 0.908461680 O5 O 1.089761020 1.121862680 1.304912980 O6 O 1.028932890 1.286189710 1.188565710 H1 H 0.271924400 1.309132460 0.735074000 H2 H 0.532396570 1.327172040 0.878310000 H3 H 0.639916600 1.036777290 1.083972130 H4 H 0.167781210 1.447021390 0.736837350 H5 H 0.375097270 1.030467210 0.932424170 H6 H 0.109060360 1.170805810 0.577601910 H7 H 0.275303750 1.156616360 0.942498410 H8 H 0.216548740 0.880412080 0.783245780 H9 H 0.074722060 1.563864070 0.747222310 H10 H 0.177169440 1.287200950 0.943161450 H11 H 0.063384750 0.752149460 0.634685920 H12 H -0.039028410 1.028814440 0.438763520 H13 H 0.781091070 1.331767560 1.021332570 H14 H 0.883524020 1.055092120 1.217260190 #END data_TH5_01216 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.7398 _cell_length_b 24.1754 _cell_length_c 22.3222 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.012334180 0.858436530 0.338907040 C2 C -0.332553530 0.846978290 0.403276790 C3 C 0.141823520 0.934496640 0.385511530 C4 C 0.192690220 0.956423870 0.437094910 C5 C -0.130988150 0.831439530 0.412830290 C6 C 0.174931280 0.931119490 0.492821660 C7 C -0.314796330 0.872280720 0.347549570 C8 C 0.106284440 0.883862580 0.497023530 C9 C 0.053395540 0.798453230 0.340617320 C10 C -0.204263600 0.877123550 0.324448190 C11 C -0.020534180 0.811605190 0.442041360 C12 C 0.056401910 0.862495170 0.445888970 C13 C 0.136380770 0.714302920 0.303176300 C14 C 0.074194860 0.887844640 0.390061310 C15 C 0.103418910 0.769389000 0.294189440 C16 C -0.113198250 0.856788900 0.357003020 C17 C -0.239797940 0.826489950 0.435962870 C18 C 0.067872220 0.718751700 0.405697370 C19 C 0.035600910 0.773102100 0.396444100 C20 C 0.118615060 0.688997040 0.358901300 C21 C 0.203333730 0.601075820 0.322918710 C22 C 0.222791550 0.628796720 0.261873700 C23 C -0.521738600 0.889471030 0.335087670 C24 C -0.541190260 0.861757380 0.396138040 C25 C 0.296214820 1.000635090 0.543913590 C26 C 0.315661560 1.028357590 0.482867710 N1 N 0.261592140 1.003358180 0.435005080 N2 N 0.227189470 0.954341040 0.542955560 N3 N 0.187141020 0.683149370 0.257897070 N4 N 0.152722020 0.634127490 0.365844190 N5 N -0.409539000 0.892069760 0.316579260 N6 N -0.443938270 0.843051250 0.424527750 O1 O 0.266224650 0.604537180 0.220488220 O2 O 0.230574640 0.553725150 0.332393490 O3 O -0.599436140 0.907608730 0.305605590 O4 O -0.635091560 0.856812180 0.417522090 O5 O 0.338517270 1.018298560 0.589344280 O6 O 0.374156330 1.069121070 0.477439700 H1 H 0.026140220 0.878111980 0.295574980 H2 H 0.156119240 0.954399610 0.342589120 H3 H 0.093081350 0.864591110 0.540378580 H4 H -0.191445880 0.896783700 0.281266180 H5 H -0.034349310 0.791930040 0.485372770 H6 H 0.117553630 0.788591250 0.250879520 H7 H -0.254473680 0.806972260 0.479057040 H8 H 0.054499960 0.698774720 0.448661850 H9 H -0.398050190 0.910441990 0.276272480 H10 H -0.458093650 0.824883600 0.464708460 H11 H 0.140448140 0.615296350 0.405837460 H12 H 0.200512470 0.700864740 0.217406320 H13 H 0.275187850 1.022090920 0.395075910 H14 H 0.215148340 0.936524380 0.583509670 #END data_TH5_01217 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 18.5697 _cell_length_b 7.3845 _cell_length_c 33.5056 _cell_angle_alpha 90.0 _cell_angle_beta 144.9406 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.028846840 0.048392200 0.622553680 C2 C -0.145261040 0.476724690 0.476291510 C3 C 0.270473560 0.064922260 0.742352110 C4 C 0.373080690 0.161697170 0.803967560 C5 C -0.052375280 0.356191630 0.578212510 C6 C 0.354243550 0.327969330 0.814698010 C7 C -0.126428690 0.310452840 0.465559170 C8 C 0.232780350 0.397642870 0.763823460 C9 C -0.054850580 0.032604270 0.621451850 C10 C -0.070154250 0.166375350 0.511575400 C11 C -0.006016520 0.356115820 0.642411800 C12 C 0.132039350 0.301249550 0.703161550 C13 C -0.184215760 -0.114778550 0.611782670 C14 C 0.150910350 0.134675060 0.692412330 C15 C -0.109562630 -0.123608340 0.611293930 C16 C -0.033505960 0.189620400 0.567461890 C17 C -0.107842160 0.499099560 0.533050760 C18 C -0.147268710 0.209107570 0.632758010 C19 C -0.073726090 0.199177960 0.632199110 C20 C -0.203060620 0.051494190 0.622508170 C21 C -0.337275240 -0.092644050 0.613051640 C22 C -0.316635180 -0.274787620 0.601299820 C23 C -0.221318080 0.426902060 0.359989360 C24 C -0.241938000 0.609054240 0.371749940 C25 C 0.582374090 0.363630780 0.930179930 C26 C 0.603010200 0.181492780 0.918422620 N1 N 0.495505310 0.097535620 0.855965740 N2 N 0.459016260 0.419628710 0.876751920 N3 N -0.241516310 -0.268117980 0.601808660 N4 N -0.278025440 0.053978970 0.622582910 N5 N -0.165102380 0.294246270 0.408426160 N6 N -0.201593300 0.616331720 0.429212510 O1 O -0.363090930 -0.413453410 0.592285360 O2 O -0.400907790 -0.079570130 0.613840020 O3 O -0.252294940 0.402377510 0.311705890 O4 O -0.290079530 0.736292280 0.333269660 O5 O 0.668350520 0.450976750 0.982541720 O6 O 0.706180550 0.117101630 0.960985870 H1 H 0.043491210 -0.080895540 0.614208090 H2 H 0.286077770 -0.063669020 0.734559980 H3 H 0.219222470 0.526480650 0.772643320 H4 H -0.055999970 0.038220130 0.502799180 H5 H -0.020665940 0.485408510 0.650752540 H6 H -0.095570140 -0.253001020 0.602946630 H7 H -0.122853920 0.628366580 0.540887290 H8 H -0.162453570 0.337142570 0.641015100 H9 H -0.152122780 0.174971240 0.399999860 H10 H -0.215803360 0.737202320 0.436290240 H11 H -0.292486480 0.173070630 0.630267380 H12 H -0.228772790 -0.389164550 0.593994040 H13 H 0.510582750 -0.022343180 0.848951760 H14 H 0.446888240 0.539880400 0.885239860 #END data_TH5_01218 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.0141 _cell_length_b 19.6849 _cell_length_c 47.542 _cell_angle_alpha 90.0 _cell_angle_beta 123.5291 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.137026220 0.406983060 0.844867520 C2 C 0.282459370 0.392573690 0.780160520 C3 C -0.092362850 0.350939010 0.823967580 C4 C -0.169579690 0.291595750 0.813788760 C5 C 0.240742490 0.345859770 0.820257030 C6 C -0.113982860 0.229593740 0.812993800 C7 C 0.226867670 0.454576090 0.780956150 C8 C 0.018887250 0.226870610 0.822375790 C9 C 0.258136870 0.386227050 0.879352570 C10 C 0.177977620 0.462083990 0.801572030 C11 C 0.239921040 0.292235280 0.843396050 C12 C 0.094387420 0.285682660 0.832388160 C13 C 0.424789930 0.395679390 0.938839320 C14 C 0.038690880 0.347796480 0.833185220 C15 C 0.312953200 0.421916970 0.909241320 C16 C 0.185047270 0.407973650 0.821053540 C17 C 0.289224470 0.338012010 0.799980390 C18 C 0.424214180 0.297853520 0.907650420 C19 C 0.313837940 0.324114110 0.878556140 C20 C 0.480393000 0.333680090 0.938044190 C21 C 0.654765330 0.340517620 0.999324410 C22 C 0.593857440 0.408436420 1.000195200 C23 C 0.267294150 0.505634780 0.739668170 C24 C 0.328182330 0.437710670 0.738794170 C25 C -0.326074170 0.168765240 0.792953380 C26 C -0.386981440 0.236687130 0.793821670 N1 N -0.302142380 0.291944350 0.804241310 N2 N -0.194445360 0.171838200 0.802700720 N3 N 0.483913500 0.429591890 0.969625670 N4 N 0.591627990 0.309491100 0.968085040 N5 N 0.222172890 0.507483000 0.760828140 N6 N 0.329872110 0.387378170 0.759289110 O1 O 0.639396290 0.440774800 1.025877330 O2 O 0.751031920 0.316266590 1.024282120 O3 O 0.259733770 0.553792850 0.722971450 O4 O 0.371334410 0.429276580 0.721366240 O5 O -0.389384680 0.116579540 0.784323200 O6 O -0.501040250 0.241090950 0.785911570 H1 H 0.093797990 0.455194950 0.845485500 H2 H -0.136358180 0.398676290 0.824494740 H3 H 0.060964310 0.178616070 0.821670380 H4 H 0.135131600 0.510295090 0.802002320 H5 H 0.283152080 0.244025630 0.842776490 H6 H 0.270677280 0.469955070 0.910130690 H7 H 0.332456790 0.290231130 0.799180830 H8 H 0.468025110 0.249903480 0.907308560 H9 H 0.182310020 0.552566890 0.761138570 H10 H 0.370289120 0.342911740 0.758448650 H11 H 0.632881420 0.264780680 0.967905560 H12 H 0.444870940 0.474429200 0.970593600 H13 H -0.343677600 0.336347570 0.804681880 H14 H -0.155681060 0.126692530 0.801996780 #END data_TH5_01219 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.8891 _cell_length_b 25.4464 _cell_length_c 12.2521 _cell_angle_alpha 90.0 _cell_angle_beta 115.2197 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.234149450 0.557306250 0.807645040 C2 C -0.028276560 0.656366770 0.553027050 C3 C 0.446494600 0.580971140 0.859580680 C4 C 0.534958850 0.618104490 0.905823990 C5 C 0.119508810 0.637731100 0.750664020 C6 C 0.515228050 0.666823860 0.946975080 C7 C -0.008549600 0.607647190 0.511876350 C8 C 0.407011700 0.678461370 0.941922470 C9 C 0.198103650 0.552252630 0.910981720 C10 C 0.075854240 0.573842570 0.590914100 C11 C 0.197631880 0.647472100 0.883802730 C12 C 0.320180750 0.641587100 0.896142530 C13 C 0.150789270 0.508335060 1.057696140 C14 C 0.339947910 0.592779260 0.854919330 C15 C 0.184516080 0.506117690 0.963140480 C16 C 0.139273580 0.588923960 0.709438490 C17 C 0.036376830 0.671334460 0.673260850 C18 C 0.145021540 0.603605450 1.045477140 C19 C 0.178332810 0.601059930 0.952204830 C20 C 0.131050540 0.557053820 1.098842110 C21 C 0.081369930 0.514065650 1.252004800 C22 C 0.102988880 0.460696270 1.206928220 C23 C -0.159978960 0.624571390 0.306235870 C24 C -0.181582230 0.677944610 0.351312500 C25 C 0.715307980 0.695214740 1.001338590 C26 C 0.736919530 0.641846100 0.956250100 N1 N 0.643912030 0.608203830 0.912536360 N2 N 0.605690920 0.702580210 0.992249710 N3 N 0.135857550 0.463030780 1.113407020 N4 N 0.097616390 0.557406370 1.193109700 N5 N -0.074873470 0.594369530 0.391566900 N6 N -0.113094300 0.688743740 0.471283750 O1 O 0.091864180 0.419754120 1.250581520 O2 O 0.052254290 0.517586300 1.333225540 O3 O -0.213905460 0.610283710 0.203362110 O4 O -0.253496870 0.708126330 0.285989950 O5 O 0.789300580 0.728215030 1.041725710 O6 O 0.828914180 0.630385070 0.959060850 H1 H 0.249488500 0.519423370 0.775644970 H2 H 0.462667030 0.543372920 0.827963130 H3 H 0.392635970 0.716292200 0.974009840 H4 H 0.090446870 0.536214960 0.558147320 H5 H 0.182285610 0.685355620 0.915794200 H6 H 0.199578270 0.468201590 0.931964180 H7 H 0.020421090 0.709134030 0.704206810 H8 H 0.129522180 0.641116790 1.078002460 H9 H -0.061609450 0.559309920 0.360544470 H10 H -0.128314460 0.724050120 0.499692870 H11 H 0.083054250 0.592296500 1.223798980 H12 H 0.149789710 0.427557820 1.084660120 H13 H 0.659448020 0.573192780 0.883140000 H14 H 0.592735750 0.737930440 1.022299750 #END data_TH5_01220 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.6353 _cell_length_b 19.6157 _cell_length_c 24.8363 _cell_angle_alpha 90.0 _cell_angle_beta 96.8483 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.466505620 1.293330340 0.094287690 C2 C 0.644330730 1.336584880 0.245518980 C3 C 0.558144890 1.259935140 0.012018230 C4 C 0.622296760 1.214652230 -0.009881770 C5 C 0.568132650 1.259370210 0.177793280 C6 C 0.662251450 1.159171390 0.020864470 C7 C 0.604373960 1.392065510 0.214774370 C8 C 0.638098520 1.148916720 0.073543280 C9 C 0.387586460 1.244953740 0.110978210 C10 C 0.545936320 1.380927200 0.165220980 C11 C 0.540450760 1.190651550 0.151190910 C12 C 0.574728000 1.193856880 0.094845290 C13 C 0.223827900 1.202498370 0.117234640 C14 C 0.534699520 1.249437190 0.064043050 C15 C 0.286422170 1.251648950 0.098704010 C16 C 0.528105510 1.314951080 0.146992340 C17 C 0.625891810 1.269905400 0.226744450 C18 C 0.366370320 1.140634300 0.160233000 C19 C 0.427612710 1.189373720 0.141781820 C20 C 0.263781320 1.147020150 0.147983970 C21 C 0.096855660 1.100658060 0.155866600 C22 C 0.053088300 1.161433400 0.122183670 C23 C 0.681029610 1.474253400 0.283151970 C24 C 0.724808900 1.413475960 0.316829600 C25 C 0.754438210 1.120731070 -0.053890760 C26 C 0.710675490 1.181511390 -0.087570420 N1 N 0.648350890 1.222894320 -0.062095700 N2 N 0.725750190 1.115421090 -0.002536040 N3 N 0.121364580 1.206813730 0.106010690 N4 N 0.198760510 1.099345450 0.165578590 N5 N 0.624628700 1.457513940 0.235008890 N6 N 0.702023070 1.350040560 0.294567590 O1 O -0.034858140 1.168700420 0.110803910 O2 O 0.045373180 1.057286520 0.172540050 O3 O 0.695222190 1.532413630 0.297966230 O4 O 0.775485060 1.421000970 0.359698220 O5 O 0.809968270 1.080643800 -0.071328560 O6 O 0.729753160 1.192066470 -0.133066000 H1 H 0.435437810 1.336471630 0.070381560 H2 H 0.527616260 1.302722020 -0.012123610 H3 H 0.669432730 1.105809450 0.097003750 H4 H 0.515359330 1.424231080 0.141732430 H5 H 0.571521340 1.147513680 0.175100280 H6 H 0.254739750 1.294400030 0.074929320 H7 H 0.657170590 1.227312630 0.250857740 H8 H 0.396544820 1.097493440 0.184065770 H9 H 0.596275150 1.498088980 0.213256560 H10 H 0.731383890 1.310486190 0.317216480 H11 H 0.226526520 1.058999820 0.187822780 H12 H 0.091427070 1.246598130 0.083850320 H13 H 0.620090680 1.262734410 -0.084785640 H14 H 0.755186540 1.075127570 0.019176720 #END data_TH5_01221 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 12.6767 _cell_length_b 12.2114 _cell_length_c 35.5119 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.073940060 0.146783320 0.386355070 C2 C 0.387446750 0.103811510 0.430565340 C3 C 0.044674710 0.304610720 0.338217760 C4 C 0.071069500 0.350848660 0.303355650 C5 C 0.256966550 0.084918320 0.381816550 C6 C 0.145813930 0.299722120 0.280177010 C7 C 0.312702790 0.154934130 0.453744510 C8 C 0.194243950 0.202306320 0.291836730 C9 C 0.042053180 0.030659980 0.375004420 C10 C 0.209464360 0.171022870 0.440776130 C11 C 0.212271820 0.052162290 0.343458370 C12 C 0.167734840 0.157231700 0.326287750 C13 C -0.066541370 -0.130701260 0.372406990 C14 C 0.092853720 0.208449500 0.349507940 C15 C -0.049161090 -0.023769170 0.385306710 C16 C 0.182087970 0.136135720 0.405037210 C17 C 0.359033440 0.068719660 0.394392820 C18 C 0.100408450 -0.126080420 0.338929170 C19 C 0.116934330 -0.020561170 0.351784960 C20 C 0.008205620 -0.181831160 0.349230610 C21 C -0.100236960 -0.350544340 0.345465000 C22 C -0.182117290 -0.294535130 0.370854840 C23 C 0.443695470 0.176779660 0.505082090 C24 C 0.525578380 0.120785160 0.479688560 C25 C 0.126880620 0.444129180 0.231524510 C26 C 0.045007140 0.500140920 0.256917220 N1 N 0.024883170 0.447638820 0.290632880 N2 N 0.169674440 0.348601430 0.245732890 N3 N -0.157120910 -0.189217460 0.381949540 N4 N -0.012322590 -0.288265180 0.337054560 N5 N 0.344426180 0.188525060 0.489518590 N6 N 0.489212630 0.089485140 0.444618770 O1 O -0.262474090 -0.339864100 0.380334210 O2 O -0.112387340 -0.442527240 0.333786510 O3 O 0.465144170 0.208105340 0.536402910 O4 O 0.615249090 0.105472420 0.489851470 O5 O 0.151717740 0.481448280 0.201318960 O6 O 0.001640330 0.584131500 0.247868990 H1 H 0.015822240 0.186536700 0.404378960 H2 H -0.013288410 0.344841800 0.355947610 H3 H 0.252004920 0.163386560 0.273681800 H4 H 0.152206540 0.210687800 0.458943460 H5 H 0.270395260 0.012408990 0.325436760 H6 H -0.107523740 0.015068370 0.403235930 H7 H 0.417494200 0.029227330 0.376674730 H8 H 0.157771570 -0.166403640 0.320976720 H9 H 0.291313340 0.225562750 0.506580190 H10 H 0.544051900 0.052695380 0.428201930 H11 H 0.040931960 -0.326255320 0.320299520 H12 H -0.211814620 -0.153366980 0.398671230 H13 H -0.029225060 0.485511980 0.307067640 H14 H 0.223507450 0.312628750 0.228689350 #END data_TH5_01222 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 17.9406 _cell_length_b 25.6379 _cell_length_c 12.4112 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.455710000 0.065862710 0.846243780 C2 C 0.336755440 0.193659940 0.991390300 C3 C 0.403588700 -0.027683160 0.877232530 C4 C 0.343926620 -0.062453220 0.864988030 C5 C 0.352384390 0.127927010 0.854954560 C6 C 0.277925580 -0.045915980 0.815109230 C7 C 0.402757140 0.177124460 1.041267200 C8 C 0.271516810 0.005408890 0.777425920 C9 C 0.467791030 0.084381070 0.730480850 C10 C 0.443703550 0.135694450 0.997461850 C11 C 0.333560700 0.096469080 0.753933010 C12 C 0.330670680 0.039471140 0.789843220 C13 C 0.536231940 0.104051300 0.568848830 C14 C 0.396791570 0.022903700 0.839810230 C15 C 0.534725260 0.085862130 0.675291870 C16 C 0.418504480 0.111360710 0.904922890 C17 C 0.311628900 0.168784300 0.897652430 C18 C 0.402657840 0.118959090 0.575485830 C19 C 0.401671240 0.100950130 0.680512540 C20 C 0.470232410 0.120591980 0.518972000 C21 C 0.537688350 0.141635670 0.350029430 C22 C 0.609988440 0.123517820 0.404668680 C23 C 0.389744860 0.244114740 1.184224130 C24 C 0.317437930 0.262225860 1.129590840 C25 C 0.220336460 -0.133121650 0.838756920 C26 C 0.292636010 -0.151236280 0.893404980 N1 N 0.347852020 -0.113848090 0.901265900 N2 N 0.219998490 -0.081813310 0.804645840 N3 N 0.602179410 0.106349680 0.509606290 N4 N 0.474328660 0.138393360 0.412988930 N5 N 0.425661770 0.202991390 1.134371080 N6 N 0.297811300 0.235025850 1.037747760 O1 O 0.669260530 0.124336400 0.358652950 O2 O 0.536724540 0.157539540 0.258487530 O3 O 0.413196420 0.264561560 1.265020390 O4 O 0.280643770 0.297757160 1.164877780 O5 O 0.167732390 -0.161905720 0.826767180 O6 O 0.300264600 -0.195110800 0.926954530 H1 H 0.507030900 0.053005170 0.885029030 H2 H 0.454438300 -0.040878140 0.915956940 H3 H 0.220181160 0.017817370 0.738932680 H4 H 0.494722670 0.123195870 1.036702720 H5 H 0.282239410 0.109329810 0.715153390 H6 H 0.586131550 0.073148310 0.713158160 H7 H 0.260465550 0.181889230 0.859667930 H8 H 0.351882340 0.131854620 0.536132570 H9 H 0.473221990 0.191487100 1.171288690 H10 H 0.250044100 0.247400280 1.002633420 H11 H 0.427121690 0.150465870 0.375898140 H12 H 0.650294770 0.094539090 0.544555850 H13 H 0.395159190 -0.126353740 0.937466860 H14 H 0.171985720 -0.070437270 0.768797660 #END data_TH5_01223 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 20.3273 _cell_length_b 14.3599 _cell_length_c 16.6165 _cell_angle_alpha 90.0 _cell_angle_beta 141.9275 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.211978570 0.615153090 0.625680670 C2 C 0.135056630 0.880374980 0.657564170 C3 C 0.077047140 0.545853850 0.392841420 C4 C 0.022697000 0.556322760 0.267368020 C5 C 0.198005800 0.784970410 0.609084690 C6 C 0.038745090 0.636204810 0.235866230 C7 C 0.119011940 0.800494520 0.689070410 C8 C 0.109157360 0.705702560 0.329803400 C9 C 0.328048810 0.627447600 0.711322100 C10 C 0.142711710 0.712367960 0.680406450 C11 C 0.241678940 0.762993010 0.567380560 C12 C 0.162470280 0.694811690 0.453403180 C13 C 0.514719410 0.590609620 0.880461470 C14 C 0.146394810 0.614784340 0.484962670 C15 C 0.412566980 0.569238140 0.810925240 C16 C 0.181929760 0.704945220 0.640644750 C17 C 0.174820740 0.872216420 0.617362390 C18 C 0.444683510 0.729088930 0.747900730 C19 C 0.344127340 0.707475950 0.679767130 C20 C 0.530769730 0.670494600 0.848966720 C21 C 0.723931430 0.636256330 1.021824900 C22 C 0.706349690 0.548747560 1.056329140 C23 C 0.053396320 0.895099170 0.740544920 C24 C 0.070963560 0.982605730 0.706019040 C25 C -0.088033460 0.579695200 0.010088160 C26 C -0.105619880 0.492190890 0.044594280 N1 N -0.048081440 0.488971010 0.170890250 N2 N -0.016996050 0.643713790 0.109865590 N3 N 0.602629020 0.534306680 0.981708220 N4 N 0.633721420 0.689057990 0.920701200 N5 N 0.079316430 0.811879990 0.728603900 N6 N 0.110405940 0.966619640 0.667583350 O1 O 0.778471490 0.496585670 1.142703560 O2 O 0.810696650 0.656989660 1.079437850 O3 O 0.019313750 0.899285810 0.775576270 O4 O 0.051504440 1.059695380 0.712270280 O5 O -0.133395370 0.591251080 -0.096903130 O6 O -0.165642010 0.430848060 -0.033652660 H1 H 0.199500650 0.553040440 0.650178000 H2 H 0.064057430 0.483745930 0.416226990 H3 H 0.121008560 0.767270870 0.304414360 H4 H 0.129997860 0.650971100 0.705014720 H5 H 0.254154830 0.825109990 0.542886370 H6 H 0.401001580 0.507228430 0.836084490 H7 H 0.186955640 0.934493380 0.593201990 H8 H 0.457967560 0.790759650 0.724300190 H9 H 0.067318160 0.754827450 0.751682020 H10 H 0.121573120 1.024935200 0.645147850 H11 H 0.646548400 0.746498530 0.899075060 H12 H 0.592277080 0.476378220 1.005579290 H13 H -0.060502650 0.430904300 0.192190550 H14 H -0.006231090 0.701012190 0.085672000 #END data_TH5_01224 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.7487 _cell_length_b 18.1255 _cell_length_c 22.3968 _cell_angle_alpha 90.0 _cell_angle_beta 121.5771 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.041684930 0.186363180 0.163782510 C2 C 0.024459890 0.423382870 0.165754860 C3 C 0.023353270 0.124658120 0.053032890 C4 C 0.063068360 0.117320790 0.008568290 C5 C 0.116441540 0.309891850 0.176591990 C6 C 0.153206400 0.157338370 0.022003050 C7 C -0.065676450 0.383366260 0.152322660 C8 C 0.203721480 0.204736690 0.079915040 C9 C 0.139999840 0.168680420 0.235250660 C10 C -0.064455680 0.306092000 0.151055540 C11 C 0.208504470 0.260425300 0.188646630 C12 C 0.163994370 0.211652660 0.123529910 C13 C 0.242669980 0.109502600 0.347620100 C14 C 0.073694660 0.171561580 0.110071640 C15 C 0.145825810 0.119330230 0.284239990 C16 C 0.026141500 0.269802760 0.163133820 C17 C 0.115916170 0.386169010 0.177936150 C18 C 0.326191930 0.199411690 0.311127580 C19 C 0.230300410 0.208772230 0.248711240 C20 C 0.332806250 0.149523510 0.361057410 C21 C 0.442856260 0.090391990 0.477508940 C22 C 0.344114880 0.046552760 0.462789970 C23 C -0.164700290 0.498478000 0.140538710 C24 C -0.065961490 0.542315460 0.155246970 C25 C 0.146452320 0.103317810 -0.082007820 C26 C 0.047704420 0.059484580 -0.096728190 N1 N 0.015351080 0.070826060 -0.049632630 N2 N 0.189959360 0.148346290 -0.023608780 N3 N 0.252884320 0.060475810 0.398767830 N4 N 0.427490800 0.138004580 0.424798930 N5 N -0.154897540 0.422659310 0.140493770 N6 N 0.019711560 0.500176670 0.166519850 O1 O 0.346648670 0.003088310 0.504480780 O2 O 0.527656380 0.083440720 0.531456630 O3 O -0.244938270 0.528536450 0.129819450 O4 O -0.063941820 0.608895980 0.156772990 O5 O 0.183004390 0.098498810 -0.119099390 O6 O 0.001979440 0.018152220 -0.146087970 H1 H -0.028404520 0.155248100 0.153336870 H2 H -0.046470310 0.093428660 0.042167010 H3 H 0.273447190 0.235465570 0.089846370 H4 H -0.134656090 0.275637730 0.140605220 H5 H 0.278590110 0.291545440 0.199092330 H6 H 0.076522660 0.088077030 0.274355290 H7 H 0.185270040 0.417669610 0.188287460 H8 H 0.396439080 0.230120640 0.322047090 H9 H -0.220594670 0.394512950 0.130725420 H10 H 0.084193580 0.529824700 0.176145970 H11 H 0.493262690 0.166509810 0.435245930 H12 H 0.188471810 0.031187060 0.389811150 H13 H -0.049820970 0.041576920 -0.060013280 H14 H 0.254977500 0.176886040 -0.014582210 #END data_TH5_01225 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 47.1379 _cell_length_b 12.3067 _cell_length_c 21.61 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.450780460 0.651609780 0.683554180 C2 C 0.418151130 0.975155250 0.657598040 C3 C 0.498053490 0.631179960 0.744691600 C4 C 0.512805290 0.648150010 0.800150000 C5 C 0.426473610 0.815576990 0.719255600 C6 C 0.499179560 0.697596140 0.850465430 C7 C 0.431775780 0.925709030 0.607282080 C8 C 0.470788140 0.730126810 0.845374450 C9 C 0.424830030 0.588209680 0.705820870 C10 C 0.442798940 0.820472950 0.613164090 C11 C 0.425562930 0.743121660 0.776673330 C12 C 0.456386870 0.713074860 0.790469360 C13 C 0.390361940 0.444102830 0.707411590 C14 C 0.470037060 0.663537370 0.740063390 C15 C 0.414556180 0.492040330 0.681449720 C16 C 0.440123510 0.766042160 0.668849240 C17 C 0.415534180 0.919418660 0.713850480 C18 C 0.387288650 0.590987900 0.782127570 C19 C 0.411178890 0.637746860 0.756225890 C20 C 0.376734940 0.493551970 0.757724020 C21 C 0.340570750 0.347319840 0.761723010 C22 C 0.355497940 0.293152500 0.706606460 C23 C 0.423829170 1.087876580 0.541367170 C24 C 0.408906000 1.142047680 0.596488830 C25 C 0.542629040 0.684078980 0.914749950 C26 C 0.557556150 0.629920500 0.859629570 N1 N 0.541063040 0.617102170 0.807268510 N2 N 0.514668490 0.712887620 0.904736090 N3 N 0.379131260 0.347232760 0.684626590 N4 N 0.352733110 0.443025630 0.782087880 N5 N 0.433898640 0.984151520 0.552205320 N6 N 0.407503690 1.079931770 0.649672190 O1 O 0.347050690 0.209234300 0.684305590 O2 O 0.319690620 0.308519040 0.785346990 O3 O 0.426492710 1.133241170 0.492177770 O4 O 0.399139760 1.232548440 0.593225290 O5 O 0.554622690 0.700111820 0.963257890 O6 O 0.581987010 0.600842010 0.862212540 H1 H 0.461374990 0.613163390 0.644429240 H2 H 0.508797870 0.592829250 0.706019160 H3 H 0.460437680 0.768334220 0.884600130 H4 H 0.453308420 0.782932890 0.573930640 H5 H 0.414967850 0.781574860 0.815795360 H6 H 0.424946350 0.453097630 0.642509430 H7 H 0.404947610 0.958429510 0.752515910 H8 H 0.376581010 0.628604470 0.821081450 H9 H 0.443681200 0.949498850 0.515461800 H10 H 0.397610520 1.116695250 0.685600480 H11 H 0.342664960 0.477776090 0.818432390 H12 H 0.388742160 0.310572830 0.648301560 H13 H 0.551187450 0.581308360 0.771329050 H14 H 0.505113120 0.748495290 0.941468110 #END data_TH5_01226 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 18.5301 _cell_length_b 7.6276 _cell_length_c 18.5281 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.750048080 0.705045460 0.054255740 C2 C 0.928448070 0.352535180 0.087385560 C3 C 0.749981700 0.891690510 -0.063342090 C4 C 0.750014010 0.894232030 -0.138962550 C5 C 0.816008820 0.432892260 0.031573360 C6 C 0.750109360 0.736439980 -0.177749580 C7 C 0.928352050 0.510322380 0.126174450 C8 C 0.750174760 0.575941990 -0.140956800 C9 C 0.684301470 0.590537060 0.070404620 C10 C 0.871609370 0.629894900 0.117463760 C11 C 0.750225270 0.413015970 -0.017527480 C12 C 0.750145370 0.574627830 -0.066315870 C13 C 0.571922440 0.509175820 0.126095290 C14 C 0.750048360 0.732705140 -0.027458760 C15 C 0.628540130 0.629108320 0.117408330 C16 C 0.815913350 0.590966740 0.070430960 C17 C 0.871800860 0.314146320 0.039844890 C18 C 0.628733890 0.313353770 0.039801260 C19 C 0.684397950 0.432456230 0.031549630 C20 C 0.572019790 0.351378650 0.087312540 C21 C 0.456184120 0.260138670 0.142894880 C22 C 0.456078800 0.432995920 0.185381670 C23 C 1.044240240 0.434858720 0.185532410 C24 C 1.044348860 0.262013790 0.143035130 C25 C 0.750100460 0.895554110 -0.294500510 C26 C 0.750001840 1.068409230 -0.252010660 N1 N 0.749959770 1.050824440 -0.177778350 N2 N 0.750145800 0.745160730 -0.252914410 N3 N 0.514421460 0.541591570 0.172758300 N4 N 0.514611610 0.235911540 0.097632240 N5 N 0.985794530 0.543099160 0.172866520 N6 N 0.985977420 0.237437620 0.097732220 O1 O 0.408203360 0.470431200 0.226797530 O2 O 0.408390250 0.153579940 0.148904980 O3 O 1.092043980 0.472580000 0.226987100 O4 O 1.092247310 0.155743240 0.149077320 O5 O 0.750156710 0.892358230 -0.359644090 O6 O 0.749983410 1.209225510 -0.281754330 H1 H 0.749974880 0.827737870 0.084416940 H2 H 0.749905370 1.014582280 -0.033829910 H3 H 0.750249920 0.454539280 -0.171495670 H4 H 0.872054360 0.751671870 0.147745860 H5 H 0.750303210 0.290319340 -0.047685750 H6 H 0.627947420 0.750886870 0.147687030 H7 H 0.872391800 0.191626470 0.010077430 H8 H 0.628292640 0.190826290 0.010036430 H9 H 0.986467500 0.656506810 0.201248920 H10 H 0.986791250 0.122964080 0.070088350 H11 H 0.513935090 0.121426190 0.069992660 H12 H 0.513609140 0.654997980 0.201138050 H13 H 0.749901830 1.165842570 -0.150507930 H14 H 0.750217030 0.632287100 -0.281663410 #END data_TH5_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 44.8561 _cell_length_b 10.2895 _cell_length_c 21.9563 _cell_angle_alpha 90.0 _cell_angle_beta 144.7033 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.346683780 0.383319930 0.124901400 C2 C 0.427627440 0.184739730 0.116140830 C3 C 0.401838740 0.490062220 0.302372010 C4 C 0.439997390 0.580600440 0.381607620 C5 C 0.397461030 0.378508190 0.115724690 C6 C 0.463203320 0.656723430 0.374988640 C7 C 0.404420340 0.108616240 0.122755940 C8 C 0.448276010 0.642384990 0.289129040 C9 C 0.308049560 0.468114250 0.026013150 C10 C 0.377583950 0.168182980 0.125863380 C11 C 0.389631450 0.524200640 0.112651150 C12 C 0.410585910 0.552792780 0.211276870 C13 C 0.225240880 0.557820690 -0.138140910 C14 C 0.387337310 0.476534070 0.217906760 C15 C 0.255392310 0.474523200 -0.052056630 C16 C 0.374213020 0.302247500 0.122354360 C17 C 0.424022530 0.320512750 0.112623560 C18 C 0.301826200 0.626837010 -0.065308810 C19 C 0.331296900 0.544371740 0.019379610 C20 C 0.248445750 0.633936990 -0.144764390 C21 C 0.164176650 0.729976620 -0.314271820 C22 C 0.138756440 0.646590970 -0.307017970 C23 C 0.434419510 -0.094681410 0.123470770 C24 C 0.459846390 -0.011289620 0.116233880 C25 C 0.518581300 0.767527530 0.543434400 C26 C 0.493162980 0.684130170 0.550689350 N1 N 0.456040480 0.598091900 0.468412670 N2 N 0.500994280 0.745551040 0.455592360 N3 N 0.172019930 0.567983180 -0.218960090 N4 N 0.216971120 0.715428150 -0.231792590 N5 N 0.408980640 -0.026085940 0.126066030 N6 N 0.453931940 0.121374640 0.113242250 O1 O 0.092913300 0.650009250 -0.373861700 O2 O 0.139512730 0.802880790 -0.387148870 O3 O 0.436666530 -0.211863660 0.126636930 O4 O 0.483282600 -0.058994820 0.113383940 O5 O 0.551589190 0.846494430 0.610111370 O6 O 0.504997650 0.693606160 0.623416160 H1 H 0.328639290 0.324126250 0.130046620 H2 H 0.384116030 0.431616650 0.308247560 H3 H 0.466483140 0.701789510 0.284760690 H4 H 0.359759660 0.108362510 0.130989800 H5 H 0.407676950 0.583385630 0.107505120 H6 H 0.237047840 0.416013410 -0.047685020 H7 H 0.442124590 0.378547990 0.107499780 H8 H 0.319408020 0.686170460 -0.071192370 H9 H 0.392419700 -0.082339340 0.130840900 H10 H 0.470891580 0.175065810 0.108471340 H11 H 0.233179390 0.770993320 -0.237661280 H12 H 0.154713410 0.513603810 -0.215268930 H13 H 0.439637290 0.543796460 0.474285730 H14 H 0.518102620 0.801208630 0.451900860 #END data_TH5_01228 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 17.7609 _cell_length_b 10.1975 _cell_length_c 17.2303 _cell_angle_alpha 90.0 _cell_angle_beta 103.9867 _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 0.202078910 0.536701190 0.864788510 C2 C 0.187604370 0.304854490 0.652871720 C3 C 0.181993460 0.416660020 0.991567710 C4 C 0.206865220 0.318568860 1.048992760 C5 C 0.254279490 0.380356020 0.783697360 C6 C 0.270810860 0.239980280 1.045825230 C7 C 0.123660090 0.383445430 0.656037280 C8 C 0.309949970 0.259397970 0.985228060 C9 C 0.276492000 0.615787760 0.871500190 C10 C 0.125242900 0.460887060 0.723590880 C11 C 0.320423860 0.391255700 0.858925160 C12 C 0.285014080 0.356427140 0.928789770 C13 C 0.357300760 0.807814040 0.885241950 C14 C 0.220953800 0.435159520 0.931964020 C15 C 0.284577510 0.750284970 0.879898470 C16 C 0.190218970 0.459086710 0.786869680 C17 C 0.253201870 0.303621450 0.717255360 C18 C 0.412532920 0.593030980 0.873551380 C19 C 0.340553020 0.537058140 0.868323970 C20 C 0.421245290 0.729227750 0.882068860 C21 C 0.507534540 0.923481470 0.896094250 C22 C 0.437485410 1.009569860 0.899567340 C23 C 0.051946390 0.309320080 0.521324710 C24 C 0.121992950 0.223216280 0.517859900 C25 C 0.259266760 0.116097000 1.166293590 C26 C 0.189212900 0.202181010 1.169759630 N1 N 0.169664500 0.295810840 1.110306060 N2 N 0.293534830 0.143572290 1.104169690 N3 N 0.368623030 0.942849810 0.893756060 N4 N 0.492492540 0.790616460 0.887606150 N5 N 0.059638180 0.381631420 0.590631710 N6 N 0.183509270 0.229399270 0.584496470 O1 O 0.442676230 1.127191340 0.906864510 O2 O 0.571086420 0.969379400 0.900512230 O3 O -0.005579740 0.313044000 0.467076990 O4 O 0.122820870 0.155192600 0.460730060 O5 O 0.282408470 0.030608140 1.214641840 O6 O 0.153985180 0.188403080 1.220990760 H1 H 0.152356160 0.597809880 0.867249320 H2 H 0.132429240 0.476962330 0.994559900 H3 H 0.359384480 0.198023460 0.983314350 H4 H 0.075434800 0.521373660 0.725439770 H5 H 0.370143870 0.330144420 0.856458280 H6 H 0.235449130 0.812003810 0.882418050 H7 H 0.302396370 0.242439340 0.714200310 H8 H 0.462404410 0.533080760 0.871157050 H9 H 0.013022310 0.437889340 0.592050510 H10 H 0.229244380 0.172143100 0.581346670 H11 H 0.539205250 0.735139490 0.885409820 H12 H 0.322980430 1.000873710 0.896132470 H13 H 0.123386330 0.351776440 1.113362020 H14 H 0.339616360 0.086044730 1.102657250 #END data_TH5_01229 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.4998 _cell_length_b 26.3745 _cell_length_c 12.509 _cell_angle_alpha 90.0 _cell_angle_beta 81.3744 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.374927470 1.133242530 0.161951950 C2 C 0.185284390 1.165772250 0.038006810 C3 C 0.408046800 1.192408830 0.312719580 C4 C 0.390008880 1.212377840 0.416949820 C5 C 0.248647740 1.132434170 0.173193410 C6 C 0.327497830 1.198126800 0.480283280 C7 C 0.247794580 1.180021710 -0.025328540 C8 C 0.282958490 1.163893160 0.439451530 C9 C 0.370126980 1.076224680 0.183710940 C10 C 0.311062040 1.170351850 0.011107450 C11 C 0.259236680 1.106867950 0.279163090 C12 C 0.301161230 1.144368360 0.336495550 C13 C 0.407191550 0.989137690 0.174994850 C14 C 0.363785950 1.158644390 0.273048480 C15 C 0.419761820 1.040177040 0.147721440 C16 C 0.311270940 1.146710440 0.109744970 C17 C 0.185973400 1.141836390 0.137846040 C18 C 0.294673080 1.011658830 0.274442820 C19 C 0.307501860 1.061947270 0.247155590 C20 C 0.344678950 0.974885820 0.238321590 C21 C 0.379961380 0.884453690 0.232311790 C22 C 0.448440200 0.900065780 0.162936790 C23 C 0.185406940 1.215042870 -0.167652300 C24 C 0.116928150 1.199437160 -0.098265440 C25 C 0.351592580 1.252858990 0.631565310 C26 C 0.420068450 1.268473540 0.562182450 N1 N 0.432731720 1.246538410 0.460811880 N2 N 0.311638970 1.218933120 0.583497000 N3 N 0.455462010 0.951297990 0.140836260 N4 N 0.334364450 0.923689800 0.263506300 N5 N 0.244659760 1.203737120 -0.124092880 N6 N 0.123569600 1.176130030 -0.001408550 O1 O 0.492764820 0.869508090 0.130304950 O2 O 0.367241040 0.840890900 0.257492720 O3 O 0.186940480 1.235717760 -0.254081390 O4 O 0.061409880 1.207116060 -0.126879980 O5 O 0.334239410 1.269246070 0.721674600 O6 O 0.459761760 1.297873720 0.594482080 H1 H 0.423533510 1.144323520 0.112703180 H2 H 0.456558930 1.203686770 0.264356220 H3 H 0.234688780 1.153109800 0.489140250 H4 H 0.359159670 1.181537670 -0.038542140 H5 H 0.210627850 1.095788080 0.328405430 H6 H 0.468324340 1.050808700 0.098659130 H7 H 0.137291240 1.130957210 0.186249720 H8 H 0.246451800 1.000225460 0.323422930 H9 H 0.289381180 1.214245590 -0.170726010 H10 H 0.078009330 1.166061730 0.043436460 H11 H 0.289469490 0.912821080 0.309182970 H12 H 0.500848260 0.961012170 0.095040910 H13 H 0.478042060 1.257191750 0.416024060 H14 H 0.266671050 1.209000040 0.630185110 #END data_TH5_01230 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.0643 _cell_length_b 10.8433 _cell_length_c 41.1459 _cell_angle_alpha 90.0 _cell_angle_beta 125.1447 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.360257360 0.570401510 0.862781900 C2 C 0.678500560 0.740378400 0.977573150 C3 C 0.376052340 0.330977390 0.860428630 C4 C 0.318673770 0.217186420 0.868743750 C5 C 0.368921000 0.629576400 0.920975010 C6 C 0.197720500 0.213219740 0.886307370 C7 C 0.799450620 0.744349540 0.960009400 C8 C 0.134025880 0.323039520 0.895575330 C9 C 0.124130480 0.633679230 0.837656130 C10 C 0.703949350 0.690465880 0.922671770 C11 C 0.136408970 0.563061520 0.895287580 C12 C 0.191356950 0.434948120 0.887269610 C13 C -0.191637370 0.744676810 0.782016710 C14 C 0.312524730 0.438921930 0.869673510 C15 C 0.028067300 0.690688490 0.801289190 C16 C 0.490091770 0.633551920 0.903379840 C17 C 0.461915240 0.682521810 0.957818160 C18 C -0.213954750 0.682764090 0.836435880 C19 C 0.002960840 0.629709780 0.855252020 C20 C -0.312584680 0.740718270 0.799581290 C21 C -0.643738030 0.854932370 0.743050190 C22 C -0.511241800 0.859272670 0.723809640 C23 C 1.124198430 0.858772650 1.017523980 C24 C 0.991710340 0.854412480 1.036766340 C25 C 0.198459650 -0.015526240 0.886181970 C26 C 0.330975640 -0.011180650 0.866944600 N1 N 0.378570660 0.105681100 0.860034560 N2 N 0.144271690 0.097996300 0.894058290 N3 N -0.296349340 0.803282310 0.745331880 N4 N -0.530638460 0.795618000 0.779357900 N5 N 1.014348150 0.802857760 0.980724990 N6 N 0.780043080 0.795174820 1.014746780 O1 O -0.590403320 0.908325020 0.692106610 O2 O -0.833299370 0.900349290 0.727373400 O3 O 1.311083550 0.907770810 1.033600760 O4 O 1.068228130 0.899764400 1.068876490 O5 O 0.146004190 -0.111710610 0.893808090 O6 O 0.388945060 -0.103744560 0.858547080 H1 H 0.454309730 0.573488890 0.849125410 H2 H 0.469705170 0.333027450 0.846827010 H3 H 0.040428330 0.318947160 0.909167810 H4 H 0.799007850 0.694046740 0.909336900 H5 H 0.042369610 0.559979920 0.908946450 H6 H 0.120240750 0.694263880 0.787436060 H7 H 0.369707790 0.679963280 0.971674650 H8 H -0.309032530 0.680212260 0.849776950 H9 H 1.103733460 0.806463500 0.968415340 H10 H 0.694749850 0.793036140 1.027805040 H11 H -0.620076190 0.793490010 0.791671990 H12 H -0.211093770 0.806884720 0.732280480 H13 H 0.465987170 0.107075810 0.847350630 H14 H 0.056976430 0.093660420 0.906736560 #END data_TH5_01231 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.0986 _cell_length_b 19.7503 _cell_length_c 32.4303 _cell_angle_alpha 90.0 _cell_angle_beta 133.9761 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.969101910 0.818650400 0.633924670 C2 C 0.638753940 0.938922130 0.614629510 C3 C 0.966526750 0.688485590 0.645775930 C4 C 0.883922790 0.627667500 0.622578800 C5 C 0.710350050 0.862863140 0.578527030 C6 C 0.731946290 0.627459460 0.568937470 C7 C 0.790729660 0.939132510 0.668269930 C8 C 0.662413540 0.688069400 0.538438090 C9 C 0.954164750 0.844537580 0.585816140 C10 C 0.902969840 0.900884870 0.676940200 C11 C 0.687835830 0.818266150 0.534649910 C12 C 0.744768250 0.747867500 0.561649230 C13 C 1.038707670 0.888926970 0.542480410 C14 C 0.897020490 0.748075690 0.615387010 C15 C 1.072075050 0.866646660 0.591155620 C16 C 0.862599830 0.863072480 0.632264740 C17 C 0.598853030 0.900465170 0.569600490 C18 C 0.767965710 0.866237860 0.483818860 C19 C 0.801912800 0.844331690 0.532077920 C20 C 0.886731010 0.888723620 0.488839780 C21 C 0.966764050 0.934461500 0.441659410 C22 C 1.133247300 0.934686550 0.500420770 C23 C 0.724049330 1.017554840 0.707990730 C24 C 0.557560550 1.017319490 0.649230460 C25 C 0.711317810 0.503338600 0.573848080 C26 C 0.877798310 0.503567440 0.632612190 N1 N 0.948502310 0.566205610 0.651417960 N2 N 0.654102540 0.565802360 0.547508020 N3 N 1.153213970 0.911716890 0.545483810 N4 N 0.858811220 0.911325370 0.441574210 N5 N 0.825264500 0.978117520 0.711837490 N6 N 0.530870370 0.977714800 0.607927580 O1 O 1.238637980 0.953673320 0.506473580 O2 O 0.933459870 0.953249320 0.398756320 O3 O 0.762877910 1.050036910 0.747810040 O4 O 0.457679110 1.049598680 0.640096940 O5 O 0.636430140 0.451999100 0.552460890 O6 O 0.941606650 0.452419670 0.660186250 H1 H 1.087274040 0.818813920 0.675634880 H2 H 1.084114550 0.688092090 0.687332460 H3 H 0.544706940 0.687353750 0.496947950 H4 H 1.020284620 0.901396300 0.718630640 H5 H 0.569660750 0.818106440 0.492941190 H6 H 1.190111620 0.867008460 0.632480110 H7 H 0.480877340 0.900655300 0.528242140 H8 H 0.650708370 0.866285740 0.442096010 H9 H 0.934538530 0.978775150 0.750811000 H10 H 0.420647950 0.978063980 0.569430760 H11 H 0.749626000 0.911469700 0.402551040 H12 H 1.263521170 0.912162740 0.583933330 H13 H 1.058155540 0.565559290 0.690205930 H14 H 0.544267810 0.564853460 0.508820940 #END data_TH5_01232 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 54.0197 _cell_length_b 12.2628 _cell_length_c 21.7753 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.405830810 0.715454230 0.337218080 C2 C 0.436795570 0.859580080 0.174120090 C3 C 0.378743880 0.541575830 0.323686690 C4 C 0.377215960 0.433375520 0.303348020 C5 C 0.435925000 0.723105160 0.253437020 C6 C 0.397953620 0.382756850 0.277173630 C7 C 0.416058650 0.910201240 0.200295030 C8 C 0.420240580 0.440286490 0.271308820 C9 C 0.427937290 0.710329290 0.380945170 C10 C 0.405230040 0.866745460 0.253401930 C11 C 0.444210420 0.621774610 0.288776180 C12 C 0.421586820 0.547050120 0.291499840 C13 C 0.450685970 0.738255360 0.474597750 C14 C 0.400811820 0.597759550 0.317722690 C15 C 0.428844950 0.749484020 0.440463400 C16 C 0.415150240 0.773816100 0.279658550 C17 C 0.446726850 0.765449410 0.201024140 C18 C 0.470342520 0.648206130 0.388086480 C19 C 0.448712860 0.659622740 0.354722970 C20 C 0.471424190 0.687643920 0.448422460 C21 C 0.495842310 0.714048900 0.543733320 C22 C 0.473124740 0.769495100 0.572406450 C23 C 0.415988840 1.053260830 0.119769110 C24 C 0.438704240 0.997800880 0.091091800 C25 C 0.374599870 0.210955000 0.261114630 C26 C 0.351881990 0.266408840 0.289783230 N1 N 0.355424850 0.373077130 0.308269130 N2 N 0.395596250 0.275022040 0.257564770 N3 N 0.452589520 0.776271360 0.534756050 N4 N 0.492762910 0.678233040 0.484049610 N5 N 0.406796640 1.003672660 0.171994720 N6 N 0.446968080 0.905618500 0.121293460 O1 O 0.473336150 0.804496210 0.624221310 O2 O 0.514978340 0.702840120 0.571663940 O3 O 0.406908180 1.134444510 0.097953370 O4 O 0.448546550 1.032771280 0.045380100 O5 O 0.374009640 0.117922940 0.243041100 O6 O 0.332363920 0.219581090 0.295588830 H1 H 0.389706020 0.754816550 0.357570010 H2 H 0.362582280 0.580002480 0.343884180 H3 H 0.436184750 0.400345780 0.250979800 H4 H 0.389180900 0.906558390 0.273297540 H5 H 0.460335370 0.582418880 0.268420970 H6 H 0.412895900 0.788791660 0.461157210 H7 H 0.462784350 0.726894520 0.180397650 H8 H 0.486500930 0.609157530 0.368254700 H9 H 0.391828330 1.041133610 0.190373230 H10 H 0.461948370 0.869963040 0.101865950 H11 H 0.507888990 0.641865450 0.465769620 H12 H 0.437765000 0.813012340 0.554277320 H13 H 0.340291930 0.408546490 0.327066760 H14 H 0.410414590 0.237379460 0.238566190 #END data_TH5_01233 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 15.3679 _cell_length_b 12.4453 _cell_length_c 33.5485 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.477015270 0.455503390 0.655985670 C2 C 0.229317520 0.528074630 0.602423710 C3 C 0.560590750 0.288257910 0.629453410 C4 C 0.599721960 0.236626920 0.596951770 C5 C 0.385835580 0.526613240 0.602387840 C6 C 0.600029480 0.285882130 0.559373990 C7 C 0.229009130 0.478823420 0.640001740 C8 C 0.561203900 0.386818020 0.554258320 C9 C 0.523495090 0.564094830 0.655932020 C10 C 0.307776250 0.453408800 0.658809760 C11 C 0.477583240 0.546661290 0.586439860 C12 C 0.522724700 0.437209560 0.586495540 C13 C 0.602659060 0.713946320 0.683057130 C14 C 0.522418180 0.387866260 0.624141420 C15 C 0.562589170 0.613753490 0.688170380 C16 C 0.385526870 0.477270600 0.640033370 C17 C 0.308393180 0.551967200 0.583613060 C18 C 0.563196900 0.712321120 0.612977750 C19 C 0.523800650 0.613441580 0.618286660 C20 C 0.602961670 0.763205520 0.645480290 C21 C 0.684583880 0.919966240 0.671680100 C22 C 0.684249640 0.866006670 0.712844240 C23 C 0.067658170 0.478046500 0.641801400 C24 C 0.067995850 0.531991040 0.600633930 C25 C 0.679703880 0.132278350 0.529586210 C26 C 0.679360790 0.078317400 0.570750580 N1 N 0.639092050 0.136195910 0.600674740 N2 N 0.639686690 0.231608460 0.527881320 N3 N 0.642990900 0.767455440 0.714550080 N4 N 0.643574050 0.862879690 0.641758340 N5 N 0.148841270 0.456515250 0.657610320 N6 N 0.149438570 0.551929980 0.584818330 O1 O 0.717804860 0.907291250 0.741550690 O2 O 0.718430810 1.006195560 0.666090870 O3 O 0.000899900 0.456237260 0.658954920 O4 O 0.001519240 0.555112370 0.583487540 O5 O 0.712717630 0.090347320 0.500876710 O6 O 0.712080860 -0.008575440 0.576335770 H1 H 0.476774110 0.417205360 0.685205320 H2 H 0.560710960 0.249434410 0.658417860 H3 H 0.561796590 0.424248660 0.525043850 H4 H 0.306816360 0.415286330 0.687898810 H5 H 0.477817430 0.584960150 0.557220340 H6 H 0.562719340 0.576311100 0.717384050 H7 H 0.307910510 0.590104620 0.554524190 H8 H 0.563794300 0.751143390 0.584014240 H9 H 0.147582980 0.420963560 0.684747610 H10 H 0.148626530 0.587502920 0.557681310 H11 H 0.644321110 0.899442190 0.614802430 H12 H 0.643291280 0.732880310 0.741866230 H13 H 0.639370700 0.099617090 0.627629470 H14 H 0.640419020 0.266171520 0.500564730 #END data_TH5_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 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 10.5717 _cell_length_b 21.9149 _cell_length_c 50.21 _cell_angle_alpha 90.0 _cell_angle_beta 36.4205 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.164719870 0.604106340 0.919965500 C2 C 0.542317480 0.605817840 0.927569410 C3 C 0.108221310 0.707559160 0.905076240 C4 C 0.200711560 0.757694270 0.876509480 C5 C 0.503832720 0.607906190 0.886433200 C6 C 0.422602720 0.761204760 0.836130190 C7 C 0.320429170 0.602305170 0.967948430 C8 C 0.552235550 0.714584870 0.824276150 C9 C 0.257824130 0.550649940 0.888473940 C10 C 0.189857310 0.601600120 0.967436180 C11 C 0.575378190 0.610603030 0.845235130 C12 C 0.459634200 0.665267140 0.852666940 C13 C 0.256185250 0.456778140 0.863923260 C14 C 0.237341650 0.661749720 0.893118780 C15 C 0.146052770 0.502357420 0.896494290 C16 C 0.281542960 0.604388680 0.926885230 C17 C 0.633876590 0.608627930 0.886634030 C18 C 0.590064140 0.509377560 0.815696360 C19 C 0.480117780 0.554165250 0.848022190 C20 C 0.478077010 0.460285930 0.823545360 C21 C 0.486769760 0.363694420 0.796347510 C22 C 0.243697690 0.359850660 0.840580450 C23 C 0.349716280 0.599974400 1.012240320 C24 C 0.592788650 0.603828120 0.968006320 C25 C 0.395233400 0.860275660 0.817126400 C26 C 0.152161040 0.856432330 0.861362110 N1 N 0.077911710 0.805104190 0.886959150 N2 N 0.507744660 0.811905370 0.808739390 N3 N 0.151272020 0.407139730 0.870310050 N4 N 0.581111030 0.413933740 0.792092690 N5 N 0.236238780 0.599593600 1.007881810 N6 N 0.666066560 0.606392650 0.929662170 O1 O 0.141663120 0.318294140 0.848571700 O2 O 0.587235350 0.325346070 0.767484830 O3 O 0.264928940 0.597468220 1.048159070 O4 O 0.710510010 0.604540230 0.967072740 O5 O 0.480819340 0.902723660 0.791654100 O6 O 0.035235560 0.895681360 0.872746450 H1 H -0.007815700 0.601375770 0.951363770 H2 H -0.063715770 0.705282300 0.936257090 H3 H 0.723833240 0.717745070 0.792942410 H4 H 0.018268510 0.598873440 0.998883550 H5 H 0.747915580 0.613333040 0.813838650 H6 H -0.025724460 0.499209830 0.927638390 H7 H 0.805822230 0.611334730 0.855565390 H8 H 0.761824810 0.511660460 0.784326890 H9 H 0.076261630 0.597040360 1.037312790 H10 H 0.826555580 0.608917460 0.900774780 H11 H 0.741333280 0.415846020 0.762771000 H12 H -0.008973800 0.403982100 0.899307230 H13 H -0.082564820 0.803209650 0.916011660 H14 H 0.667735120 0.815078140 0.779471060 #END data_TH5_01235 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 22.5006 _cell_length_b 9.8346 _cell_length_c 16.938 _cell_angle_alpha 90.0 _cell_angle_beta 102.4472 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.448058950 1.061092790 0.357471530 C2 C 0.404062190 0.650226540 0.411485230 C3 C 0.562482000 1.120512230 0.370455200 C4 C 0.616728380 1.094776720 0.345135140 C5 C 0.433296710 0.819599190 0.324679590 C6 C 0.618366480 0.995009180 0.286533470 C7 C 0.402421820 0.749992970 0.470085610 C8 C 0.565760560 0.920870220 0.253192550 C9 C 0.403834800 1.089826920 0.277168470 C10 C 0.416342730 0.885378700 0.455675100 C11 C 0.451090170 0.876450030 0.249016920 C12 C 0.512414090 0.946918270 0.278529580 C13 C 0.327088260 1.211153070 0.182429220 C14 C 0.510772730 1.046868080 0.337235980 C15 C 0.364968830 1.199866420 0.259504320 C16 C 0.431654870 0.919545640 0.383386590 C17 C 0.419623910 0.685737170 0.338409730 C18 C 0.368241110 1.000222950 0.142243130 C19 C 0.405473950 0.989876650 0.218461340 C20 C 0.328722890 1.111381690 0.123829180 C21 C 0.249697160 1.231778780 0.023430070 C22 C 0.247904920 1.341071500 0.087624860 C23 C 0.372197290 0.580080650 0.562298880 C24 C 0.373999720 0.470786590 0.498106680 C25 C 0.727664660 1.039694880 0.291951070 C26 C 0.725871310 1.148978860 0.356151710 N1 N 0.670133270 1.166054310 0.376666140 N2 N 0.673307150 0.972789730 0.263147980 N3 N 0.287083940 1.319979170 0.161478050 N4 N 0.290248890 1.126703970 0.047961960 N5 N 0.386707560 0.710098060 0.541898230 N6 N 0.389879900 0.516839360 0.428378760 O1 O 0.214492660 1.438275530 0.074064170 O2 O 0.217786050 1.237942690 -0.043615870 O3 O 0.358991330 0.553486330 0.625955840 O4 O 0.362302830 0.353133920 0.508287280 O5 O 0.773514520 1.014561290 0.268615730 O6 O 0.770228620 1.214884210 0.386310380 H1 H 0.446783980 1.138667300 0.403039180 H2 H 0.561701110 1.197966770 0.415853760 H3 H 0.567517160 0.843858870 0.207866520 H4 H 0.414940270 0.961827580 0.501439280 H5 H 0.452363370 0.798868120 0.203452890 H6 H 0.363350110 1.277659450 0.304431340 H7 H 0.420756320 0.607726610 0.293444710 H8 H 0.369152610 0.923546550 0.096444850 H9 H 0.385326870 0.781022850 0.584788190 H10 H 0.390873110 0.443673330 0.386635870 H11 H 0.290922660 1.055464050 0.005015880 H12 H 0.285391560 1.392826760 0.203169520 H13 H 0.669655030 1.238403230 0.419045900 H14 H 0.675193740 0.901059690 0.220884780 #END data_TH5_01236 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.3446 _cell_length_b 21.5291 _cell_length_c 18.9856 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.138805220 0.221178290 0.329800660 C2 C 0.309402910 0.138384460 0.503876020 C3 C 0.118835770 0.341528160 0.329291370 C4 C 0.170249780 0.399553540 0.328971160 C5 C 0.303839810 0.193799980 0.393919740 C6 C 0.283638090 0.403091140 0.328794550 C7 C 0.196015950 0.134844650 0.504051990 C8 C 0.345730720 0.348607190 0.328940180 C9 C 0.189817080 0.189798160 0.265643160 C10 C 0.136403740 0.161015150 0.448697530 C11 C 0.348655070 0.227724740 0.329474520 C12 C 0.294329400 0.291530300 0.329259340 C13 C 0.194845780 0.133615710 0.156175670 C14 C 0.180736120 0.287986340 0.329434830 C15 C 0.135609310 0.160177390 0.211461250 C16 C 0.190247730 0.190255190 0.394096720 C17 C 0.363301640 0.168097350 0.448344780 C18 C 0.362502240 0.167249620 0.211110770 C19 C 0.303410810 0.193339930 0.265467170 C20 C 0.308233920 0.137149190 0.156001040 C21 C 0.318723440 0.079410210 0.043153800 C22 C 0.194511770 0.075537490 0.043346430 C23 C 0.196444640 0.077545300 0.617393750 C24 C 0.320656920 0.081428060 0.617204310 C25 C 0.278135500 0.518257890 0.328329860 C26 C 0.153922890 0.514382500 0.328529030 N1 N 0.111705980 0.454934840 0.328824790 N2 N 0.331354280 0.461788020 0.328483970 N3 N 0.144233610 0.103234450 0.100290820 N4 N 0.363883870 0.110077340 0.099954050 N5 N 0.145783440 0.104855600 0.560352310 N6 N 0.365429290 0.111707790 0.560008420 O1 O 0.144868150 0.050010530 -0.003165590 O2 O 0.372560230 0.057119440 -0.003524720 O3 O 0.147114790 0.052331270 0.664264970 O4 O 0.374811040 0.059455750 0.663921800 O5 O 0.325371930 0.567356510 0.328078730 O6 O 0.097673110 0.560252420 0.328451140 H1 H 0.050637840 0.218426060 0.329938920 H2 H 0.031012530 0.339303180 0.329423650 H3 H 0.433456440 0.351859730 0.328802780 H4 H 0.048655330 0.158021510 0.449341570 H5 H 0.436822740 0.230474060 0.329340910 H6 H 0.047857030 0.157183410 0.211092490 H7 H 0.451102390 0.170579690 0.448713770 H8 H 0.450299960 0.169725520 0.210472360 H9 H 0.063940300 0.101930240 0.561205300 H10 H 0.447347450 0.113899420 0.560609380 H11 H 0.445797720 0.112259150 0.099100450 H12 H 0.062385270 0.100306330 0.099694160 H13 H 0.029754670 0.453119790 0.328960120 H14 H 0.413165200 0.465082970 0.328355900 #END data_TH5_01237 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 18.7908 _cell_length_b 15.569 _cell_length_c 19.3544 _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 0.309839190 0.748625820 0.677971430 C2 C 0.156353740 0.740076040 0.842976560 C3 C 0.405669320 0.628005600 0.674315030 C4 C 0.420460410 0.539986610 0.669607200 C5 C 0.202924790 0.692089640 0.733835230 C6 C 0.364626200 0.480683500 0.663979320 C7 C 0.212185690 0.799380940 0.848603820 C8 C 0.293942680 0.509337130 0.663055560 C9 C 0.263807070 0.763130050 0.613906200 C10 C 0.263641390 0.804894670 0.796391320 C11 C 0.206505320 0.638873090 0.667556540 C12 C 0.279819210 0.596322010 0.667729480 C13 C 0.225594990 0.830869060 0.508544450 C14 C 0.335754420 0.655732410 0.673366110 C15 C 0.272784330 0.826366060 0.564485670 C16 C 0.258858720 0.751500220 0.739473290 C17 C 0.151915540 0.686221480 0.785130090 C18 C 0.161053870 0.707705920 0.553227220 C19 C 0.207870080 0.703721840 0.608269120 C20 C 0.169757880 0.771570310 0.502918650 C21 C 0.127762080 0.838611580 0.394048240 C22 C 0.188927700 0.903572730 0.400212390 C23 C 0.166785100 0.851633550 0.961361190 C24 C 0.105626160 0.786660970 0.955199780 C25 C 0.449325560 0.358597900 0.659862370 C26 C 0.510489530 0.423561830 0.666033070 N1 N 0.489955310 0.508623930 0.670332720 N2 N 0.381797230 0.393745380 0.659432020 N3 N 0.232248270 0.893314690 0.457315480 N4 N 0.124081710 0.778445980 0.446419010 N5 N 0.214510550 0.851675450 0.907039220 N6 N 0.106353150 0.736799400 0.896135670 O1 O 0.198163880 0.959486260 0.357937420 O2 O 0.086048540 0.840396030 0.346631660 O3 O 0.172409820 0.899113040 1.010371690 O4 O 0.060302770 0.780002550 0.999080820 O5 O 0.459919650 0.282292070 0.655722600 O6 O 0.572041360 0.401379240 0.667041470 H1 H 0.353253110 0.794739700 0.682348470 H2 H 0.449281080 0.673380150 0.678652080 H3 H 0.251111620 0.462897060 0.658683120 H4 H 0.306648220 0.851022160 0.801251430 H5 H 0.163089020 0.592761810 0.663184130 H6 H 0.315832740 0.872581950 0.568355650 H7 H 0.108478570 0.640536370 0.781275480 H8 H 0.117653490 0.662114950 0.548387930 H9 H 0.254518550 0.894821550 0.911823460 H10 H 0.065727910 0.694288160 0.892794570 H11 H 0.083508920 0.736071160 0.441656160 H12 H 0.272313970 0.936589610 0.460682610 H13 H 0.530836280 0.550680670 0.674382520 H14 H 0.342039990 0.350152830 0.655345540 #END data_TH5_01238 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 13.2365 _cell_length_b 20.2628 _cell_length_c 17.1999 _cell_angle_alpha 90.0 _cell_angle_beta 51.2672 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.312075780 1.298941450 0.664348620 C2 C 0.461920620 1.312371510 0.825241760 C3 C 0.117615900 1.219700030 0.734398930 C4 C -0.010625890 1.202910750 0.814006030 C5 C 0.304288180 1.337794900 0.802622020 C6 C -0.080744350 1.240581150 0.901631140 C7 C 0.532041720 1.274703280 0.737615760 C8 C -0.022693170 1.295078790 0.909741870 C9 C 0.298238590 1.371172840 0.646753050 C10 C 0.487686890 1.268649230 0.682310970 C11 C 0.182307750 1.368658720 0.826517960 C12 C 0.103921870 1.311301450 0.830816240 C13 C 0.325406350 1.467290820 0.553229880 C14 C 0.174166170 1.273563750 0.743031970 C15 C 0.346768090 1.399986490 0.556570870 C16 C 0.374534110 1.300057310 0.714838880 C17 C 0.347369840 1.344027990 0.857657540 C18 C 0.206472240 1.475368250 0.731907840 C19 C 0.227997470 1.408912300 0.734535820 C20 C 0.255296170 1.504962540 0.640852990 C21 C 0.280005350 1.605798600 0.548555680 C22 C 0.356812060 1.564531370 0.452567750 C23 C 0.697824240 1.246746300 0.756818850 C24 C 0.621001990 1.288005920 0.852816000 C25 C -0.274492790 1.169504540 0.978901860 C26 C -0.197677090 1.128234960 0.882914790 N1 N -0.072211450 1.149115400 0.809198020 N2 N -0.208040170 1.222087010 0.978940490 N3 N 0.372180240 1.498762990 0.464316540 N4 N 0.236370410 1.571739250 0.634055340 N5 N 0.645458330 1.244071990 0.708163050 N6 N 0.509630820 1.317045050 0.877901400 O1 O 0.400395590 1.588237210 0.372744570 O2 O 0.259581010 1.663881500 0.548703540 O3 O 0.796905720 1.218764430 0.726479540 O4 O 0.656071850 1.294391950 0.902461080 O5 O -0.385099270 1.156594070 1.049077020 O6 O -0.244281150 1.080937200 0.873123360 H1 H 0.366600930 1.269650470 0.596213360 H2 H 0.171043350 1.190215110 0.666892970 H3 H -0.077822570 1.323913110 0.977900390 H4 H 0.542692150 1.239370920 0.614584960 H5 H 0.127790170 1.397948980 0.894653820 H6 H 0.401166520 1.371266760 0.488309980 H7 H 0.293817520 1.373072910 0.925592250 H8 H 0.152326260 1.504972740 0.799306800 H9 H 0.697141050 1.216704880 0.645032860 H10 H 0.460033310 1.344077060 0.941331090 H11 H 0.185916540 1.599579560 0.696711210 H12 H 0.422998020 1.472196880 0.400419430 H13 H -0.022794780 1.121437900 0.746396930 H14 H -0.259899200 1.248819470 1.042689080 #END data_TH5_01239 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.3674 _cell_length_b 16.7432 _cell_length_c 21.013 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.329654620 0.065735140 0.709680940 C2 C 0.446747270 -0.162088560 0.683121800 C3 C 0.210337370 0.102135760 0.633107340 C4 C 0.132836920 0.082677300 0.609394380 C5 C 0.336154380 -0.079597960 0.720045610 C6 C 0.092026050 0.014659980 0.631816120 C7 C 0.487559710 -0.094072120 0.660702110 C8 C 0.128673920 -0.033971150 0.677972650 C9 C 0.313891790 0.068244120 0.781355890 C10 C 0.452241050 -0.018401530 0.668086420 C11 C 0.254126160 -0.060146310 0.751177180 C12 C 0.205179920 -0.014330900 0.701116830 C13 C 0.316535940 0.121781980 0.887565770 C14 C 0.246063840 0.053810260 0.678655480 C15 C 0.335608870 0.128799320 0.822797970 C16 C 0.377039500 -0.011458640 0.697584070 C17 C 0.370572570 -0.154508650 0.712951480 C18 C 0.253953550 -0.007308160 0.867666490 C19 C 0.273009750 0.000102560 0.803818970 C20 C 0.275730370 0.053762740 0.909988650 C21 C 0.276537590 0.105768320 1.020513870 C22 C 0.321240990 0.180279170 0.995950920 C23 C 0.603475850 -0.175917150 0.621604960 C24 C 0.558763380 -0.250428350 0.646159910 C25 C -0.026585190 0.041219040 0.561458500 C26 C 0.018124520 0.115725890 0.536892680 N1 N 0.094093260 0.129333290 0.563461950 N2 N 0.015037350 -0.002426010 0.606894760 N3 N 0.337026970 0.181057470 0.931349790 N4 N 0.257983170 0.049292410 0.974786590 N5 N 0.563207020 -0.104408720 0.631328840 N6 N 0.484151420 -0.236164850 0.674763710 O1 O 0.341002920 0.234130040 1.030916180 O2 O 0.259044020 0.097550110 1.075940470 O3 O 0.669164890 -0.180012890 0.595681550 O4 O 0.587196330 -0.316602150 0.640686950 O5 O -0.093371810 0.022476330 0.542185160 O6 O -0.011409160 0.159053110 0.497147870 H1 H 0.361389990 0.118622500 0.692246780 H2 H 0.241407190 0.154922880 0.615433170 H3 H 0.096561150 -0.086491320 0.695009240 H4 H 0.484342560 0.033870250 0.650559050 H5 H 0.222396030 -0.113037290 0.768610150 H6 H 0.367209260 0.181700470 0.805929040 H7 H 0.339490370 -0.207541250 0.730139350 H8 H 0.222378990 -0.059716470 0.885513150 H9 H 0.593412410 -0.055837410 0.614897190 H10 H 0.455408950 -0.285828010 0.690707990 H11 H 0.228530290 0.000530500 0.991682410 H12 H 0.366517310 0.230528920 0.915862030 H13 H 0.122819110 0.178635680 0.546804210 H14 H -0.015183320 -0.051353000 0.622624780 #END data_TH5_01240 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 31.1858 _cell_length_b 9.5882 _cell_length_c 13.3097 _cell_angle_alpha 90.0 _cell_angle_beta 132.2424 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.444850360 0.900093270 0.731193080 C2 C 0.533782280 0.507135890 0.897684090 C3 C 0.439988440 1.013848380 0.546181440 C4 C 0.422147430 1.002645210 0.417774780 C5 C 0.451505560 0.647043630 0.721867280 C6 C 0.393053310 0.882683510 0.339116130 C7 C 0.562875750 0.627094980 0.976345030 C8 C 0.381771420 0.773798070 0.388783480 C9 C 0.388170810 0.874415210 0.698321690 C10 C 0.535965610 0.757741260 0.927099810 C11 C 0.391005910 0.678076840 0.585619620 C12 C 0.399533240 0.785711080 0.515625350 C13 C 0.312419470 0.917409990 0.699158150 C14 C 0.428678900 0.905890870 0.594425010 C15 C 0.365164540 0.955719650 0.738067760 C16 C 0.480652070 0.767220220 0.800668730 C17 C 0.477746460 0.517691460 0.769693570 C18 C 0.306949090 0.715665750 0.580682870 C19 C 0.359024850 0.754233690 0.619524930 C20 C 0.283327140 0.797443700 0.620507910 C21 C 0.203880650 0.836155440 0.617675740 C22 C 0.235751090 0.967570600 0.703837850 C23 C 0.649042080 0.488490540 1.161268950 C24 C 0.617172980 0.357079700 1.075092560 C25 C 0.384974720 0.976783830 0.153364800 C26 C 0.416850350 1.108192540 0.239537140 N1 N 0.432459770 1.108371480 0.364359070 N2 N 0.376101480 0.875988880 0.211987120 N3 N 0.287335900 0.995660320 0.736475420 N4 N 0.230980860 0.763264370 0.584122330 N5 N 0.618560520 0.611717210 1.103056410 N6 N 0.562200720 0.379339050 0.950685180 O1 O 0.216796080 1.040657710 0.740114360 O2 O 0.158369300 0.799773470 0.582149860 O3 O 0.697320480 0.483633520 1.271981010 O4 O 0.638902940 0.242743280 1.114001160 O5 O 0.368948520 0.963245670 0.042335180 O6 O 0.427386190 1.204129830 0.200306770 H1 H 0.467473890 0.993370000 0.792358940 H2 H 0.462478760 1.107159110 0.606256960 H3 H 0.359220580 0.681380180 0.327080920 H4 H 0.558866990 0.849958660 0.988799990 H5 H 0.368385900 0.584793710 0.524462060 H6 H 0.387336610 1.048785240 0.798955970 H7 H 0.455602880 0.424183330 0.709613710 H8 H 0.284080370 0.622995740 0.519804840 H9 H 0.640113190 0.697416820 1.161025810 H10 H 0.541735720 0.291787130 0.895041250 H11 H 0.209468850 0.676922120 0.527326720 H12 H 0.307844770 1.082571840 0.793286070 H13 H 0.453434230 1.195632490 0.419999110 H14 H 0.355050390 0.790001510 0.154015540 #END data_TH5_01241 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.5865 _cell_length_b 35.0168 _cell_length_c 12.6285 _cell_angle_alpha 90.0 _cell_angle_beta 57.4875 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.097530380 0.582372270 0.986191630 C2 C 0.222654720 0.604155820 0.593971240 C3 C 0.217754440 0.552567130 1.047824340 C4 C 0.307301240 0.555883180 1.047926470 C5 C 0.199976950 0.619348800 0.793269410 C6 C 0.369787650 0.588035830 0.994480120 C7 C 0.160166120 0.572004170 0.647417030 C8 C 0.342794280 0.616905390 0.940872460 C9 C 0.043095630 0.619728560 1.048996570 C10 C 0.117426780 0.563556370 0.774685320 C11 C 0.213174990 0.641877730 0.887276080 C12 C 0.254285330 0.613402910 0.941168560 C13 C -0.095158980 0.660261190 1.194978080 C14 C 0.191684930 0.581192510 0.994713810 C15 C -0.056691430 0.623744720 1.148096190 C16 C 0.137377370 0.587138540 0.846811380 C17 C 0.242470430 0.627895230 0.667735800 C18 C 0.068340460 0.688083570 1.041141290 C19 C 0.105693500 0.651939680 0.995450970 C20 C -0.032675670 0.692414110 1.141526970 C21 C -0.172255310 0.735698000 1.289507070 C22 C -0.240704160 0.700475960 1.348057500 C23 C 0.180599040 0.554843450 0.444491370 C24 C 0.249061440 0.590062840 0.385939890 C25 C 0.491902600 0.563446750 1.046795520 C26 C 0.423455130 0.528223320 1.105334980 N1 N 0.337109690 0.527860840 1.100187850 N2 N 0.458155580 0.590144400 0.996653280 N3 N -0.195150340 0.665903140 1.294683730 N4 N -0.074111670 0.728188310 1.191137430 N5 N 0.142510160 0.549185990 0.570539120 N6 N 0.263551490 0.611469820 0.467010120 O1 O -0.328085050 0.703043560 1.434601050 O2 O -0.202605380 0.767608550 1.327286110 O3 O 0.161738470 0.533722820 0.384041670 O4 O 0.287248890 0.598281840 0.276706160 O5 O 0.569621960 0.567327790 1.045033000 O6 O 0.444153690 0.502756520 1.152332390 H1 H 0.048941850 0.557371400 1.027747820 H2 H 0.169913600 0.527561570 1.089446210 H3 H 0.391698910 0.641677800 0.899742470 H4 H 0.069161130 0.538596750 0.815138890 H5 H 0.261763890 0.666878090 0.845711220 H6 H -0.105697170 0.599041270 1.190145510 H7 H 0.290944780 0.652715340 0.625445240 H8 H 0.116072440 0.713159940 1.000434990 H9 H 0.097531530 0.525868760 0.607816650 H10 H 0.308829720 0.634586770 0.427096160 H11 H -0.029905810 0.751675400 1.153510680 H12 H -0.241190540 0.642953120 1.334244150 H13 H 0.292760300 0.504471710 1.139119030 H14 H 0.504047650 0.613194030 0.958407460 #END data_TH5_01242 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 18.6697 _cell_length_b 21.2256 _cell_length_c 7.8581 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.837750710 0.305597530 0.111402680 C2 C 0.667120970 0.441969840 0.099921390 C3 C 0.804353210 0.190016850 0.188491520 C4 C 0.764450570 0.136112970 0.148367720 C5 C 0.733881510 0.355942220 -0.020693490 C6 C 0.719046660 0.136111090 0.006287670 C7 C 0.712525600 0.441973700 0.241997870 C8 C 0.713496280 0.190013560 -0.095813730 C9 C 0.877516600 0.317830370 -0.055398800 C10 C 0.768934990 0.398596420 0.252362540 C11 C 0.753720520 0.305594850 -0.151546810 C12 C 0.753066960 0.243012540 -0.055293340 C13 C 0.978330900 0.338743830 -0.237451940 C14 C 0.798554050 0.243013980 0.087041570 C15 C 0.950200950 0.328197990 -0.074605440 C16 C 0.779367270 0.355944940 0.121641570 C17 C 0.678077010 0.398589740 -0.031947200 C18 C 0.859346620 0.328201360 -0.358910120 C19 C 0.832030500 0.317830890 -0.197735950 C20 C 0.932926970 0.338746440 -0.379530840 C21 C 1.034718720 0.360296010 -0.573835940 C22 C 1.084456380 0.360295410 -0.418193840 C23 C 0.645844580 0.530659220 0.372957960 C24 C 0.596100790 0.530651220 0.217323890 C25 C 0.681752230 0.025926080 0.062881860 C26 C 0.731486200 0.025929960 0.218533030 N1 N 0.768304410 0.081461360 0.246372320 N2 N 0.680349880 0.081457710 -0.028853760 N3 N 1.051169640 0.349434790 -0.263888880 N4 N 0.963214800 0.349442220 -0.539116320 N5 N 0.699646450 0.485958820 0.370171980 N6 N 0.611695530 0.485955110 0.094944330 O1 O 1.148101210 0.369196150 -0.430793080 O2 O 1.056928460 0.369186080 -0.716104230 O3 O 0.638143170 0.567286960 0.489054340 O4 O 0.546951250 0.567266960 0.203766760 O5 O 0.646514600 -0.019566370 0.024238910 O6 O 0.737678220 -0.019557100 0.309579010 H1 H 0.873055250 0.305600710 0.221880540 H2 H 0.839345590 0.189525590 0.298756140 H3 H 0.678190790 0.189519960 -0.205513480 H4 H 0.803774030 0.398994330 0.362903670 H5 H 0.718413350 0.305595830 -0.262019890 H6 H 0.985812920 0.328292280 0.034541840 H7 H 0.642622740 0.398985150 -0.141378810 H8 H 0.824662940 0.328300610 -0.469731850 H9 H 0.731994790 0.486532710 0.473564210 H10 H 0.578464170 0.486519730 -0.006855230 H11 H 0.931096220 0.349579690 -0.642923390 H12 H 1.084624940 0.349576240 -0.162493170 H13 H 0.800857870 0.080757350 0.349395020 H14 H 0.647334330 0.080747700 -0.131042790 #END data_TH5_01243 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 12.7187 _cell_length_b 12.1449 _cell_length_c 21.5607 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.343225950 0.274488610 0.703886150 C2 C 0.179838290 0.454824310 0.846234410 C3 C 0.373970450 0.065123820 0.722201860 C4 C 0.329677130 -0.038900970 0.732570300 C5 C 0.184374180 0.330339000 0.759501370 C6 C 0.220199730 -0.050814930 0.735960540 C7 C 0.289314130 0.466741920 0.842843300 C8 C 0.154901550 0.041283700 0.728987810 C9 C 0.287276400 0.310432400 0.644495320 C10 C 0.346449100 0.409940510 0.797411780 C11 C 0.140614080 0.252440480 0.710161040 C12 C 0.199272640 0.143650650 0.718770780 C13 C 0.270979370 0.380488680 0.540584790 C14 C 0.308947870 0.155585750 0.715373150 C15 C 0.333942180 0.351118840 0.591284980 C16 C 0.294048220 0.342275880 0.756104950 C17 C 0.127377570 0.386094340 0.804196970 C18 C 0.114874630 0.327290900 0.598070400 C19 C 0.177600510 0.298500980 0.647892160 C20 C 0.161501850 0.368582380 0.543976080 C21 C 0.139580740 0.440224310 0.437025190 C22 C 0.259508380 0.453270880 0.433311020 C23 C 0.289759670 0.595636560 0.932079030 C24 C 0.169832590 0.582573250 0.935797610 C25 C 0.236444750 -0.251839980 0.753864350 C26 C 0.356373420 -0.238787060 0.750155400 N1 N 0.391623880 -0.132745440 0.739779320 N2 N 0.179551670 -0.155824760 0.746347840 N3 N 0.313996220 0.421890170 0.485868480 N4 N 0.101921360 0.398829750 0.492438930 N5 N 0.338241070 0.535965960 0.885600470 N6 N 0.126170950 0.512887700 0.892166110 O1 O 0.302569910 0.488527230 0.387535510 O2 O 0.082731480 0.464592920 0.394340270 O3 O 0.337741680 0.654076220 0.967438480 O4 O 0.117901570 0.630118570 0.974259720 O5 O 0.195352630 -0.340043560 0.762752870 O6 O 0.415198780 -0.316113950 0.755960210 H1 H 0.428352220 0.283755430 0.701250570 H2 H 0.458813230 0.073450810 0.719654600 H3 H 0.070250570 0.031165280 0.731692710 H4 H 0.431174850 0.419736620 0.795187660 H5 H 0.055487500 0.243179890 0.712800190 H6 H 0.418615300 0.360658220 0.588181370 H7 H 0.042608910 0.377446360 0.807220080 H8 H 0.030052270 0.318398190 0.600217750 H9 H 0.417266360 0.545399620 0.883723720 H10 H 0.047084200 0.505101700 0.895189610 H11 H 0.022756930 0.390691260 0.494197880 H12 H 0.392945640 0.430960300 0.482732560 H13 H 0.470819490 -0.125428380 0.737454540 H14 H 0.100633040 -0.165718110 0.748912340 #END data_TH5_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 31.2058 _cell_length_b 12.9694 _cell_length_c 13.463 _cell_angle_alpha 90.0 _cell_angle_beta 110.2951 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.137851420 0.367385990 0.396831660 C2 C 0.005967050 0.484759750 0.376056590 C3 C 0.187603480 0.282423020 0.574588690 C4 C 0.191843320 0.204564890 0.649567330 C5 C 0.057295840 0.346460280 0.375841090 C6 C 0.156439860 0.133160600 0.634750570 C7 C 0.041369460 0.556164460 0.390869410 C8 C 0.116759070 0.139541690 0.544941590 C9 C 0.127387350 0.305075720 0.294764100 C10 C 0.084988120 0.522202760 0.398185070 C11 C 0.072329150 0.235237850 0.369409630 C12 C 0.112855460 0.216630220 0.471336380 C13 C 0.135144170 0.250356920 0.131115690 C14 C 0.148323320 0.288162300 0.486178880 C15 C 0.148937290 0.313653090 0.221044350 C16 C 0.092762600 0.417993610 0.390683270 C17 C 0.014144310 0.379315760 0.368540890 C18 C 0.078090900 0.170779110 0.191388260 C19 C 0.091918680 0.233544660 0.279917950 C20 C 0.099738750 0.178957730 0.116294470 C21 C 0.106080760 0.119205680 -0.053075410 C22 C 0.144864760 0.197423030 -0.036841290 C23 C -0.009885200 0.702065660 0.391761170 C24 C -0.048666670 0.623842720 0.375543870 C25 C 0.199636710 0.043667420 0.802490600 C26 C 0.238418310 0.121893250 0.818725900 N1 N 0.230696770 0.195322060 0.740057650 N2 N 0.162115330 0.057003200 0.711357130 N3 N 0.155716420 0.255869870 0.054400070 N4 N 0.087129560 0.117561670 0.025687300 N5 N 0.031698490 0.660297930 0.397914280 N6 N -0.036881710 0.521978630 0.369210510 O1 O 0.164335500 0.206741840 -0.099725920 O2 O 0.093245790 0.063348600 -0.129474900 O3 O -0.015593130 0.793488670 0.398579750 O4 O -0.086682930 0.650094550 0.368864490 O5 O 0.202010350 -0.024446950 0.865296730 O6 O 0.273100390 0.118958210 0.895063710 H1 H 0.165379320 0.422909890 0.408351230 H2 H 0.215210570 0.337310970 0.586808800 H3 H 0.089553350 0.083883620 0.534225890 H4 H 0.112157350 0.578114650 0.409656470 H5 H 0.044798880 0.179720210 0.357889240 H6 H 0.176380850 0.368672360 0.231764280 H7 H -0.013498450 0.324677970 0.357070200 H8 H 0.050718560 0.115257840 0.179161110 H9 H 0.056923480 0.712776940 0.408607660 H10 H -0.062786250 0.471328260 0.358518350 H11 H 0.061615250 0.065636030 0.013902150 H12 H 0.181333150 0.307072840 0.064014480 H13 H 0.256548470 0.246341140 0.751848520 H14 H 0.136837730 0.004887880 0.701743730 #END data_TH5_01245 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 42.5777 _cell_length_b 12.433 _cell_length_c 12.5887 _cell_angle_alpha 90.0 _cell_angle_beta 95.2609 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.164427810 0.459311500 0.350334320 C2 C 0.205154550 0.327353610 0.647844400 C3 C 0.172345960 0.352309690 0.177100070 C4 C 0.167641730 0.256210510 0.119690260 C5 C 0.165349080 0.332966230 0.499460100 C6 C 0.151954060 0.169970790 0.163341560 C7 C 0.220841680 0.413594930 0.604196310 C8 C 0.140955110 0.179738920 0.264449360 C9 C 0.130826650 0.487493310 0.374016370 C10 C 0.208630190 0.459629950 0.507506690 C11 C 0.135394590 0.299706310 0.431121880 C12 C 0.145699250 0.274869090 0.320568660 C13 C 0.084787950 0.598101860 0.382882600 C14 C 0.161414720 0.361265440 0.276837510 C15 C 0.115847060 0.585452580 0.356581580 C16 C 0.181064920 0.419361770 0.455731560 C17 C 0.177238460 0.287054650 0.594851930 C18 C 0.084456480 0.412889810 0.443939770 C19 C 0.115110810 0.401099120 0.417750390 C20 C 0.069100880 0.511865390 0.426540680 C21 C 0.020910520 0.621836640 0.437711290 C22 C 0.038095430 0.716306160 0.389889310 C23 C 0.262603040 0.411861440 0.755117960 C24 C 0.245419740 0.317379650 0.802928530 C25 C 0.157646980 0.057635060 0.003414000 C26 C 0.174834470 0.152104520 -0.044400560 N1 N 0.178186450 0.242944350 0.018877480 N2 N 0.147797860 0.075885430 0.103436120 N3 N 0.068607830 0.695099940 0.366938180 N4 N 0.038220100 0.528047860 0.451514310 N5 N 0.248536470 0.451094640 0.659629030 N6 N 0.218146970 0.284040080 0.744186020 O1 O 0.025664540 0.802768230 0.373725510 O2 O -0.005839000 0.629589620 0.461370570 O3 O 0.286693430 0.448812270 0.798386180 O4 O 0.255196270 0.275606490 0.886021980 O5 O 0.153154980 -0.026414050 -0.043551590 O6 O 0.184664870 0.146757630 -0.131197630 H1 H 0.176626380 0.526369980 0.316395020 H2 H 0.184517700 0.418586340 0.142584430 H3 H 0.128840540 0.112495790 0.297516690 H4 H 0.220957730 0.526361840 0.474400110 H5 H 0.123197670 0.232648120 0.465068210 H6 H 0.127778710 0.652718730 0.322826070 H7 H 0.165277470 0.220271000 0.629327070 H8 H 0.072101320 0.346643130 0.477778120 H9 H 0.260127230 0.513338180 0.629093670 H10 H 0.207082320 0.221722230 0.776685390 H11 H 0.026586290 0.466505790 0.483094960 H12 H 0.079631790 0.758110190 0.335477220 H13 H 0.189560620 0.304519090 -0.013679450 H14 H 0.136511720 0.012911110 0.133916590 #END data_TH5_01246 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 15.6883 _cell_length_b 18.8831 _cell_length_c 12.2491 _cell_angle_alpha 90.0 _cell_angle_beta 108.407 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.193024270 0.200714230 0.324418990 C2 C 0.393524510 0.332134500 0.557553990 C3 C 0.025594960 0.237012730 0.281598720 C4 C -0.041079040 0.288406230 0.239011890 C5 C 0.286220180 0.307147560 0.372469990 C6 C -0.019772710 0.352747200 0.196751700 C7 C 0.372221320 0.267793140 0.599813640 C8 C 0.068230220 0.365762740 0.197037450 C9 C 0.229046570 0.191087820 0.223069070 C10 C 0.307440080 0.222959780 0.527661160 C11 C 0.232457330 0.319791290 0.246208590 C12 C 0.133624730 0.314751020 0.239230440 C13 C 0.275173740 0.128044280 0.080550470 C14 C 0.112279450 0.250293170 0.281564850 C15 C 0.241258300 0.127659360 0.173545180 C16 C 0.264876730 0.242690660 0.414806530 C17 C 0.350071320 0.351712060 0.443095220 C18 C 0.283902520 0.256405840 0.088988500 C19 C 0.250394780 0.255544840 0.180734640 C20 C 0.296486120 0.192384320 0.038294960 C21 C 0.345019770 0.130413210 -0.110593990 C22 C 0.321676020 0.059931300 -0.064302200 C23 C 0.481846500 0.290530660 0.792566310 C24 C 0.505177750 0.361018120 0.746274970 C25 C -0.176848290 0.395053060 0.150943390 C26 C -0.200186830 0.324572180 0.197246390 N1 N -0.129477110 0.277717460 0.237089030 N2 N -0.088204090 0.402355160 0.155227160 N3 N 0.288760440 0.065634640 0.027505180 N4 N 0.330048950 0.190270990 -0.054347120 N5 N 0.417110580 0.250450160 0.714224220 N6 N 0.458383490 0.375084900 0.632359050 O1 O 0.331576480 0.003714440 -0.105663020 O2 O 0.374352870 0.132916090 -0.190533430 O3 O 0.517821070 0.271820780 0.890602530 O4 O 0.560581910 0.401037280 0.805748160 O5 O -0.232399080 0.440621950 0.113603190 O6 O -0.275179780 0.311423750 0.198493870 H1 H 0.176459410 0.150684380 0.357281270 H2 H 0.008395030 0.187380280 0.314113450 H3 H 0.084017240 0.415745360 0.164129890 H4 H 0.291441250 0.173268820 0.561228600 H5 H 0.249027490 0.369822000 0.213354320 H6 H 0.224972450 0.077562550 0.205599700 H7 H 0.367060040 0.401633550 0.411232870 H8 H 0.300614170 0.305921670 0.055623490 H9 H 0.402439850 0.204151140 0.745964340 H10 H 0.474474760 0.421714760 0.603066170 H11 H 0.345740900 0.236315000 -0.085809470 H12 H 0.273682020 0.018754030 0.057080610 H13 H -0.145876690 0.231511490 0.267340840 H14 H -0.073835250 0.449071300 0.124431460 #END data_TH5_01247 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 43.2292 _cell_length_b 13.4129 _cell_length_c 12.9065 _cell_angle_alpha 90.0 _cell_angle_beta 95.6002 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.166393160 0.195266490 0.954944750 C2 C 0.178073190 -0.091365090 0.813773970 C3 C 0.205115250 0.335876250 0.916090040 C4 C 0.217567840 0.395643990 0.841381950 C5 C 0.161281050 0.079691440 0.807732780 C6 C 0.207091280 0.384813350 0.735729200 C7 C 0.188548730 -0.080536540 0.919426640 C8 C 0.184151920 0.314201750 0.704673880 C9 C 0.131578820 0.215101680 0.931960400 C10 C 0.185330660 0.011141820 0.969311790 C11 C 0.147004020 0.175220620 0.759411440 C12 C 0.171988170 0.255516730 0.778919350 C13 C 0.079689790 0.256809000 0.969214960 C14 C 0.182483230 0.266368380 0.884763290 C15 C 0.111093400 0.241196480 1.003261780 C16 C 0.171776190 0.090540510 0.913575790 C17 C 0.164367520 -0.010527960 0.757891650 C18 C 0.090128420 0.219513770 0.791850620 C19 C 0.121082890 0.204247970 0.826117160 C20 C 0.069212610 0.245971790 0.863564040 C21 C 0.015237750 0.288466300 0.897018110 C22 C 0.026714860 0.300334470 1.012754750 C23 C 0.206341840 -0.256358750 0.930604490 C24 C 0.194868740 -0.268218650 0.814862080 C25 C 0.242772200 0.517540210 0.686065120 C26 C 0.254250620 0.529399100 0.801802970 N1 N 0.240421690 0.466810470 0.868755730 N2 N 0.220127700 0.445829300 0.664091870 N3 N 0.058075040 0.283215630 1.037815950 N4 N 0.037778970 0.262218500 0.833154610 N5 N 0.202037940 -0.162924060 0.971971460 N6 N 0.181742960 -0.183903070 0.767310720 O1 O 0.009414410 0.323034490 1.076861850 O2 O -0.011623120 0.301296070 0.864701500 O3 O 0.218258110 -0.324234440 0.981354910 O4 O 0.197229920 -0.345971190 0.769181100 O5 O 0.252936570 0.567598690 0.619424660 O6 O 0.273980400 0.589330600 0.831587070 H1 H 0.174539250 0.203685420 1.037097790 H2 H 0.213386020 0.344857590 0.997677490 H3 H 0.176204120 0.306412010 0.622687850 H4 H 0.193518220 0.018737150 1.051125380 H5 H 0.138858460 0.166793810 0.677258880 H6 H 0.118965060 0.249777710 1.085219230 H7 H 0.156334330 -0.019700240 0.676133050 H8 H 0.081779070 0.211315050 0.710237260 H9 H 0.209712470 -0.156237550 1.048307630 H10 H 0.174290040 -0.192852740 0.691053560 H11 H 0.029869390 0.254673920 0.757107300 H12 H 0.065296680 0.291310640 1.114358760 H13 H 0.248223160 0.475478020 0.944762330 H14 H 0.212795930 0.438863630 0.587509170 #END data_TH5_01248 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 19.401 _cell_length_b 15.2013 _cell_length_c 20.3474 _cell_angle_alpha 90.0 _cell_angle_beta 47.8525 _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 0.007108570 0.267396660 0.181817940 C2 C -0.237454020 0.151631390 0.252287070 C3 C -0.017122030 0.382526990 0.290438870 C4 C -0.052881700 0.400905850 0.375887870 C5 C -0.124274720 0.165307750 0.266297260 C6 C -0.098524340 0.334954860 0.440836000 C7 C -0.191810560 0.217579440 0.187337240 C8 C -0.108457510 0.250557080 0.420403830 C9 C 0.068991070 0.187779830 0.156086400 C10 C -0.111875920 0.257517320 0.161863580 C11 C -0.077363760 0.145339650 0.302018270 C12 C -0.072959550 0.232983220 0.335904170 C13 C 0.207757150 0.099521300 0.065082190 C14 C -0.027232750 0.299052960 0.270838170 C15 C 0.160610110 0.177005010 0.078493310 C16 C -0.078549890 0.231376530 0.201231590 C17 C -0.203211650 0.125547810 0.291832750 C18 C 0.069276460 0.045030730 0.208450650 C19 C 0.023265280 0.121707770 0.221150300 C20 C 0.162113430 0.033567580 0.130026840 C21 C 0.303015260 -0.060488260 0.039267270 C22 C 0.353014960 0.011759910 -0.031878200 C23 C -0.306326100 0.206554850 0.169841720 C24 C -0.356332410 0.134315990 0.240998580 C25 C -0.127123490 0.436863550 0.552166070 C26 C -0.077130200 0.509112210 0.481019740 N1 N -0.044596410 0.483915410 0.399136350 N2 N -0.133013860 0.356160330 0.524950380 N3 N 0.300111750 0.085332720 -0.011906230 N4 N 0.211691640 -0.042430990 0.113900030 N5 N -0.228310670 0.241457990 0.149771480 N6 N -0.316723400 0.113702510 0.275582140 O1 O 0.432922370 0.004315320 -0.100272300 O2 O 0.341272330 -0.128116200 0.030151910 O3 O -0.333673100 0.230787220 0.134248460 O4 O -0.425347330 0.098371900 0.264695920 O5 O -0.158881820 0.450153110 0.626500240 O6 O -0.067245630 0.582597340 0.496081760 H1 H 0.042598270 0.318677210 0.131315040 H2 H 0.018094950 0.434048290 0.240644620 H3 H -0.143909390 0.199974170 0.471164820 H4 H -0.077066230 0.308507420 0.111522990 H5 H -0.112858100 0.094058000 0.352520050 H6 H 0.196582410 0.227654430 0.027799750 H7 H -0.239064290 0.074430420 0.342044100 H8 H 0.034581550 -0.006431240 0.258305300 H9 H -0.196096580 0.288987780 0.102773620 H10 H -0.350434390 0.065990180 0.322394580 H11 H 0.179652390 -0.090641330 0.160196960 H12 H 0.333990370 0.132372750 -0.059411370 H13 H -0.011818690 0.532219850 0.352935080 H14 H -0.166146670 0.309212250 0.572549020 #END data_TH5_01249 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 17.7317 _cell_length_b 17.2532 _cell_length_c 18.5228 _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 0.368328710 0.751521490 0.972106400 C2 C 0.568653810 0.873756130 1.037557210 C3 C 0.277590070 0.821533720 0.882962360 C4 C 0.267468180 0.855913600 0.815113770 C5 C 0.496389730 0.799544520 0.952113370 C6 C 0.327580960 0.859115530 0.766050820 C7 C 0.508543060 0.870552290 1.086621150 C8 C 0.397878900 0.827943150 0.784785980 C9 C 0.398203210 0.671392310 0.951562610 C10 C 0.441988730 0.831529110 1.068117780 C11 C 0.479581170 0.757447680 0.881305470 C12 C 0.407380290 0.794119890 0.851863970 C13 C 0.405715270 0.532185390 0.952011750 C14 C 0.347158410 0.790910790 0.901015020 C15 C 0.371866470 0.600778060 0.976318380 C16 C 0.436169510 0.796336390 1.001265200 C17 C 0.562276630 0.837938920 0.969937030 C18 C 0.492158900 0.607184170 0.878148600 C19 C 0.458426650 0.674599630 0.902412940 C20 C 0.465831250 0.535386810 0.902952950 C21 C 0.476382140 0.392047190 0.901113370 C22 C 0.410529440 0.388540280 0.954857200 C23 C 0.580224830 0.946883860 1.176998060 C24 C 0.646072190 0.950399750 1.123247130 C25 C 0.248257530 0.926289850 0.675217860 C26 C 0.182408000 0.922787740 0.728966760 N1 N 0.198532930 0.887653190 0.794210430 N2 N 0.314979520 0.893857210 0.699169120 N3 N 0.381359260 0.459512420 0.975251640 N4 N 0.497814930 0.465714380 0.880219430 N5 N 0.517351520 0.906995440 1.153273050 N6 N 0.633796510 0.913195900 1.058232340 O1 O 0.386272490 0.327828250 0.977453940 O2 O 0.506978620 0.334256640 0.878925990 O3 O 0.583581790 0.976992370 1.235742900 O4 O 0.704284670 0.983445460 1.137206950 O5 O 0.241755950 0.955442480 0.616296330 O6 O 0.121046860 0.949029730 0.714828330 H1 H 0.321588080 0.749031790 1.010257870 H2 H 0.230688740 0.819352040 0.920546200 H3 H 0.444045510 0.830722720 0.746411040 H4 H 0.395788410 0.829393210 1.106491310 H5 H 0.526325260 0.759940170 0.843158030 H6 H 0.325364400 0.597658930 1.014297610 H7 H 0.609143790 0.840758110 0.932350860 H8 H 0.538730400 0.609021800 0.840174800 H9 H 0.474423150 0.905169860 1.189270250 H10 H 0.677681870 0.916002250 1.023365160 H11 H 0.541273760 0.467103180 0.844792950 H12 H 0.338000650 0.456278190 1.010686120 H13 H 0.154598280 0.885782400 0.829075380 H14 H 0.357860370 0.896603240 0.663170500 #END data_TH5_01250 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 15.2478 _cell_length_b 21.7194 _cell_length_c 19.5817 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.531921800 0.663744140 0.669372000 C2 C 0.539185710 0.584976060 0.467696970 C3 C 0.605991760 0.770599800 0.686495440 C4 C 0.609217060 0.832969570 0.668367430 C5 C 0.481964970 0.655730400 0.551037550 C6 C 0.550718240 0.856374290 0.619623440 C7 C 0.597682120 0.561569680 0.516440680 C8 C 0.488934960 0.817433410 0.588955050 C9 C 0.435895480 0.656264380 0.690204110 C10 C 0.598137990 0.585520980 0.582883870 C11 C 0.423657190 0.707058980 0.579160040 C12 C 0.486205500 0.755935410 0.607142260 C13 C 0.314214680 0.626523550 0.761087260 C14 C 0.544808910 0.732488670 0.655975380 C15 C 0.404824000 0.629817600 0.749720520 C16 C 0.540568490 0.632282840 0.599869050 C17 C 0.481080040 0.632358300 0.485343520 C18 C 0.287765240 0.676644460 0.652180050 C19 C 0.377290250 0.679709280 0.641371000 C20 C 0.255715380 0.649924110 0.712341680 C21 C 0.127553940 0.620370110 0.783127560 C22 C 0.191637360 0.594733800 0.836525120 C23 C 0.659388800 0.487532190 0.432819920 C24 C 0.595312980 0.513177190 0.379420530 C25 C 0.614388680 0.961039180 0.630100620 C26 C 0.678476530 0.935399010 0.683493820 N1 N 0.669590860 0.873363040 0.697559930 N2 N 0.556272100 0.918701240 0.603135440 N3 N 0.279442070 0.600342550 0.820190700 N4 N 0.166120110 0.645670880 0.725761810 N5 N 0.654320310 0.514438600 0.496647790 N6 N 0.540999820 0.559776030 0.402226440 O1 O 0.166563360 0.571387810 0.888956410 O2 O 0.049092510 0.618391820 0.791078390 O3 O 0.710399420 0.446734520 0.419577780 O4 O 0.592947620 0.493750460 0.321687790 O5 O 0.615151440 1.014472570 0.613131250 O6 O 0.732639230 0.967469260 0.711003200 H1 H 0.577408710 0.645543760 0.707273110 H2 H 0.651570840 0.752944900 0.724287270 H3 H 0.443948930 0.836013740 0.551278340 H4 H 0.643686300 0.567077350 0.620232180 H5 H 0.378172360 0.725255860 0.541255340 H6 H 0.449548990 0.611565940 0.787781490 H7 H 0.436057930 0.650149570 0.447226880 H8 H 0.241920530 0.694621250 0.614771520 H9 H 0.696938200 0.497066040 0.531296550 H10 H 0.499137300 0.576212380 0.366474990 H11 H 0.123069530 0.662374640 0.691032710 H12 H 0.320880120 0.583242780 0.855859220 H13 H 0.712270790 0.857125650 0.732834240 H14 H 0.514458140 0.936268670 0.568016650 #END data_TH5_01251 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 13.055 _cell_length_b 21.9459 _cell_length_c 12.1474 _cell_angle_alpha 90.0 _cell_angle_beta 58.5036 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.285293260 0.352016680 0.821378850 C2 C 0.632879080 0.364059520 0.472329000 C3 C 0.265229920 0.281776760 1.004305770 C4 C 0.302569020 0.268473530 1.090847820 C5 C 0.492080090 0.389161050 0.694590560 C6 C 0.389731760 0.304813150 1.093164140 C7 C 0.545716660 0.327721860 0.470010090 C8 C 0.439649040 0.354492710 1.008938330 C9 C 0.247141840 0.418674960 0.853309970 C10 C 0.431053750 0.322172290 0.580921140 C11 C 0.446607870 0.419271070 0.825663890 C12 C 0.402286720 0.367298030 0.923829350 C13 C 0.118851650 0.506235310 0.906153310 C14 C 0.314964640 0.330893440 0.921510700 C15 C 0.139953420 0.443911600 0.878351960 C16 C 0.404760810 0.352756550 0.692268730 C17 C 0.605473150 0.394888340 0.585560330 C18 C 0.314372090 0.516630100 0.882973390 C19 C 0.334463710 0.455081120 0.855625940 C20 C 0.206016820 0.542576040 0.908460970 C21 C 0.077853910 0.634529250 0.963052720 C22 C -0.017629990 0.594719950 0.960520190 C23 C 0.686762490 0.300157710 0.240788990 C24 C 0.782250420 0.339960260 0.243332640 C25 C 0.381060110 0.242161610 1.267794700 C26 C 0.285583590 0.202350060 1.265249950 N1 N 0.255359270 0.219511940 1.176327840 N2 N 0.424206680 0.289905780 1.180813850 N3 N 0.012377900 0.533956550 0.932088010 N4 N 0.181232150 0.604354420 0.936553330 N5 N 0.576902710 0.297878010 0.355288510 N6 N 0.745744540 0.368273100 0.359776960 O1 O -0.112041080 0.615391280 0.981956440 O2 O 0.062982440 0.688363480 0.986621280 O3 O 0.706938490 0.272918110 0.145122230 O4 O 0.881984280 0.345875280 0.149790320 O5 O 0.415559050 0.232149640 1.340891080 O6 O 0.240546400 0.159165830 1.336217010 H1 H 0.217519310 0.323760380 0.819574300 H2 H 0.197696540 0.253359800 1.003294960 H3 H 0.507066510 0.382334890 1.011509850 H4 H 0.364230560 0.293925640 0.578103320 H5 H 0.514387820 0.447526610 0.827458220 H6 H 0.071886980 0.416182800 0.876808800 H7 H 0.673594390 0.422904480 0.586329300 H8 H 0.381257570 0.545164860 0.885000980 H9 H 0.514889970 0.271473620 0.352141610 H10 H 0.809620230 0.394346570 0.359983390 H11 H 0.243323620 0.631176990 0.938576310 H12 H -0.051413980 0.508294690 0.930762160 H13 H 0.192347040 0.192850440 1.175763950 H14 H 0.487069920 0.315732000 1.183607050 #END data_TH5_01252 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.1109 _cell_length_b 19.8961 _cell_length_c 16.1784 _cell_angle_alpha 90.0 _cell_angle_beta 67.1509 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.668481250 0.013879890 0.148115010 C2 C 0.915637600 -0.031595480 0.272783590 C3 C 0.651981690 -0.072092750 0.032190170 C4 C 0.625527250 -0.137896320 0.014987020 C5 C 0.728189410 -0.046109250 0.256089180 C6 C 0.590464830 -0.185888550 0.083824580 C7 C 0.950698970 0.016398120 0.203949000 C8 C 0.581823790 -0.168127980 0.169936270 C9 C 0.554252020 0.033549660 0.227501630 C10 C 0.873748540 0.033123190 0.161043170 C11 C 0.603591840 -0.074939920 0.275514270 C12 C 0.608101830 -0.103070620 0.186332590 C13 C 0.384516570 0.101916760 0.313276620 C14 C 0.643225290 -0.054991290 0.117371040 C15 C 0.487636000 0.091441440 0.235601750 C16 C 0.763315070 0.001969870 0.187128650 C17 C 0.803586660 -0.062915320 0.298788900 C18 C 0.417481110 -0.004587830 0.373352210 C19 C 0.519127980 -0.014528020 0.296465530 C20 C 0.349458140 0.053927320 0.382116980 C21 C 0.172852820 0.122147810 0.473747840 C22 C 0.211260270 0.174719320 0.398337550 C23 C 1.145547930 0.033615900 0.217949340 C24 C 1.107143690 -0.018964470 0.293350380 C25 C 0.570616220 -0.273596570 -0.018495970 C26 C 0.609035090 -0.221024190 -0.093906610 N1 N 0.632936980 -0.157774960 -0.069647790 N2 N 0.565018390 -0.250742950 0.063699000 N3 N 0.314180650 0.159379080 0.324841530 N4 N 0.246269930 0.066417370 0.458197120 N5 N 1.062948870 0.046284190 0.180262310 N6 N 0.995026220 -0.046681320 0.313609340 O1 O 0.155028320 0.225735050 0.403406780 O2 O 0.084612120 0.129360130 0.541634620 O3 O 1.241304040 0.061688560 0.193685230 O4 O 1.170909800 -0.034704040 0.331897340 O5 O 0.547140300 -0.330771550 -0.030694780 O6 O 0.617579270 -0.234400940 -0.168935180 H1 H 0.695746540 0.051198180 0.094589980 H2 H 0.679038650 -0.035322530 -0.021568150 H3 H 0.554602750 -0.205661200 0.222751270 H4 H 0.901755210 0.070340620 0.107832490 H5 H 0.576334530 -0.112257180 0.329040530 H6 H 0.513993860 0.128905520 0.182706310 H7 H 0.777306750 -0.099998880 0.352154710 H8 H 0.389562040 -0.041421640 0.427037320 H9 H 1.089505780 0.081040110 0.130667990 H10 H 0.970947690 -0.081245130 0.363426140 H11 H 0.219824710 0.032214540 0.508475460 H12 H 0.338377850 0.194489640 0.275700580 H13 H 0.658157240 -0.123670230 -0.120039980 H14 H 0.539585660 -0.285950110 0.112728080 #END data_TH5_01253 loop_ _symmetry_equiv_pos_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 12.501 _cell_length_b 18.6614 _cell_length_c 14.7915 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.503589970 0.652975740 0.762362190 C2 C 0.577422120 0.623252710 0.480554490 C3 C 0.302642590 0.661235690 0.807215510 C4 C 0.201984730 0.628219770 0.808683830 C5 C 0.519186390 0.580042090 0.625645960 C6 C 0.189039800 0.559371660 0.772390960 C7 C 0.590370880 0.692099820 0.516846960 C8 C 0.276738240 0.523468480 0.734589420 C9 C 0.573361100 0.596823400 0.809096450 C10 C 0.567490870 0.704804510 0.608188860 C11 C 0.479633410 0.525557530 0.695193290 C12 C 0.375800880 0.556447700 0.733414790 C13 C 0.701947550 0.550760000 0.915205650 C14 C 0.388769610 0.625419690 0.769774930 C15 C 0.643580450 0.608414820 0.879850820 C16 C 0.532155990 0.649013980 0.662003730 C17 C 0.541581520 0.567034790 0.535564560 C18 C 0.617687450 0.470649330 0.807222450 C19 C 0.560396190 0.527850990 0.772736060 C20 C 0.689008910 0.481912910 0.878909290 C21 C 0.820935990 0.431208850 0.986590810 C22 C 0.835112570 0.506628400 1.026349750 C23 C 0.651028300 0.739859430 0.368992130 C24 C 0.636833830 0.664440530 0.329232490 C25 C -0.004106850 0.559044670 0.810774340 C26 C 0.010072190 0.634467520 0.850525260 N1 N 0.112557000 0.661946400 0.845590070 N2 N 0.087479900 0.528578900 0.775284590 N3 N 0.773757620 0.559501260 0.986479780 N4 N 0.748696400 0.426134530 0.916165790 N5 N 0.626205840 0.746419890 0.459654040 N6 N 0.601131500 0.613052650 0.389352560 O1 O 0.895752060 0.518465030 1.088088320 O2 O 0.869750410 0.380210930 1.015216330 O3 O 0.681744930 0.789637780 0.323790910 O4 O 0.655711840 0.651387200 0.250904110 O5 O -0.089517620 0.528855900 0.810756450 O6 O -0.063527820 0.667119360 0.883616990 H1 H 0.513657800 0.706510420 0.790580910 H2 H 0.311804390 0.714543630 0.835491880 H3 H 0.265856410 0.470186550 0.706672680 H4 H 0.577779390 0.758299320 0.635613940 H5 H 0.469568970 0.472024660 0.666968250 H6 H 0.654188420 0.661498310 0.908436830 H7 H 0.531830690 0.513937450 0.506802160 H8 H 0.608264580 0.417142550 0.779612600 H9 H 0.635946550 0.796421680 0.484902910 H10 H 0.592162370 0.563621390 0.362184350 H11 H 0.740201640 0.376112080 0.890661560 H12 H 0.783959330 0.608914180 1.013389520 H13 H 0.120663420 0.711687130 0.872043950 H14 H 0.076891730 0.478881580 0.749331900 #END data_TH5_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 22.0979 _cell_length_b 14.4561 _cell_length_c 15.8631 _cell_angle_alpha 90.0 _cell_angle_beta 83.1691 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.186886090 1.184682180 0.731957790 C2 C 0.090020550 1.363789600 0.577521460 C3 C 0.253836550 1.262343880 0.836349410 C4 C 0.256633430 1.321551030 0.905718070 C5 C 0.103351500 1.289428520 0.709705790 C6 C 0.203549500 1.364447010 0.944349150 C7 C 0.143102670 1.320891860 0.538889260 C8 C 0.147613720 1.348182960 0.913650410 C9 C 0.138089640 1.115535010 0.767607200 C10 C 0.176419730 1.261906830 0.586186870 C11 C 0.088642510 1.264070840 0.803451940 C12 C 0.145262810 1.289651750 0.845155130 C13 C 0.093167670 0.966341100 0.800514380 C14 C 0.198442490 1.246676770 0.806455310 C15 C 0.142364700 1.020120390 0.764605080 C16 C 0.156530410 1.246454900 0.671004470 C17 C 0.070196760 1.347747630 0.663492840 C18 C 0.036139700 1.105954650 0.841898650 C19 C 0.084908620 1.158508080 0.806305520 C20 C 0.040082160 1.009236110 0.839140170 C21 C -0.008703430 0.857460380 0.874876170 C22 C 0.049448640 0.810470750 0.832560550 C23 C 0.131838240 1.395518290 0.400822590 C24 C 0.073691120 1.442518490 0.443145170 C25 C 0.261050310 1.443655230 1.048458820 C26 C 0.319202510 1.396670020 1.006135520 N1 N 0.311283530 1.339720200 0.938342680 N2 N 0.208453290 1.422817020 1.013175660 N3 N 0.095099790 0.869944430 0.799221850 N4 N -0.007735730 0.953038780 0.874042930 N5 N 0.161135040 1.338830670 0.453223270 N6 N 0.058305050 1.421922820 0.528056890 O1 O 0.054572460 0.727380020 0.828925640 O2 O -0.052022130 0.813517410 0.906507850 O3 O 0.150358590 1.407590310 0.326941900 O4 O 0.043771710 1.493756450 0.404527580 O5 O 0.261617850 1.495109180 1.108301130 O6 O 0.368219900 1.408986270 1.030711190 H1 H 0.228161980 1.151327410 0.701917300 H2 H 0.295196810 1.229479970 0.806903330 H3 H 0.106789740 1.381735290 0.944011060 H4 H 0.217450800 1.229044440 0.555673050 H5 H 0.047365750 1.297428360 0.833486350 H6 H 0.183252160 0.986227890 0.734855750 H7 H 0.029041990 1.381294980 0.692788500 H8 H -0.005161230 1.138473330 0.871949400 H9 H 0.199377520 1.308341600 0.424450170 H10 H 0.019885140 1.453395000 0.555081680 H11 H -0.046366960 0.983025400 0.902157550 H12 H 0.133135450 0.837979470 0.771541040 H13 H 0.350004650 1.309250830 0.911095540 H14 H 0.170506590 1.454292740 1.041728900 #END data_TH5_01255 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.1362 _cell_length_b 17.5277 _cell_length_c 20.6024 _cell_angle_alpha 74.5882 _cell_angle_beta 40.1407 _cell_angle_gamma 43.6206 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.671753660 0.392517820 0.560511360 C2 C 1.252368120 0.011705400 0.498775110 C3 C 0.180542510 0.522056000 0.696848100 C4 C -0.105361710 0.593262990 0.816805580 C5 C 0.790613550 0.270080320 0.632459540 C6 C -0.211472880 0.613451360 0.922072020 C7 C 1.358486200 -0.008484040 0.393507440 C8 C -0.031786700 0.562450020 0.907489700 C9 C 0.626801220 0.481350240 0.605276040 C10 C 1.178815000 0.111682170 0.408177660 C11 C 0.475375850 0.429878850 0.755328660 C12 C 0.250116180 0.492282590 0.788755830 C13 C 0.626922570 0.618458410 0.605493720 C14 C 0.356416040 0.472060370 0.683300020 C15 C 0.679916620 0.539230110 0.552746550 C16 C 0.896919090 0.249854670 0.527002840 C17 C 0.966466860 0.152082870 0.618826860 C18 C 0.467619230 0.579615110 0.763377190 C19 C 0.520509160 0.501571050 0.710729760 C20 C 0.520832940 0.638638730 0.710753550 C21 C 0.515957740 0.780923430 0.715914410 C22 C 0.632185220 0.758812300 0.600603640 C23 C 1.839456450 -0.275757090 0.250770920 C24 C 1.723193050 -0.253640680 0.366093080 C25 C -0.692384300 0.739290500 1.064599950 C26 C -0.576131010 0.717164510 0.949280930 N1 N -0.291667070 0.645746650 0.835684530 N2 N -0.497217570 0.684852350 1.039599370 N3 N 0.676743970 0.679091700 0.556234490 N4 N 0.471243770 0.718179090 0.760135430 N5 N 1.644241990 -0.150034960 0.275882410 N6 N 1.438691090 -0.110925180 0.479795720 O1 O 0.680690730 0.807951470 0.552623560 O2 O 0.467580340 0.848504980 0.764015710 O3 O 2.084413090 -0.394931700 0.145863690 O4 O 1.871267770 -0.354389460 0.357269550 O5 O -0.937252840 0.800033850 1.169403080 O6 O -0.724129180 0.759460700 0.958002940 H1 H 0.754270880 0.376816620 0.478656810 H2 H 0.260553930 0.506989990 0.615976250 H3 H -0.116052220 0.578633710 0.989590850 H4 H 1.263084230 0.094862740 0.326074580 H5 H 0.392880420 0.445568550 0.837176920 H6 H 0.762042830 0.524239400 0.471264340 H7 H 0.886454050 0.166521220 0.699698310 H8 H 0.385499780 0.595865890 0.844859160 H9 H 1.723935190 -0.166323700 0.198978890 H10 H 1.365106550 -0.098053780 0.554931580 H11 H 0.394619580 0.733666870 0.836152210 H12 H 0.753378960 0.665418040 0.480217100 H13 H -0.218078320 0.631951690 0.760546100 H14 H -0.576902080 0.700230570 1.116499250 #END data_TH5_01256 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 37.4245 _cell_length_b 14.7142 _cell_length_c 12.4464 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.111498590 0.233374260 0.909747140 C2 C 0.172703630 -0.003834140 0.994227420 C3 C 0.077988120 0.317345150 1.063766900 C4 C 0.080194480 0.363745260 1.161856500 C5 C 0.164066590 0.157972910 0.985057330 C6 C 0.113497460 0.377281580 1.210862830 C7 C 0.139401600 -0.017371190 0.945218140 C8 C 0.144628670 0.344429590 1.161832600 C9 C 0.137352850 0.287805660 0.839751580 C10 C 0.118361710 0.057435220 0.916043410 C11 C 0.173133140 0.258424930 1.000443760 C12 C 0.142209190 0.298704200 1.065025640 C13 C 0.157404870 0.370972630 0.684673100 C14 C 0.108846070 0.285145040 1.015929670 C15 C 0.130640150 0.322269150 0.738365050 C16 C 0.130703960 0.144411610 0.935961810 C17 C 0.185002520 0.084523930 1.014113360 C18 C 0.197281620 0.349347760 0.836421300 C19 C 0.170716620 0.301363880 0.888844390 C20 C 0.190708620 0.384503840 0.733675300 C21 C 0.212934710 0.470871550 0.576125000 C22 C 0.176452290 0.456045880 0.522443590 C23 C 0.146749430 -0.184792890 0.952355000 C24 C 0.183229570 -0.169963610 1.006052540 C25 C 0.085521430 0.458910500 1.363590710 C26 C 0.049039000 0.444075520 1.309910220 N1 N 0.049925400 0.397573160 1.213484370 N2 N 0.114437570 0.423793680 1.308417680 N3 N 0.152036020 0.407146370 0.582403450 N4 N 0.216550920 0.433355230 0.677326670 N5 N 0.128228600 -0.106435530 0.926965900 N6 N 0.192740400 -0.080212520 1.021894660 O1 O 0.169777340 0.485263400 0.434058650 O2 O 0.236651220 0.512454040 0.532470620 O3 O 0.135245490 -0.259833680 0.933887250 O4 O 0.202116240 -0.232649480 1.032333720 O5 O 0.088509820 0.498506620 1.448065080 O6 O 0.021632110 0.471303900 1.349666800 H1 H 0.085603480 0.222846700 0.871639920 H2 H 0.052076200 0.307230900 1.026500570 H3 H 0.170276450 0.355268620 1.200441960 H4 H 0.092621550 0.046210520 0.878150510 H5 H 0.199028770 0.268945290 1.038550620 H6 H 0.104951520 0.312177290 0.699717760 H7 H 0.210822740 0.094257470 1.052090170 H8 H 0.223154740 0.360203870 0.873639850 H9 H 0.104238050 -0.117281590 0.891631010 H10 H 0.216845810 -0.071506590 1.057350070 H11 H 0.240732850 0.443681670 0.711686610 H12 H 0.128119860 0.397920230 0.545985890 H13 H 0.025685620 0.388306950 1.179070520 H14 H 0.138296200 0.434087330 1.344776640 #END data_TH5_01257 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 32.9723 _cell_length_b 32.9723 _cell_length_c 11.9981 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.085102400 0.430757560 0.394745830 C2 C 0.072844410 0.549103530 0.246943010 C3 C 0.108225620 0.371646440 0.265780990 C4 C 0.138054220 0.355910330 0.194719550 C5 C 0.112583280 0.494330710 0.321845970 C6 C 0.173618100 0.377998900 0.174371170 C7 C 0.037280560 0.527016070 0.267294430 C8 C 0.179389990 0.415847140 0.225060070 C9 C 0.109471530 0.439171250 0.500634040 C10 C 0.039500780 0.488331460 0.315256130 C11 C 0.150920820 0.471637790 0.357086500 C12 C 0.149794860 0.431153760 0.295076440 C13 C 0.125341640 0.437555540 0.696268330 C14 C 0.114167060 0.409024870 0.315463360 C15 C 0.099555730 0.427323920 0.607796480 C16 C 0.076955270 0.472202830 0.342231800 C17 C 0.110667220 0.532530950 0.274533200 C18 C 0.170717650 0.471527500 0.567082490 C19 C 0.145099070 0.461301100 0.480250110 C20 C 0.160903980 0.459646460 0.675922070 C21 C 0.178929070 0.459010840 0.876620320 C22 C 0.139971290 0.434812460 0.898909300 C23 C -0.005346780 0.582445120 0.191060880 C24 C 0.033612780 0.606639900 0.168756850 C25 C 0.199899390 0.324288810 0.048932180 C26 C 0.160939010 0.300093110 0.071216180 N1 N 0.133584390 0.318396470 0.142521670 N2 N 0.202476160 0.361185160 0.103102120 N3 N 0.116775450 0.426367990 0.805832050 N4 N 0.185664290 0.469162820 0.766418540 N5 N 0.000315610 0.544680630 0.238524370 N6 N 0.069207170 0.587468460 0.199110000 O1 O 0.130484590 0.424036270 0.991468430 O2 O 0.201901890 0.468388260 0.950607200 O3 O -0.038476650 0.595691200 0.168485850 O4 O 0.032941620 0.640041090 0.127587230 O5 O 0.226274960 0.311760230 -0.011770020 O6 O 0.154853380 0.267408060 0.029070620 H1 H 0.057448380 0.413583070 0.410568630 H2 H 0.080805800 0.354302390 0.280979940 H3 H 0.207029740 0.432701570 0.208750190 H4 H 0.011787500 0.471485150 0.330661680 H5 H 0.178573040 0.488814870 0.341261150 H6 H 0.072099460 0.410215590 0.624447460 H7 H 0.138014540 0.549882450 0.258438220 H8 H 0.198319400 0.488621340 0.552232870 H9 H -0.025629170 0.529093780 0.252729840 H10 H 0.094626720 0.603780320 0.183914930 H11 H 0.211451080 0.485102870 0.753022180 H12 H 0.091198100 0.410407200 0.821822560 H13 H 0.108057990 0.302096230 0.156402230 H14 H 0.228315590 0.376784060 0.087603650 #END data_TH5_01258 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 35.7479 _cell_length_b 10.8171 _cell_length_c 16.9316 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.571292960 0.265978750 0.827938410 C2 C 0.587125580 0.496200940 1.032641420 C3 C 0.554611280 0.375060920 0.695525620 C4 C 0.564981760 0.460423950 0.637255410 C5 C 0.607641940 0.408923160 0.909362120 C6 C 0.598877590 0.524789340 0.643752890 C7 C 0.553230500 0.431833230 1.026146100 C8 C 0.622437780 0.503861840 0.708528420 C9 C 0.605326540 0.180482680 0.829971180 C10 C 0.546593640 0.355579390 0.960729260 C11 C 0.634024500 0.385101230 0.839964510 C12 C 0.611986350 0.419453860 0.765772390 C13 C 0.638919070 -0.012190830 0.828756140 C14 C 0.578029580 0.354970310 0.759262320 C15 C 0.605030510 0.052776850 0.826117970 C16 C 0.573685250 0.344441320 0.902853910 C17 C 0.614421120 0.484383070 0.973728030 C18 C 0.672856820 0.181570760 0.839128390 C19 C 0.639283750 0.244963630 0.836483380 C20 C 0.672814730 0.052172870 0.835259170 C21 C 0.709027290 -0.143414520 0.834301780 C22 C 0.671895920 -0.213922380 0.827180850 C23 C 0.530499500 0.518763800 1.152925440 C24 C 0.567629350 0.589286080 1.160037380 C25 C 0.587009160 0.636528430 0.518307030 C26 C 0.549876140 0.566025720 0.511192640 N1 N 0.542410740 0.484159560 0.571834390 N2 N 0.608071170 0.608845910 0.584421180 N3 N 0.640195410 -0.140886600 0.825084630 N4 N 0.705856330 -0.016204320 0.837685050 N5 N 0.526874540 0.446326020 1.086134740 N6 N 0.592535060 0.571006200 1.098720620 O1 O 0.670713690 -0.325323860 0.823694610 O2 O 0.738779670 -0.196073950 0.836733850 O3 O 0.506316610 0.526538080 1.202444500 O4 O 0.574378510 0.655826120 1.215476410 O5 O 0.596903970 0.710793550 0.469355790 O6 O 0.528832250 0.581561710 0.456318290 H1 H 0.544936460 0.215929810 0.822888330 H2 H 0.528312700 0.325717510 0.689932980 H3 H 0.648616110 0.554174940 0.712996780 H4 H 0.520260110 0.306157250 0.956267810 H5 H 0.660380200 0.435153310 0.845020410 H6 H 0.578946010 0.002064960 0.821078320 H7 H 0.640566030 0.534609160 0.979326160 H8 H 0.699250240 0.230508310 0.844158070 H9 H 0.502262820 0.400417200 1.082261750 H10 H 0.616876030 0.618068920 1.104224910 H11 H 0.730556170 0.028997460 0.842369120 H12 H 0.615940450 -0.188643540 0.820386520 H13 H 0.517844160 0.438391840 0.566339770 H14 H 0.632460970 0.656028780 0.588304980 #END data_TH5_01259 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.4897 _cell_length_b 14.322 _cell_length_c 20.9228 _cell_angle_alpha 90.0 _cell_angle_beta 57.463 _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 0.172008060 0.036863820 0.584428270 C2 C 0.317064110 0.019250700 0.723807080 C3 C 0.012735140 -0.085210470 0.608074850 C4 C -0.098120660 -0.123882910 0.658918050 C5 C 0.164091170 0.061054660 0.702791610 C6 C -0.166421140 -0.089764120 0.733251210 C7 C 0.385366540 -0.014864940 0.649473920 C8 C -0.123935790 -0.016939400 0.756819450 C9 C 0.142539840 0.140518750 0.587807540 C10 C 0.342450590 -0.010880420 0.601636960 C11 C 0.045604460 0.100008070 0.721998030 C12 C -0.014427940 0.020824360 0.706273500 C13 C 0.141684980 0.292893010 0.539746190 C14 C 0.053994960 -0.013354840 0.631805530 C15 C 0.176268070 0.198997760 0.526809890 C16 C 0.232515620 0.026875340 0.628324640 C17 C 0.205772450 0.057389950 0.750383940 C18 C 0.039608400 0.267274100 0.675551340 C19 C 0.074119420 0.174700680 0.662274960 C20 C 0.073391790 0.327013950 0.614078580 C21 C 0.069302810 0.485669740 0.568017900 C22 C 0.144118670 0.448292490 0.486589880 C23 C 0.546256600 -0.059533560 0.667651960 C24 C 0.471428490 -0.022168570 0.749084430 C25 C -0.326400020 -0.202116430 0.764683710 C26 C -0.251575260 -0.239497220 0.683256310 N1 N -0.143851700 -0.196401830 0.637917780 N2 N -0.276158510 -0.130310680 0.781911520 N3 N 0.173279750 0.354792360 0.480309600 N4 N 0.040989250 0.420890470 0.624302740 N5 N 0.495549680 -0.052208420 0.625423200 N6 N 0.363243450 0.013885560 0.769414120 O1 O 0.174945130 0.497564130 0.432186360 O2 O 0.037782230 0.566076150 0.581452960 O3 O 0.642520630 -0.092859620 0.642698120 O4 O 0.505344720 -0.024375310 0.791977170 O5 O -0.422266910 -0.233626870 0.810124160 O6 O -0.285097670 -0.302157450 0.660858810 H1 H 0.225119260 0.010334690 0.526628850 H2 H 0.064905440 -0.112128840 0.550656930 H3 H -0.177507180 0.008961410 0.814486210 H4 H 0.396027200 -0.037485190 0.544192670 H5 H -0.007499540 0.126535990 0.779798190 H6 H 0.229130940 0.173285730 0.469046820 H7 H 0.153605630 0.083610670 0.808022330 H8 H -0.013260210 0.294388940 0.732871300 H9 H 0.545887340 -0.077117060 0.571882900 H10 H 0.314929110 0.038242820 0.823232940 H11 H -0.008337720 0.446539260 0.677661740 H12 H 0.222598780 0.331163810 0.426312570 H13 H -0.095530110 -0.221782510 0.584422240 H14 H -0.326487630 -0.106408390 0.835770030 #END data_TH5_01260 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.2048 _cell_length_b 21.0729 _cell_length_c 66.5341 _cell_angle_alpha 90.0 _cell_angle_beta 21.7596 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.293518620 0.333368630 0.442111170 C2 C 0.397955740 0.363546220 0.360716850 C3 C 0.347042740 0.217743540 0.446256490 C4 C 0.526280090 0.163897090 0.417751360 C5 C 0.591346500 0.344644030 0.360909740 C6 C 0.814366430 0.164054730 0.360917850 C7 C 0.109871820 0.363390960 0.417549800 C8 C 0.923513020 0.218058100 0.332530150 C9 C 0.488142960 0.384980190 0.418198790 C10 C 0.063055140 0.353780220 0.446120400 C11 C 0.826683800 0.333660740 0.336928370 C12 C 0.745120370 0.270997570 0.360982960 C13 C 0.611971040 0.473045830 0.418508280 C14 C 0.456515350 0.270840080 0.417919200 C15 C 0.405473890 0.428559790 0.446772250 C16 C 0.302741680 0.344486910 0.417845420 C17 C 0.639537760 0.354092340 0.332392440 C18 C 0.981932220 0.428880600 0.333047240 C19 C 0.776747960 0.385139950 0.361262420 C20 C 0.900050590 0.473206760 0.361675050 C21 C 1.041180360 0.563984170 0.359334170 C22 C 0.725598420 0.563809340 0.421592550 C23 C -0.102951880 0.382881930 0.420010940 C24 C 0.212635510 0.383046180 0.357751770 C25 C 0.899729470 0.053820750 0.358085060 C26 C 0.584133390 0.053646380 0.420344030 N1 N 0.426815940 0.109144380 0.444322150 N2 N 0.984876120 0.109448950 0.334228040 N3 N 0.540160170 0.517995010 0.445323360 N4 N 1.098210570 0.518308200 0.335228760 N5 N -0.123856670 0.372982000 0.444054830 N6 N 0.434201000 0.373288400 0.333961970 O1 O 0.646736890 0.601219230 0.447679840 O2 O 1.225246460 0.601532210 0.333553720 O3 O -0.316611340 0.390872500 0.445841930 O4 O 0.261898780 0.391165740 0.331712940 O5 O 1.060737740 0.008366790 0.332100220 O6 O 0.482196090 0.008044860 0.446229470 H1 H 0.069508600 0.333247210 0.486303290 H2 H 0.124356780 0.217130000 0.490251090 H3 H 1.146840350 0.217686880 0.288534480 H4 H -0.160844830 0.353744930 0.490114400 H5 H 1.050685340 0.333783490 0.292736240 H6 H 0.183037310 0.428840650 0.490769120 H7 H 0.861658120 0.354302530 0.288396160 H8 H 1.205504990 0.429411100 0.289053700 H9 H -0.333169650 0.372997850 0.485094360 H10 H 0.640959550 0.373523460 0.292919220 H11 H 1.307066060 0.519006260 0.294189940 H12 H 0.332940750 0.518465520 0.486366930 H13 H 0.219224990 0.108318260 0.485362570 H14 H 1.193369650 0.108852300 0.293186040 #END data_TH5_01261 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.4448 _cell_length_b 16.7493 _cell_length_c 12.3527 _cell_angle_alpha 86.3264 _cell_angle_beta 79.5011 _cell_angle_gamma 62.7295 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.061684540 0.761126900 0.314645520 C2 C 0.403267720 0.478534500 0.247280030 C3 C 0.141576550 0.838181170 0.457824460 C4 C 0.268886470 0.860405380 0.487968400 C5 C 0.339113810 0.633763530 0.228209960 C6 C 0.436999980 0.834824270 0.419549670 C7 C 0.235153520 0.504114660 0.315694990 C8 C 0.477981310 0.786989960 0.320917480 C9 C 0.045291960 0.800462310 0.199724510 C10 C 0.118581850 0.595201860 0.340357750 C11 C 0.372815470 0.713782320 0.188021580 C12 C 0.351551530 0.765327930 0.291796020 C13 C -0.104465810 0.886170980 0.052941770 C14 C 0.183132740 0.790956880 0.360337360 C15 C -0.113018020 0.855746720 0.161169750 C16 C 0.170697480 0.659390050 0.296750730 C17 C 0.454992260 0.544013500 0.203451170 C18 C 0.223378270 0.804551170 0.024257180 C19 C 0.213708900 0.774832500 0.131180120 C20 C 0.063645630 0.860585320 -0.015479820 C21 C -0.082850170 0.947741600 -0.169975900 C22 C -0.267009310 0.975766960 -0.095024220 C23 C 0.293397250 0.345305130 0.338534310 C24 C 0.477569470 0.317282090 0.263595560 C25 C 0.533281640 0.905189530 0.547923410 C26 C 0.349125060 0.933206350 0.622877730 N1 N 0.233886840 0.907901700 0.585318170 N2 N 0.559546740 0.858346520 0.452783380 N3 N -0.259881800 0.941991400 0.009989420 N4 N 0.065775550 0.892425160 -0.122554730 N5 N 0.189259540 0.436724330 0.357470890 N6 N 0.514912060 0.387172520 0.224934270 O1 O -0.407526040 1.023930880 -0.126251110 O2 O -0.069941380 0.972570170 -0.263638690 O3 O 0.244031310 0.290900610 0.377822160 O4 O 0.581651680 0.239530570 0.240460880 O5 O 0.646458120 0.923055290 0.571070710 O6 O 0.308880860 0.974405930 0.708477790 H1 H -0.069035990 0.781016080 0.367844940 H2 H 0.011830760 0.858305910 0.511373750 H3 H 0.608514760 0.767505990 0.268543680 H4 H -0.011258620 0.614288310 0.393409330 H5 H 0.503538270 0.693886250 0.134822310 H6 H -0.243845020 0.875947510 0.213460150 H7 H 0.585424690 0.523496200 0.150573780 H8 H 0.352825110 0.785138440 -0.029384460 H9 H 0.068280150 0.454169700 0.406997520 H10 H 0.636740990 0.367673630 0.175657850 H11 H 0.186181060 0.874520810 -0.172935280 H12 H -0.382274730 0.961030340 0.058423890 H13 H 0.113064950 0.926823140 0.635580040 H14 H 0.681517200 0.840331830 0.404225420 #END data_TH5_01262 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.7559 _cell_length_b 19.2494 _cell_length_c 18.0146 _cell_angle_alpha 90.0 _cell_angle_beta 113.172 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.202280030 0.908401440 0.263961270 C2 C 0.201726520 0.927736170 0.501920550 C3 C 0.110013870 0.793247960 0.185991210 C4 C 0.000826840 0.747396880 0.152733770 C5 C 0.090895190 0.928741820 0.357023960 C6 C -0.122707070 0.762076320 0.158513880 C7 C 0.325260710 0.913059320 0.496141300 C8 C -0.137181760 0.822620920 0.197559540 C9 C 0.140026170 0.976976370 0.223581780 C10 C 0.331265850 0.906211300 0.420184190 C11 C -0.026345470 0.935569200 0.274659730 C12 C -0.028900300 0.867589830 0.230217740 C13 C 0.123156020 1.083502800 0.150429200 C14 C 0.094856070 0.852884540 0.224425710 C15 C 0.193435280 1.022446470 0.184423850 C16 C 0.214651910 0.914036770 0.351234040 C17 C 0.084063230 0.935582550 0.431749190 C18 C -0.053751370 1.051825130 0.195997050 C19 C 0.016271090 0.991684030 0.229374690 C20 C -0.000372700 1.098185070 0.156213850 C21 C -0.023550910 1.208671560 0.081073500 C22 C 0.111771940 1.192588960 0.074739220 C23 C 0.445291420 0.911351140 0.645228120 C24 C 0.309960380 0.927422920 0.651559280 C25 C -0.225399140 0.654018290 0.084907200 C26 C -0.090068960 0.637934820 0.078581050 N1 N 0.010698590 0.686575680 0.113376890 N2 N -0.228602720 0.715010720 0.124574740 N3 N 0.172470290 1.131079250 0.110315660 N4 N -0.066821040 1.159522220 0.121524200 N5 N 0.439752300 0.905674400 0.567517760 N6 N 0.200452700 0.934111450 0.578713020 O1 O 0.161007440 1.231224310 0.040962520 O2 O -0.087065270 1.260699060 0.052561650 O3 O 0.548795830 0.904248730 0.704264380 O4 O 0.300713460 0.933701850 0.715869890 O5 O -0.321730070 0.615800320 0.057055490 O6 O -0.073646950 0.586313550 0.045466040 H1 H 0.298338300 0.896988100 0.259468720 H2 H 0.205208530 0.781400060 0.181184510 H3 H -0.233241920 0.833497500 0.201705040 H4 H 0.427404560 0.894842810 0.416378030 H5 H -0.122398600 0.946983020 0.279158750 H6 H 0.288983040 1.011571140 0.179609120 H7 H -0.011054830 0.946942630 0.436890840 H8 H -0.149452360 1.063681550 0.200139410 H9 H 0.529694580 0.895072290 0.564303090 H10 H 0.111975310 0.944701380 0.583844390 H11 H -0.156139720 1.170829280 0.125213040 H12 H 0.261568470 1.121185160 0.105658840 H13 H 0.099289990 0.675270580 0.108738450 H14 H -0.318432100 0.724909840 0.128275500 #END data_TH5_01263 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.4926 _cell_length_b 10.9168 _cell_length_c 31.8169 _cell_angle_alpha 90.0 _cell_angle_beta 131.9237 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.156382020 0.325931020 0.918967210 C2 C -0.061878400 0.148713560 0.769681080 C3 C 0.272602290 0.391684210 0.918782460 C4 C 0.294710080 0.461907460 0.893609950 C5 C 0.021870700 0.326992080 0.821699180 C6 C 0.234786490 0.535794710 0.846780590 C7 C -0.001957300 0.074826580 0.816510360 C8 C 0.152692090 0.539533010 0.825073770 C9 C 0.119503650 0.422998510 0.931570820 C10 C 0.070293470 0.127702720 0.866200600 C11 C 0.045479580 0.462674180 0.832298930 C12 C 0.131404800 0.469931070 0.850173390 C13 C 0.099886940 0.535294940 0.987013600 C14 C 0.191437150 0.395912180 0.897088120 C15 C 0.139745050 0.441724260 0.982474770 C16 C 0.081901210 0.252971460 0.868612740 C17 C -0.049615170 0.275557460 0.772491220 C18 C 0.019829820 0.589566450 0.888767050 C19 C 0.059469270 0.497016940 0.884656310 C20 C 0.039959300 0.609176820 0.940183640 C21 C 0.016941550 0.728394720 0.995142050 C22 C 0.082587550 0.647457390 1.046441710 C23 C -0.085489140 -0.112395220 0.765086840 C24 C -0.151127650 -0.031455280 0.713784660 C25 C 0.338427410 0.607250600 0.840993270 C26 C 0.404069690 0.526302280 0.892290300 N1 N 0.375613670 0.460982860 0.913792210 N2 N 0.259533660 0.604110880 0.823076820 N3 N 0.117966000 0.558054830 1.037324450 N4 N 0.001874710 0.701172050 0.946607010 N5 N -0.016726450 -0.050909250 0.811835690 N6 N -0.132805090 0.092220660 0.721122880 O1 O 0.101606330 0.661511170 1.091426490 O2 O -0.018718810 0.809891510 0.997391500 O3 O -0.093823830 -0.221959850 0.764303450 O4 O -0.214142420 -0.073588030 0.670257810 O5 O 0.355052670 0.668993310 0.818147860 O6 O 0.475381850 0.520594210 0.912178800 H1 H 0.202975230 0.268476280 0.955379980 H2 H 0.319465720 0.334794190 0.955018630 H3 H 0.106780600 0.597031380 0.788806360 H4 H 0.116294440 0.069684230 0.902211230 H5 H -0.001117700 0.520121080 0.795883970 H6 H 0.186045610 0.385048170 1.018981770 H7 H -0.096388980 0.331933660 0.736000940 H8 H -0.026651780 0.647274460 0.852770590 H9 H 0.025988440 -0.105444210 0.845309230 H10 H -0.176629030 0.144398520 0.686960960 H11 H -0.041527820 0.755272600 0.913158110 H12 H 0.161107520 0.505440040 1.071508460 H13 H 0.419568060 0.408049230 0.947581020 H14 H 0.216945920 0.657901260 0.789235860 #END data_TH5_01264 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 15.8916 _cell_length_b 20.3418 _cell_length_c 16.5441 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.194464630 0.502614280 0.130753220 C2 C 0.428959430 0.608329970 0.140052000 C3 C 0.152214800 0.449623910 -0.006570620 C4 C 0.172344730 0.405156790 -0.068298610 C5 C 0.347973590 0.508441460 0.138083800 C6 C 0.246710270 0.368260470 -0.063955600 C7 C 0.354594920 0.645226530 0.135711950 C8 C 0.301024740 0.375794180 0.002118500 C9 C 0.198436960 0.458698810 0.205632310 C10 C 0.276502610 0.613344560 0.132542790 C11 C 0.332094890 0.434330360 0.138791230 C12 C 0.280676530 0.419793120 0.062774920 C13 C 0.151374130 0.410408110 0.330416090 C14 C 0.206175700 0.456755130 0.058424850 C15 C 0.137917300 0.453207490 0.265322290 C16 C 0.273474640 0.545404530 0.133733910 C17 C 0.425312850 0.539511330 0.141229420 C18 C 0.286727920 0.379382200 0.274018580 C19 C 0.272938300 0.421737370 0.209985200 C20 C 0.225741690 0.373515170 0.334762620 C21 C 0.180707300 0.322006580 0.463583440 C22 C 0.099242170 0.362423000 0.458823480 C23 C 0.434592580 0.749917320 0.137555820 C24 C 0.516057590 0.709497990 0.142302700 C25 C 0.215330810 0.313361800 -0.194388270 C26 C 0.133869500 0.353784230 -0.199148930 N1 N 0.120173030 0.396087090 -0.135129400 N2 N 0.264229670 0.324614680 -0.126717570 N3 N 0.092431490 0.403022880 0.392174680 N4 N 0.236494250 0.331557640 0.400596030 N5 N 0.361190610 0.713568210 0.134686060 N6 N 0.505244090 0.642094960 0.143100530 O1 O 0.045247980 0.358718630 0.509949990 O2 O 0.194575620 0.284622520 0.518667720 O3 O 0.435154390 0.809255560 0.136435500 O4 O 0.584490410 0.735161380 0.145127030 O5 O 0.234854270 0.274595480 -0.246359460 O6 O 0.085528750 0.348700290 -0.255090490 H1 H 0.136641090 0.531305130 0.127377420 H2 H 0.094490670 0.477946650 -0.010514570 H3 H 0.358436160 0.346995920 0.004895690 H4 H 0.219309670 0.642366700 0.129189370 H5 H 0.389922020 0.405643990 0.142167760 H6 H 0.080131620 0.481544560 0.262532050 H7 H 0.483252820 0.511409490 0.144601900 H8 H 0.344080330 0.350601690 0.277958190 H9 H 0.308025400 0.740873320 0.131568740 H10 H 0.559481370 0.616110720 0.146245050 H11 H 0.289883330 0.304593660 0.404560020 H12 H 0.038418650 0.429348400 0.389866020 H13 H 0.066253050 0.422396600 -0.139111710 H14 H 0.317707850 0.297630250 -0.124423740 #END data_TH5_01265 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.77 _cell_length_b 8.572 _cell_length_c 35.1619 _cell_angle_alpha 90.0 _cell_angle_beta 90.4609 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.105162290 0.546754090 0.926451660 C2 C 0.145299470 1.013979750 0.963295550 C3 C -0.004220540 0.459172370 0.928383830 C4 C -0.062017450 0.483903810 0.915794960 C5 C 0.108582030 0.829439310 0.917380530 C6 C -0.074676040 0.606320710 0.890597580 C7 C 0.157960080 0.891564650 0.988492410 C8 C -0.029551400 0.704136800 0.877963690 C9 C 0.138053240 0.533072200 0.888871360 C10 C 0.145787330 0.737183490 0.977964590 C11 C 0.081735280 0.773314640 0.879818700 C12 C 0.027368920 0.678905990 0.890531460 C13 C 0.203420270 0.421060220 0.842922970 C14 C 0.040050560 0.556265830 0.915773790 C15 C 0.176788570 0.416324000 0.878691870 C16 C 0.121264160 0.706802950 0.942623220 C17 C 0.120453510 0.982147370 0.927543080 C18 C 0.151464070 0.661290850 0.828272600 C19 C 0.125373640 0.655713360 0.863628760 C20 C 0.190765210 0.543481810 0.817726530 C21 C 0.257545460 0.433743920 0.769183730 C22 C 0.271410160 0.299639340 0.796785910 C23 C 0.196412570 1.076054150 1.036996940 C24 C 0.182538170 1.210158290 1.009395780 C25 C -0.180480820 0.537489510 0.889449180 C26 C -0.166614450 0.403394160 0.917054360 N1 N -0.108265110 0.389500990 0.927627400 N2 N -0.132787030 0.626640400 0.878817220 N3 N 0.242775620 0.306372290 0.831249270 N4 N 0.218262500 0.543524870 0.782440570 N5 N 0.182658810 0.928612460 1.023762350 N6 N 0.158138380 1.165745600 0.974951460 O1 O 0.305012000 0.196055490 0.788736410 O2 O 0.279588380 0.441868780 0.738136220 O3 O 0.217826870 1.098780340 1.068024200 O4 O 0.192386520 1.344611410 1.017429490 O5 O -0.229698520 0.562542920 0.877980590 O6 O -0.204280490 0.316737530 0.928587740 H1 H 0.115006520 0.451568430 0.946044810 H2 H 0.005109100 0.364072110 0.947888510 H3 H -0.039820940 0.798568430 0.858459070 H4 H 0.155755320 0.643271570 0.997681770 H5 H 0.071893120 0.868508460 0.860227480 H6 H 0.186885960 0.321039990 0.897985280 H7 H 0.110824410 1.077761090 0.908248710 H8 H 0.141969250 0.755544000 0.808556650 H9 H 0.192046850 0.841433240 1.042260900 H10 H 0.149236610 1.255367120 0.957059760 H11 H 0.209555100 0.631182280 0.763940160 H12 H 0.252350950 0.217230770 0.849141230 H13 H -0.099801860 0.300634330 0.945828040 H14 H -0.142605780 0.714563910 0.860622780 #END data_TH5_01266 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 23.0182 _cell_length_b 23.0182 _cell_length_c 23.0182 _cell_angle_alpha 117.028 _cell_angle_beta 117.028 _cell_angle_gamma 117.028 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.176334370 0.100392210 0.811463360 C2 C 0.136076410 -0.125286590 0.617868120 C3 C 0.332052480 0.244990840 1.029894090 C4 C 0.450405820 0.339166050 1.143402600 C5 C 0.238323240 0.062016510 0.759550660 C6 C 0.535790970 0.389108510 1.165131780 C7 C 0.050689250 -0.175230620 0.596135260 C8 C 0.502911620 0.344925730 1.073374680 C9 C 0.184581270 0.150867800 0.784438290 C10 C 0.059468330 -0.105807300 0.656690670 C11 C 0.334357240 0.192820080 0.851676570 C12 C 0.385905310 0.251954840 0.961609330 C13 C 0.136813400 0.200904480 0.722507980 C14 C 0.300366190 0.201923700 0.939841430 C15 C 0.118204210 0.150702090 0.742872380 C16 C 0.152783430 0.011983190 0.737780850 C17 C 0.230334400 -0.005865580 0.700178010 C18 C 0.289052110 0.250626760 0.786339910 C19 C 0.270117760 0.200896900 0.806202420 C20 C 0.222192170 0.250839560 0.744228910 C21 C 0.176960340 0.304764830 0.681423260 C22 C 0.083428600 0.250059290 0.657624880 C23 C -0.058716030 -0.370643890 0.449054500 C24 C 0.034829470 -0.315928900 0.472870180 C25 C 0.694439270 0.532889010 1.375967440 C26 C 0.600901460 0.478172620 1.352161640 N1 N 0.487065820 0.385900370 1.237281980 N2 N 0.652468530 0.482644690 1.279374590 N3 N 0.072345850 0.203065240 0.680657600 N4 N 0.237734410 0.299792940 0.722730100 N5 N -0.041556320 -0.294372400 0.513524200 N6 N 0.123844060 -0.197626960 0.555615810 O1 O 0.024104340 0.248549900 0.621344750 O2 O 0.195572490 0.348849470 0.664989750 O3 O -0.141183470 -0.473143810 0.378819940 O4 O 0.030305520 -0.372840280 0.422488150 O5 O 0.797224460 0.614044930 1.472505510 O6 O 0.625754950 0.513734340 1.428863530 H1 H 0.109939040 0.061555520 0.794564260 H2 H 0.266646180 0.206964090 1.014011080 H3 H 0.569699370 0.384217050 1.091132720 H4 H -0.007099520 -0.145331410 0.639217270 H5 H 0.400747490 0.231648190 0.868568650 H6 H 0.051891310 0.112276930 0.725772750 H7 H 0.295959960 0.031932410 0.716344860 H8 H 0.354923250 0.289510460 0.802867470 H9 H -0.103896460 -0.331679110 0.496888850 H10 H 0.184831870 -0.162797600 0.570376130 H11 H 0.299076140 0.336189340 0.738010300 H12 H 0.010367710 0.167328790 0.664553170 H13 H 0.426397900 0.350733050 1.222935890 H14 H 0.715122290 0.519617360 1.296415700 #END data_TH5_01267 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 14.8268 _cell_length_b 11.1946 _cell_length_c 32.0666 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.910754390 0.278910630 0.351243980 C2 C 0.835618990 0.402371840 0.473557770 C3 C 1.036122320 0.396853710 0.312096320 C4 C 1.125572270 0.437229590 0.311639720 C5 C 0.935082530 0.299893510 0.426312770 C6 C 1.183422700 0.409877080 0.344872240 C7 C 0.777766940 0.429720990 0.440326070 C8 C 1.151882940 0.342123420 0.378596620 C9 C 0.923255780 0.144568720 0.357523880 C10 C 0.798937210 0.391752910 0.399854270 C11 C 1.017818290 0.228289230 0.412748390 C12 C 1.063500720 0.302635650 0.378796880 C13 C 0.902699790 -0.065125230 0.344190270 C14 C 1.005546260 0.330035580 0.345503880 C15 C 0.884137960 0.054289000 0.334294880 C16 C 0.877127200 0.327294440 0.393020770 C17 C 0.914703320 0.337022600 0.466354160 C18 C 0.999889740 -0.000446150 0.400796620 C19 C 0.981208180 0.117165880 0.390817470 C20 C 0.960544840 -0.092478770 0.377424410 C21 C 0.942072110 -0.309903180 0.365232970 C22 C 0.878702770 -0.279938590 0.328827340 C23 C 0.672523490 0.536611330 0.487471720 C24 C 0.735903170 0.506660530 0.523875660 C25 C 1.309842590 0.519120960 0.311526980 C26 C 1.246467450 0.549092610 0.275123600 N1 N 1.159801070 0.504874580 0.278741260 N2 N 1.271865050 0.451891290 0.343117340 N3 N 0.865058980 -0.159504230 0.321785230 N4 N 0.977110900 -0.212491960 0.386165840 N5 N 0.699833540 0.494918380 0.448925280 N6 N 0.811896370 0.441930490 0.513300050 O1 O 0.843535240 -0.356697370 0.307974570 O2 O 0.959710590 -0.411624760 0.374705250 O3 O 0.603800090 0.592672190 0.492429980 O4 O 0.719989010 0.537781030 0.559162090 O5 O 1.387295810 0.552311810 0.312273430 O6 O 1.271117820 0.607264380 0.245543040 H1 H 0.865769590 0.300179030 0.325404040 H2 H 0.991893030 0.418517670 0.286214210 H3 H 1.197217570 0.321445820 0.404166310 H4 H 0.753696750 0.413399860 0.374346770 H5 H 1.062798290 0.207024590 0.438590520 H6 H 0.839264620 0.074498410 0.308506470 H7 H 0.959027110 0.316318820 0.492297460 H8 H 1.044572250 -0.022585760 0.426462440 H9 H 0.657396620 0.515341390 0.425240580 H10 H 0.853017690 0.422861240 0.537610180 H11 H 1.018749640 -0.233634840 0.410075460 H12 H 0.823145180 -0.141141000 0.297699170 H13 H 1.118816870 0.525352830 0.254521380 H14 H 1.314435850 0.432854320 0.366891350 #END data_TH5_01268 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.134 _cell_length_b 16.9528 _cell_length_c 14.6531 _cell_angle_alpha 90.0 _cell_angle_beta 82.3123 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.564326230 0.050602630 0.838823890 C2 C 0.209509270 0.100757150 0.767318770 C3 C 0.684005560 -0.065832090 0.753979100 C4 C 0.736156910 -0.098547120 0.670130140 C5 C 0.427187070 0.105400820 0.738014580 C6 C 0.729343620 -0.058224140 0.587459200 C7 C 0.216321230 0.060437030 0.849990670 C8 C 0.670368800 0.014854660 0.588550540 C9 C 0.624326660 0.131828460 0.835934940 C10 C 0.329494470 0.042576090 0.876631890 C11 C 0.551715120 0.125229340 0.685823660 C12 C 0.619140480 0.046715640 0.671610810 C13 C 0.731738780 0.241395020 0.890880250 C14 C 0.625968250 0.006320500 0.754431350 C15 C 0.680986480 0.165982520 0.904513980 C16 C 0.434011700 0.065006130 0.820834790 C17 C 0.315862820 0.123261910 0.711198840 C18 C 0.667342210 0.246674280 0.739092360 C19 C 0.617497490 0.172226030 0.753115950 C20 C 0.724918610 0.281720620 0.808212570 C21 C 0.835328130 0.396541080 0.860974750 C22 C 0.842795480 0.352367260 0.951534980 C23 C -0.007739390 0.053778830 0.884076350 C24 C -0.015201790 0.097942150 0.793507080 C25 C 0.842573030 -0.164443610 0.496691860 C26 C 0.850028180 -0.208618790 0.587254190 N1 N 0.795676590 -0.171079150 0.665804030 N2 N 0.782476850 -0.092969170 0.505658910 N3 N 0.789853740 0.278498130 0.957745820 N4 N 0.776637780 0.356616080 0.797607310 N5 N 0.108217120 0.039188400 0.903671710 N6 N 0.095021190 0.117299900 0.743529450 O1 O 0.891626450 0.380585310 1.012675540 O2 O 0.877956610 0.461554470 0.846662450 O3 O -0.097282560 0.033436110 0.934254790 O4 O -0.110961370 0.114384490 0.768224160 O5 O 0.886325710 -0.190706260 0.423114230 O6 O 0.899981180 -0.271689250 0.589126620 H1 H 0.569621180 0.019249580 0.903107490 H2 H 0.689790350 -0.097527980 0.817587710 H3 H 0.665600200 0.045584740 0.524166250 H4 H 0.333764780 0.011340130 0.940762390 H5 H 0.546410430 0.156582740 0.621541730 H6 H 0.686760530 0.135270280 0.968761220 H7 H 0.309586210 0.154456190 0.647338150 H8 H 0.662555340 0.278395350 0.675352230 H9 H 0.111695900 0.010044450 0.963567570 H10 H 0.088662980 0.146383850 0.684020850 H11 H 0.772430040 0.386461130 0.738273110 H12 H 0.795482670 0.250106020 1.017810340 H13 H 0.801310990 -0.200898620 0.724943670 H14 H 0.778284240 -0.064548170 0.445400450 #END data_TH5_01269 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.1558 _cell_length_b 17.3496 _cell_length_c 17.138 _cell_angle_alpha 90.0 _cell_angle_beta 136.2715 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.311606080 0.772657420 0.644057890 C2 C 0.409812960 0.696822870 0.470150470 C3 C 0.272292520 0.919543460 0.641778730 C4 C 0.196637680 0.985463620 0.577499650 C5 C 0.251526320 0.740316100 0.473619530 C6 C 0.089585990 0.980628420 0.459466820 C7 C 0.516863660 0.701655130 0.588182380 C8 C 0.058080070 0.909868740 0.405589670 C9 C 0.199213450 0.716719060 0.602088910 C10 C 0.490683400 0.726008980 0.649065470 C11 C 0.113484710 0.763708230 0.425612400 C12 C 0.133271060 0.845093280 0.469674510 C13 C 0.084751720 0.624645440 0.615873950 C14 C 0.240514470 0.849936930 0.587920820 C15 C 0.195998650 0.673491890 0.667946130 C16 C 0.358770850 0.745158960 0.591864630 C17 C 0.276464780 0.716337500 0.412872870 C18 C -0.018207780 0.663809240 0.431760410 C19 C 0.091970030 0.711872610 0.483842590 C20 C -0.022295420 0.619805730 0.497841930 C21 C -0.145295780 0.524680130 0.506526660 C22 C -0.028027830 0.529979740 0.635825790 C23 C 0.685028500 0.657032620 0.590132460 C24 C 0.567759210 0.651745770 0.460830560 C25 C 0.039375570 1.120104960 0.443199390 C26 C 0.156653810 1.125402870 0.572499510 N1 N 0.224425200 1.057023390 0.627531980 N2 N 0.017053190 1.047657720 0.398886450 N3 N 0.076440540 0.579841690 0.678283040 N4 N -0.130923360 0.570464340 0.449637130 N5 N 0.647902260 0.681680740 0.641659750 N6 N 0.440529180 0.672313440 0.413017150 O1 O -0.027856880 0.493000550 0.695597940 O2 O -0.242832650 0.483296400 0.458578650 O3 O 0.801203140 0.640705290 0.642474760 O4 O 0.586236020 0.631023100 0.405446970 O5 O -0.028076570 1.175589550 0.384944530 O6 O 0.186919690 1.185302930 0.621968870 H1 H 0.394848180 0.776415500 0.735836930 H2 H 0.354957450 0.923909720 0.733101280 H3 H -0.024989140 0.906750620 0.314172170 H4 H 0.574282370 0.729551850 0.740418760 H5 H 0.030249500 0.759947640 0.333833250 H6 H 0.278338490 0.676814480 0.759379930 H7 H 0.194323440 0.712392940 0.321486610 H8 H -0.101599420 0.659638160 0.340454530 H9 H 0.726253120 0.684879120 0.726871600 H10 H 0.364270470 0.668538690 0.327758110 H11 H -0.208987160 0.566361880 0.364494150 H12 H 0.152989870 0.582722030 0.763610160 H13 H 0.301453810 1.061415800 0.712697880 H14 H -0.060539490 1.045066040 0.313582650 #END data_TH5_01270 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.9969 _cell_length_b 12.3955 _cell_length_c 35.7976 _cell_angle_alpha 90.0 _cell_angle_beta 150.6752 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.252594410 0.493324290 0.761199290 C2 C 0.171004010 0.703187980 0.805521890 C3 C 0.083817790 0.410851120 0.625135420 C4 C -0.013047070 0.428994470 0.546582290 C5 C 0.191976280 0.665930770 0.752194230 C6 C -0.046912140 0.534691120 0.518402550 C7 C 0.204872550 0.597493770 0.833704000 C8 C 0.016050040 0.622354680 0.568746110 C9 C 0.343292760 0.556684010 0.792867770 C10 C 0.232412450 0.525753600 0.820931770 C11 C 0.189919950 0.688939390 0.709047180 C12 C 0.111538670 0.603722770 0.646190500 C13 C 0.522773210 0.588384250 0.867390290 C14 C 0.145466260 0.497835000 0.674421290 C15 C 0.449205260 0.519544530 0.843903180 C16 C 0.225903400 0.560044630 0.780425610 C17 C 0.164640790 0.737258250 0.764538290 C18 C 0.381447260 0.731049780 0.787522170 C19 C 0.309368700 0.662573360 0.764639470 C20 C 0.488912330 0.694082960 0.839215180 C21 C 0.672323870 0.731701180 0.914704600 C22 C 0.709418600 0.615914000 0.945571330 C23 C 0.184864220 0.630958480 0.890007040 C24 C 0.147751910 0.746741010 0.859128190 C25 C -0.211908840 0.468678800 0.385307930 C26 C -0.174815960 0.352892290 0.416177360 N1 N -0.078212970 0.344223970 0.494438940 N2 N -0.143815870 0.548972310 0.439850430 N3 N 0.630416870 0.555014830 0.918705970 N4 N 0.564824670 0.759770560 0.864128660 N5 N 0.210003150 0.567066390 0.874160640 N6 N 0.144405050 0.771812860 0.819574070 O1 O 0.801274650 0.581134510 0.990158090 O2 O 0.733267670 0.793378330 0.933565470 O3 O 0.191408310 0.598632950 0.925570990 O4 O 0.123363210 0.810872900 0.868957850 O5 O -0.294841020 0.487571930 0.318045520 O6 O -0.226851340 0.275319510 0.374632740 H1 H 0.278928220 0.411138530 0.783112700 H2 H 0.109305580 0.328713430 0.646361430 H3 H -0.010896690 0.703857420 0.546342920 H4 H 0.258529960 0.444105290 0.842991210 H5 H 0.163586070 0.771127070 0.687136670 H6 H 0.476243760 0.437867550 0.866057050 H7 H 0.138330850 0.819251250 0.742970790 H8 H 0.356062020 0.813018260 0.766055520 H9 H 0.234326900 0.490989380 0.894867650 H10 H 0.119805000 0.848384400 0.799573030 H11 H 0.541560480 0.836307060 0.844273790 H12 H 0.656062030 0.478898320 0.939550660 H13 H -0.054818400 0.267440510 0.513940140 H14 H -0.169324910 0.624841700 0.418652560 #END data_TH5_01271 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.6924 _cell_length_b 21.6055 _cell_length_c 20.2458 _cell_angle_alpha 90.0 _cell_angle_beta 109.2734 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.369356750 0.798007140 0.809111340 C2 C 0.390234810 0.980497760 0.730957310 C3 C 0.506643430 0.748300310 0.894397570 C4 C 0.573185070 0.752018980 0.958249470 C5 C 0.381284650 0.910583270 0.820722070 C6 C 0.577859970 0.802238990 1.003210740 C7 C 0.385556950 0.930278810 0.685995130 C8 C 0.515999780 0.848793670 0.984366170 C9 C 0.291562390 0.803245320 0.832701740 C10 C 0.378702840 0.869865720 0.708732140 C11 C 0.378008430 0.890950790 0.892321180 C12 C 0.450543210 0.844761810 0.921248340 C13 C 0.155268100 0.775831570 0.840427800 C14 C 0.445858940 0.794450360 0.876206450 C15 C 0.221656420 0.764541030 0.814049990 C16 C 0.376600400 0.860273310 0.775679330 C17 C 0.388061800 0.970358660 0.798704950 C18 C 0.231005430 0.865036070 0.904012270 C19 C 0.296243830 0.853557480 0.877742320 C20 C 0.159939600 0.826053760 0.885384970 C21 C 0.019675850 0.800142950 0.895459290 C22 C 0.014557050 0.745128000 0.846208620 C23 C 0.394544640 0.999996410 0.591357140 C24 C 0.399677020 1.055009680 0.640614310 C25 C 0.709338100 0.760861400 1.089873530 C26 C 0.704220560 0.705849830 1.040617540 N1 N 0.636095120 0.706774050 0.979103610 N2 N 0.645152330 0.804057370 1.066199300 N3 N 0.083394790 0.738259840 0.823291400 N4 N 0.092442920 0.835549300 0.910378110 N5 N 0.387943830 0.942516560 0.619054070 N6 N 0.396997890 1.039797730 0.706149490 O1 O -0.045587120 0.710524080 0.828964660 O2 O -0.036196580 0.811365830 0.919256180 O3 O 0.396199340 1.006857540 0.532644410 O4 O 0.405618220 1.107703050 0.622942290 O5 O 0.765680270 0.765711400 1.145281210 O6 O 0.756303940 0.664870860 1.054984940 H1 H 0.365720560 0.758958480 0.774149220 H2 H 0.503609080 0.709228210 0.859971270 H3 H 0.520206300 0.887474190 1.019548130 H4 H 0.375125870 0.831312740 0.673513770 H5 H 0.381644340 0.930002620 0.927279110 H6 H 0.217412680 0.725537100 0.779283530 H7 H 0.391720390 1.009556520 0.833096150 H8 H 0.233993820 0.903787790 0.938848600 H9 H 0.384621120 0.906714750 0.585990480 H10 H 0.400437870 1.076525010 0.738025930 H11 H 0.094914650 0.871632630 0.942896900 H12 H 0.079115140 0.701813500 0.790873050 H13 H 0.633570370 0.670231920 0.947174420 H14 H 0.649374810 0.840042040 1.099210250 #END data_TH5_01272 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.223 _cell_length_b 16.9093 _cell_length_c 13.7251 _cell_angle_alpha 90.0 _cell_angle_beta 67.1317 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.850533870 0.497374860 0.094182610 C2 C 0.713357000 0.569849360 0.420477030 C3 C 0.854324560 0.346597740 0.054767700 C4 C 0.794704320 0.276521590 0.064112980 C5 C 0.696726170 0.524541150 0.261231370 C6 C 0.680079760 0.276985380 0.115857130 C7 C 0.827980440 0.569388550 0.368733210 C8 C 0.624956090 0.347525090 0.158312830 C9 C 0.794817960 0.552682690 0.042139150 C10 C 0.877021100 0.546309570 0.262513410 C11 C 0.638396220 0.498233820 0.189947560 C12 C 0.684435410 0.416419520 0.148740050 C13 C 0.782651160 0.646845450 -0.084229640 C14 C 0.799266990 0.415955190 0.096900470 C15 C 0.846104890 0.599131480 -0.046385670 C16 C 0.811556830 0.524077590 0.209394510 C17 C 0.647649020 0.547233440 0.366057100 C18 C 0.616739470 0.600067080 0.057161110 C19 C 0.679986160 0.553149890 0.093978810 C20 C 0.668027580 0.647313900 -0.032482000 C21 C 0.650121130 0.744388130 -0.160323470 C22 C 0.775686610 0.743877100 -0.217008530 C23 C 0.850487400 0.616086960 0.530452890 C24 C 0.724920400 0.616584810 0.587139930 C25 C 0.670015160 0.133277080 0.084510050 C26 C 0.795582830 0.132767900 0.027833730 N1 N 0.846134960 0.205014670 0.023090530 N2 N 0.624092010 0.205912320 0.123327430 N3 N 0.830193320 0.694767570 -0.173108970 N4 N 0.608150310 0.695677230 -0.072863350 N5 N 0.890138880 0.592337150 0.425930030 N6 N 0.668098100 0.593236580 0.526162050 O1 O 0.822856420 0.783741820 -0.294426630 O2 O 0.592680550 0.784667660 -0.190527690 O3 O 0.909827950 0.635180440 0.574631220 O4 O 0.679647920 0.636083570 0.678549100 O5 O 0.615813440 0.074136450 0.094182590 O6 O 0.845997210 0.073201420 -0.009703420 H1 H 0.939662850 0.497015910 0.053949490 H2 H 0.943035220 0.345597450 0.014558170 H3 H 0.536204240 0.347241300 0.198218860 H4 H 0.965828820 0.546158970 0.223192810 H5 H 0.549267970 0.498595390 0.230187560 H6 H 0.934780680 0.599202350 -0.087026020 H7 H 0.558993520 0.547802440 0.406845540 H8 H 0.527952730 0.600864010 0.096638700 H9 H 0.973021880 0.592307640 0.389616520 H10 H 0.585433690 0.593866460 0.564582190 H11 H 0.525296400 0.696636830 -0.036335750 H12 H 0.912887410 0.695057870 -0.211310760 H13 H 0.928880730 0.203753110 -0.014478990 H14 H 0.541288830 0.205321370 0.160478900 #END data_TH5_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 12.625 _cell_length_b 11.5896 _cell_length_c 109.1024 _cell_angle_alpha 90.0 _cell_angle_beta 168.9749 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.095425170 0.848322700 0.929635550 C2 C -1.452734460 0.899687640 0.734990280 C3 C 0.070206510 0.736030190 0.947423220 C4 C -0.060124350 0.633475290 0.938780480 C5 C -0.675330730 0.782946510 0.829316550 C6 C -0.281350240 0.539764830 0.907170600 C7 C -1.231505230 0.993399030 0.766600080 C8 C -0.372492220 0.548512510 0.884168740 C9 C 0.479373770 0.804883830 0.963105030 C10 C -0.728684300 0.981482760 0.829998460 C11 C -0.314006500 0.674892060 0.871133920 C12 C -0.242712500 0.650049290 0.892901150 C13 C 1.295455510 0.798559080 1.043167330 C14 C -0.021076210 0.743928320 0.924569340 C15 C 0.994584200 0.848607320 1.018604140 C16 C -0.453707170 0.876826310 0.860983110 C17 C -1.171379260 0.793958520 0.766744680 C18 C 0.551888040 0.661098900 0.955348980 C19 C 0.257741550 0.711006500 0.931436920 C20 C 1.074217960 0.704854220 1.011555530 C21 C 1.905077260 0.693940730 1.092605310 C22 C 2.147424770 0.796593060 1.127233400 C23 C -2.022426190 1.118127630 0.670854070 C24 C -2.264803660 1.015465970 0.636224240 C25 C -0.332109640 0.421538700 0.920322740 C26 C -0.089806290 0.524198310 0.954945640 N1 N 0.023616150 0.620961850 0.960865900 N2 N -0.404937460 0.439432470 0.899632350 N3 N 1.816456940 0.839276320 1.098927390 N4 N 1.387875840 0.657758600 1.037689070 N5 N -1.525414880 1.096951940 0.733170070 N6 N -1.953941040 0.915423800 0.671939540 O1 O 2.595805870 0.836696560 1.175746590 O2 O 2.151597690 0.648510990 1.112275690 O3 O -2.252367190 1.210551880 0.645124550 O4 O -2.696708170 1.022355520 0.581641280 O5 O -0.449791960 0.331814900 0.911937500 O6 O -0.005669640 0.520008210 0.975400230 H1 H 0.267437920 0.921191310 0.954213570 H2 H 0.241296530 0.808062670 0.971959970 H3 H -0.543934000 0.475462990 0.859763800 H4 H -0.561020210 1.054562290 0.854032540 H5 H -0.486051840 0.602028940 0.846551850 H6 H 1.169604340 0.921116550 1.043443860 H7 H -1.346207370 0.721954460 0.741841160 H8 H 0.384378620 0.588533390 0.931246000 H9 H -1.370789630 1.165397770 0.755373330 H10 H -2.118848220 0.848521510 0.648488510 H11 H 1.233536010 0.590046130 1.015393800 H12 H 1.981611680 0.906907950 1.122283460 H13 H 0.183033650 0.687907570 0.983778100 H14 H -0.564967760 0.371030290 0.876898350 #END data_TH5_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,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 12.8312 _cell_length_b 28.9894 _cell_length_c 9.8608 _cell_angle_alpha 90.0 _cell_angle_beta 55.744 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.472689720 1.395206620 0.269920590 C2 C 0.296173800 1.274193740 0.566579680 C3 C 0.699467550 1.386188440 0.006462590 C4 C 0.778880540 1.364572610 -0.145830710 C5 C 0.363237240 1.321276770 0.329989650 C6 C 0.729663540 1.332076340 -0.200780700 C7 C 0.345385910 1.306690210 0.621533450 C8 C 0.600983250 1.321160930 -0.103492860 C9 C 0.370275370 1.415197950 0.253042150 C10 C 0.403860100 1.346711160 0.529766300 C11 C 0.381602030 1.335064920 0.168225760 C12 C 0.523275220 1.342656060 0.046656930 C13 C 0.230939980 1.472882060 0.264039400 C14 C 0.572580750 1.375211750 0.101704700 C15 C 0.325811890 1.460045600 0.285968900 C16 C 0.412541150 1.353831500 0.385040350 C17 C 0.305379550 1.281683160 0.419800910 C18 C 0.227316510 1.395019170 0.176030400 C19 C 0.320965500 1.382642650 0.197998610 C20 C 0.181716320 1.440385420 0.209100750 C21 C 0.035801440 1.498324450 0.217846670 C22 C 0.089720690 1.533922710 0.278035280 C23 C 0.278536090 1.259683560 0.867997860 C24 C 0.224635690 1.224082380 0.807789720 C25 C 0.940016810 1.319578670 -0.458484470 C26 C 0.993933840 1.355174400 -0.398282700 N1 N 0.907441410 1.374371140 -0.246605850 N2 N 0.812102660 1.311420890 -0.353050880 N3 N 0.182790760 1.517615950 0.295429830 N4 N 0.087433830 1.454664470 0.189011370 N5 N 0.334135320 1.297829470 0.768218970 N6 N 0.238794990 1.234881460 0.661773990 O1 O 0.052895400 1.573315520 0.307807890 O2 O -0.045928040 1.508062120 0.197447930 O3 O 0.272402010 1.254466370 0.993773860 O4 O 0.173609770 1.189202250 0.883393680 O5 O 1.005390980 1.300220920 -0.588868280 O6 O 1.104230720 1.365469290 -0.478502640 H1 H 0.510956980 1.420474490 0.312652420 H2 H 0.738515670 1.411296240 0.047858190 H3 H 0.563835400 1.295955810 -0.147168820 H4 H 0.441650530 1.371649270 0.573393640 H5 H 0.343330900 1.309795120 0.125505140 H6 H 0.363275170 1.485467290 0.328548390 H7 H 0.266969380 1.256311060 0.378354500 H8 H 0.188569530 1.370128600 0.133555090 H9 H 0.369224020 1.320985620 0.809472030 H10 H 0.202817070 1.211102420 0.623650950 H11 H 0.050968630 1.431580740 0.149403840 H12 H 0.217406990 1.541464460 0.335187950 H13 H 0.944353830 1.397762170 -0.208554080 H14 H 0.777931710 1.287882710 -0.394371650 #END data_TH5_01275 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.8436 _cell_length_b 14.0281 _cell_length_c 18.192 _cell_angle_alpha 90.0 _cell_angle_beta 126.577 _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 0.227272050 0.674899640 0.792913340 C2 C 0.422699890 0.700059540 0.920017020 C3 C 0.177157300 0.803131510 0.833495070 C4 C 0.163814300 0.899663640 0.833675300 C5 C 0.316269350 0.745908330 0.808325740 C6 C 0.182525540 0.968232410 0.798645570 C7 C 0.403989240 0.631488870 0.955044910 C8 C 0.214600930 0.940341120 0.763401710 C9 C 0.199280380 0.658572970 0.692130810 C10 C 0.340949510 0.620255290 0.916277150 C11 C 0.261902080 0.801800500 0.728083820 C12 C 0.227581540 0.844916770 0.763491040 C13 C 0.137920750 0.581009760 0.545333980 C14 C 0.208835370 0.776223860 0.798582390 C15 C 0.159503040 0.585833190 0.636871340 C16 C 0.297524850 0.677215360 0.843418230 C17 C 0.378391270 0.757470020 0.846181950 C18 C 0.196949470 0.723033830 0.566777500 C19 C 0.218027090 0.727263500 0.657038070 C20 C 0.156635030 0.649573950 0.510305430 C21 C 0.094257990 0.572840130 0.357350630 C22 C 0.073759060 0.497729020 0.395723810 C23 C 0.512819470 0.581004740 1.071800970 C24 C 0.533317110 0.656128280 1.033434240 C25 C 0.137010900 1.098683590 0.833204600 C26 C 0.116517850 1.023569770 0.871585020 N1 N 0.132026450 0.930614520 0.868056350 N2 N 0.168273450 1.063442010 0.800200720 N3 N 0.097772040 0.509195540 0.486711760 N4 N 0.134026450 0.642012790 0.418857320 N5 N 0.449645860 0.575949970 1.028546730 N6 N 0.485890460 0.708774520 0.960687990 O1 O 0.039096590 0.433402540 0.349241040 O2 O 0.076664700 0.571099070 0.278894980 O3 O 0.549586360 0.530208880 1.135295380 O4 O 0.587161480 0.667928060 1.064971310 O5 O 0.126400770 1.182490310 0.832200580 O6 O 0.088839760 1.044797390 0.902565780 H1 H 0.212724050 0.621580980 0.820152070 H2 H 0.162463780 0.750619600 0.860770730 H3 H 0.228878990 0.993989290 0.736448580 H4 H 0.326955990 0.566965140 0.943909200 H5 H 0.276454810 0.855116610 0.700849620 H6 H 0.144733570 0.532399540 0.663311660 H7 H 0.393365820 0.810337530 0.819578350 H8 H 0.211154710 0.775752010 0.538986490 H9 H 0.436838290 0.526126660 1.054577770 H10 H 0.500105980 0.757991280 0.936133130 H11 H 0.147131370 0.691013390 0.392587790 H12 H 0.083854770 0.459164430 0.511036250 H13 H 0.118224270 0.881918300 0.893598020 H14 H 0.181488490 1.113776740 0.775140780 #END data_TH5_01276 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 20.811 _cell_length_b 7.6378 _cell_length_c 18.3913 _cell_angle_alpha 90.0 _cell_angle_beta 62.505 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.246430420 0.565651800 0.183132770 C2 C 0.080128640 0.956571260 0.294039890 C3 C 0.244159770 0.375127530 0.067005820 C4 C 0.247025830 0.369459650 -0.010590730 C5 C 0.191638510 0.849769790 0.184687010 C6 C 0.254377340 0.524787500 -0.054359330 C7 C 0.072777900 0.801248180 0.337809950 C8 C 0.258868220 0.685945540 -0.020576140 C9 C 0.315752480 0.665836720 0.165234640 C10 C 0.125321100 0.669576210 0.304598370 C11 C 0.260035300 0.853120900 0.102130420 C12 C 0.255992040 0.690352700 0.056046580 C13 C 0.428846590 0.724515300 0.166372700 C14 C 0.248628720 0.534743730 0.099893560 C15 C 0.368144450 0.617252380 0.187684130 C16 C 0.184273740 0.694164000 0.228535140 C17 C 0.140031280 0.980393780 0.217011370 C18 C 0.382852110 0.928076870 0.100110200 C19 C 0.323116380 0.821449170 0.121389480 C20 C 0.436196140 0.879848850 0.122609340 C21 C 0.553117340 0.947591970 0.121725870 C22 C 0.545064920 0.777433870 0.169669340 C23 C -0.042500660 0.904084310 0.452586030 C24 C -0.034451600 1.074230430 0.404633670 C25 C 0.253047130 0.361690040 -0.170281930 C26 C 0.244987990 0.191535650 -0.122332140 N1 N 0.242750200 0.212103870 -0.046544920 N2 N 0.256989760 0.512994370 -0.131330310 N3 N 0.483220330 0.681658270 0.187481050 N4 N 0.497455970 0.982566290 0.102707490 N5 N 0.012324730 0.783145210 0.414207770 N6 N 0.026567270 1.084032910 0.329422730 O1 O 0.589843770 0.731469520 0.190141060 O2 O 0.604610700 1.043371280 0.102242960 O3 O -0.093304000 0.878740340 0.519095470 O4 O -0.078553350 1.190630550 0.431187950 O5 O 0.255689470 0.362169210 -0.237249750 O6 O 0.240908480 0.050254370 -0.149347590 H1 H 0.240713170 0.444875730 0.217167930 H2 H 0.238463870 0.254125530 0.100377860 H3 H 0.264550150 0.805423720 -0.054965840 H4 H 0.119115770 0.549828790 0.338983740 H5 H 0.265747860 0.973902320 0.068100410 H6 H 0.362975700 0.497276550 0.221567260 H7 H 0.145209340 1.101127720 0.183633840 H8 H 0.389061360 1.048592990 0.066239030 H9 H 0.006280420 0.671691660 0.446540680 H10 H 0.031137180 1.196902030 0.298536270 H11 H 0.503514810 1.095121720 0.071108790 H12 H 0.478659750 0.569881340 0.219097240 H13 H 0.237419650 0.098842780 -0.015665000 H14 H 0.262285210 0.624064160 -0.163668610 #END data_TH5_01277 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.5841 _cell_length_b 19.0388 _cell_length_c 23.353 _cell_angle_alpha 90.0 _cell_angle_beta 112.8451 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.345263100 1.047194390 0.321320270 C2 C 0.283518850 0.855699830 0.395720410 C3 C 0.319852070 1.047958490 0.204387030 C4 C 0.257754520 1.039925000 0.142483610 C5 C 0.238026520 0.962406070 0.336404570 C6 C 0.163931130 1.024281440 0.128728780 C7 C 0.377341720 0.871343880 0.409477280 C8 C 0.132107920 1.016652890 0.176862940 C9 C 0.296438110 1.103248600 0.344651430 C10 C 0.401408170 0.932985410 0.386458960 C11 C 0.171622830 1.018241870 0.295864590 C12 C 0.193867200 1.024665880 0.237829520 C13 C 0.280982630 1.210330490 0.394483120 C14 C 0.287859790 1.040339140 0.251609140 C15 C 0.335692490 1.164158800 0.376232940 C16 C 0.332018820 0.978077710 0.350184970 C17 C 0.213660110 0.901680840 0.358931410 C18 C 0.147952560 1.132852920 0.348715800 C19 C 0.202445780 1.087575820 0.330873930 C20 C 0.187161350 1.194685110 0.380732430 C21 C 0.166836590 1.304332790 0.431447040 C22 C 0.269614690 1.321470370 0.446512290 C23 C 0.428626810 0.762092550 0.471274580 C24 C 0.325845670 0.744951570 0.456199530 C25 C 0.128514410 1.023101480 0.015601700 C26 C 0.231296030 1.040232890 0.030669960 N1 N 0.286370890 1.047042920 0.093143220 N2 N 0.104622680 1.016737980 0.066497930 N3 N 0.317086360 1.272415830 0.426409690 N4 N 0.135341250 1.242106870 0.399774560 N5 N 0.444519450 0.824110630 0.446243120 N6 N 0.262772700 0.793809030 0.419598890 O1 O 0.305884580 1.374191970 0.474002380 O2 O 0.117477260 1.342782820 0.446376330 O3 O 0.490769310 0.723817660 0.502806430 O4 O 0.302357670 0.692392040 0.475165400 O5 O 0.072929410 1.015766460 -0.037115020 O6 O 0.261344290 1.047163540 -0.009492490 H1 H 0.418218170 1.059357490 0.332017150 H2 H 0.392342440 1.060068650 0.214532400 H3 H 0.059340810 1.004539850 0.165712530 H4 H 0.474246730 0.944602780 0.397379780 H5 H 0.098669840 1.006074280 0.285170770 H6 H 0.408249790 1.176763090 0.387106970 H7 H 0.141240030 0.889080250 0.348557700 H8 H 0.075254150 1.121234000 0.338301480 H9 H 0.512573020 0.834703240 0.456572210 H10 H 0.195319820 0.781805270 0.410054960 H11 H 0.067486580 1.231520520 0.390172500 H12 H 0.384737850 1.284421040 0.436673990 H13 H 0.353927650 1.058326370 0.102353220 H14 H 0.036671430 1.005436140 0.055841190 #END data_TH5_01278 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 7.1071 _cell_length_b 22.7237 _cell_length_c 17.1579 _cell_angle_alpha 90.0 _cell_angle_beta 107.1466 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.470797580 0.527670520 0.267080220 C2 C 0.554469350 0.611581470 0.499812670 C3 C 0.482732310 0.413226210 0.264617070 C4 C 0.403188500 0.359850150 0.281000190 C5 C 0.358646180 0.558646010 0.382455440 C6 C 0.244234530 0.359850790 0.313711370 C7 C 0.713420550 0.611582970 0.467101130 C8 C 0.164662410 0.413227320 0.330075900 C9 C 0.288788220 0.558660270 0.212252150 C10 C 0.694316490 0.584890400 0.391538280 C11 C 0.176619870 0.527672300 0.327620130 C12 C 0.244068310 0.465706440 0.313725730 C13 C 0.092985210 0.611612730 0.094904960 C14 C 0.403307040 0.465705790 0.280953870 C15 C 0.271201940 0.584910470 0.137717980 C16 C 0.517885960 0.558646170 0.349685510 C17 C 0.376239310 0.584888610 0.456996420 C18 C -0.046863000 0.584917980 0.203176760 C19 C 0.129548220 0.558663020 0.245023510 C20 C -0.065964480 0.611617250 0.127618050 C21 C -0.275237200 0.666192770 0.008187670 C22 C -0.101112270 0.666189670 -0.027646730 C23 C 0.922697550 0.666159690 0.586531860 C24 C 0.748576240 0.666153320 0.622370170 C25 C 0.236711870 0.250737070 0.315312980 C26 C 0.410850150 0.250736460 0.279485220 N1 N 0.477696100 0.305729480 0.265689770 N2 N 0.169783280 0.305730340 0.329057060 N3 N 0.067431400 0.638683170 0.019565960 N4 N -0.240475600 0.638693840 0.082937820 N5 N 0.887945640 0.638647800 0.511790640 N6 N 0.580030890 0.638649500 0.575153920 O1 O -0.111858510 0.688726050 -0.092532250 O2 O -0.431058480 0.688722420 -0.026850450 O3 O 1.078502380 0.688704110 0.621557300 O4 O 0.759323210 0.688685930 0.687257890 O5 O 0.164233810 0.205682750 0.330276030 O6 O 0.483466310 0.205681680 0.264606610 H1 H 0.594397320 0.527671460 0.241645940 H2 H 0.605775450 0.412738490 0.239292800 H3 H 0.041618020 0.412740040 0.355399440 H4 H 0.818266460 0.585133670 0.366758010 H5 H 0.053028380 0.527674130 0.353059360 H6 H 0.393345850 0.585150780 0.111854070 H7 H 0.254092030 0.585133770 0.482858200 H8 H -0.170807110 0.585165980 0.227960730 H9 H 1.004021940 0.639001490 0.488943410 H10 H 0.466542070 0.638996720 0.599553380 H11 H -0.356558870 0.639045620 0.105781040 H12 H 0.180922390 0.639034740 -0.004832280 H13 H 0.592501170 0.305027340 0.242079780 H14 H 0.055002450 0.305028340 0.352681640 #END data_TH5_01279 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 14.6703 _cell_length_b 11.0939 _cell_length_c 21.5254 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.358779950 0.068121010 0.475299360 C2 C 0.102444690 -0.112673640 0.447020630 C3 C 0.428669130 0.182625320 0.381123600 C4 C 0.418889860 0.273959750 0.336656230 C5 C 0.192939650 0.065128620 0.463946130 C6 C 0.339780690 0.344806070 0.335652480 C7 C 0.181552260 -0.183520750 0.448026510 C8 C 0.270367070 0.324389610 0.379113690 C9 C 0.343588190 0.137343480 0.535822720 C10 C 0.266816040 -0.129360960 0.457063040 C11 C 0.212370440 0.199236160 0.473441800 C12 C 0.280574250 0.234054710 0.422839710 C13 C 0.374917220 0.204269930 0.639949880 C14 C 0.359827250 0.163081960 0.423846060 C15 C 0.398680020 0.135097630 0.587946110 C16 C 0.272190570 -0.005845950 0.464952330 C17 C 0.108514200 0.012410110 0.455051560 C18 C 0.240375880 0.276852800 0.585941110 C19 C 0.264334150 0.208314770 0.534818380 C20 C 0.295805190 0.275109660 0.638948230 C21 C 0.324401050 0.347421240 0.746228940 C22 C 0.411063160 0.269815960 0.747326990 C23 C 0.091971750 -0.370115870 0.430640850 C24 C 0.005312070 -0.292503330 0.429533210 C25 C 0.396947020 0.462388100 0.245720200 C26 C 0.483604940 0.384772150 0.246816730 N1 N 0.486186770 0.297409980 0.292545510 N2 N 0.332941210 0.434647730 0.290600090 N3 N 0.428041100 0.205260730 0.693656020 N4 N 0.274787160 0.342484340 0.691716440 N5 N 0.172315140 -0.307589910 0.439843350 N6 N 0.019072550 -0.170351180 0.437900330 O1 O 0.460527310 0.265948310 0.792103820 O2 O 0.301675130 0.408223380 0.790086610 O3 O 0.089521830 -0.478099220 0.423911420 O4 O -0.069335030 -0.335823340 0.421873330 O5 O 0.386000620 0.541852900 0.208137790 O6 O 0.544852460 0.399564030 0.210143840 H1 H 0.420291680 0.013030420 0.476080520 H2 H 0.490181420 0.128295400 0.381500580 H3 H 0.209399900 0.379741110 0.377934120 H4 H 0.327637260 -0.185023040 0.457761570 H5 H 0.150854590 0.254318720 0.472660370 H6 H 0.460066020 0.080567640 0.589200850 H7 H 0.046858110 0.066433970 0.454197710 H8 H 0.179278170 0.331996850 0.585645300 H9 H 0.228841930 -0.359927870 0.440460570 H10 H -0.038652330 -0.120364450 0.437060080 H11 H 0.217868210 0.394088000 0.691682340 H12 H 0.485374990 0.154541020 0.695071160 H13 H 0.543699860 0.246972090 0.292686420 H14 H 0.276205050 0.486540550 0.289295250 #END data_TH5_01280 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.0434 _cell_length_b 21.554 _cell_length_c 12.426 _cell_angle_alpha 90.0 _cell_angle_beta 45.5289 _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 0.354073550 0.523474330 0.146271250 C2 C 0.182223390 0.683458690 0.189996820 C3 C 0.374160980 0.513190660 0.334740340 C4 C 0.321888280 0.508320960 0.485103430 C5 C 0.187041020 0.582407420 0.267386570 C6 C 0.206793760 0.508164340 0.601726830 C7 C 0.297316550 0.683614930 0.073370790 C8 C 0.143851840 0.512879170 0.568109460 C9 C 0.301907540 0.469830500 0.134202860 C10 C 0.357407670 0.632740540 0.053966290 C11 C 0.141065990 0.523185140 0.362107370 C12 C 0.196110260 0.517670860 0.419397900 C13 C 0.296142900 0.378309590 0.029105310 C14 C 0.311412840 0.517826490 0.302563530 C15 C 0.356603660 0.424535770 0.023783240 C16 C 0.302342360 0.582564430 0.150552120 C17 C 0.127095520 0.632427440 0.287343530 C18 C 0.126296590 0.424225460 0.257138690 C19 C 0.186604510 0.469674610 0.251033820 C20 C 0.181048560 0.378155040 0.145721710 C21 C 0.169720560 0.283807390 0.042858940 C22 C 0.295801300 0.283978010 -0.084892370 C23 C 0.297736080 0.787778560 -0.011880720 C24 C 0.171654740 0.787609930 0.115888900 C25 C 0.212205410 0.498377780 0.795345700 C26 C 0.338287170 0.498554360 0.667589650 N1 N 0.381226820 0.503541460 0.523730980 N2 N 0.158273380 0.503239150 0.749646940 N3 N 0.347179060 0.331590760 -0.079324370 N4 N 0.124223670 0.331292860 0.146576210 N5 N 0.348728880 0.735353060 -0.020788790 N6 N 0.125777880 0.735048150 0.205122740 O1 O 0.345910890 0.245095360 -0.182883760 O2 O 0.114792580 0.244776480 0.051313080 O3 O 0.348161110 0.830852830 -0.098019220 O4 O 0.117038640 0.830546730 0.136210450 O5 O 0.164186580 0.494284070 0.926216900 O6 O 0.395311810 0.494614170 0.692023390 H1 H 0.443567640 0.523597050 0.055585850 H2 H 0.463304950 0.513266140 0.245300940 H3 H 0.054805310 0.512715410 0.659229090 H4 H 0.446480290 0.633327990 -0.036668290 H5 H 0.051571640 0.523066720 0.452788580 H6 H 0.445673340 0.424234100 -0.066975090 H7 H 0.037977400 0.632771050 0.377264890 H8 H 0.037174710 0.423685190 0.346927200 H9 H 0.431809030 0.736133300 -0.105524310 H10 H 0.042632560 0.735604210 0.288834690 H11 H 0.041072830 0.330572750 0.230095570 H12 H 0.430254640 0.331098530 -0.164240580 H13 H 0.464410250 0.503601090 0.440724280 H14 H 0.075230310 0.503065210 0.835075240 #END data_TH5_01281 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 41.0428 _cell_length_b 14.3426 _cell_length_c 10.5019 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.117889890 0.566956830 0.902418150 C2 C 0.169032880 0.828459270 0.926064220 C3 C 0.125192820 0.450075200 1.089840330 C4 C 0.121719390 0.432390450 1.220358800 C5 C 0.125206920 0.725382320 0.983590650 C6 C 0.108864780 0.501144580 1.300837130 C7 C 0.181886960 0.759707610 0.845582880 C8 C 0.099471150 0.587656090 1.250881920 C9 C 0.083354120 0.596263480 0.865437250 C10 C 0.166228880 0.673287160 0.834271250 C11 C 0.094099900 0.694202260 1.051360050 C12 C 0.102984000 0.604528910 1.121953370 C13 C 0.033667350 0.596551160 0.743959290 C14 C 0.115861230 0.535649800 1.041329170 C15 C 0.065149250 0.562023650 0.764971370 C16 C 0.138084610 0.656505400 0.902966290 C17 C 0.140506320 0.810866440 0.995319590 C18 C 0.039427810 0.699609470 0.926000440 C19 C 0.070476530 0.665144530 0.946057930 C20 C 0.020813420 0.665309640 0.824431240 C21 C -0.031004810 0.668816340 0.702991670 C22 C -0.016923430 0.593496770 0.614835330 C23 C 0.227659740 0.862747610 0.782496960 C24 C 0.213580090 0.938060400 0.870671300 C25 C 0.114310840 0.397934710 1.489149670 C26 C 0.128394990 0.322619920 1.400990160 N1 N 0.130747010 0.347353400 1.274146090 N2 N 0.105846480 0.480539580 1.430044380 N3 N 0.014293260 0.564447900 0.644107950 N4 N -0.010606200 0.697646110 0.799991550 N5 N 0.210311150 0.780224990 0.778498340 N6 N 0.185409560 0.913409040 0.934392530 O1 O -0.032200900 0.562218110 0.526379170 O2 O -0.058015580 0.700274880 0.687992960 O3 O 0.252169340 0.875280770 0.721291900 O4 O 0.226361660 1.013334250 0.882938920 O5 O 0.110954520 0.385346250 1.602050820 O6 O 0.136775830 0.247287290 1.440444410 H1 H 0.127885560 0.513497410 0.839838330 H2 H 0.135169680 0.396375630 1.028364650 H3 H 0.089547990 0.640403630 1.314005660 H4 H 0.176381870 0.620539630 0.771708260 H5 H 0.084106030 0.747666550 1.113936520 H6 H 0.074870920 0.508798020 0.702117580 H7 H 0.130756950 0.864564960 1.057352060 H8 H 0.029249020 0.752838220 0.987734040 H9 H 0.219882640 0.731260870 0.719995240 H10 H 0.176417390 0.963737890 0.992134330 H11 H -0.020218390 0.747297190 0.857301010 H12 H 0.023247220 0.514801650 0.585185100 H13 H 0.140073250 0.297024180 1.217219610 H14 H 0.096603820 0.529504610 1.489348560 #END data_TH5_01282 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 33.5146 _cell_length_b 14.9845 _cell_length_c 12.3945 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.357302380 0.692085800 0.232160740 C2 C 0.348835360 0.826171190 -0.074186900 C3 C 0.379135780 0.525398540 0.230960010 C4 C 0.408389160 0.462395140 0.204083840 C5 C 0.386226910 0.766352640 0.074848350 C6 C 0.444001860 0.489918390 0.154978030 C7 C 0.313222720 0.798651410 -0.025080570 C8 C 0.450397870 0.580473160 0.132694090 C9 C 0.381014630 0.757885720 0.301233530 C10 C 0.314234900 0.754699150 0.074668800 C11 C 0.423211150 0.743024290 0.141278770 C12 C 0.421367990 0.642210780 0.159483130 C13 C 0.395727470 0.850377530 0.454787110 C14 C 0.385691260 0.614637980 0.208679710 C15 C 0.370500680 0.789974650 0.401915800 C16 C 0.350550010 0.738781070 0.124042420 C17 C 0.385498980 0.809770620 -0.023596520 C18 C 0.441760380 0.845057720 0.303650350 C19 C 0.416691120 0.785461670 0.252037670 C20 C 0.431338710 0.877905920 0.405679010 C21 C 0.448173080 0.974523190 0.561663240 C22 C 0.409161780 0.944369500 0.615457340 C23 C 0.273012690 0.859041240 -0.176394290 C24 C 0.312025720 0.889181220 -0.230193930 C25 C 0.469059910 0.334274540 0.147912950 C26 C 0.430046150 0.304123180 0.201698670 N1 N 0.403288540 0.371648190 0.224755390 N2 N 0.472274880 0.424963650 0.129629080 N3 N 0.386546680 0.884753250 0.556326950 N4 N 0.455530280 0.938082440 0.461195100 N5 N 0.277435070 0.816352350 -0.078291860 N6 N 0.346421170 0.869668880 -0.173412830 O1 O 0.399160220 0.971164920 0.703240660 O2 O 0.470675410 1.026427310 0.604638310 O3 O 0.240859670 0.871974020 -0.217424060 O4 O 0.312375930 0.927214460 -0.316051580 O5 O 0.494951980 0.282021780 0.123530080 O6 O 0.423432660 0.226749100 0.222116650 H1 H 0.329610430 0.670686440 0.270342810 H2 H 0.351672670 0.503392160 0.268955300 H3 H 0.478069930 0.601077210 0.094658020 H4 H 0.286494650 0.733668700 0.111993990 H5 H 0.450901410 0.764426950 0.103090460 H6 H 0.343001220 0.769090350 0.440637980 H7 H 0.412894910 0.831353480 -0.062295200 H8 H 0.469394680 0.866794350 0.266341410 H9 H 0.251470570 0.796878910 -0.043814460 H10 H 0.371891460 0.889935010 -0.209861480 H11 H 0.481344640 0.958571280 0.426753050 H12 H 0.360926450 0.865492100 0.592803960 H13 H 0.377719180 0.350761910 0.260171040 H14 H 0.498141700 0.443828200 0.094134540 #END data_TH5_01283 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.1235 _cell_length_b 15.3282 _cell_length_c 53.1567 _cell_angle_alpha 90.0 _cell_angle_beta 46.5046 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.365085890 1.048191100 0.131862450 C2 C 0.497615020 1.301445690 0.104534060 C3 C 0.375819580 0.946517080 0.168319860 C4 C 0.354505360 0.933710490 0.199098550 C5 C 0.369773000 1.199850040 0.144925150 C6 C 0.305334440 0.998328480 0.224823450 C7 C 0.546784530 1.236829810 0.078808830 C8 C 0.277429080 1.075821510 0.219796110 C9 C 0.265593790 1.068544160 0.145621710 C10 C 0.506957590 1.153228560 0.086287300 C11 C 0.274085210 1.167781650 0.179471640 C12 C 0.298757890 1.087929340 0.189340870 C13 C 0.131246110 1.056530360 0.150491180 C14 C 0.348015950 1.023193770 0.163569760 C15 C 0.223577200 1.030274170 0.135172380 C16 C 0.419032300 1.135116580 0.119153740 C17 C 0.408564040 1.282531580 0.137765590 C18 C 0.125188280 1.159582830 0.186645740 C19 C 0.216334870 1.133281370 0.171392260 C20 C 0.082077530 1.121152320 0.176214240 C21 C -0.058708650 1.111786130 0.182440270 C22 C -0.004845130 1.040997750 0.154260860 C23 C 0.680853370 1.338534610 0.035968020 C24 C 0.626993650 1.409317530 0.064150290 C25 C 0.309748150 0.909126200 0.262645240 C26 C 0.363619850 0.838342640 0.234463370 N1 N 0.380895200 0.857657040 0.205195850 N2 N 0.285646120 0.982831080 0.255028280 N3 N 0.085620860 1.020078000 0.140915750 N4 N -0.009624440 1.145262970 0.190744290 N5 N 0.635163430 1.258525900 0.046115970 N6 N 0.539911730 1.383697640 0.095948180 O1 O -0.039571360 1.006372360 0.144585540 O2 O -0.138315430 1.136123860 0.196245730 O3 O 0.757673220 1.352320860 0.007044620 O4 O 0.658946810 1.482071550 0.058707640 O5 O 0.290122600 0.900516590 0.289490900 O6 O 0.388885550 0.770764390 0.237828140 H1 H 0.403320800 0.997947660 0.111858820 H2 H 0.413910370 0.896082630 0.148569960 H3 H 0.239397470 1.125430810 0.239873200 H4 H 0.545610730 1.103676050 0.066187430 H5 H 0.235855650 1.218029810 0.199473370 H6 H 0.261020840 0.980194060 0.115282180 H7 H 0.371088210 1.333021290 0.157493330 H8 H 0.086508890 1.209552800 0.206580170 H9 H 0.671514010 1.212538170 0.027271300 H10 H 0.505250960 1.431030340 0.114258760 H11 H -0.046023060 1.191845630 0.209353130 H12 H 0.120240030 0.973337000 0.122370510 H13 H 0.416459310 0.810406520 0.186852210 H14 H 0.250184700 1.028900850 0.273840100 #END data_TH5_01284 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 23.2894 _cell_length_b 23.2894 _cell_length_c 23.2894 _cell_angle_alpha 116.996 _cell_angle_beta 116.996 _cell_angle_gamma 116.996 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.727837910 0.981763190 0.533456750 C2 C 0.770981450 1.206186940 0.728985120 C3 C 0.560776310 0.771367720 0.401876790 C4 C 0.441517180 0.664835580 0.308720640 C5 C 0.674283380 1.050482200 0.552210850 C6 C 0.364321220 0.649131360 0.249344740 C7 C 0.848179760 1.221894620 0.788362300 C8 C 0.406303900 0.739943730 0.283065090 C9 C 0.732120480 0.998537540 0.478479090 C10 C 0.838095680 1.151250430 0.728974110 C11 C 0.584970960 0.952700570 0.423570130 C12 C 0.524139020 0.844805200 0.375104750 C13 C 0.795362560 1.038593050 0.427581620 C14 C 0.601474270 0.860537010 0.434586470 C15 C 0.802073910 1.026245960 0.482935480 C16 C 0.751619330 1.066216170 0.611694500 C17 C 0.683616450 1.119819810 0.610155670 C18 C 0.647613090 0.994834530 0.364133500 C19 C 0.654788150 0.982809280 0.418999210 C20 C 0.718173140 1.022897100 0.368212640 C21 C 0.779738280 1.063436830 0.312959440 C22 C 0.864298990 1.080635180 0.377999160 C23 C 0.951484030 1.383145110 0.973363200 C24 C 0.866908460 1.365930760 0.908314770 C25 C 0.195831430 0.446682840 0.116848500 C26 C 0.280397740 0.463889440 0.181898620 N1 N 0.395945000 0.572150000 0.272226970 N2 N 0.246405730 0.541728810 0.157208780 N3 N 0.863900410 1.066433740 0.429405660 N4 N 0.714375880 1.036032630 0.314402780 N5 N 0.933755100 1.308854510 0.906536680 N6 N 0.784218360 1.278433620 0.791517630 O1 O 0.926469440 1.104853280 0.383450550 O2 O 0.771445820 1.073306510 0.264208600 O3 O 1.027858160 1.456598200 1.075681850 O4 O 0.872811200 1.425032220 0.956436330 O5 O 0.092556470 0.356241550 0.036232310 O6 O 0.247579270 0.387787460 0.155485720 H1 H 0.787865590 0.993977480 0.579628430 H2 H 0.619797850 0.782622550 0.447258540 H3 H 0.345809590 0.726886080 0.236523690 H4 H 0.898298600 1.164124610 0.775752140 H5 H 0.524948150 0.940493830 0.377406540 H6 H 0.862118550 1.038580870 0.528659610 H7 H 0.624304830 1.108381350 0.565006630 H8 H 0.588152610 0.982870300 0.317942870 H9 H 0.990145480 1.321231230 0.950585510 H10 H 0.729107120 1.268117340 0.749806720 H11 H 0.659050420 1.024958120 0.271188530 H12 H 0.920067360 1.078042490 0.471948440 H13 H 0.450632400 0.582199130 0.314281460 H14 H 0.189599540 0.529091060 0.113499380 #END data_TH5_01285 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 33.941 _cell_length_b 14.4364 _cell_length_c 17.8029 _cell_angle_alpha 90.0 _cell_angle_beta 137.9331 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.127095780 0.483641980 0.417867940 C2 C 0.299717450 0.378439830 0.611351280 C3 C 0.060594500 0.384314930 0.411330840 C4 C 0.052902390 0.342750140 0.470888360 C5 C 0.230015770 0.452809200 0.594507880 C6 C 0.096443530 0.351663940 0.587780930 C7 C 0.256177700 0.369528690 0.494459740 C8 C 0.147722940 0.402149280 0.645238330 C9 C 0.138993870 0.584381890 0.456345320 C10 C 0.199217880 0.402561300 0.427404170 C11 C 0.207678720 0.500138630 0.634203230 C12 C 0.154960020 0.442945400 0.585804550 C13 C 0.127795780 0.750026550 0.437422820 C14 C 0.111339640 0.434017050 0.468700440 C15 C 0.111668350 0.662044130 0.388511220 C16 C 0.186396830 0.443880030 0.477405160 C17 C 0.286345380 0.420395080 0.661314820 C18 C 0.198799540 0.679883020 0.622415950 C19 C 0.182615310 0.593312630 0.573449570 C20 C 0.171339560 0.758941510 0.554315030 C21 C 0.161830060 0.930098200 0.540280620 C22 C 0.114131210 0.920332420 0.412230350 C23 C 0.325990870 0.292471310 0.506349320 C24 C 0.373686270 0.302225520 0.634401900 C25 C 0.038253250 0.257981530 0.595510140 C26 C -0.009442270 0.248210670 0.467459620 N1 N 0.002606230 0.291899050 0.417182130 N2 N 0.086951490 0.309164530 0.643618890 N3 N 0.101646930 0.830533130 0.372921710 N4 N 0.185999460 0.847802740 0.599359940 N5 N 0.271433110 0.327333700 0.448354120 N6 N 0.355776740 0.344603060 0.674787780 O1 O 0.089479140 0.986763610 0.350792180 O2 O 0.176908770 1.004663870 0.585520960 O3 O 0.335809460 0.256776150 0.460219690 O4 O 0.423239110 0.274646750 0.694957140 O5 O 0.033243530 0.223171240 0.649743080 O6 O -0.054186220 0.205251920 0.415010080 H1 H 0.093240570 0.476711080 0.326975730 H2 H 0.026619090 0.376997120 0.320852890 H3 H 0.181159440 0.408627310 0.735735330 H4 H 0.165833980 0.395317570 0.336995230 H5 H 0.241537180 0.507066850 0.725096140 H6 H 0.077908930 0.655905510 0.297936110 H7 H 0.320372250 0.426954350 0.751879980 H8 H 0.232456170 0.687546560 0.712815970 H9 H 0.240453610 0.320410420 0.364054310 H10 H 0.387678940 0.350543880 0.759311690 H11 H 0.217367380 0.855338380 0.683645430 H12 H 0.070131180 0.825193480 0.288384180 H13 H -0.029219750 0.284845210 0.332786010 H14 H 0.118006770 0.314992970 0.728044840 #END data_TH5_01286 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.1377 _cell_length_b 12.1352 _cell_length_c 51.7401 _cell_angle_alpha 90.0 _cell_angle_beta 35.0455 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.432666050 0.349530580 0.477024830 C2 C 0.319220810 0.498693260 0.424879330 C3 C 0.232013310 0.176706890 0.528087450 C4 C 0.178555780 0.068316690 0.532412120 C5 C 0.458226040 0.357894940 0.425019280 C6 C 0.253524240 0.016424020 0.496015260 C7 C 0.244258110 0.550588360 0.461274800 C8 C 0.382023580 0.072868320 0.455256260 C9 C 0.651428710 0.340815420 0.435505680 C10 C 0.276788130 0.505590890 0.479580360 C11 C 0.571411060 0.253493160 0.409664390 C12 C 0.434013660 0.179828340 0.451278120 C13 C 0.970860910 0.363531050 0.390932650 C14 C 0.358912670 0.231814000 0.487740500 C15 C 0.772301150 0.378024070 0.431609050 C16 C 0.383124100 0.409882170 0.461481240 C17 C 0.426798800 0.401745510 0.406749030 C18 C 0.922319120 0.274196960 0.358776150 C19 C 0.726534510 0.288832590 0.399042230 C20 C 1.045831530 0.311645670 0.354534710 C21 C 1.378597050 0.332620200 0.306888790 C22 C 1.296470380 0.389461970 0.346760640 C23 C 0.097501150 0.698163620 0.462827500 C24 C 0.179605960 0.641308280 0.422959800 C25 C 0.071079650 -0.154522510 0.540362830 C26 C -0.011057190 -0.097672800 0.580235340 N1 N 0.051166590 0.009069530 0.572323990 N2 N 0.196387200 -0.091453390 0.501818820 N3 N 1.099010880 0.399480670 0.385216080 N4 N 1.244240440 0.298974590 0.314707250 N5 N 0.138097060 0.646866570 0.478240280 N6 N 0.283323840 0.546344430 0.407734930 O1 O 1.398190110 0.422827220 0.344411910 O2 O 1.548733580 0.318612680 0.271325330 O3 O 0.004199250 0.781767790 0.479355110 O4 O 0.154688110 0.677536860 0.406276130 O5 O 0.028441740 -0.247756880 0.542786310 O6 O -0.122141660 -0.143539590 0.615879590 H1 H 0.374373220 0.389883550 0.505325580 H2 H 0.173154190 0.216123740 0.556467750 H3 H 0.439222640 0.031945550 0.427287530 H4 H 0.218112780 0.546409960 0.507754780 H5 H 0.629698960 0.213146950 0.381363410 H6 H 0.715735860 0.418293930 0.459580020 H7 H 0.484195420 0.362224280 0.378572690 H8 H 0.981824640 0.234138220 0.330394920 H9 H 0.083051870 0.685275970 0.504520310 H10 H 0.336533460 0.509797660 0.381452220 H11 H 1.300495900 0.261652450 0.288128500 H12 H 1.046989660 0.437107170 0.411203940 H13 H -0.004189070 0.045465240 0.598905810 H14 H 0.249321600 -0.130009980 0.475832700 #END data_TH5_01287 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.7694 _cell_length_b 24.4473 _cell_length_c 11.6791 _cell_angle_alpha 90.0 _cell_angle_beta 112.9368 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.980779490 0.579271000 0.967947090 C2 C 0.956998030 0.646246320 1.298815510 C3 C 0.775692100 0.566673000 0.774522820 C4 C 0.670260470 0.591080360 0.686101630 C5 C 0.955565110 0.654888530 1.093094020 C6 C 0.652019360 0.647626180 0.689422470 C7 C 0.975243390 0.589701290 1.295497630 C8 C 0.739188670 0.679823370 0.781170000 C9 C 1.084013880 0.612822470 0.953543240 C10 C 0.983658200 0.565729680 1.190102280 C11 C 0.947020820 0.683921310 0.974094770 C12 C 0.842982990 0.655401290 0.868083630 C13 C 1.273599040 0.629188190 0.926559520 C14 C 0.861258270 0.598753420 0.864755210 C15 C 1.187122610 0.592659760 0.938502520 C16 C 0.973840430 0.598241120 1.089768630 C17 C 0.947150330 0.678881620 1.196743040 C18 C 1.150630560 0.705809190 0.945161160 C19 C 1.065742780 0.669470660 0.956874640 C20 C 1.255363340 0.685733770 0.929888940 C21 C 1.449919610 0.705249390 0.902216360 C22 C 1.469898260 0.643306100 0.898573620 C23 C 0.977601900 0.578148300 1.507408190 C24 C 0.957603160 0.640091300 1.511038440 C25 C 0.454270730 0.642360780 0.505448340 C26 C 0.474248490 0.580416330 0.501816720 N1 N 0.581158690 0.560634820 0.593212910 N2 N 0.545821460 0.670171440 0.599646540 N3 N 1.379080040 0.611033440 0.911201880 N4 N 1.343756890 0.720570800 0.917656330 N5 N 0.984515800 0.558813840 1.399124040 N6 N 0.949183120 0.668349620 1.405555770 O1 O 1.558919320 0.624447570 0.885569390 O2 O 1.522284740 0.737996110 0.892224850 O3 O 0.986562260 0.548690180 1.593467910 O4 O 0.949886780 0.662238640 1.600115990 O5 O 0.364637680 0.664874060 0.430951770 O6 O 0.401253400 0.551320520 0.424302260 H1 H 0.994965060 0.535302580 0.965368300 H2 H 0.788935570 0.522865300 0.771127400 H3 H 0.724186870 0.723560040 0.782919000 H4 H 0.997784410 0.521917580 1.188480010 H5 H 0.932836300 0.727889410 0.976683130 H6 H 1.202111930 0.548962330 0.935800980 H7 H 0.933038490 0.722614650 1.200261900 H8 H 1.137387660 0.749656810 0.947616240 H9 H 0.997706430 0.517924130 1.398091530 H10 H 0.936012930 0.709125790 1.409310190 H11 H 1.331842210 0.761512490 0.919875610 H12 H 1.393509930 0.570308080 0.908628170 H13 H 0.593055900 0.519748930 0.589642150 H14 H 0.531379450 0.710953370 0.600861750 #END data_TH5_01288 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.8767 _cell_length_b 24.3048 _cell_length_c 12.1327 _cell_angle_alpha 90.0 _cell_angle_beta 127.8832 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.192597700 0.899386590 0.961013220 C2 C 0.165478040 0.730570160 1.046600040 C3 C 0.172907260 0.975128600 1.097789980 C4 C 0.218361420 0.997887090 1.227571680 C5 C 0.274412100 0.815948900 1.103509990 C6 C 0.320402020 0.974432290 1.350782570 C7 C 0.063439370 0.754023660 0.923387580 C8 C 0.377092630 0.928193590 1.344340810 C9 C 0.306133420 0.899358920 0.967474660 C10 C 0.067244900 0.808825180 0.890355940 C11 C 0.381445400 0.855977660 1.189041180 C12 C 0.331633050 0.905992220 1.215815240 C13 C 0.426184700 0.916286930 0.889266700 C14 C 0.229409510 0.929490110 1.092381490 C15 C 0.314624390 0.919480950 0.867091190 C16 C 0.172188120 0.839445330 0.980076570 C17 C 0.271434470 0.761892090 1.136913840 C18 C 0.518807320 0.872542060 1.113631030 C19 C 0.408357940 0.875859860 1.090905950 C20 C 0.528223150 0.892828840 1.012472230 C21 C 0.656746650 0.909185550 0.937632010 C22 C 0.544966720 0.934881110 0.802663360 C23 C -0.053614570 0.667110410 0.858943460 C24 C 0.058162370 0.641419140 0.993926150 C25 C 0.313766810 1.043826760 1.495901990 C26 C 0.201979240 1.069517890 1.360929490 N1 N 0.164844620 1.043853480 1.238900960 N2 N 0.362509520 0.998418020 1.477577570 N3 N 0.439702820 0.935944390 0.791494080 N4 N 0.637365430 0.890500550 1.030159630 N5 N -0.040020590 0.721350570 0.836615450 N6 N 0.157645330 0.675916520 1.075287950 O1 O 0.549462600 0.952798820 0.713107850 O2 O 0.754372240 0.905705010 0.960530800 O3 O -0.146493310 0.641460560 0.778524680 O4 O 0.058403070 0.594367520 1.025973830 O5 O 0.355562180 1.062231360 1.609622860 O6 O 0.150632530 1.109323330 1.362200380 H1 H 0.113253020 0.917623020 0.865206200 H2 H 0.093868210 0.993601060 1.003033280 H3 H 0.456029940 0.910351680 1.440341590 H4 H -0.012247530 0.826587940 0.794716270 H5 H 0.460785540 0.837737270 1.284845120 H6 H 0.236187590 0.937718140 0.771355910 H7 H 0.349924260 0.743342050 1.232029370 H8 H 0.598347940 0.854460120 1.208644330 H9 H -0.114424660 0.737721360 0.747260250 H10 H 0.230610270 0.658415860 1.163890870 H11 H 0.711847730 0.873675450 1.118614380 H12 H 0.366810040 0.952992840 0.701999480 H13 H 0.091072810 1.061239350 1.150823040 H14 H 0.436119570 0.981933430 1.567448570 #END data_TH5_01289 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 19.4753 _cell_length_b 19.4753 _cell_length_c 19.4753 _cell_angle_alpha 114.7036 _cell_angle_beta 114.7036 _cell_angle_gamma 114.7036 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.600032510 0.890456580 0.697761310 C2 C 0.283616400 0.600099840 0.369756300 C3 C 0.757359640 1.010108570 0.724490250 C4 C 0.798338850 1.072102520 0.707279430 C5 C 0.428782760 0.793675340 0.526805800 C6 C 0.737862480 1.083685780 0.651897190 C7 C 0.344089740 0.588515280 0.425138430 C8 C 0.636342500 1.033284570 0.613665090 C9 C 0.576633260 0.943413100 0.753994980 C10 C 0.447585970 0.680318910 0.532073430 C11 C 0.488106530 0.911892420 0.595263360 C12 C 0.596503890 0.972241620 0.630998460 C13 C 0.580436650 1.025470170 0.890157930 C14 C 0.657090590 0.960639260 0.686482730 C15 C 0.608762490 0.978303440 0.849194480 C16 C 0.489366730 0.782070360 0.582287380 C17 C 0.326572040 0.703500250 0.421249310 C18 C 0.487737790 1.001471600 0.738368450 C19 C 0.516043990 0.955013930 0.698510880 C20 C 0.519954080 1.037046840 0.834772600 C21 C 0.521054700 1.122181490 0.972538740 C22 C 0.587307410 1.109496170 1.033208900 C23 C 0.197274640 0.388436020 0.265854350 C24 C 0.131031540 0.401127400 0.205180990 C25 C 0.880613390 1.199094800 0.670713400 C26 C 0.946858960 1.186398510 0.731374920 N1 N 0.898914160 1.123647120 0.743877480 N2 N 0.781762980 1.146084210 0.636593050 N3 N 0.610749870 1.061993230 0.985750870 N4 N 0.493582360 1.084415070 0.878458670 N5 N 0.298178140 0.484122620 0.370767480 N6 N 0.181029250 0.506562430 0.263488210 O1 O 0.616547480 1.139133690 1.116457000 O2 O 0.495115820 1.162404580 1.005252120 O3 O 0.163049920 0.300761250 0.224271450 O4 O 0.041623770 0.324027860 0.113045240 O5 O 0.913139450 1.251783950 0.654277600 O6 O 1.034571740 1.228500720 0.765468740 H1 H 0.647054670 0.881447100 0.740823430 H2 H 0.804826640 1.001657770 0.767460950 H3 H 0.590177550 1.042762960 0.570887520 H4 H 0.493731640 0.670459640 0.574220360 H5 H 0.441077530 0.920893170 0.552194510 H6 H 0.655600420 0.969719500 0.892695910 H7 H 0.279087420 0.711575420 0.377654850 H8 H 0.440933900 1.010809250 0.696120070 H9 H 0.340885250 0.474475800 0.409723170 H10 H 0.136400630 0.513648730 0.222455000 H11 H 0.449935960 1.093323760 0.839368890 H12 H 0.654444900 1.054169600 1.026644830 H13 H 0.943515230 1.116007590 0.783994320 H14 H 0.739027100 1.155185240 0.596734780 #END data_TH5_01290 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.9422 _cell_length_b 10.1094 _cell_length_c 34.6582 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.000245030 0.809834420 0.139423390 C2 C -0.101523280 0.424938420 0.158157270 C3 C 0.149287530 0.839714820 0.155404550 C4 C 0.227294330 0.800810990 0.148213760 C5 C -0.023046680 0.578950260 0.121727180 C6 C 0.243155680 0.702179420 0.120861730 C7 C -0.117387210 0.523569450 0.185508520 C8 C 0.181026820 0.642345890 0.100672820 C9 C -0.028451190 0.846008730 0.098961450 C10 C -0.085762660 0.650640530 0.180842830 C11 C 0.029599060 0.627294140 0.088802690 C12 C 0.104211510 0.681332520 0.107949300 C13 C -0.088977440 0.979225720 0.049649050 C14 C 0.088321640 0.780144270 0.135350210 C15 C -0.066387660 0.961374880 0.088191820 C16 C -0.038937590 0.677758930 0.149128300 C17 C -0.054018990 0.453271350 0.126110070 C18 C -0.034657200 0.764006120 0.033460240 C19 C -0.012563990 0.747197030 0.071560020 C20 C -0.073121420 0.880591320 0.022297450 C21 C -0.134759180 1.013296630 -0.029812860 C22 C -0.152131310 1.121344340 0.000149940 C23 C -0.199036710 0.369440530 0.224335780 C24 C -0.181652210 0.261389110 0.194375010 C25 C 0.387146310 0.718838210 0.132849570 C26 C 0.369770200 0.826877910 0.162814900 N1 N 0.290906230 0.857628040 0.167622450 N2 N 0.321632160 0.666563890 0.114638450 N3 N -0.127359210 1.093597880 0.037266310 N4 N -0.096646320 0.902525690 -0.015717540 N5 N -0.164935680 0.490996510 0.216937580 N6 N -0.134210950 0.299938390 0.163952900 O1 O -0.185134930 1.223090300 -0.008347200 O2 O -0.153277290 1.025037230 -0.063273360 O3 O -0.239687920 0.348869680 0.252306970 O4 O -0.207811710 0.150793580 0.197387500 O5 O 0.453526090 0.682628200 0.125863840 O6 O 0.421672690 0.880670290 0.180797280 H1 H -0.012090250 0.886526030 0.160691720 H2 H 0.137648960 0.916164590 0.176636320 H3 H 0.193945340 0.566088390 0.079559430 H4 H -0.098402410 0.726280830 0.202184210 H5 H 0.041930330 0.550595940 0.067535810 H6 H -0.078940700 1.038342500 0.109138100 H7 H -0.042103070 0.376211110 0.105103990 H8 H -0.022662600 0.688264800 0.012060360 H9 H -0.176913720 0.561203610 0.236928870 H10 H -0.123271660 0.227693430 0.144442890 H11 H -0.085594060 0.832184960 -0.035796190 H12 H -0.139215920 1.165704260 0.056691750 H13 H 0.280372460 0.928976250 0.187463850 H14 H 0.334008050 0.595473410 0.094973240 #END data_TH5_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 16.9165 _cell_length_b 20.9297 _cell_length_c 12.064 _cell_angle_alpha 90.0 _cell_angle_beta 95.1846 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.227302590 0.900745970 0.021539000 C2 C 0.081106840 0.958823600 0.277820640 C3 C 0.318968950 0.986750650 -0.055703950 C4 C 0.381273440 1.030345360 -0.033656270 C5 C 0.206194850 0.928037320 0.213742240 C6 C 0.417795990 1.036833300 0.074769790 C7 C 0.044583370 0.952333680 0.169396770 C8 C 0.392050690 0.999734870 0.161261860 C9 C 0.264881240 0.838635580 0.067411870 C10 C 0.089359110 0.933560540 0.082765250 C11 C 0.294894520 0.912753350 0.222205620 C12 C 0.330516720 0.956825970 0.138771550 C13 C 0.302612650 0.727826960 0.067263350 C14 C 0.293929230 0.950325360 0.030149050 C15 C 0.265325020 0.780457240 0.013118090 C16 C 0.169605950 0.921537120 0.105121760 C17 C 0.162445420 0.946546150 0.299731960 C18 C 0.338400120 0.793436920 0.230085410 C19 C 0.301467460 0.845134270 0.176035700 C20 C 0.339130380 0.734313220 0.175691790 C21 C 0.379739630 0.620401410 0.180608460 C22 C 0.339733520 0.613295450 0.061831240 C23 C -0.086068620 0.983750200 0.230377990 C24 C -0.046056610 0.990865500 0.349151910 C25 C 0.509521830 1.119633720 0.014081130 C26 C 0.469508410 1.112530010 -0.104693810 N1 N 0.408793560 1.068218860 -0.117130510 N2 N 0.479541990 1.080788010 0.092905420 N3 N 0.304775320 0.668132330 0.016330480 N4 N 0.375513010 0.680696730 0.226374430 N5 N -0.036467390 0.965036370 0.151404680 N6 N 0.034281810 0.977602760 0.361437820 O1 O 0.339114740 0.563170080 0.012249520 O2 O 0.412462260 0.576199240 0.229973240 O3 O -0.155966090 0.993878690 0.208220550 O4 O -0.082616670 1.006929500 0.425945530 O5 O 0.563330200 1.156667530 0.036369000 O6 O 0.489974690 1.143650150 -0.181359690 H1 H 0.198901820 0.895700640 -0.062768880 H2 H 0.291100220 0.982095080 -0.139931930 H3 H 0.420724230 1.005126870 0.244901030 H4 H 0.060510200 0.928680620 -0.000872110 H5 H 0.323289580 0.917799570 0.306516530 H6 H 0.237229780 0.774926020 -0.070818630 H7 H 0.190141610 0.951709210 0.383961110 H8 H 0.366841290 0.797947770 0.314020520 H9 H -0.063670510 0.960550680 0.073533430 H10 H 0.059830520 0.982494920 0.440158260 H11 H 0.402137000 0.684646790 0.304670640 H12 H 0.278649270 0.662712770 -0.061967810 H13 H 0.382990180 1.064071100 -0.195848670 H14 H 0.506493560 1.086005790 0.170779880 #END data_TH5_01292 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.6381 _cell_length_b 7.5827 _cell_length_c 29.0042 _cell_angle_alpha 90.0 _cell_angle_beta 123.2053 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.390157900 1.233706490 0.574002070 C2 C 0.312247910 0.754321960 0.568734000 C3 C 0.479137850 1.303557150 0.664645180 C4 C 0.530673950 1.251080470 0.702882430 C5 C 0.378265230 0.913801910 0.565270380 C6 C 0.549418030 1.092296390 0.695333010 C7 C 0.293502480 0.913104180 0.576281380 C8 C 0.516645210 0.985820690 0.649539500 C9 C 0.387799580 1.228383650 0.519994190 C10 C 0.317400100 1.073068810 0.578317770 C11 C 0.424847270 0.939840740 0.560030050 C12 C 0.465833730 1.038604000 0.612002720 C13 C 0.370184890 1.334270150 0.433191460 C14 C 0.447056100 1.197676870 0.619565210 C15 C 0.369694880 1.360280470 0.480736680 C16 C 0.359486810 1.072870960 0.572832760 C17 C 0.354910630 0.755331130 0.563213520 C18 C 0.407196590 1.042543680 0.465626430 C19 C 0.406575700 1.069310010 0.512429820 C20 C 0.388925380 1.175482540 0.425639830 C21 C 0.371651610 1.277202820 0.335816550 C22 C 0.351120450 1.451145360 0.344088120 C23 C 0.224568090 0.756149710 0.580192550 C24 C 0.245106260 0.582205880 0.571929670 C25 C 0.636481990 1.139886720 0.780870200 C26 C 0.615947210 1.313821790 0.789142560 N1 N 0.564631630 1.352848880 0.749023820 N2 N 0.600941430 1.045261510 0.734400410 N3 N 0.352389260 1.462883300 0.392354460 N4 N 0.388690580 1.155284750 0.377724920 N5 N 0.250975050 0.905892630 0.581585590 N6 N 0.287284440 0.598312050 0.566960420 O1 O 0.335063980 1.568730450 0.310591230 O2 O 0.372708410 1.249887510 0.295433440 O3 O 0.187914160 0.760672540 0.585093910 O4 O 0.225567460 0.441809710 0.569953800 O5 O 0.680612160 1.090186310 0.812900750 O6 O 0.642967480 1.409024390 0.828068140 H1 H 0.375581710 1.357170610 0.579871550 H2 H 0.465013260 1.426722010 0.670871800 H3 H 0.531539990 0.863150040 0.644080000 H4 H 0.302586060 1.195248150 0.584178140 H5 H 0.439420260 0.816369610 0.554160300 H6 H 0.355106480 1.483687760 0.486182900 H7 H 0.369116030 0.631680690 0.557384420 H8 H 0.421621900 0.920111390 0.459380790 H9 H 0.237000090 1.019499660 0.587056200 H10 H 0.300385920 0.482593830 0.561534780 H11 H 0.402109230 1.041325090 0.371697480 H12 H 0.338735610 1.578246640 0.397230550 H13 H 0.551647710 1.467853490 0.755032270 H14 H 0.615031310 0.930950900 0.729502730 #END data_TH5_01293 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 40.5033 _cell_length_b 14.687 _cell_length_c 12.4966 _cell_angle_alpha 90.0 _cell_angle_beta 124.1622 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.333217910 1.254541500 0.465261280 C2 C 0.358459370 0.971629190 0.570777290 C3 C 0.310652220 1.353447430 0.586069330 C4 C 0.319647020 1.388041830 0.704116570 C5 C 0.375340200 1.130721520 0.607910390 C6 C 0.356098080 1.366527340 0.819321050 C7 C 0.322009190 0.993142330 0.455571390 C8 C 0.383591840 1.310393840 0.816599170 C9 C 0.369289050 1.285863200 0.465725290 C10 C 0.312258990 1.084140290 0.416578810 C11 C 0.400678490 1.214723000 0.678471780 C12 C 0.374473810 1.276539140 0.699671320 C13 C 0.404512530 1.354934760 0.383072610 C14 C 0.337957180 1.298094050 0.584258310 C15 C 0.368523750 1.330866260 0.367141750 C16 C 0.338823730 1.152273950 0.492497900 C17 C 0.385199520 1.041090160 0.647114910 C18 C 0.441463470 1.287807020 0.597661790 C19 C 0.405806230 1.264307020 0.581136070 C20 C 0.440963630 1.333415040 0.498272550 C21 C 0.478976550 1.403613650 0.418474870 C22 C 0.439045940 1.427184640 0.292276450 C23 C 0.302906560 0.830157530 0.411888520 C24 C 0.342835250 0.806590910 0.538099870 C25 C 0.338925110 1.458214400 0.948264340 C26 C 0.298993000 1.481776700 0.822063210 N1 N 0.293187140 1.444111840 0.711363300 N2 N 0.363797370 1.402434360 0.934530480 N3 N 0.405424110 1.400342160 0.286782480 N4 N 0.476035400 1.358652010 0.509940400 N5 N 0.296315920 0.921873100 0.382658520 N6 N 0.366926200 0.880198580 0.605821570 O1 O 0.437390850 1.466410400 0.204485400 O2 O 0.510587640 1.423216450 0.435829630 O3 O 0.279106610 0.772251260 0.343538740 O4 O 0.352298860 0.729051920 0.574908450 O5 O 0.347745450 1.486660860 1.051812010 O6 O 0.274542670 1.529846220 0.820469460 H1 H 0.304874620 1.271268380 0.375680130 H2 H 0.282351360 1.370518390 0.497439650 H3 H 0.411723940 1.294152390 0.906331690 H4 H 0.283964210 1.100061050 0.327228100 H5 H 0.429021160 1.197988950 0.768050750 H6 H 0.340468590 1.347842940 0.277583250 H7 H 0.413339240 1.023702860 0.736123720 H8 H 0.469842600 1.271465090 0.686457630 H9 H 0.269883230 0.936355440 0.299216150 H10 H 0.393136260 0.863611500 0.688773230 H11 H 0.502591260 1.343573890 0.592584070 H12 H 0.379334820 1.416334060 0.203040450 H13 H 0.266740550 1.460233150 0.628966660 H14 H 0.389997470 1.387492470 1.018518390 #END data_TH5_01294 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.8127 _cell_length_b 10.4443 _cell_length_c 90.4817 _cell_angle_alpha 90.0 _cell_angle_beta 18.9143 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.152384830 1.135127310 0.931223950 C2 C 0.054935860 1.541195400 0.950454540 C3 C 0.245651170 1.015318840 0.885807010 C4 C 0.374074980 1.002422420 0.844818810 C5 C 0.259138880 1.357259180 0.905036500 C6 C 0.532674640 1.082649750 0.807833310 C7 C -0.103663270 1.460970230 0.987440430 C8 C 0.563013040 1.175859690 0.811797800 C9 C 0.282192810 1.123082870 0.915058600 C10 C -0.080155620 1.328030310 0.983068700 C11 C 0.445906540 1.283606890 0.862774610 C12 C 0.435552300 1.187940700 0.852375540 C13 C 0.389066460 1.044425320 0.914234910 C14 C 0.276668010 1.107566600 0.889427580 C15 C 0.255869500 1.043967410 0.933144480 C16 C 0.100253310 1.276888490 0.942088840 C17 C 0.237215620 1.488568720 0.909056880 C18 C 0.573220810 1.204513540 0.859138990 C19 C 0.441076250 1.203458600 0.878007240 C20 C 0.547659000 1.124658430 0.877251640 C21 C 0.665254080 1.047325310 0.874668310 C22 C 0.491519170 0.959436770 0.915182960 C23 C -0.321575090 1.646816300 1.035990920 C24 C -0.147833920 1.734700410 0.995472460 C25 C 0.640471480 0.978049630 0.760125170 C26 C 0.466723320 0.890170550 0.800642660 N1 N 0.349476710 0.911046190 0.839360830 N2 N 0.656704000 1.066458400 0.767715080 N3 N 0.369321550 0.966578200 0.931160230 N4 N 0.676535480 1.122005660 0.859519150 N5 N -0.282307470 1.517458200 1.027974540 N6 N 0.024919850 1.672865810 0.956329330 O1 O 0.464577590 0.889316880 0.931722820 O2 O 0.783068950 1.050409350 0.857450040 O3 O -0.480801450 1.688527360 1.072189300 O4 O -0.162311630 1.849628540 0.997911950 O5 O 0.754206000 0.969909650 0.724280700 O6 O 0.435691340 0.808823910 0.798556340 H1 H 0.029059620 1.072747360 0.959983620 H2 H 0.123329250 0.952727420 0.914232020 H3 H 0.686232000 1.237481010 0.782962040 H4 H -0.203869560 1.266774450 1.011908570 H5 H 0.569222650 1.345995120 0.834017080 H6 H 0.133592650 0.981495700 0.961770010 H7 H 0.359048980 1.551520630 0.880635420 H8 H 0.696478650 1.266261970 0.830506670 H9 H -0.398187730 1.460742590 1.054984350 H10 H 0.138100940 1.732015520 0.929920050 H11 H 0.791772960 1.179418190 0.832805580 H12 H 0.255496500 0.908124510 0.957864070 H13 H 0.235576360 0.852427180 0.865776010 H14 H 0.771875510 1.123697830 0.740711440 #END data_TH5_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 25.9274 _cell_length_b 25.9274 _cell_length_c 25.9274 _cell_angle_alpha 119.0787 _cell_angle_beta 119.0787 _cell_angle_gamma 119.0787 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.787818850 0.456965850 0.797415280 C2 C 0.709095040 0.198089000 0.600341170 C3 C 0.929562810 0.656093130 0.890864510 C4 C 0.916537710 0.665775820 0.838866970 C5 C 0.625764460 0.221594000 0.564030390 C6 C 0.768752740 0.510434780 0.660385300 C7 C 0.856875230 0.353424600 0.778819110 C8 C 0.633841740 0.345250490 0.533716490 C9 C 0.605642780 0.303357330 0.657153160 C10 C 0.888898200 0.443102900 0.849929330 C11 C 0.514310820 0.169472850 0.467096100 C12 C 0.647761440 0.336898490 0.586182250 C13 C 0.401449030 0.153427610 0.546794380 C14 C 0.795811670 0.492519520 0.764985600 C15 C 0.578313210 0.306709200 0.691693190 C16 C 0.773814220 0.377212990 0.742832380 C17 C 0.593174210 0.132259700 0.492777220 C18 C 0.282589210 -0.004139860 0.334545380 C19 C 0.457589170 0.147732240 0.478347610 C20 C 0.253662940 -0.001917890 0.368312210 C21 C 0.036272730 -0.163722580 0.246206840 C22 C 0.198165680 0.006449480 0.441726030 C23 C 0.949664260 0.336442720 0.824587670 C24 C 0.787784340 0.166285910 0.629074830 C25 C 0.886306630 0.681766350 0.728202290 C26 C 1.048206840 0.851939710 0.923725980 N1 N 1.047586680 0.827219970 0.960358470 N2 N 0.761309560 0.526304980 0.614616750 N3 N 0.366369350 0.149636830 0.574086650 N4 N 0.080085040 -0.151293230 0.228339210 N5 N 0.968656990 0.414120900 0.880930270 N6 N 0.682378170 0.113206200 0.535189860 O1 O 0.178748970 0.013580740 0.476266660 O2 O -0.118015000 -0.298350690 0.117862000 O3 O 1.052485400 0.397237150 0.921404400 O4 O 0.755751770 0.085331120 0.563011830 O5 O 0.870342640 0.684695610 0.678286750 O6 O 1.167137610 0.996651050 1.036713490 H1 H 0.902731820 0.577752810 0.936197150 H2 H 1.044517200 0.777140210 1.029367380 H3 H 0.519999430 0.225800000 0.395895040 H4 H 1.003683750 0.563244900 0.988260060 H5 H 0.399400760 0.048684020 0.328315370 H6 H 0.691776560 0.426274180 0.829350840 H7 H 0.479154230 0.011898540 0.354778910 H8 H 0.167247130 -0.125084790 0.195873080 H9 H 1.075920120 0.526133160 1.010052160 H10 H 0.576214100 0.000879740 0.406545320 H11 H -0.027988610 -0.264463450 0.098721150 H12 H 0.471737320 0.260819460 0.702243360 H13 H 1.155122060 0.940552100 1.089743590 H14 H 0.655394860 0.415280580 0.486222700 #END data_TH5_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 12.2226 _cell_length_b 17.5415 _cell_length_c 22.7939 _cell_angle_alpha 90.0 _cell_angle_beta 130.5016 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.403992460 0.272529700 0.059907260 C2 C 0.227758440 0.187155650 0.160377570 C3 C 0.262235510 0.379874360 -0.043064520 C4 C 0.205605580 0.453859090 -0.060748600 C5 C 0.354878360 0.281214470 0.147987580 C6 C 0.223354500 0.498529460 -0.004089250 C7 C 0.210013480 0.142483910 0.103720830 C8 C 0.297747800 0.469261030 0.070312500 C9 C 0.561974760 0.286576660 0.130131860 C10 C 0.265217720 0.167531980 0.069086720 C11 C 0.436840170 0.355201120 0.164768040 C12 C 0.353287570 0.396183010 0.087273110 C13 C 0.819009800 0.278208040 0.209073540 C14 C 0.335509080 0.351432470 0.030511770 C15 C 0.680526610 0.260091470 0.140934220 C16 C 0.337098460 0.236463000 0.091227070 C17 C 0.300729630 0.256923330 0.182463310 C18 C 0.716045120 0.349470630 0.254315200 C19 C 0.579756760 0.331325480 0.186895280 C20 C 0.836759960 0.322873690 0.265735360 C21 C 1.102532370 0.316345530 0.349753300 C22 C 1.083087820 0.267413930 0.287683900 C23 C 0.078177510 0.043430610 0.113852900 C24 C 0.097605020 0.092370700 0.175913920 C25 C 0.090245650 0.606190790 -0.095513450 C26 C 0.070792550 0.557253740 -0.157583280 N1 N 0.130851820 0.485271520 -0.133984230 N2 N 0.165231130 0.571803870 -0.024228200 N3 N 0.942096890 0.252979790 0.222857000 N4 N 0.976481330 0.339501470 0.332620740 N5 N 0.136713100 0.073483460 0.083533930 N6 N 0.171098410 0.160015190 0.193290360 O1 O 1.184382010 0.243452730 0.295406540 O2 O 1.220025000 0.333160830 0.409180060 O3 O 0.016013430 -0.016980360 0.093307740 O4 O 0.051611360 0.072737740 0.207066640 O5 O 0.043001550 0.670142990 -0.108530140 O6 O 0.007328550 0.580431790 -0.222314890 H1 H 0.390191550 0.237793550 0.015851520 H2 H 0.247902020 0.345766940 -0.087344410 H3 H 0.310886110 0.504311820 0.113751610 H4 H 0.250891140 0.132519070 0.025283400 H5 H 0.450636390 0.389932800 0.208824770 H6 H 0.667969250 0.225476590 0.097434900 H7 H 0.313886100 0.291069360 0.226381920 H8 H 0.730968560 0.384007090 0.298541320 H9 H 0.123063560 0.040600640 0.042704870 H10 H 0.183068420 0.191653890 0.234284740 H11 H 0.991003230 0.371703430 0.374059560 H12 H 0.930982330 0.220664690 0.182464990 H13 H 0.117154590 0.453688100 -0.175508220 H14 H 0.177181550 0.604740150 0.016080550 #END data_TH5_01297 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.6557 _cell_length_b 31.4007 _cell_length_c 17.9643 _cell_angle_alpha 90.0 _cell_angle_beta 123.8337 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.293655120 0.898027830 0.133086140 C2 C -0.062388590 0.913399230 -0.096152100 C3 C 0.347599610 0.932655070 0.283069450 C4 C 0.325877820 0.935157820 0.350536500 C5 C 0.083435690 0.880766100 0.044289510 C6 C 0.238368030 0.909666500 0.345911750 C7 C 0.025120190 0.938889390 -0.091529750 C8 C 0.172486260 0.881646830 0.273813920 C9 C 0.316267110 0.850403960 0.132302240 C10 C 0.142491080 0.935206140 -0.018397340 C11 C 0.131698110 0.850850720 0.124525790 C12 C 0.194496590 0.879378830 0.207513350 C13 C 0.418259170 0.787507360 0.134292050 C14 C 0.282166240 0.904915610 0.212147420 C15 C 0.410591820 0.831969530 0.135603300 C16 C 0.171102420 0.906303030 0.048921480 C17 C -0.032621830 0.884197340 -0.027648210 C18 C 0.235477100 0.780960380 0.126339060 C19 C 0.228597010 0.824866320 0.127665750 C20 C 0.330746000 0.762015910 0.129660970 C21 C 0.431786920 0.695991390 0.131505850 C22 C 0.527651640 0.723916220 0.136575720 C23 C -0.121093590 0.973713440 -0.236088540 C24 C -0.216959230 0.945792370 -0.241148200 C25 C 0.279305340 0.939655940 0.488329890 C26 C 0.375162560 0.967583170 0.493392280 N1 N 0.389261910 0.962579250 0.423454160 N2 N 0.219742420 0.913199820 0.414495050 N3 N 0.511450940 0.767307050 0.137481660 N4 N 0.341922090 0.717926350 0.128507090 N5 N -0.008472880 0.967506070 -0.161169730 N6 N -0.177987330 0.918125630 -0.170127850 O1 O 0.611028400 0.708787710 0.139536700 O2 O 0.435308980 0.657598610 0.130259170 O3 O -0.143255310 0.999217430 -0.293767560 O4 O -0.318991160 0.948038230 -0.303036720 O5 O 0.257979550 0.940916560 0.545105430 O6 O 0.433690790 0.992114190 0.554380770 H1 H 0.361698610 0.917849140 0.136679740 H2 H 0.415545560 0.952526340 0.287287980 H3 H 0.104944570 0.862053970 0.270870620 H4 H 0.209559890 0.955089710 -0.015464680 H5 H 0.063648240 0.831030630 0.120925560 H6 H 0.478806590 0.851413280 0.139197410 H7 H -0.101035210 0.864613990 -0.031875760 H8 H 0.168201020 0.760937840 0.122761870 H9 H 0.053755870 0.986127830 -0.158763080 H10 H -0.242145750 0.899934800 -0.174392860 H11 H 0.279405540 0.699101250 0.125180490 H12 H 0.575318940 0.785298650 0.140832280 H13 H 0.452733390 0.981192650 0.427704110 H14 H 0.156836620 0.894993710 0.412072100 #END data_TH5_01298 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 45.5197 _cell_length_b 12.0624 _cell_length_c 12.3827 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.627809340 0.129675210 0.093699670 C2 C 0.550540800 0.333458200 0.065545370 C3 C 0.631615120 -0.042461390 -0.032264200 C4 C 0.632534790 -0.083592200 -0.138040330 C5 C 0.597849010 0.270701070 0.004272230 C6 C 0.630947000 -0.010484270 -0.225847400 C7 C 0.552128770 0.260354210 0.153354040 C8 C 0.628436980 0.103830240 -0.207970170 C9 C 0.652832900 0.214175540 0.092396350 C10 C 0.576778360 0.192082490 0.166448540 C11 C 0.624870470 0.264978140 -0.068805770 C12 C 0.627543420 0.143720650 -0.103312270 C13 C 0.696728080 0.305600970 0.153775290 C14 C 0.629134670 0.070480720 -0.015346510 C15 C 0.675388650 0.222940800 0.166732790 C16 C 0.599439620 0.197462880 0.092238070 C17 C 0.573600900 0.338372180 -0.009263290 C18 C 0.672210060 0.369239910 -0.008963700 C19 C 0.651241780 0.287418730 0.004432820 C20 C 0.695139360 0.378713920 0.065973160 C21 C 0.740312390 0.476365270 0.125123930 C22 C 0.742052170 0.396275680 0.221309560 C23 C 0.503441370 0.321639680 0.220636560 C24 C 0.501700540 0.401716070 0.124438760 C25 C 0.634368510 -0.165880840 -0.356426890 C26 C 0.636105500 -0.245968410 -0.260237430 N1 N 0.635014600 -0.196655260 -0.159585360 N2 N 0.631938330 -0.055036140 -0.329679820 N3 N 0.719915260 0.318050680 0.226338380 N4 N 0.716836990 0.459684160 0.056254500 N5 N 0.528684600 0.258219480 0.225784390 N6 N 0.525609600 0.399838610 0.055692860 O1 O 0.761460460 0.401798930 0.287533570 O2 O 0.758274080 0.548598770 0.111204440 O3 O 0.484033260 0.315039060 0.286767570 O4 O 0.480840590 0.461819240 0.110417250 O5 O 0.635080610 -0.198127620 -0.448684000 O6 O 0.638261710 -0.344940120 -0.272355450 H1 H 0.629043530 0.072830520 0.161977600 H2 H 0.632860840 -0.099763770 0.035143350 H3 H 0.627222930 0.159713040 -0.276507070 H4 H 0.577789200 0.135778420 0.234702260 H5 H 0.623634290 0.321826250 -0.137080500 H6 H 0.676820560 0.166763900 0.234984300 H7 H 0.572154170 0.395256150 -0.076952420 H8 H 0.671181980 0.426258970 -0.076648500 H9 H 0.529518910 0.205847730 0.289601860 H10 H 0.524149680 0.453042440 -0.007314340 H11 H 0.715981550 0.513083760 -0.006745890 H12 H 0.721352200 0.265864150 0.290155060 H13 H 0.636179220 -0.250471860 -0.096989970 H14 H 0.630813250 -0.003265870 -0.393901680 #END data_TH5_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 27.8635 _cell_length_b 12.1014 _cell_length_c 25.1029 _cell_angle_alpha 90.0 _cell_angle_beta 126.9311 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.175115010 0.185286680 0.052133340 C2 C 0.010247180 0.368611570 -0.043511650 C3 C 0.243006070 0.171301650 0.181531840 C4 C 0.248817420 0.137265020 0.238511420 C5 C 0.070807040 0.206718350 0.011160890 C6 C 0.200552360 0.085860690 0.232215480 C7 C 0.058510730 0.420014810 -0.037218210 C8 C 0.146425050 0.068442400 0.168933680 C9 C 0.155302530 0.078392200 0.011649530 C10 C 0.113227670 0.364137090 -0.006495730 C11 C 0.085789460 0.090152850 0.040480700 C12 C 0.141072860 0.102297250 0.112958980 C13 C 0.156401850 -0.066979670 -0.052964020 C14 C 0.189425590 0.153792470 0.119266270 C15 C 0.179983670 0.032026700 -0.017233640 C16 C 0.119158390 0.258215270 0.017467240 C17 C 0.016647330 0.261273780 -0.019090870 C18 C 0.083400030 -0.070829380 -0.029838820 C19 C 0.106948690 0.026896470 0.005339860 C20 C 0.108134320 -0.118380410 -0.059264210 C21 C 0.107013020 -0.270636530 -0.126153590 C22 C 0.159886650 -0.214327110 -0.119254040 C23 C -0.001658890 0.589288590 -0.093292650 C24 C -0.054528760 0.532981530 -0.100181490 C25 C 0.259507420 0.066449010 0.354837200 C26 C 0.312378310 0.122768520 0.361734310 N1 N 0.301817990 0.152936270 0.302430740 N2 N 0.208321960 0.053360950 0.290235140 N3 N 0.179603200 -0.117194260 -0.083043430 N4 N 0.086100130 -0.216762870 -0.095249930 N5 N 0.050140550 0.526848760 -0.062224400 N6 N -0.043354030 0.427270430 -0.074420940 O1 O 0.182397790 -0.252725910 -0.143878490 O2 O 0.085481810 -0.355956850 -0.156515900 O3 O -0.005433590 0.681620910 -0.113708300 O4 O -0.102348310 0.578407640 -0.126328900 O5 O 0.262771900 0.036014120 0.402721250 O6 O 0.359689470 0.139265760 0.415364920 H1 H 0.212643480 0.225258740 0.057027320 H2 H 0.280642510 0.211014940 0.186954330 H3 H 0.109336270 0.028576150 0.164609500 H4 H 0.150310550 0.404676130 -0.001873760 H5 H 0.048258140 0.050187690 0.035583810 H6 H 0.217353350 0.071147540 -0.012654050 H7 H -0.020994330 0.222225900 -0.024217440 H8 H 0.046040260 -0.111287140 -0.035014090 H9 H 0.084591570 0.565037870 -0.058044180 H10 H -0.078606940 0.391221560 -0.079325240 H11 H 0.051253970 -0.254847390 -0.100225080 H12 H 0.214463440 -0.081034820 -0.078926300 H13 H 0.337062570 0.189962890 0.307768180 H14 H 0.173861980 0.016134510 0.286480120 #END data_TH5_01300 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 22.3585 _cell_length_b 7.8414 _cell_length_c 19.15 _cell_angle_alpha 90.0 _cell_angle_beta 58.1759 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.730527300 0.940797890 0.585382400 C2 C 0.752827510 1.399865590 0.450336340 C3 C 0.844574480 0.805680680 0.566269430 C4 C 0.903585050 0.824703790 0.573141680 C5 C 0.748539290 1.248138210 0.562062680 C6 C 0.914439160 0.977868890 0.602641740 C7 C 0.741971020 1.246703780 0.420837590 C8 C 0.866295350 1.112172440 0.625297940 C9 C 0.670415220 0.983850150 0.672440040 C10 C 0.734371680 1.093462850 0.462393510 C11 C 0.750614970 1.224264530 0.639978030 C12 C 0.808196480 1.092321700 0.618316420 C13 C 0.559854480 0.946492010 0.799793270 C14 C 0.797322020 0.938878460 0.588764590 C15 C 0.610176810 0.888736310 0.720825450 C16 C 0.737664880 1.094698690 0.532509650 C17 C 0.756094970 1.399954520 0.521424110 C18 C 0.631891360 1.195231960 0.779853450 C19 C 0.681287330 1.137295510 0.701992810 C20 C 0.570705670 1.099662220 0.829291630 C21 C 0.457255670 1.068313380 0.961946640 C22 C 0.445367490 0.900525100 0.929631280 C23 C 0.745867440 1.395939440 0.304301360 C24 C 0.757766970 1.563722370 0.336612180 C25 C 1.024492080 0.867366540 0.587895080 C26 C 1.012604690 0.699584950 0.555572680 N1 N 0.952826930 0.694497940 0.551309230 N2 N 0.973853840 0.991199910 0.608453360 N3 N 0.498239300 0.855549640 0.851068530 N4 N 0.519258580 1.152266970 0.908209970 N5 N 0.739082020 1.252582280 0.349906140 N6 N 0.760106240 1.549279130 0.407053070 O1 O 0.393353990 0.814673050 0.970363910 O2 O 0.415152490 1.122231350 1.029606500 O3 O 0.742724640 1.390690260 0.243309810 O4 O 0.764546660 1.698254230 0.302534220 O5 O 1.074683020 0.888630110 0.594667080 O6 O 1.052895600 0.581069660 0.535407700 H1 H 0.722086490 0.821703420 0.562443190 H2 H 0.836660100 0.686586640 0.543363740 H3 H 0.875187930 1.230212870 0.648060390 H4 H 0.725989770 0.975597120 0.439041900 H5 H 0.759055420 1.343365990 0.662912600 H6 H 0.601267750 0.769993040 0.698576610 H7 H 0.764515750 1.519220290 0.543746740 H8 H 0.639782000 1.313631410 0.803273940 H9 H 0.731267380 1.142984520 0.327867070 H10 H 0.767976760 1.660886040 0.427615270 H11 H 0.526363170 1.262623590 0.930357410 H12 H 0.489668000 0.744698330 0.830608260 H13 H 0.945698830 0.583144400 0.529890750 H14 H 0.982398350 1.101048740 0.629649630 #END data_TH5_01301 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 41.608 _cell_length_b 11.1662 _cell_length_c 13.7998 _cell_angle_alpha 90.0 _cell_angle_beta 93.0841 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.132111160 0.758164910 0.398886430 C2 C 0.090344330 0.585007350 0.143343280 C3 C 0.177342850 0.644120620 0.498482920 C4 C 0.207922730 0.591353460 0.500164590 C5 C 0.132632340 0.694956120 0.229314320 C6 C 0.225635060 0.592175630 0.416580900 C7 C 0.072631430 0.584188270 0.226924640 C8 C 0.212785640 0.645762380 0.331227600 C9 C 0.139158470 0.884601180 0.363243910 C10 C 0.085080710 0.639214770 0.312149250 C11 C 0.164891290 0.759686060 0.244195830 C12 C 0.182586080 0.697632190 0.330200530 C13 C 0.138363820 1.100002810 0.362874790 C14 C 0.164842020 0.696810660 0.413935880 C15 C 0.129907940 0.990977300 0.404858760 C16 C 0.114887840 0.694133210 0.313047580 C17 C 0.120525460 0.640855940 0.144894510 C18 C 0.165347570 0.992624400 0.237599930 C19 C 0.156901820 0.885425570 0.279506880 C20 C 0.156074110 1.100825940 0.279287590 C21 C 0.156087130 1.322892290 0.275001650 C22 C 0.136685270 1.321990500 0.366565810 C23 C 0.028209370 0.470839470 0.142212450 C24 C 0.047614710 0.471727060 0.050653580 C25 C 0.270866620 0.483479150 0.501543610 C26 C 0.251462300 0.482570150 0.593104090 N1 N 0.221639350 0.537039510 0.583450560 N2 N 0.255950390 0.538629890 0.421537600 N3 N 0.129650830 1.209743660 0.401891580 N4 N 0.163957290 1.211337840 0.239968340 N5 N 0.042719360 0.527590260 0.222094810 N6 N 0.077030260 0.529186000 0.060184210 O1 O 0.128258530 1.413294950 0.404582130 O2 O 0.163829100 1.414947660 0.236745340 O3 O 0.002130730 0.423695760 0.143722970 O4 O 0.037705070 0.425310240 -0.024112360 O5 O 0.297273660 0.438929340 0.500123980 O6 O 0.261701520 0.437252210 0.667964090 H1 H 0.118337800 0.757525670 0.463877180 H2 H 0.163830310 0.643002170 0.563583620 H3 H 0.226695010 0.645910730 0.266922130 H4 H 0.071174650 0.638070540 0.376455190 H5 H 0.178662640 0.760321210 0.179201010 H6 H 0.116194470 0.991331730 0.469563130 H7 H 0.134041770 0.640987930 0.079795160 H8 H 0.179053130 0.994252890 0.172891980 H9 H 0.029647890 0.526276060 0.281881340 H10 H 0.089542380 0.529047300 -0.000740890 H11 H 0.176742470 1.213360350 0.179607960 H12 H 0.116854160 1.210576680 0.462246520 H13 H 0.209132130 0.535730650 0.644376710 H14 H 0.269026290 0.538520010 0.361750980 #END data_TH5_01302 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 34.2996 _cell_length_b 16.6145 _cell_length_c 10.4426 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.358860710 0.002508310 0.298096850 C2 C 0.342906880 -0.101551110 -0.075818480 C3 C 0.410005810 -0.064320520 0.448416100 C4 C 0.448946600 -0.086498800 0.468437460 C5 C 0.378326910 -0.020794530 0.075892680 C6 C 0.477118500 -0.069689710 0.374934330 C7 C 0.314734330 -0.118358140 0.017681540 C8 C 0.466378870 -0.030687110 0.261310760 C9 C 0.362693780 0.092413660 0.269666910 C10 C 0.318480420 -0.086060210 0.141024030 C11 C 0.410998620 0.033616820 0.125047640 C12 C 0.427880630 -0.009010770 0.242325460 C13 C 0.348833020 0.233828430 0.288795080 C14 C 0.399657960 -0.025848800 0.335998760 C15 C 0.341735220 0.154115890 0.325908790 C16 C 0.350103980 -0.037633430 0.169562860 C17 C 0.374855790 -0.052426440 -0.046079140 C18 C 0.398104570 0.187751860 0.138797120 C19 C 0.390915600 0.109253440 0.175991190 C20 C 0.377002790 0.250637690 0.195286050 C21 C 0.364037270 0.397190040 0.210637070 C22 C 0.333177510 0.378775950 0.313068900 C23 C 0.276900750 -0.202372880 -0.134332370 C24 C 0.307764980 -0.183967280 -0.236756130 C25 C 0.529240510 -0.131441580 0.507056770 C26 C 0.498378640 -0.149861020 0.609481360 N1 N 0.460931980 -0.125399010 0.579998500 N2 N 0.515504760 -0.092839050 0.398869910 N3 N 0.328533950 0.298244460 0.342433920 N4 N 0.383102020 0.330806110 0.161289130 N5 N 0.283437530 -0.167514700 -0.016116420 N6 N 0.338009600 -0.134951540 -0.197241620 O1 O 0.314412700 0.431288850 0.363914680 O2 O 0.370986800 0.465044550 0.176162750 O3 O 0.248974610 -0.244391270 -0.156282190 O4 O 0.305555290 -0.210659340 -0.344033010 O5 O 0.563061300 -0.149618560 0.520771990 O6 O 0.506486530 -0.183391330 0.708524680 H1 H 0.336954290 -0.010562100 0.370799700 H2 H 0.388424760 -0.077609430 0.521409110 H3 H 0.488413750 -0.017956120 0.189539000 H4 H 0.296509310 -0.099445040 0.212705510 H5 H 0.432903300 0.046684120 0.052337710 H6 H 0.319864760 0.141754610 0.398383550 H7 H 0.396500490 -0.039785050 -0.119160110 H8 H 0.419846750 0.201414730 0.066497770 H9 H 0.262857980 -0.180182920 0.050397290 H10 H 0.358120680 -0.123350420 -0.265763710 H11 H 0.403353650 0.343882390 0.093894950 H12 H 0.308097510 0.287042550 0.410080280 H13 H 0.440913670 -0.137950490 0.648389920 H14 H 0.536175220 -0.081105850 0.332225870 #END data_TH5_01303 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 12.4185 _cell_length_b 21.342 _cell_length_c 12.0797 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.492505310 0.520183220 0.301521470 C2 C 0.674250870 0.377878510 0.131522320 C3 C 0.581069220 0.630049030 0.322917390 C4 C 0.624790300 0.682920490 0.270861380 C5 C 0.563653730 0.470393090 0.134510760 C6 C 0.629269170 0.685973260 0.155031490 C7 C 0.669769490 0.374823970 0.247350790 C8 C 0.590034790 0.636157070 0.091136810 C9 C 0.381519780 0.516011710 0.247294300 C10 C 0.611760120 0.419943630 0.306888000 C11 C 0.500794940 0.525832200 0.087152960 C12 C 0.547018940 0.584149990 0.143187760 C13 C 0.188676000 0.506660240 0.238541040 C14 C 0.542529990 0.581092280 0.259226980 C15 C 0.283675920 0.509850440 0.300876500 C16 C 0.559166230 0.467334040 0.250548790 C17 C 0.620725960 0.426055140 0.075104400 C18 C 0.292637380 0.515952010 0.069097950 C19 C 0.386006390 0.519067630 0.131254560 C20 C 0.193154540 0.509708520 0.122711350 C21 C -0.005412830 0.500219430 0.108268380 C22 C -0.010318500 0.496877890 0.235154700 C23 C 0.783541860 0.279310220 0.249689940 C24 C 0.788459420 0.282659660 0.122803200 C25 C 0.714300730 0.791070350 0.161603820 C26 C 0.709402100 0.787723880 0.288491270 N1 N 0.664757350 0.733546960 0.331137530 N2 N 0.673435570 0.739460460 0.106759620 N3 N 0.087981490 0.500449520 0.288394170 N4 N 0.096657690 0.506352090 0.064014280 N5 N 0.724217730 0.326094160 0.300042550 N6 N 0.732890980 0.332007940 0.075667030 O1 O -0.094442920 0.491504870 0.284328100 O2 O -0.085451380 0.497641500 0.051733070 O3 O 0.828548570 0.238531880 0.301228450 O4 O 0.837573830 0.244676560 0.068629730 O5 O 0.751391750 0.835792550 0.113743570 O6 O 0.742421970 0.829655250 0.346345900 H1 H 0.489022860 0.517807750 0.391587370 H2 H 0.577977530 0.628155410 0.412635910 H3 H 0.593882950 0.638988880 0.001526400 H4 H 0.608803690 0.417154070 0.396538330 H5 H 0.504281650 0.528203250 -0.002913120 H6 H 0.279321250 0.507447650 0.390501690 H7 H 0.624700790 0.427991670 -0.014574570 H8 H 0.295216870 0.518267680 -0.020606930 H9 H 0.721709300 0.323274590 0.383665750 H10 H 0.736861160 0.333603300 -0.007997170 H11 H 0.098612820 0.508494430 -0.019687400 H12 H 0.083470000 0.498181490 0.371981000 H13 H 0.662083310 0.732013290 0.414859930 H14 H 0.677219280 0.742339710 0.023193270 #END data_TH5_01304 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 24.8623 _cell_length_b 24.8623 _cell_length_c 19.6738 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.492407700 -0.056329990 0.399414980 C2 C 0.563581830 -0.213839110 0.412704520 C3 C 0.556862580 0.024952790 0.381632170 C4 C 0.595846940 0.049763040 0.340856460 C5 C 0.533676760 -0.136488500 0.349730910 C6 C 0.612495120 0.025312000 0.280196890 C7 C 0.546932220 -0.189389560 0.473363600 C8 C 0.590177620 -0.023975530 0.260250730 C9 C 0.446377030 -0.064439480 0.348935270 C10 C 0.523513040 -0.138136890 0.472000640 C11 C 0.523218840 -0.101582650 0.287151660 C12 C 0.551725020 -0.048186440 0.300798120 C13 C 0.355681250 -0.060596320 0.306635550 C14 C 0.535045970 -0.023690640 0.361566650 C15 C 0.393088970 -0.050306220 0.358297510 C16 C 0.516998200 -0.111994070 0.410499700 C17 C 0.556829390 -0.187063310 0.350616180 C18 C 0.426400340 -0.099238650 0.236919080 C19 C 0.463054640 -0.088936590 0.288166760 C20 C 0.372328190 -0.085050660 0.245977970 C21 C 0.279622770 -0.082228030 0.199534990 C22 C 0.261386400 -0.055441130 0.265983770 C23 C 0.576967750 -0.267982220 0.541113360 C24 C 0.595211560 -0.294764100 0.474663470 C25 C 0.675958430 0.099874270 0.256020780 C26 C 0.657724040 0.126657290 0.322473820 N1 N 0.619128240 0.098782770 0.358722980 N2 N 0.651378910 0.051417610 0.241217810 N3 N 0.301503830 -0.047161400 0.313459810 N4 N 0.333751230 -0.094535050 0.195957970 N5 N 0.554428520 -0.217491780 0.533955040 N6 N 0.586676660 -0.264855850 0.416449920 O1 O 0.215181270 -0.042637660 0.275682330 O2 O 0.248612480 -0.091732200 0.153870070 O3 O 0.582092120 -0.289762440 0.595572240 O4 O 0.615541330 -0.338854030 0.473761830 O5 O 0.709442200 0.119979450 0.219561040 O6 O 0.676020060 0.169073700 0.341382120 H1 H 0.479462240 -0.037318890 0.446582840 H2 H 0.544253650 0.044219510 0.428492900 H3 H 0.603345960 -0.042565200 0.213199360 H4 H 0.510763920 -0.119565860 0.519247750 H5 H 0.536165270 -0.120597400 0.239986530 H6 H 0.379784790 -0.031358070 0.405058700 H7 H 0.569853760 -0.206347690 0.303948830 H8 H 0.438869290 -0.118151980 0.189769410 H9 H 0.542600960 -0.200348820 0.578175150 H10 H 0.598899300 -0.283022560 0.373061960 H11 H 0.345171660 -0.112166360 0.151873660 H12 H 0.288880570 -0.029480180 0.356984760 H13 H 0.607514960 0.116922630 0.402395400 H14 H 0.663805860 0.034247390 0.197277820 #END data_TH5_01305 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 15.2429 _cell_length_b 17.1857 _cell_length_c 24.044 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.138910850 0.413574060 0.575978470 C2 C 0.197780950 0.299896460 0.731111210 C3 C 0.059624950 0.547551480 0.580584670 C4 C 0.061087810 0.624831230 0.599143100 C5 C 0.225247790 0.396472840 0.660823250 C6 C 0.132876750 0.652459290 0.629768550 C7 C 0.125994480 0.272266330 0.700485510 C8 C 0.203276430 0.602835970 0.641869010 C9 C 0.225437820 0.408140790 0.544075870 C10 C 0.103877550 0.307122110 0.649701240 C11 C 0.271771920 0.464704900 0.632657970 C12 C 0.201297500 0.526646480 0.623394530 C13 C 0.321267850 0.378833660 0.467400030 C14 C 0.129379590 0.498968950 0.592712760 C15 C 0.237047500 0.379797460 0.490748230 C16 C 0.153330280 0.368794150 0.630142720 C17 C 0.247530050 0.362411320 0.710985600 C18 C 0.380701020 0.435073490 0.552031920 C19 C 0.297357540 0.435816050 0.574757230 C20 C 0.393057850 0.406456380 0.498026400 C21 C 0.495194070 0.377548990 0.420422850 C22 C 0.416551660 0.347286880 0.386873730 C23 C 0.094334130 0.171412360 0.771498000 C24 C 0.172969590 0.201685100 0.805050270 C25 C 0.065830570 0.783481850 0.637844470 C26 C -0.012814660 0.753214470 0.604299260 N1 N -0.007503030 0.676219530 0.588071740 N2 N 0.131560800 0.729738830 0.647398200 N3 N 0.336590090 0.350894080 0.413833580 N4 N 0.475658600 0.404400740 0.473162410 N5 N 0.078347600 0.209956040 0.722086090 N6 N 0.217412100 0.263474680 0.781409770 O1 O 0.424553210 0.322197070 0.340251800 O2 O 0.568710360 0.377683600 0.401747390 O3 O 0.049926050 0.117696310 0.787443530 O4 O 0.194068330 0.173196560 0.848952240 O5 O 0.069481290 0.849640590 0.654563010 O6 O -0.074690340 0.794154080 0.593074900 H1 H 0.083090210 0.392089290 0.552165540 H2 H 0.003739410 0.526744350 0.556905290 H3 H 0.258532830 0.624802380 0.665606810 H4 H 0.048178610 0.285290170 0.626318380 H5 H 0.327591750 0.486184960 0.656473840 H6 H 0.181914970 0.358279360 0.466686920 H7 H 0.302977070 0.383352870 0.735016250 H8 H 0.436715360 0.456320420 0.575387440 H9 H 0.026329080 0.189362190 0.700434160 H10 H 0.269068890 0.282790720 0.803991410 H11 H 0.528134850 0.424157140 0.494769230 H12 H 0.285383800 0.330746950 0.391210480 H13 H -0.059803240 0.657099230 0.566005890 H14 H 0.182946760 0.750524180 0.669557970 #END data_TH5_01306 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 33.004 _cell_length_b 14.2045 _cell_length_c 19.3016 _cell_angle_alpha 90.0 _cell_angle_beta 40.7217 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.216357400 0.453978060 0.645735060 C2 C 0.387079580 0.463062700 0.540412200 C3 C 0.127662510 0.347413100 0.808046050 C4 C 0.086887030 0.326878240 0.915412610 C5 C 0.280371770 0.506349760 0.660073590 C6 C 0.087978110 0.381355460 0.974545500 C7 C 0.385989770 0.408588490 0.481277030 C8 C 0.129846990 0.456422400 0.926372930 C9 C 0.202343620 0.557904200 0.650544970 C10 C 0.331637590 0.403121470 0.511989330 C11 C 0.218377550 0.554799970 0.755172220 C12 C 0.169930900 0.476200700 0.820365420 C13 C 0.177626800 0.695996430 0.615916460 C14 C 0.168836970 0.421626180 0.761126240 C15 C 0.189543120 0.599122520 0.603809650 C16 C 0.279279370 0.451775300 0.600833210 C17 C 0.333818940 0.512130990 0.630322720 C18 C 0.191732940 0.708135690 0.722125560 C19 C 0.203438860 0.612481120 0.709781440 C20 C 0.178722050 0.750475220 0.675042650 C21 C 0.153288990 0.895363080 0.642126530 C22 C 0.152091400 0.835684480 0.577353130 C23 C 0.495935840 0.361436110 0.355150370 C24 C 0.497128050 0.421104330 0.419937120 C25 C 0.003569780 0.286222950 1.136339660 C26 C 0.002378040 0.226540610 1.071559450 N1 N 0.044481770 0.252878920 0.966555840 N2 N 0.046595820 0.358407160 1.081104200 N3 N 0.164476180 0.741045340 0.570480000 N4 N 0.166600230 0.846579500 0.685013050 N5 N 0.440036340 0.360956920 0.392416500 N6 N 0.442149180 0.466487240 0.506963490 O1 O 0.141071730 0.869579900 0.535610690 O2 O 0.143256220 0.978973680 0.654363050 O3 O 0.540861070 0.318193800 0.277241240 O4 O 0.543043960 0.427563980 0.396011490 O5 O -0.030796490 0.270712920 1.228958880 O6 O -0.032976740 0.161300930 1.110204980 H1 H 0.215510670 0.411618650 0.599752570 H2 H 0.126439330 0.304807570 0.762981740 H3 H 0.130314870 0.498155480 0.972858120 H4 H 0.331284970 0.360750440 0.465663080 H5 H 0.219229190 0.597158040 0.801148900 H6 H 0.188581500 0.557585410 0.557879750 H7 H 0.335155260 0.554104360 0.675546000 H8 H 0.192467980 0.750943860 0.767734780 H9 H 0.439956250 0.321336470 0.348918630 H10 H 0.443641010 0.505536810 0.548878390 H11 H 0.167224280 0.886834870 0.727484510 H12 H 0.163526080 0.702620500 0.527546440 H13 H 0.043157180 0.212901920 0.924872300 H14 H 0.046841420 0.397115640 1.124828380 #END data_TH5_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 18.8445 _cell_length_b 11.4371 _cell_length_c 102.6361 _cell_angle_alpha 90.0 _cell_angle_beta 16.3669 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.324840470 0.890463140 0.887356790 C2 C 1.056624310 1.052379270 0.757719790 C3 C 0.168595000 0.790946360 0.893556840 C4 C 0.208849760 0.705325860 0.876924800 C5 C 0.785094470 0.884341940 0.806690690 C6 C 0.420034320 0.632097280 0.840480450 C7 C 0.845443250 1.125608370 0.794164000 C8 C 0.591188470 0.644415030 0.820629180 C9 C 0.331440220 0.817927460 0.898698870 C10 C 0.602727060 1.077565900 0.837114930 C11 C 0.715685630 0.754939020 0.819908260 C12 C 0.550030350 0.729149820 0.837254050 C13 C 0.189799190 0.747064450 0.944465190 C14 C 0.338461300 0.802509180 0.873764890 C15 C 0.155613200 0.819413150 0.939612550 C16 C 0.573531340 0.957702940 0.843200510 C17 C 1.025320120 0.931028150 0.764186950 C18 C 0.578210840 0.672890160 0.866685250 C19 C 0.543011320 0.744569310 0.862188110 C20 C 0.400991140 0.673841940 0.908020070 C21 C 0.264861910 0.597362060 0.953490500 C22 C 0.033514870 0.677577330 0.993413960 C23 C 1.115447730 1.302248150 0.745394230 C24 C 1.346792110 1.222026730 0.705469170 C25 C 0.296357200 0.528519180 0.842022790 C26 C 0.065023280 0.608744640 0.881943730 N1 N 0.043546720 0.689994300 0.895630460 N2 N 0.452641420 0.548141810 0.825032340 N3 N 0.018326420 0.745178680 0.984957930 N4 N 0.427442530 0.603338930 0.914357470 N5 N 0.885414770 1.245800030 0.786186010 N6 N 1.294500070 1.103946590 0.715590000 O1 O -0.123220510 0.680857620 1.029537450 O2 O 0.300840140 0.533799550 0.956356450 O3 O 1.134728020 1.407159930 0.741171370 O4 O 1.558811470 1.260102350 0.667982070 O5 O 0.337531880 0.453796150 0.826739300 O6 O -0.086521290 0.600868420 0.899916750 H1 H 0.160632870 0.947405910 0.915694440 H2 H 0.004514130 0.847183490 0.921784290 H3 H 0.754072230 0.587282500 0.792431490 H4 H 0.440501090 1.135027110 0.865100600 H5 H 0.879905350 0.698003800 0.791568530 H6 H -0.008525620 0.875769590 0.968035950 H7 H 1.190050510 0.875115080 0.735749770 H8 H 0.741046070 0.615883350 0.838683210 H9 H 0.734710900 1.299793210 0.812180090 H10 H 1.448798030 1.052175360 0.688947920 H11 H 0.579004800 0.549988870 0.888343660 H12 H -0.135112490 0.797592430 1.011578430 H13 H -0.109796030 0.742242980 0.921964500 H14 H 0.604287720 0.494619510 0.798734850 #END data_TH5_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 9.7675 _cell_length_b 29.5498 _cell_length_c 24.7004 _cell_angle_alpha 90.0 _cell_angle_beta 28.7337 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.368837930 0.393355630 0.617261640 C2 C -0.385784740 0.464948570 0.829278160 C3 C 0.345195900 0.348121870 0.715763510 C4 C 0.215375040 0.313466730 0.790616080 C5 C -0.109371090 0.396997090 0.744114700 C6 C -0.006373210 0.288141900 0.844571890 C7 C -0.164036190 0.490273750 0.775320180 C8 C -0.098538020 0.297446630 0.823734270 C9 C 0.458465640 0.368369320 0.534743640 C10 C 0.086433710 0.468698090 0.705347510 C11 C -0.041557260 0.346487050 0.717118950 C12 C 0.030757980 0.331710820 0.749738120 C13 C 0.772159170 0.344032970 0.354697200 C14 C 0.252910960 0.357080800 0.695683040 C15 C 0.724870480 0.368967440 0.418503120 C16 C 0.112775960 0.422367800 0.690061220 C17 C -0.357303440 0.418020310 0.813320540 C18 C 0.281142190 0.318295730 0.526467700 C19 C 0.236314330 0.342999910 0.588796320 C20 C 0.550408140 0.318710670 0.408651620 C21 C 0.863382070 0.292436340 0.225592250 C22 C 1.106298000 0.320177130 0.166487390 C23 C -0.438555730 0.561503890 0.860560230 C24 C -0.681486700 0.533760220 0.919678200 C25 C -0.055499890 0.242009300 0.944977940 C26 C 0.187401710 0.269754150 0.885878160 N1 N 0.300169620 0.303049750 0.813854710 N2 N -0.129389970 0.253992550 0.918376220 N3 N 1.036548550 0.343467690 0.237339500 N4 N 0.606979690 0.294416000 0.341857550 N5 N -0.201558810 0.536870270 0.793604740 N6 N -0.631104980 0.487812690 0.898120600 O1 O 1.341086130 0.321383940 0.065214210 O2 O 0.895808630 0.270525790 0.173560690 O3 O -0.455068350 0.601974300 0.872182850 O4 O -0.900405090 0.551115670 0.980564430 O5 O -0.172654470 0.211910490 1.010017190 O6 O 0.272597990 0.262773700 0.901687980 H1 H 0.541261070 0.413048470 0.575306970 H2 H 0.516686710 0.367524350 0.674430000 H3 H -0.270370510 0.277642300 0.865940740 H4 H 0.256813730 0.488615410 0.663973620 H5 H -0.213991860 0.326797290 0.759076730 H6 H 0.897975350 0.388457780 0.375907310 H7 H -0.530231820 0.398729110 0.855478880 H8 H 0.110925750 0.298582150 0.567405520 H9 H -0.043251140 0.555608250 0.755199460 H10 H -0.793069970 0.469973320 0.937651800 H11 H 0.448930480 0.275966940 0.379626080 H12 H 1.198756830 0.361595370 0.197183400 H13 H 0.460024090 0.321053210 0.775533640 H14 H -0.289775800 0.235416510 0.957972100 #END data_TH5_01309 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.7711 _cell_length_b 19.333 _cell_length_c 26.2389 _cell_angle_alpha 90.0 _cell_angle_beta 124.3894 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.126065140 0.755907650 0.524038030 C2 C 0.114510980 0.565460970 0.605500250 C3 C -0.012159440 0.766828630 0.404381280 C4 C -0.127499500 0.766532830 0.351311430 C5 C 0.036302480 0.676548920 0.558709910 C6 C -0.222489130 0.756491680 0.356424710 C7 C 0.209502310 0.575502480 0.600389320 C8 C -0.202237810 0.746733730 0.414612800 C9 C 0.118735420 0.811173420 0.563407050 C10 C 0.217655900 0.636546670 0.574233840 C11 C -0.049733040 0.737323560 0.533501800 C12 C -0.088122470 0.747097010 0.466752250 C13 C 0.175023070 0.912849970 0.626971470 C14 C 0.007038680 0.757157720 0.461629820 C15 C 0.194139300 0.866602450 0.592361630 C16 C 0.131463900 0.686608010 0.553588290 C17 C 0.027570970 0.616453210 0.584462610 C18 C 0.004071350 0.846506540 0.602599650 C19 C 0.023576670 0.801113000 0.568531710 C20 C 0.080039040 0.902806620 0.632088590 C21 C 0.133604670 1.007145390 0.697841850 C22 C 0.237658100 1.018146020 0.692238070 C23 C 0.294578190 0.461471210 0.648393530 C24 C 0.190511770 0.450468160 0.653987250 C25 C -0.365611520 0.765664560 0.242948470 C26 C -0.261553250 0.776658740 0.237346750 N1 N -0.151730530 0.776027990 0.292510520 N2 N -0.335738490 0.756575710 0.302415120 N3 N 0.248351700 0.969544200 0.657069400 N4 N 0.064355790 0.950087070 0.666983940 N5 N 0.293953450 0.523406430 0.621919100 N6 N 0.109948380 0.503957280 0.631824700 O1 O 0.304995160 1.066008490 0.716956230 O2 O 0.114241890 1.045849840 0.727219300 O3 O 0.371192800 0.418775630 0.665992660 O4 O 0.180417960 0.398602200 0.676239590 O5 O -0.466182080 0.765050610 0.198323780 O6 O -0.275428190 0.785197360 0.188054520 H1 H 0.199928280 0.763714340 0.520063510 H2 H 0.060753460 0.774646960 0.399915470 H3 H -0.276389180 0.739002620 0.418062550 H4 H 0.291547720 0.643807020 0.570491040 H5 H -0.123592210 0.729512130 0.537478850 H6 H 0.267926990 0.874845220 0.588693030 H7 H -0.045600230 0.608169250 0.588637290 H8 H -0.069196280 0.839199250 0.606854190 H9 H 0.363069880 0.529924050 0.618540510 H10 H 0.041866170 0.495970540 0.635823060 H11 H -0.003865080 0.943510480 0.671098080 H12 H 0.317321690 0.977467780 0.653799240 H13 H -0.084025760 0.783330670 0.288085960 H14 H -0.405225380 0.749384480 0.305375260 #END data_TH5_01310 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.9498 _cell_length_b 12.415 _cell_length_c 25.8382 _cell_angle_alpha 90.0 _cell_angle_beta 119.7184 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.001180530 0.004248890 0.425631030 C2 C 0.217940580 -0.062994110 0.454263910 C3 C -0.031999540 0.204614130 0.430527880 C4 C -0.040253970 0.309149790 0.407605930 C5 C 0.093330320 -0.001941830 0.393839100 C6 C -0.026794150 0.329842670 0.360530250 C7 C 0.204480840 -0.083690770 0.501338750 C8 C -0.005063690 0.246022460 0.336328600 C9 C -0.048636470 -0.060588950 0.369567110 C10 C 0.134905440 -0.063272250 0.494455650 C11 C 0.026091750 0.042544760 0.338507590 C12 C 0.002954020 0.143088960 0.359220470 C13 C -0.143478010 -0.186359110 0.307887990 C14 C -0.010531590 0.122358270 0.406380460 C15 C -0.102386770 -0.133286490 0.362529280 C16 C 0.079846560 -0.022673320 0.440999430 C17 C 0.161839320 -0.021858680 0.400254210 C18 C -0.075448730 -0.091889740 0.268331430 C19 C -0.035150770 -0.039862070 0.322406720 C20 C -0.130015210 -0.165672590 0.260813580 C21 C -0.227149990 -0.294334020 0.195031720 C22 C -0.241896090 -0.316998090 0.246600440 C23 C 0.332292700 -0.147613890 0.565822490 C24 C 0.347039570 -0.124931890 0.514255050 C25 C -0.056779930 0.523358180 0.359602330 C26 C -0.071518940 0.500691390 0.411175140 N1 N -0.061755220 0.394946650 0.430316760 N2 N -0.035680550 0.435032580 0.339125570 N3 N -0.198281630 -0.260363350 0.298433300 N4 N -0.172200080 -0.220293340 0.207243830 N5 N 0.261890320 -0.124592590 0.554268350 N6 N 0.287961870 -0.084509510 0.463076480 O1 O -0.288410950 -0.379977350 0.241847180 O2 O -0.261388420 -0.338417050 0.147313080 O3 O 0.379187430 -0.183061740 0.612999350 O4 O 0.406222580 -0.141470040 0.518472050 O5 O -0.063266680 0.612303790 0.338674560 O6 O -0.090278000 0.570754580 0.433218710 H1 H -0.009284130 -0.011843560 0.462236250 H2 H -0.042558020 0.189454650 0.466973980 H3 H 0.005220090 0.262901990 0.299893710 H4 H 0.125060990 -0.079571490 0.531175800 H5 H 0.036561800 0.058633700 0.301904920 H6 H -0.113245120 -0.149879270 0.398686350 H7 H 0.172832150 -0.006123030 0.364090320 H8 H -0.065462790 -0.076456250 0.231607260 H9 H 0.252994170 -0.139946860 0.588661390 H10 H 0.298506170 -0.069963950 0.429481860 H11 H -0.163109430 -0.206184890 0.172840220 H12 H -0.208628420 -0.276141510 0.332020280 H13 H -0.071661190 0.381244920 0.464326000 H14 H -0.026155570 0.451215740 0.305140600 #END data_TH5_01311 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 19.3766 _cell_length_b 11.8165 _cell_length_c 11.9377 _cell_angle_alpha 90.0 _cell_angle_beta 78.1165 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.085325860 0.908692460 0.186493160 C2 C 0.110322980 0.847726000 0.531466820 C3 C -0.028383890 1.013350470 0.159822480 C4 C -0.070158380 1.110986990 0.179671900 C5 C 0.113476010 0.968242650 0.368101230 C6 C -0.049124300 1.202163990 0.239928700 C7 C 0.089291540 0.756548250 0.471210110 C8 C 0.013704980 1.195798410 0.280402040 C9 C 0.156811290 0.957504920 0.128398750 C10 C 0.080342640 0.771637450 0.358648220 C11 C 0.124254260 1.077434350 0.298012620 C12 C 0.054618060 1.099116150 0.260438000 C13 C 0.263707350 0.974844730 -0.014472840 C14 C 0.033546660 1.007775270 0.200070250 C15 C 0.199286980 0.920509110 0.027435770 C16 C 0.092404880 0.876900920 0.307736320 C17 C 0.122430030 0.954091770 0.479226790 C18 C 0.241381260 1.102948230 0.148016080 C19 C 0.177885050 1.048844290 0.188766320 C20 C 0.284744150 1.066016270 0.045787140 C21 C 0.395909200 1.088164960 -0.098666090 C22 C 0.372865450 0.988287810 -0.164676160 C23 C 0.085072350 0.628047790 0.636776060 C24 C 0.108105510 0.727933380 0.702789620 C25 C -0.155047690 1.312805920 0.221752490 C26 C -0.178092490 1.212921250 0.155751390 N1 N -0.133048800 1.120985940 0.140991640 N2 N -0.092303970 1.297607540 0.257718850 N3 N 0.308492290 0.940947310 -0.115782060 N4 N 0.349244890 1.117557630 0.000953180 N5 N 0.077834110 0.652250970 0.526528510 N6 N 0.118580830 0.828871660 0.643250280 O1 O 0.408756010 0.954029570 -0.253005860 O2 O 0.450991530 1.137127700 -0.132012690 O3 O 0.074158470 0.535173320 0.678824080 O4 O 0.116372720 0.718280050 0.799839820 O5 O -0.189609830 1.398290700 0.240582010 O6 O -0.231857780 1.215183760 0.119603090 H1 H 0.068971300 0.837793830 0.139640750 H2 H -0.045142750 0.943245980 0.113080030 H3 H 0.029508900 1.266853290 0.326954950 H4 H 0.064045110 0.700501620 0.312757030 H5 H 0.140609230 1.148327370 0.344872020 H6 H 0.183494200 0.850011680 -0.019870090 H7 H 0.138699410 1.024117380 0.526623740 H8 H 0.258158450 1.173603390 0.194007130 H9 H 0.062628920 0.585610040 0.484094420 H10 H 0.133745520 0.893919150 0.687845460 H11 H 0.365143240 1.183513670 0.043518500 H12 H 0.294011690 0.875218170 -0.160240530 H13 H -0.148931140 1.055821010 0.097357960 H14 H -0.077804190 1.364132020 0.301099970 #END data_TH5_01312 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 15.8824 _cell_length_b 12.3096 _cell_length_c 12.7932 _cell_angle_alpha 90.0 _cell_angle_beta 47.9256 _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 0.147861420 0.779557950 0.040950090 C2 C 0.028534260 1.075362200 0.282155170 C3 C 0.299004540 0.796537470 -0.232179260 C4 C 0.407427370 0.831654940 -0.351910930 C5 C 0.167559360 0.934460840 0.142853450 C6 C 0.478262730 0.882407950 -0.337620820 C7 C -0.042302940 1.024608390 0.267870220 C8 C 0.440748080 0.898099540 -0.203584270 C9 C 0.174539000 0.707332890 0.112794250 C10 C -0.007689890 0.928135200 0.190469440 C11 C 0.278956480 0.873488340 0.067398530 C12 C 0.333613560 0.863195320 -0.085971500 C13 C 0.168792200 0.547199540 0.225208550 C14 C 0.262651060 0.812348570 -0.100287650 C15 C 0.136270200 0.602565120 0.161376000 C16 C 0.096595520 0.883616500 0.128539580 C17 C 0.134060580 1.029697150 0.219057740 C18 C 0.278002930 0.704125770 0.189985920 C19 C 0.245499110 0.758178660 0.127115340 C20 C 0.239620730 0.597954290 0.239508030 C21 C 0.237022830 0.435265810 0.356034710 C22 C 0.159429890 0.379667600 0.340374800 C23 C -0.188934350 1.167459150 0.410818280 C24 C -0.111329480 1.223064200 0.426456300 C25 C 0.630797060 0.904713240 -0.596317400 C26 C 0.553195960 0.849123000 -0.611970710 N1 N 0.448217880 0.817731700 -0.487258840 N2 N 0.585435190 0.916048930 -0.459577750 N3 N 0.132633080 0.441523360 0.275974630 N4 N 0.269835170 0.539844770 0.303679640 N5 N -0.146541470 1.072889900 0.332403770 N6 N -0.009325010 1.171201640 0.360086200 O1 O 0.124635790 0.288331660 0.381691930 O2 O 0.266888180 0.390242470 0.410375320 O3 O -0.280417510 1.204274000 0.463625310 O4 O -0.138151500 1.306211950 0.492276790 O5 O 0.724698440 0.936108090 -0.696895180 O6 O 0.582440510 0.834213550 -0.725588940 H1 H 0.092779340 0.740094840 0.029842040 H2 H 0.244837980 0.757334790 -0.244399790 H3 H 0.496248050 0.937478490 -0.193681550 H4 H -0.063164440 0.889497430 0.180049050 H5 H 0.334031960 0.912957280 0.078513730 H6 H 0.081414310 0.562537930 0.150824120 H7 H 0.188253910 1.069633370 0.230763390 H8 H 0.332803880 0.742679010 0.201574560 H9 H -0.198617260 1.037168650 0.323015290 H10 H 0.040911990 1.208786460 0.371319100 H11 H 0.320948850 0.575432640 0.314744770 H12 H 0.081439970 0.403813080 0.266403020 H13 H 0.398018120 0.781223980 -0.499244790 H14 H 0.637546340 0.952830550 -0.450927970 #END data_TH5_01313 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 14.8567 _cell_length_b 22.1576 _cell_length_c 22.2152 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.998866310 0.339376700 0.476049620 C2 C 0.991857940 0.446384740 0.314360890 C3 C 0.914285710 0.236516750 0.474752050 C4 C 0.905003560 0.179281360 0.448655360 C5 C 1.046976800 0.363311900 0.373522400 C6 C 0.961346880 0.161980860 0.401071050 C7 C 0.935517240 0.463686810 0.361945180 C8 C 1.027029170 0.201898230 0.379532560 C9 C 1.098528140 0.339820990 0.493148140 C10 C 0.935081370 0.430466040 0.415615500 C11 C 1.103141710 0.307359100 0.387984140 C12 C 1.035729820 0.258302670 0.405546260 C13 C 1.227981590 0.353122560 0.556816090 C14 C 0.979285850 0.275633970 0.453217390 C15 C 1.134530770 0.355065350 0.548507340 C16 C 0.990532730 0.380644260 0.421192260 C17 C 1.047825690 0.395843890 0.320395390 C18 C 1.247276820 0.320453270 0.453288860 C19 C 1.154974120 0.322491390 0.445477290 C20 C 1.284325710 0.335826290 0.509231110 C21 C 1.420397600 0.348720730 0.572632600 C22 C 1.358675240 0.367670150 0.624759260 C23 C 0.876079330 0.550134870 0.303194320 C24 C 0.937793100 0.531177620 0.251064800 C25 C 0.887396960 0.061859820 0.394129680 C26 C 0.825670260 0.080813780 0.446253310 N1 N 0.840592240 0.138136520 0.468637010 N2 N 0.949735440 0.104623190 0.376459120 N3 N 1.267738940 0.368035630 0.611686300 N4 N 1.376886120 0.334532370 0.519506160 N5 N 0.880962730 0.514258610 0.353971650 N6 N 0.990107850 0.480745460 0.261796570 O1 O 1.388041780 0.381231390 0.673589690 O2 O 1.501183870 0.346484720 0.578039020 O3 O 0.826947670 0.593390620 0.299715540 O4 O 0.940068830 0.558634970 0.204152900 O5 O 0.881448040 0.012970240 0.370476850 O6 O 0.768288350 0.047717800 0.466022560 H1 H 0.955055570 0.352830670 0.513049360 H2 H 0.870329850 0.249465030 0.511567780 H3 H 1.070301090 0.188062380 0.342675650 H4 H 0.891211280 0.444241230 0.452177580 H5 H 1.146950500 0.293909110 0.350981930 H6 H 1.091509920 0.368515900 0.585636680 H7 H 1.091188980 0.382834550 0.283287860 H8 H 1.291489020 0.307126240 0.416745750 H9 H 0.839915710 0.527304260 0.387943270 H10 H 1.030427360 0.468798960 0.227042140 H11 H 1.418431720 0.322127580 0.485566670 H12 H 1.227909040 0.380618520 0.646469910 H13 H 0.799403160 0.149994630 0.502963040 H14 H 0.989927260 0.091491470 0.342065630 #END data_TH5_01314 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 16.8087 _cell_length_b 10.4162 _cell_length_c 40.1513 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.459481790 0.911897440 0.415151640 C2 C 0.487072120 0.869738540 0.309113380 C3 C 0.565371390 1.048160690 0.446574740 C4 C 0.602923630 1.167344510 0.450422420 C5 C 0.449777420 0.989829770 0.357844690 C6 C 0.580809790 1.271227640 0.430249320 C7 C 0.509183290 0.765854070 0.329285920 C8 C 0.521122500 1.256034520 0.406206850 C9 C 0.371831830 0.948214680 0.418929740 C10 C 0.501457930 0.774363260 0.363964380 C11 C 0.418555310 1.104154770 0.377816560 C12 C 0.484369660 1.138072090 0.402574330 C13 C 0.238106110 0.935004000 0.439988360 C14 C 0.506522380 1.034001900 0.422784350 C15 C 0.316594760 0.889719590 0.439457980 C16 C 0.471930310 0.885758840 0.378053810 C17 C 0.457209850 0.982244460 0.323597170 C18 C 0.272341100 1.097582610 0.399088680 C19 C 0.349676770 1.052282720 0.398719310 C20 C 0.215990380 1.038880790 0.419813740 C21 C 0.077118270 1.030134970 0.440578840 C22 C 0.101344450 0.916339410 0.462678370 C23 C 0.548644370 0.637193030 0.279998020 C24 C 0.524429040 0.751000330 0.257899650 C25 C 0.679160030 1.413525530 0.457787160 C26 C 0.703389260 1.299722540 0.479884180 N1 N 0.662588480 1.186789900 0.474012100 N2 N 0.619752350 1.388025280 0.434933830 N3 N 0.180110190 0.879528020 0.460217520 N4 N 0.137268090 1.080750000 0.421135240 N5 N 0.538601910 0.655826380 0.313813750 N6 N 0.495763120 0.857059900 0.274736660 O1 O 0.054527400 0.863275550 0.480854880 O2 O 0.010122070 1.071889380 0.440348460 O3 O 0.574580460 0.538700950 0.268453960 O4 O 0.530199790 0.747330410 0.227945240 O5 O 0.710128620 1.517631900 0.460344110 O6 O 0.754549810 1.309011760 0.500848660 H1 H 0.476676290 0.831118620 0.430836990 H2 H 0.582931850 0.968358610 0.462318860 H3 H 0.504449490 1.337064310 0.390717740 H4 H 0.518748790 0.693393690 0.379355680 H5 H 0.401361890 1.184927860 0.362129010 H6 H 0.333099240 0.809246200 0.455172390 H7 H 0.440261710 1.062107630 0.307756550 H8 H 0.254605440 1.177932240 0.383567910 H9 H 0.554812400 0.580011480 0.328058420 H10 H 0.480044640 0.931286900 0.259847140 H11 H 0.120412070 1.155678820 0.406707400 H12 H 0.195193150 0.804420720 0.474924110 H13 H 0.679205160 1.112650660 0.488759570 H14 H 0.604425100 1.463925490 0.420548940 #END data_TH5_01315 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.5142 _cell_length_b 16.859 _cell_length_c 16.7867 _cell_angle_alpha 90.0 _cell_angle_beta 55.1166 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.255924570 0.538648490 0.767761550 C2 C 0.455174870 0.391394490 0.617017530 C3 C 0.126406610 0.469309940 0.888170450 C4 C 0.081691350 0.423137780 0.972007880 C5 C 0.355847110 0.461043410 0.758634160 C6 C 0.110981580 0.397330290 1.023706410 C7 C 0.425887070 0.417203660 0.565317690 C8 C 0.185018270 0.417665860 0.991619940 C9 C 0.279145180 0.607078800 0.805266220 C10 C 0.361128190 0.465251510 0.610824720 C11 C 0.310133450 0.490885800 0.863439760 C12 C 0.228763350 0.463253060 0.908800870 C13 C 0.297617290 0.742671840 0.831877220 C14 C 0.199419610 0.489108540 0.857010020 C15 C 0.273654570 0.687205470 0.792608400 C16 C 0.326505140 0.486897760 0.706841800 C17 C 0.419736890 0.413606320 0.714280020 C18 C 0.332272900 0.635565350 0.896049220 C19 C 0.308491120 0.581225050 0.857055300 C20 C 0.326912400 0.716865060 0.883569780 C21 C 0.347315550 0.855421480 0.913428420 C22 C 0.315226540 0.883691640 0.856798420 C23 C 0.526911850 0.346633040 0.416915150 C24 C 0.558991920 0.318353620 0.473553650 C25 C -0.008991560 0.328101120 1.144646720 C26 C -0.041075680 0.356366990 1.088008440 N1 N 0.007765810 0.401506300 1.006548200 N2 N 0.064504960 0.351512320 1.106694570 N3 N 0.293320810 0.824099900 0.821236910 N4 N 0.350072590 0.774108030 0.921370010 N5 N 0.462960660 0.393674910 0.468712290 N6 N 0.519698970 0.343684880 0.568858940 O1 O 0.309710460 0.953189320 0.844516050 O2 O 0.368520410 0.901366990 0.948339490 O3 O 0.555845560 0.328773210 0.333059820 O4 O 0.614646690 0.276925520 0.436889300 O5 O -0.045734630 0.288230460 1.217143980 O6 O -0.104546560 0.340038870 1.113312610 H1 H 0.233151250 0.558715670 0.727559990 H2 H 0.103190050 0.488986260 0.848681190 H3 H 0.207149940 0.397382890 1.032168600 H4 H 0.338912360 0.484907460 0.570151940 H5 H 0.332911550 0.470816010 0.903634770 H6 H 0.251061850 0.707807100 0.752714920 H7 H 0.442868930 0.393308910 0.753647750 H8 H 0.355036550 0.616212160 0.936185930 H9 H 0.442470280 0.411854640 0.430439940 H10 H 0.541504160 0.324584450 0.605258290 H11 H 0.371346430 0.756371210 0.958879160 H12 H 0.272293390 0.843634510 0.784077740 H13 H -0.014162100 0.419695380 0.969968730 H14 H 0.084875840 0.332435930 1.144788520 #END data_TH5_01316 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 30.8636 _cell_length_b 11.8668 _cell_length_c 32.4059 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.876173950 0.508572650 0.590883920 C2 C 0.950818310 0.638644980 0.489261860 C3 C 0.793747290 0.554743450 0.592331060 C4 C 0.753459450 0.546604140 0.572619950 C5 C 0.900628520 0.506717960 0.519110020 C6 C 0.750013340 0.491168820 0.534562120 C7 C 0.954265870 0.694078060 0.527319520 C8 C 0.786851570 0.443818060 0.516175050 C9 C 0.890111070 0.385097820 0.592987620 C10 C 0.930684760 0.655330020 0.561436580 C11 C 0.869796660 0.405978250 0.520449420 C12 C 0.826488620 0.452240950 0.535839810 C13 C 0.916425590 0.214314030 0.624141790 C14 C 0.829940790 0.507774500 0.573966850 C15 C 0.904879090 0.328150480 0.627463880 C16 C 0.904081410 0.562252690 0.557236270 C17 C 0.923786680 0.544402010 0.485279880 C18 C 0.897988140 0.217224990 0.551308660 C19 C 0.886660340 0.329562670 0.554860680 C20 C 0.912982490 0.158880260 0.586083650 C21 C 0.939940500 -0.019755000 0.616416070 C22 C 0.943713740 0.040971450 0.658106800 C23 C 1.006169610 0.832645830 0.498336010 C24 C 1.002389850 0.771926570 0.456643750 C25 C 0.671019060 0.528628980 0.531386720 C26 C 0.674794840 0.589364100 0.573076070 N1 N 0.715974350 0.592468080 0.589779410 N2 N 0.709298620 0.485084370 0.516055930 N3 N 0.931494080 0.152998960 0.657920440 N4 N 0.924825840 0.045616710 0.584195640 N5 N 0.981540140 0.787477660 0.529873780 N6 N 0.974864760 0.680090640 0.456152000 O1 O 0.956486730 -0.006401710 0.688747740 O2 O 0.949562610 -0.117724530 0.612325810 O3 O 1.029112010 0.914054540 0.502987050 O4 O 1.022178960 0.802756480 0.426558610 O5 O 0.636898490 0.519916840 0.513453480 O6 O 0.643820840 0.631262770 0.589873760 H1 H 0.878854690 0.551678320 0.620476380 H2 H 0.796062700 0.597832010 0.621786430 H3 H 0.783831670 0.401086450 0.486707820 H4 H 0.933583640 0.698851450 0.590759470 H5 H 0.867118410 0.362877940 0.490855710 H6 H 0.907665590 0.370276350 0.657068670 H7 H 0.921350700 0.502095250 0.455681650 H8 H 0.895444560 0.173527840 0.521990830 H9 H 0.984363340 0.828377370 0.557159370 H10 H 0.972705870 0.640934370 0.428471300 H11 H 0.922511930 0.004452710 0.556919770 H12 H 0.934157970 0.191900310 0.685609490 H13 H 0.717957140 0.632772330 0.617250420 H14 H 0.706302840 0.445314340 0.488563770 #END data_TH5_01317 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+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 11.9719 _cell_length_c 54.6721 _cell_angle_alpha 90.0 _cell_angle_beta 36.9909 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.716760060 0.201639140 0.379051810 C2 C 1.576287600 0.350881100 0.296225440 C3 C 0.688606750 0.026678970 0.353966100 C4 C 0.779946920 -0.083366770 0.339551840 C5 C 1.209621180 0.208925100 0.343915510 C6 C 0.974937580 -0.136490080 0.334495680 C7 C 1.381296990 0.404006870 0.301282360 C8 C 1.078798810 -0.079622180 0.343847310 C9 C 0.592095730 0.192931690 0.418615700 C10 C 1.098724280 0.359042180 0.327861920 C11 C 1.077635200 0.103324190 0.369694060 C12 C 0.987539540 0.028974810 0.358055680 C13 C 0.237936130 0.216552000 0.489864690 C14 C 0.792191640 0.082193330 0.363121740 C15 C 0.319008850 0.231204220 0.456466540 C16 C 1.014280200 0.262145200 0.348980910 C17 C 1.488916520 0.252734160 0.317743170 C18 C 0.709199320 0.124914710 0.446348910 C19 C 0.787442590 0.139716050 0.413550370 C20 C 0.432932710 0.163436080 0.484808380 C21 C 0.076990440 0.185285370 0.558013350 C22 C -0.136615470 0.243475210 0.563552030 C23 C 1.750100830 0.552833250 0.252367620 C24 C 1.963718910 0.494629660 0.246825020 C25 C 0.971512010 -0.309620470 0.309952040 C26 C 0.757925780 -0.251422640 0.315487790 N1 N 0.682255970 -0.143091350 0.329868560 N2 N 1.059983150 -0.245998190 0.320073370 N3 N -0.034593310 0.253541320 0.528663280 N4 N 0.343149900 0.150651510 0.518868040 N5 N 1.477488840 0.501453030 0.279266630 N6 N 1.855201750 0.398547030 0.269473390 O1 O -0.376407830 0.277787510 0.596186520 O2 O 0.015133390 0.171101650 0.586034730 O3 O 1.817228270 0.637491520 0.234383150 O4 O 2.208830120 0.530788960 0.224219160 O5 O 1.055294570 -0.404293890 0.297600300 O6 O 0.663785580 -0.297605300 0.307744130 H1 H 0.565144080 0.242949050 0.382983140 H2 H 0.537598730 0.067038950 0.357772860 H3 H 1.229689720 -0.121507080 0.339823940 H4 H 0.949473510 0.400819230 0.331555740 H5 H 1.229266710 0.062021100 0.365760840 H6 H 0.166428710 0.272430820 0.460708700 H7 H 1.641547240 0.212265630 0.313610110 H8 H 0.858519430 0.083907580 0.442762560 H9 H 1.339101200 0.540758830 0.282604260 H10 H 1.998440270 0.361119160 0.265505320 H11 H 0.481608460 0.112446710 0.515689470 H12 H -0.177745890 0.292062510 0.532786240 H13 H 0.541400650 -0.105820630 0.333357670 H14 H 1.200717840 -0.285457140 0.316264410 #END data_TH5_01318 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.5699 _cell_length_b 14.4023 _cell_length_c 40.6454 _cell_angle_alpha 90.0 _cell_angle_beta 40.9902 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.007780800 0.275238350 0.413785410 C2 C 0.860596410 0.302287650 0.277345950 C3 C -0.220750860 0.121024780 0.427605180 C4 C -0.234247060 0.024224870 0.432547880 C5 C 0.479037860 0.243417520 0.360894650 C6 C -0.060489990 -0.022218390 0.429757590 C7 C 0.686843430 0.348733490 0.280136430 C8 C 0.126949960 0.028089250 0.422020150 C9 C -0.025224800 0.306492090 0.454139370 C10 C 0.407398310 0.342316410 0.323661940 C11 C 0.329359070 0.189285690 0.408620800 C12 C 0.138922650 0.123610820 0.417179330 C13 C -0.207406570 0.393534710 0.525091800 C14 C -0.035152260 0.170138200 0.419975690 C15 C -0.202435580 0.372867090 0.490710630 C16 C 0.304970050 0.289945370 0.363689820 C17 C 0.755094660 0.249375740 0.318078270 C18 C 0.145274940 0.279941380 0.485124420 C19 C 0.148853090 0.259967560 0.451343120 C20 C -0.033638060 0.347096760 0.522299690 C21 C -0.213313410 0.434635780 0.595307690 C22 C -0.403662550 0.485508950 0.598365190 C23 C 1.072017820 0.411606640 0.194150430 C24 C 1.262359840 0.360719400 0.191091740 C25 C -0.257525800 -0.174799040 0.442571000 C26 C -0.447855310 -0.123922760 0.445623640 N1 N -0.417514510 -0.028593360 0.440278810 N2 N -0.080921240 -0.118560870 0.434872780 N3 N -0.382053490 0.459817360 0.562676820 N4 N -0.045429960 0.369862440 0.557266790 N5 N 0.800589790 0.400573070 0.238726310 N6 N 1.137172930 0.310608160 0.233322410 O1 O -0.560561340 0.543765240 0.629839170 O2 O -0.211664350 0.450497330 0.624239790 O3 O 1.155196730 0.457859510 0.159867270 O4 O 1.504116150 0.364567180 0.154258170 O5 O -0.262971580 -0.258082430 0.446630950 O6 O -0.611853000 -0.164820140 0.452221700 H1 H -0.127322680 0.311353170 0.415954240 H2 H -0.356180110 0.156305650 0.429824650 H3 H 0.260541890 -0.008535070 0.419917090 H4 H 0.274652370 0.378539160 0.325436480 H5 H 0.464479640 0.153174080 0.406448390 H6 H -0.337791000 0.409216130 0.493198670 H7 H 0.891358870 0.213695960 0.315533890 H8 H 0.278954780 0.244395080 0.483289090 H9 H 0.677642340 0.434506000 0.240189460 H10 H 1.265169600 0.277454430 0.230754360 H11 H 0.078836180 0.336902110 0.555722440 H12 H -0.508731720 0.493933930 0.565160990 H13 H -0.544282590 0.003976430 0.442369450 H14 H 0.043238380 -0.153067310 0.432939490 #END data_TH5_01319 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.8436 _cell_length_b 32.5023 _cell_length_c 12.2089 _cell_angle_alpha 90.0 _cell_angle_beta 66.3459 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.905735620 0.624848290 0.301240320 C2 C 0.762046870 0.648244140 0.009264550 C3 C 0.682974070 0.635048700 0.517190230 C4 C 0.528527810 0.623697790 0.604006900 C5 C 0.767737380 0.606412520 0.170097200 C6 C 0.434163470 0.593611630 0.578062970 C7 C 0.856415230 0.678329560 0.035204580 C8 C 0.494144320 0.574845960 0.465274380 C9 C 0.993538330 0.583307170 0.268498860 C10 C 0.906559140 0.672310000 0.129299960 C11 C 0.731094300 0.569167580 0.253223920 C12 C 0.646700630 0.586233270 0.380109660 C13 C 1.211892170 0.534132050 0.231327980 C14 C 0.741236970 0.616373210 0.406101330 C15 C 1.148975280 0.573972730 0.263047030 C16 C 0.862272920 0.636552700 0.196086220 C17 C 0.717722430 0.612105950 0.077389680 C18 C 0.960159900 0.513770540 0.211119460 C19 C 0.899006510 0.553166820 0.242503520 C20 C 1.117534090 0.504046610 0.205375840 C21 C 1.338180810 0.451949440 0.165860580 C22 C 1.441548440 0.484907180 0.194285850 C23 C 0.854997420 0.722852990 -0.129382440 C24 C 0.751606210 0.689896840 -0.157792190 C25 C 0.210469230 0.599762580 0.780833610 C26 C 0.313836220 0.632723180 0.809250780 N1 N 0.464028540 0.641557150 0.717353320 N2 N 0.281230130 0.583276820 0.667096450 N3 N 1.367785690 0.523101770 0.224496580 N4 N 1.185002050 0.464822180 0.174218910 N5 N 0.897678900 0.713800130 -0.034881680 N6 N 0.714887420 0.655519160 -0.085137830 O1 O 1.577579080 0.477717040 0.190316050 O2 O 1.388082810 0.417300210 0.138230350 O3 O 0.895638470 0.754370330 -0.186028700 O4 O 0.706091950 0.693959680 -0.238097540 O5 O 0.076882420 0.589173350 0.853222510 O6 O 0.266360900 0.649597690 0.905310990 H1 H 0.979112570 0.648242690 0.321410380 H2 H 0.755045690 0.658371440 0.538185870 H3 H 0.420115160 0.551590600 0.446102250 H4 H 0.979579470 0.695792760 0.148641990 H5 H 0.657718190 0.545774880 0.233046080 H6 H 1.223024500 0.597035950 0.282965820 H7 H 0.644650310 0.589008270 0.056564270 H8 H 0.888122650 0.490255060 0.190856860 H9 H 0.965793900 0.735801680 -0.017217250 H10 H 0.646697940 0.634070320 -0.104931040 H11 H 1.118307750 0.442770070 0.155237400 H12 H 1.437377580 0.544502600 0.242982500 H13 H 0.530751430 0.663336500 0.737394060 H14 H 0.211673170 0.561600540 0.649673570 #END data_TH5_01320 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 21.4976 _cell_length_b 21.4976 _cell_length_c 28.6682 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.339996140 0.310505190 0.120769420 C2 C 0.401446270 0.252508640 -0.015382890 C3 C 0.424902260 0.330456480 0.183737530 C4 C 0.477724610 0.364158360 0.197204860 C5 C 0.384901630 0.330097950 0.043787080 C6 C 0.502401550 0.409724400 0.167521870 C7 C 0.376767610 0.206943010 0.014298840 C8 C 0.474283150 0.421634810 0.124340070 C9 C 0.293787940 0.362581870 0.109930590 C10 C 0.356062900 0.223237410 0.059005380 C11 C 0.385666090 0.394834530 0.065834100 C12 C 0.422164740 0.388155330 0.111321040 C13 C 0.196971910 0.418539790 0.112902780 C14 C 0.397442460 0.342507800 0.141058080 C15 C 0.233451110 0.367538540 0.126248080 C16 C 0.360179740 0.284449800 0.073522970 C17 C 0.405445900 0.314418570 -0.000390950 C18 C 0.282826940 0.458714090 0.066847720 C19 C 0.318508420 0.408229390 0.080192520 C20 C 0.221646790 0.464103630 0.083217330 C21 C 0.123009800 0.523919120 0.084896000 C22 C 0.095978800 0.474004710 0.117413770 C23 C 0.392653740 0.124834930 -0.045307390 C24 C 0.419693940 0.174749920 -0.077821460 C25 C 0.586320670 0.434160690 0.224001560 C26 C 0.559290870 0.384241310 0.256516470 N1 N 0.507199980 0.353850930 0.239830750 N2 N 0.555003450 0.442117750 0.182330710 N3 N 0.135900050 0.425777980 0.128345940 N4 N 0.183698390 0.514040740 0.070839290 N5 N 0.373674710 0.145944220 -0.002058940 N6 N 0.421475410 0.234211720 -0.059557920 O1 O 0.043502270 0.477012610 0.132235660 O2 O 0.093056910 0.568516520 0.072633810 O3 O 0.388428610 0.071038200 -0.056962510 O4 O 0.438003790 0.162537560 -0.116562650 O5 O 0.631755900 0.464135300 0.234357340 O6 O 0.582210340 0.372621750 0.293959580 H1 H 0.320807440 0.275073470 0.143849040 H2 H 0.406167950 0.295284410 0.206974460 H3 H 0.493756280 0.457006420 0.101620740 H4 H 0.337037160 0.187606770 0.081710260 H5 H 0.404855070 0.430262870 0.042751710 H6 H 0.213904210 0.332524510 0.149241690 H7 H 0.424623750 0.349334630 -0.023641610 H8 H 0.301482030 0.494242380 0.043881140 H9 H 0.355960360 0.112527010 0.018982840 H10 H 0.439408120 0.266603290 -0.081382970 H11 H 0.200875960 0.547316230 0.049424150 H12 H 0.117438140 0.393242940 0.149799840 H13 H 0.489917630 0.321082920 0.261635000 H14 H 0.573357340 0.475164240 0.161267760 #END data_TH5_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 24.538 _cell_length_b 24.538 _cell_length_c 22.295 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.174702030 0.362573600 -0.096757380 C2 C 0.129437500 0.320102990 -0.277372420 C3 C 0.256402160 0.429038700 -0.082909650 C4 C 0.278637040 0.480623940 -0.094214950 C5 C 0.131322020 0.381493560 -0.193283730 C6 C 0.248998600 0.519067590 -0.127366860 C7 C 0.159073950 0.281658590 -0.244220570 C8 C 0.197095170 0.505965620 -0.149249670 C9 C 0.120202600 0.377249200 -0.067738010 C10 C 0.174873440 0.293353750 -0.185211720 C11 C 0.119849460 0.433721410 -0.158112810 C12 C 0.175457390 0.454957790 -0.137887640 C13 C 0.048557890 0.374469250 0.005839740 C14 C 0.205148950 0.416445050 -0.104674740 C15 C 0.099505580 0.356647860 -0.014682690 C16 C 0.161013180 0.342980310 -0.160072320 C17 C 0.115567120 0.370283950 -0.251551300 C18 C 0.040195050 0.433569820 -0.081023040 C19 C 0.090509360 0.415760900 -0.100950810 C20 C 0.018917530 0.412909830 -0.027313810 C21 C -0.056315420 0.411848210 0.046979240 C22 C -0.023846550 0.369736720 0.083296410 C23 C 0.158507960 0.216573890 -0.329341870 C24 C 0.126046290 0.258690780 -0.365660880 C25 C 0.323368370 0.587015210 -0.118152060 C26 C 0.355837900 0.544900040 -0.081839470 N1 N 0.330112800 0.495403090 -0.073323600 N2 N 0.272699860 0.569873460 -0.137544200 N3 N 0.025831040 0.355018000 0.059007600 N4 N -0.031587700 0.429481690 -0.005217140 N5 N 0.171983680 0.232275480 -0.271694540 N6 N 0.114569830 0.306745300 -0.335912290 O1 O -0.040803930 0.350997390 0.129753780 O2 O -0.100318230 0.428199410 0.063185830 O3 O 0.171206630 0.172910290 -0.350011160 O4 O 0.111706070 0.250118730 -0.416590830 O5 O 0.341141390 0.631852510 -0.128835020 O6 O 0.400664840 0.554647680 -0.062274310 H1 H 0.197747340 0.332679810 -0.070980200 H2 H 0.279683080 0.399575110 -0.057196640 H3 H 0.174491110 0.536020240 -0.174865460 H4 H 0.197808210 0.263311510 -0.159936720 H5 H 0.096803700 0.463612290 -0.183893590 H6 H 0.122120780 0.326877620 0.011320690 H7 H 0.092614190 0.399760490 -0.277601380 H8 H 0.016920160 0.463313510 -0.106349270 H9 H 0.193370440 0.204106430 -0.248310020 H10 H 0.093157130 0.334102470 -0.360409190 H11 H -0.053465620 0.457224280 -0.028668950 H12 H 0.046758850 0.327237020 0.083434390 H13 H 0.352006380 0.468064040 -0.049321870 H14 H 0.251785690 0.598059780 -0.161416450 #END data_TH5_01322 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 34.1144 _cell_length_b 12.5942 _cell_length_c 14.0267 _cell_angle_alpha 90.0 _cell_angle_beta 82.8835 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.357353180 1.335595540 0.620926170 C2 C 0.353101050 1.182723970 0.896541500 C3 C 0.313259120 1.502641670 0.609498990 C4 C 0.303779710 1.606099720 0.641113850 C5 C 0.374414790 1.322101630 0.784756240 C6 C 0.324487180 1.653814840 0.710073010 C7 C 0.332394820 1.135006490 0.827582490 C8 C 0.354694770 1.598120750 0.747491470 C9 C 0.401644310 1.345006900 0.588105590 C10 C 0.332767160 1.181380540 0.736669040 C11 C 0.395676810 1.423901490 0.748550890 C12 C 0.363858280 1.496041330 0.715893160 C13 C 0.462313540 1.326506620 0.482103230 C14 C 0.343113920 1.448240790 0.646807900 C15 C 0.421366560 1.311977010 0.501069620 C16 C 0.353670380 1.274299520 0.715673190 C17 C 0.374202900 1.276866150 0.874661820 C18 C 0.462803840 1.407445040 0.639061520 C19 C 0.422389680 1.392804720 0.657190590 C20 C 0.483021600 1.374214640 0.551064210 C21 C 0.546525580 1.357389390 0.445024090 C22 C 0.523840980 1.305123810 0.369481680 C23 C 0.309463050 0.989091860 0.939574470 C24 C 0.332143220 1.041370410 1.015120490 C25 C 0.284903340 1.818753680 0.707452280 C26 C 0.262217000 1.766480250 0.631915760 N1 N 0.273954120 1.664423460 0.605866560 N2 N 0.314066620 1.756853890 0.739450950 N3 N 0.483618640 1.294671480 0.395562850 N4 N 0.523733460 1.387085490 0.529152350 N5 N 0.311804820 1.041410180 0.852455620 N6 N 0.351918330 1.133839970 0.986035500 O1 O 0.540206080 1.275460530 0.292870520 O2 O 0.581788130 1.371286010 0.431341200 O3 O 0.290958680 0.907997970 0.955702670 O4 O 0.332530340 1.003838650 1.094191900 O5 O 0.277593400 1.907683130 0.736497370 O6 O 0.236003510 1.811854700 0.598035770 H1 H 0.341251830 1.298490980 0.567306480 H2 H 0.297049090 1.466432790 0.556088550 H3 H 0.370542640 1.635783670 0.800848060 H4 H 0.316638970 1.143801840 0.683803420 H5 H 0.411777450 1.460999390 0.802175310 H6 H 0.405615440 1.274960310 0.447197930 H7 H 0.390135180 1.313160090 0.928557990 H8 H 0.479113390 1.444289500 0.691957400 H9 H 0.296712690 1.006027110 0.803396370 H10 H 0.366729220 1.167379180 1.036573750 H11 H 0.539089260 1.421418880 0.578246400 H12 H 0.469067040 1.260089730 0.345063770 H13 H 0.258735710 1.631007000 0.556041680 H14 H 0.328758000 1.792356300 0.789212820 #END data_TH5_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 18.7768 _cell_length_b 16.4094 _cell_length_c 37.2563 _cell_angle_alpha 90.0 _cell_angle_beta 149.4897 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.227928450 1.161798790 0.760278230 C2 C 0.298776050 1.056075950 0.686846740 C3 C 0.440284870 1.231135280 0.884035370 C4 C 0.543575050 1.291842580 0.927826970 C5 C 0.261220090 1.170449900 0.709763510 C6 C 0.551479090 1.344828410 0.901813840 C7 C 0.290867300 1.003089750 0.712857120 C8 C 0.456104230 1.337160750 0.831982830 C9 C 0.093972970 1.211507570 0.696704180 C10 C 0.267972100 1.034215000 0.737445650 C11 C 0.242556350 1.259859740 0.712134860 C12 C 0.354494130 1.277073560 0.789123340 C13 C -0.140605790 1.258040570 0.606926890 C14 C 0.346574060 1.223993020 0.815183060 C15 C -0.026272840 1.208082010 0.665205310 C16 C 0.253300410 1.117368270 0.735822550 C17 C 0.283795180 1.140244960 0.685394990 C18 C -0.010464710 1.314101630 0.613146800 C19 C 0.101888530 1.264587260 0.670642010 C20 C -0.132706600 1.311022230 0.580910370 C21 C -0.374125560 1.361473210 0.487158940 C22 C -0.382780620 1.303431920 0.515657370 C23 C 0.329178070 0.882713220 0.690437520 C24 C 0.337854860 0.940758910 0.661949810 C25 C 0.754940170 1.417230230 1.016713980 C26 C 0.746288460 1.359181990 1.045211990 N1 N 0.640597480 1.301674040 0.997621280 N2 N 0.655910930 1.404313990 0.947231170 N3 N -0.264242210 1.256980970 0.573229830 N4 N -0.248941930 1.359612150 0.522830310 N5 N 0.306367560 0.919810500 0.713316390 N6 N 0.321675460 1.022450970 0.662925030 O1 O -0.486231340 1.299040390 0.489327090 O2 O -0.470355830 1.405446510 0.437094590 O3 O 0.341521050 0.809872070 0.692526320 O4 O 0.357443920 0.916278340 0.640312900 O5 O 0.842425340 1.470247930 1.052805240 O6 O 0.826574640 1.363832140 1.105048240 H1 H 0.221780980 1.120596930 0.780504040 H2 H 0.435070170 1.190432420 0.904690150 H3 H 0.463132310 1.378488720 0.812365540 H4 H 0.262027760 0.992671190 0.757477210 H5 H 0.248704400 1.301056450 0.691907490 H6 H -0.033467660 1.167282340 0.684931770 H7 H 0.290084230 1.180735050 0.665151290 H8 H -0.005430270 1.355328310 0.592593380 H9 H 0.300898510 0.880790460 0.731944660 H10 H 0.327639460 1.059958660 0.643992420 H11 H -0.244790330 1.398183090 0.503450000 H12 H -0.271505080 1.219024750 0.591419080 H13 H 0.636208990 1.263852810 1.017156270 H14 H 0.662929090 1.443024770 0.929194750 #END data_TH5_01324 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.6684 _cell_length_b 32.0273 _cell_length_c 16.5793 _cell_angle_alpha 90.0 _cell_angle_beta 135.954 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.373101330 1.095935280 0.934674200 C2 C 0.339389630 1.171203000 0.697766570 C3 C 0.573047160 1.052329740 1.087548590 C4 C 0.701292810 1.052174970 1.181213280 C5 C 0.419464600 1.157639010 0.884808710 C6 C 0.766624870 1.089860350 1.222994950 C7 C 0.274054290 1.133518790 0.655983090 C8 C 0.703780080 1.127739660 1.171153450 C9 C 0.336733170 1.126051810 0.977387870 C10 C 0.281700540 1.107798980 0.729363390 C11 C 0.494011600 1.165680470 1.011998740 C12 C 0.577199400 1.127608780 1.078745860 C13 C 0.227268840 1.150212470 1.020074240 C14 C 0.511749080 1.089855330 1.036890210 C15 C 0.249797380 1.119184440 0.977659100 C16 C 0.354013650 1.119886180 0.842950790 C17 C 0.412440310 1.183209010 0.812975010 C18 C 0.380517400 1.194595720 1.061253540 C19 C 0.402179830 1.163806100 1.019241310 C20 C 0.292593900 1.187898930 1.061848380 C21 C 0.182829860 1.214564640 1.107815530 C22 C 0.111265910 1.173281310 1.062049870 C23 C 0.188434610 1.145741090 0.461219700 C24 C 0.260016830 1.187021410 0.506995450 C25 C 0.965062910 1.052782810 1.373692930 C26 C 0.893494640 1.011499650 1.327916570 N1 N 0.767558400 1.015234340 1.235395650 N2 N 0.894116200 1.088235750 1.316331500 N3 N 0.140664080 1.144888560 1.022304820 N4 N 0.267205430 1.217893600 1.103223460 N5 N 0.202531170 1.122813450 0.540794740 N6 N 0.329085600 1.195814500 0.621731710 O1 O 0.034840470 1.166353570 1.061139060 O2 O 0.166040570 1.242027210 1.145051290 O3 O 0.124538320 1.134337210 0.362550480 O4 O 0.255769840 1.210006750 0.446467800 O5 O 1.075528940 1.053926600 1.454142570 O6 O 0.944335420 0.978248540 1.370220540 H1 H 0.322298540 1.066632670 0.902183050 H2 H 0.523345090 1.022983810 1.055871680 H3 H 0.755227300 1.156738270 1.204160180 H4 H 0.230758290 1.078689090 0.696157790 H5 H 0.544810060 1.194983840 1.044481280 H6 H 0.198724300 1.090122020 0.945517610 H7 H 0.462644090 1.212444460 0.844456740 H8 H 0.430580830 1.223880520 1.093785940 H9 H 0.154816280 1.095691210 0.509382520 H10 H 0.375740740 1.223116890 0.650669870 H11 H 0.313657090 1.245267430 1.133678010 H12 H 0.092758180 1.117835040 0.992412840 H13 H 0.721637580 0.987770050 1.206168850 H14 H 0.942552260 1.115199130 1.347458130 #END data_TH5_01325 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 10.7875 _cell_length_b 21.2417 _cell_length_c 31.9955 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.063225220 0.894212380 0.627941690 C2 C -0.181602880 0.869308790 0.732910740 C3 C -0.037505750 0.909323490 0.554707050 C4 C -0.116048920 0.945084420 0.529152040 C5 C -0.080195140 0.933275460 0.681145530 C6 C -0.174950990 0.998707690 0.545208390 C7 C -0.122698520 0.815686020 0.716855770 C8 C -0.155374540 1.016624910 0.586836790 C9 C 0.154563790 0.944023690 0.643452710 C10 C -0.042057020 0.821074840 0.682709710 C11 C -0.045786330 0.993453480 0.657657950 C12 C -0.077713130 0.981060810 0.611842340 C13 C 0.353260030 0.990277590 0.658331200 C14 C -0.018702620 0.927341340 0.595756700 C15 C 0.282523620 0.940140310 0.642798910 C16 C -0.021186500 0.879555630 0.665060830 C17 C -0.159928060 0.928379050 0.714837810 C18 C 0.164661160 1.047439060 0.674932410 C19 C 0.095555780 0.997743190 0.659539600 C20 C 0.294359130 1.043898970 0.674390230 C21 C 0.496411040 1.094088350 0.690473510 C22 C 0.560934350 1.035347450 0.672882890 C23 C -0.224449900 0.747242440 0.769469100 C24 C -0.288987140 0.805984010 0.787054520 C25 C -0.278079500 1.019495580 0.477308760 C26 C -0.213562170 0.960750420 0.459720640 N1 N -0.138202680 0.929000980 0.487569760 N2 N -0.252305970 1.032875840 0.518673050 N3 N 0.482472760 0.988775180 0.658405670 N4 N 0.368372470 1.092646840 0.689515950 N5 N -0.146972980 0.757880540 0.735806360 N6 N -0.261070010 0.861755620 0.766909320 O1 O 0.672404350 1.030545300 0.671881830 O2 O 0.554125990 1.138228080 0.704120390 O3 O -0.240729430 0.695569690 0.784188060 O4 O -0.359046010 0.803249490 0.816420960 O5 O -0.346405390 1.051483620 0.456285700 O6 O -0.228146250 0.943791990 0.424045500 H1 H 0.109025850 0.852515750 0.615457780 H2 H 0.007645990 0.867896030 0.541970730 H3 H -0.201421270 1.058215770 0.598959380 H4 H 0.003070810 0.779269940 0.670519010 H5 H -0.091590730 1.035147340 0.670144400 H6 H 0.329034400 0.898844140 0.630435880 H7 H -0.205990020 0.969594980 0.727506040 H8 H 0.119980010 1.089160170 0.687432880 H9 H -0.105102950 0.718735090 0.724556310 H10 H -0.304280790 0.900055720 0.778844640 H11 H 0.327155830 1.131676290 0.701209390 H12 H 0.526324160 0.950357590 0.646910320 H13 H -0.096327470 0.890389810 0.475535210 H14 H -0.295490100 1.071714990 0.529826180 #END data_TH5_01326 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 26.8658 _cell_length_b 26.8658 _cell_length_c 21.8424 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.091245780 0.053900170 0.894477990 C2 C 0.015910120 0.007568240 0.730112520 C3 C 0.181283410 0.088471380 0.883226070 C4 C 0.212732560 0.124514200 0.857655510 C5 C 0.045715760 0.070273430 0.799649480 C6 C 0.193042810 0.161715280 0.819725160 C7 C 0.035597940 -0.029632890 0.768043200 C8 C 0.141883730 0.162911520 0.807324230 C9 C 0.052388200 0.086141040 0.926740440 C10 C 0.060491810 -0.016652580 0.822108470 C11 C 0.054805220 0.122748410 0.824279190 C12 C 0.111111190 0.127193800 0.832747780 C13 C 0.000257500 0.114270690 1.009321980 C14 C 0.130836390 0.089926080 0.870747690 C15 C 0.036390740 0.081484560 0.986648710 C16 C 0.065440280 0.033005190 0.837648100 C17 C 0.021093660 0.057790200 0.746206260 C18 C -0.003013360 0.155921460 0.910748070 C19 C 0.032661290 0.123408380 0.888741070 C20 C -0.019434950 0.151469520 0.971390940 C21 C -0.074086650 0.182209130 1.054739700 C22 C -0.052515710 0.141458260 1.096290850 C23 C 0.005786430 -0.096010130 0.698147640 C24 C -0.015777120 -0.055257000 0.656592560 C25 C 0.276540390 0.199100050 0.804439990 C26 C 0.298110260 0.158345260 0.845987320 N1 N 0.263839150 0.124746240 0.868746940 N2 N 0.225697910 0.196809310 0.795269840 N3 N -0.017158470 0.111204800 1.069333950 N4 N -0.055307060 0.183263330 0.995854940 N5 N 0.029575360 -0.079106330 0.750246050 N6 N -0.008566420 -0.007043080 0.676772030 O1 O -0.065710760 0.136442040 1.148762440 O2 O -0.105245940 0.211148190 1.072597840 O3 O 0.002066030 -0.139661390 0.685853520 O4 O -0.037457240 -0.064955310 0.609674120 O5 O 0.302422440 0.230772380 0.781554700 O6 O 0.341963720 0.156060210 0.857711630 H1 H 0.106554940 0.024972810 0.923971080 H2 H 0.196902140 0.059833800 0.912529650 H3 H 0.127019380 0.191867690 0.777900970 H4 H 0.075596520 -0.045739150 0.851149500 H5 H 0.039494390 0.151672950 0.794783240 H6 H 0.051394950 0.052817880 1.016391860 H7 H 0.005713620 0.086299160 0.716524340 H8 H -0.018497880 0.184846270 0.881765190 H9 H 0.043593330 -0.106385390 0.777178280 H10 H -0.022979490 0.019406970 0.648919970 H11 H -0.069871370 0.210313690 0.969012250 H12 H -0.003286020 0.084526090 1.097271360 H13 H 0.278601800 0.098106750 0.896043510 H14 H 0.212023170 0.223901620 0.767790750 #END data_TH5_01327 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 26.0556 _cell_length_b 26.0556 _cell_length_c 15.8232 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.338653460 0.360799040 0.619123390 C2 C -0.456710140 0.409870490 0.791483470 C3 C -0.333794060 0.263392060 0.583552660 C4 C -0.358400960 0.220074770 0.550200190 C5 C -0.427396690 0.382464370 0.654577000 C6 C -0.408571930 0.224023530 0.518877890 C7 C -0.406539520 0.405923690 0.822805450 C8 C -0.434188920 0.271293220 0.520877700 C9 C -0.343352820 0.399019600 0.546241200 C10 C -0.366623450 0.390125830 0.769465590 C11 C -0.431505970 0.368107480 0.561155610 C12 C -0.409619650 0.313852480 0.553908150 C13 C -0.315048140 0.461462470 0.444429870 C14 C -0.359357610 0.309896800 0.585285490 C15 C -0.304231950 0.428000760 0.511429100 C16 C -0.377135550 0.378509190 0.685955910 C17 C -0.467019310 0.398024880 0.706787120 C18 C -0.404625870 0.435907140 0.448757760 C19 C -0.393614840 0.402977150 0.514863920 C20 C -0.365219400 0.465414190 0.413111130 C21 C -0.338390970 0.529958370 0.306695650 C22 C -0.283430860 0.525630790 0.341006010 C23 C -0.434405320 0.433999840 0.965387860 C24 C -0.489366870 0.438318920 0.931077450 C25 C -0.409939440 0.131618220 0.481270250 C26 C -0.354980530 0.127291680 0.515588890 N1 N -0.334382250 0.172298470 0.546961910 N2 N -0.431570440 0.179947230 0.486287700 N3 N -0.277044830 0.491533640 0.407067010 N4 N -0.374234610 0.499190110 0.346400150 N5 N -0.398041770 0.418087830 0.907464110 N6 N -0.495228050 0.425737710 0.846787550 O1 O -0.248470710 0.550403710 0.311976270 O2 O -0.349216690 0.558329690 0.249072160 O3 O -0.424004210 0.443877590 1.037934290 O4 O -0.524756740 0.451788850 0.975041270 O5 O -0.432414820 0.095184080 0.452084780 O6 O -0.331669500 0.087251770 0.515003500 H1 H -0.299642210 0.357729650 0.643480190 H2 H -0.294951240 0.259922230 0.607635550 H3 H -0.473022300 0.273935840 0.496471010 H4 H -0.327921300 0.387195130 0.794343750 H5 H -0.470518460 0.371178470 0.536804760 H6 H -0.265263340 0.425229150 0.535204700 H7 H -0.505991970 0.401208730 0.683170260 H8 H -0.443333660 0.439254160 0.424046040 H9 H -0.362005590 0.415421320 0.930987540 H10 H -0.531652450 0.428767470 0.825074380 H11 H -0.410276560 0.502455870 0.323106310 H12 H -0.240627340 0.489096660 0.429012980 H13 H -0.298148480 0.168849810 0.569360150 H14 H -0.467794450 0.182202270 0.463439030 #END data_TH5_01328 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 18.1809 _cell_length_b 15.2585 _cell_length_c 18.9359 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.765929830 0.895568510 0.285837760 C2 C 0.914653320 1.112833770 0.311364660 C3 C 0.643116180 0.899962060 0.356376610 C4 C 0.576930580 0.943795600 0.370164830 C5 C 0.805862360 1.045993400 0.263142570 C6 C 0.560291660 1.021799280 0.334465680 C7 C 0.931294090 1.034830250 0.347061720 C8 C 0.609821830 1.056052300 0.284942740 C9 C 0.762378730 0.883956070 0.205728840 C10 C 0.884773950 0.962048070 0.340632420 C11 C 0.735136860 1.039931760 0.219768840 C12 C 0.675021570 1.012371700 0.271656430 C13 C 0.768378860 0.807629960 0.094727930 C14 C 0.691689870 0.934226060 0.307419080 C15 C 0.773672190 0.807110010 0.168550910 C16 C 0.822532080 0.967849430 0.298905470 C17 C 0.851475250 1.118139800 0.269198130 C18 C 0.740385480 0.963198280 0.097114590 C19 C 0.745712420 0.962101350 0.169964500 C20 C 0.751745140 0.885634190 0.059028070 C21 C 0.757142860 0.810608730 -0.057057650 C22 C 0.775367000 0.725159110 -0.017950130 C23 C 1.044221870 1.100071390 0.398426520 C24 C 1.025988760 1.185525020 0.359326480 C25 C 0.441231610 1.035327880 0.397487600 C26 C 0.459461700 0.949881470 0.436598750 N1 N 0.526065910 0.912107230 0.418994270 N2 N 0.493834290 1.063211680 0.349841370 N3 N 0.779248200 0.732020380 0.054721780 N4 N 0.747028930 0.883127250 -0.014434300 N5 N 0.994705280 1.032490470 0.388426670 N6 N 0.962473520 1.183591120 0.319271860 O1 O 0.785518120 0.657048690 -0.048890950 O2 O 0.752098450 0.813683720 -0.120577970 O3 O 1.098123270 1.092947310 0.435212730 O4 O 1.064694530 1.249597960 0.363544210 O5 O 0.384813390 1.074984260 0.407935950 O6 O 0.418235100 0.918353990 0.479637370 H1 H 0.778869770 0.834915540 0.313596230 H2 H 0.655467250 0.839621210 0.384298800 H3 H 0.596413510 1.116480110 0.257598160 H4 H 0.898155600 0.901973760 0.368489950 H5 H 0.722202090 1.100587510 0.192012080 H6 H 0.786576250 0.746374400 0.195675690 H7 H 0.839096550 1.178830540 0.241784110 H8 H 0.727537950 1.023230880 0.068968170 H9 H 1.007443710 0.976602730 0.414521090 H10 H 0.951174470 1.240363540 0.293814080 H11 H 0.735053490 0.938949380 -0.040949850 H12 H 0.791305310 0.675186010 0.079766060 H13 H 0.537325890 0.855848450 0.445197730 H14 H 0.481058560 1.119605250 0.324480360 #END data_TH5_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 11.7549 _cell_length_b 21.6359 _cell_length_c 53.467 _cell_angle_alpha 90.0 _cell_angle_beta 151.291 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.298332070 0.501909490 0.078206940 C2 C 0.430701660 0.675302440 0.140677770 C3 C 0.462744710 0.488420290 0.064761470 C4 C 0.660915690 0.487421470 0.087205340 C5 C 0.551372690 0.574810300 0.149526080 C6 C 0.887763630 0.497284230 0.140823160 C7 C 0.203852800 0.665439450 0.087060740 C8 C 0.916676880 0.508157990 0.172052770 C9 C 0.366868620 0.454168650 0.111215900 C10 C 0.151049760 0.609827320 0.064659950 C11 C 0.718162470 0.520163350 0.177438360 C12 C 0.720131870 0.509068590 0.149583150 C13 C 0.319643140 0.365475950 0.128775410 C14 C 0.492874380 0.499186740 0.095868570 C15 C 0.230021180 0.405265740 0.093109180 C16 C 0.324115650 0.564929930 0.095811940 C17 C 0.604993520 0.629563640 0.171952720 C18 C 0.683937650 0.425004500 0.200399670 C19 C 0.594123460 0.464050300 0.164930800 C20 C 0.546483160 0.375340770 0.182393030 C21 C 0.508432400 0.284377180 0.203002090 C22 C 0.259935480 0.273572020 0.144266270 C23 C 0.068834070 0.768558160 0.075432500 C24 C 0.317347990 0.779365200 0.134167890 C25 C 1.071586120 0.485636950 0.134399940 C26 C 0.823080630 0.474837590 0.075662950 N1 N 0.640428390 0.476787140 0.057626820 N2 N 1.079863370 0.495893680 0.161491510 N3 N 0.189102450 0.315503610 0.112604320 N4 N 0.628522490 0.334614800 0.216469790 N5 N 0.035968900 0.712201670 0.057438500 N6 N 0.475398530 0.731305450 0.161302440 O1 O 0.136237020 0.231317310 0.127253030 O2 O 0.591774710 0.251118090 0.234921910 O3 O -0.085976240 0.806826600 0.047221860 O4 O 0.369590330 0.826640100 0.154890260 O5 O 1.246531120 0.485149370 0.155156580 O6 O 0.790983890 0.465358960 0.047482730 H1 H 0.121938980 0.494241450 0.036515260 H2 H 0.287913790 0.480729310 0.023215810 H3 H 1.093053970 0.515739810 0.213518290 H4 H -0.025109530 0.602656150 0.023113470 H5 H 0.894549630 0.527835690 0.219129710 H6 H 0.054203530 0.397220940 0.051683820 H7 H 0.780041920 0.637660800 0.213418230 H8 H 0.859317180 0.432233320 0.241986240 H9 H -0.128647200 0.705743080 0.018661860 H10 H 0.638420180 0.739093070 0.199962800 H11 H 0.792021560 0.341148680 0.255305010 H12 H 0.024972250 0.307794780 0.074001280 H13 H 0.477723430 0.469596260 0.018848710 H14 H 1.244790140 0.502939950 0.200152460 #END data_TH5_01330 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.1171 _cell_length_b 26.2442 _cell_length_c 12.1975 _cell_angle_alpha 90.0 _cell_angle_beta 92.9123 _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 0.746195560 0.099927360 0.250712560 C2 C 0.564924340 -0.039818910 0.284313630 C3 C 0.770215970 0.158300900 0.422775160 C4 C 0.810552530 0.163706370 0.531863860 C5 C 0.728243680 0.011670790 0.311583940 C6 C 0.864979970 0.122970680 0.585700570 C7 C 0.510497820 0.000915490 0.230473840 C8 C 0.879124670 0.076786560 0.530506130 C9 C 0.849648820 0.082845100 0.194128480 C10 C 0.565580110 0.047286770 0.217253460 C11 C 0.846924290 0.024536640 0.350348580 C12 C 0.839053170 0.071777030 0.422847860 C13 C 0.986951630 0.083156900 0.058459290 C14 C 0.784529340 0.112586720 0.368913150 C15 C 0.890502340 0.103370590 0.099949170 C16 C 0.673718140 0.052479320 0.257649210 C17 C 0.674493190 -0.034226960 0.324989680 C18 C 0.999407260 0.021853960 0.207669380 C19 C 0.904172960 0.042034450 0.248059840 C20 C 1.041375170 0.042419070 0.112290730 C21 C 1.185455920 0.040837770 -0.025025190 C22 C 1.125835020 0.085463120 -0.083997440 C23 C 0.339611260 -0.050256570 0.199822540 C24 C 0.399230790 -0.094878650 0.258811680 C25 C 0.894321780 0.173752270 0.756196870 C26 C 0.834690720 0.218375290 0.697223420 N1 N 0.798318430 0.208946500 0.589927860 N2 N 0.903749990 0.130035890 0.694217990 N3 N 1.031623010 0.102423890 -0.036152170 N4 N 1.137047110 0.023507250 0.068125330 N5 N 0.401519570 -0.006341800 0.191329420 N6 N 0.506953900 -0.085251190 0.295615540 O1 O 1.159418890 0.104200310 -0.166326970 O2 O 1.268720760 0.022403310 -0.058213290 O3 O 0.245292030 -0.053603110 0.163642610 O4 O 0.354578170 -0.135398890 0.271789270 O5 O 0.930177490 0.176930150 0.850112590 O6 O 0.820855560 0.258728570 0.742009730 H1 H 0.703872720 0.131601370 0.208848910 H2 H 0.728206090 0.190070620 0.381848530 H3 H 0.921374920 0.045488220 0.572932770 H4 H 0.522694330 0.078582970 0.175453320 H5 H 0.889240110 -0.007139800 0.392210250 H6 H 0.849004360 0.134907760 0.057652870 H7 H 0.715874610 -0.065998260 0.366537950 H8 H 1.042167810 -0.009680540 0.248715310 H9 H 0.361137540 0.022732320 0.152265190 H10 H 0.545176760 -0.115007090 0.334318360 H11 H 1.177261170 -0.005906990 0.106102120 H12 H 0.993226940 0.131841820 -0.075929780 H13 H 0.759171980 0.238699510 0.552135890 H14 H 0.943222580 0.100958280 0.734177410 #END data_TH5_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 41.1015 _cell_length_b 15.4189 _cell_length_c 21.4012 _cell_angle_alpha 90.0 _cell_angle_beta 139.7754 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.257592760 0.630569290 0.794979030 C2 C 0.320687290 0.812816460 1.018281640 C3 C 0.304716460 0.608746170 0.758591600 C4 C 0.349199880 0.584368410 0.793247620 C5 C 0.318705930 0.673979820 0.964174220 C6 C 0.391215380 0.557829660 0.889635270 C7 C 0.278671120 0.839354620 0.921895260 C8 C 0.388791910 0.555643530 0.951468260 C9 C 0.247015060 0.550945510 0.819950130 C10 C 0.256622810 0.782645070 0.846322850 C11 C 0.335351510 0.581454520 0.973365780 C12 C 0.344741260 0.579814410 0.916672070 C13 C 0.198512730 0.434151970 0.792809120 C14 C 0.302649480 0.606399440 0.820109660 C15 C 0.201959740 0.506313880 0.758294810 C16 C 0.276614530 0.700566480 0.867613520 C17 C 0.340700360 0.729539270 1.039200940 C18 C 0.286031560 0.453213990 0.951171070 C19 C 0.289105880 0.524360250 0.916513090 C20 C 0.240526780 0.407616450 0.889198010 C21 C 0.192500480 0.285982180 0.865730180 C22 C 0.146475370 0.315052630 0.760141240 C23 C 0.278740140 0.983700730 0.973157280 C24 C 0.324770720 0.954631720 1.078746330 C25 C 0.441169790 0.533903620 0.866465250 C26 C 0.395144650 0.562982470 0.760878340 N1 N 0.353294780 0.585561310 0.734308210 N2 N 0.434684910 0.534153640 0.921024340 N3 N 0.154009190 0.386885790 0.733723010 N4 N 0.235396290 0.335484600 0.920443950 N5 N 0.260016480 0.922760880 0.904440220 N6 N 0.341404590 0.871350410 1.091153300 O1 O 0.106643730 0.277461570 0.704569110 O2 O 0.191015280 0.224163470 0.898120120 O3 O 0.260418260 1.054885170 0.952239180 O4 O 0.344801970 1.001601450 1.145797170 O5 O 0.480145900 0.512457480 0.898990160 O6 O 0.395777150 0.565771530 0.705437540 H1 H 0.224922280 0.651206440 0.720031450 H2 H 0.272405590 0.629185990 0.683852540 H3 H 0.421530990 0.535000050 1.025958810 H4 H 0.224107900 0.803829230 0.771958600 H5 H 0.368021830 0.560823340 1.048315790 H6 H 0.169212760 0.526317760 0.683553820 H7 H 0.373233570 0.709634140 1.114064740 H8 H 0.318331460 0.432135970 1.025661820 H9 H 0.229687020 0.942842120 0.835194680 H10 H 0.371760340 0.853104890 1.161115680 H11 H 0.265414970 0.315545700 0.989867850 H12 H 0.123346660 0.405278040 0.663938910 H13 H 0.323264920 0.604592530 0.664529140 H14 H 0.465334840 0.514846130 0.990450930 #END data_TH5_01332 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.3177 _cell_length_b 28.0432 _cell_length_c 20.6694 _cell_angle_alpha 90.0 _cell_angle_beta 30.2379 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.058842540 0.686478040 0.984063920 C2 C 0.432359890 0.560098660 0.754093310 C3 C -0.341123630 0.686814280 1.151934750 C4 C -0.545643390 0.665783340 1.261022820 C5 C 0.166510140 0.604217860 0.950925280 C6 C -0.579225520 0.626231570 1.318543450 C7 C 0.465948750 0.599650340 0.696570730 C8 C -0.408321960 0.607668560 1.267033940 C9 C 0.106950170 0.696964720 1.030418750 C10 C 0.348721960 0.641711690 0.767002290 C11 C -0.003305950 0.613278610 1.090516730 C12 C -0.206984640 0.628641780 1.159343910 C13 C 0.213502490 0.743520950 1.067925160 C14 C -0.173342920 0.668265650 1.101720880 C15 C 0.176562950 0.739823830 1.020251740 C16 C 0.200155530 0.643840740 0.893299990 C17 C 0.281511340 0.562565410 0.882109130 C18 C 0.109388380 0.660678900 1.135339240 C19 C 0.073315350 0.657341050 1.088039310 C20 C 0.179935580 0.703968670 1.125437590 C21 C 0.288170340 0.750107490 1.166802950 C22 C 0.324948920 0.793434830 1.103796370 C23 C 0.741589670 0.556027560 0.490978040 C24 C 0.704779710 0.512698130 0.553996190 C25 C -0.964541000 0.621813000 1.485417480 C26 C -0.927748510 0.665138120 1.422399530 N1 N -0.720231190 0.683061930 1.315481180 N2 N -0.785284670 0.606444340 1.426905540 N3 N 0.283722530 0.785874910 1.060125580 N4 N 0.218706120 0.709255540 1.171531410 N5 N 0.617592490 0.595607520 0.569009640 N6 N 0.552540490 0.518992090 0.680434720 O1 O 0.385632320 0.831313610 1.093493110 O2 O 0.318176210 0.751892310 1.209011200 O3 O 0.870096180 0.555287070 0.380964100 O4 O 0.802598910 0.475856860 0.496489770 O5 O -1.138293070 0.602711720 1.579418120 O6 O -1.070842030 0.682129620 1.463889740 H1 H 0.084960760 0.717232030 0.939334360 H2 H -0.316842630 0.717421200 1.108143150 H3 H -0.436032370 0.577039440 1.312293210 H4 H 0.375942880 0.672125180 0.721568030 H5 H -0.029411070 0.582522780 1.135237190 H6 H 0.203038200 0.770656160 0.975903160 H7 H 0.256741990 0.531745110 0.925729370 H8 H 0.083897600 0.630275270 1.180030790 H9 H 0.643614160 0.623877810 0.526166660 H10 H 0.530037110 0.490137960 0.720674230 H11 H 0.195162760 0.681003030 1.213317070 H12 H 0.308684350 0.814744700 1.018833430 H13 H -0.698440190 0.711602760 1.274987760 H14 H -0.812003910 0.577865500 1.469497020 #END data_TH5_01333 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.4957 _cell_length_b 26.9059 _cell_length_c 12.4667 _cell_angle_alpha 90.0 _cell_angle_beta 50.8154 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.315089300 0.876595550 0.894205860 C2 C 0.694055900 0.903158920 0.825332360 C3 C 0.255060690 0.936382580 0.774860530 C4 C 0.293211790 0.956246570 0.651116190 C5 C 0.566150870 0.872921740 0.754361770 C6 C 0.416699950 0.941259470 0.523993650 C7 C 0.570569300 0.918144440 0.952455990 C8 C 0.502167940 0.906393980 0.520482780 C9 C 0.320049650 0.820774660 0.868574730 C10 C 0.444208730 0.910406890 0.980357710 C11 C 0.543632020 0.848858740 0.658938590 C12 C 0.463733720 0.886977880 0.643102410 C13 C 0.239103310 0.736265300 0.916866960 C14 C 0.340020940 0.901991320 0.770454590 C15 C 0.218167380 0.786373000 0.956083280 C16 C 0.442441100 0.887935390 0.881713770 C17 C 0.691316760 0.880418550 0.725972900 C18 C 0.465275210 0.756381840 0.701715790 C19 C 0.443763140 0.805759840 0.741224580 C20 C 0.362594430 0.721277310 0.789749600 C21 C 0.284931010 0.633467790 0.833570820 C22 C 0.149653810 0.649886230 0.972824690 C23 C 0.696630060 0.950003830 1.031573350 C24 C 0.831907820 0.933591730 0.892307440 C25 C 0.374249660 0.996494520 0.395035160 C26 C 0.238978460 1.012915240 0.534293870 N1 N 0.211367690 0.991018940 0.649727640 N2 N 0.450581850 0.961987800 0.403473960 N3 N 0.139796490 0.700088710 1.001179540 N4 N 0.379019880 0.671054510 0.754936210 N5 N 0.578159370 0.940618980 1.048247870 N6 N 0.817368260 0.911586130 0.801997640 O1 O 0.058803560 0.620761810 1.051433810 O2 O 0.306771010 0.590666720 0.796155780 O3 O 0.694762790 0.969694660 1.119756180 O4 O 0.942745170 0.939614700 0.864457170 O5 O 0.410656700 1.012767400 0.286283010 O6 O 0.162692940 1.042872670 0.541564160 H1 H 0.219069930 0.888248840 0.993054450 H2 H 0.159249690 0.948232750 0.872717790 H3 H 0.597545990 0.895043220 0.421527310 H4 H 0.349206340 0.922148180 1.079090340 H5 H 0.639657020 0.837206440 0.560093590 H6 H 0.122198450 0.797586360 1.054709050 H7 H 0.787498990 0.868955330 0.627893800 H8 H 0.560498860 0.744390480 0.603536630 H9 H 0.489831720 0.951638480 1.140519780 H10 H 0.907389090 0.900965790 0.710663720 H11 H 0.467656890 0.659671380 0.663458320 H12 H 0.050086500 0.710351460 1.093300720 H13 H 0.121892450 1.002206990 0.740737580 H14 H 0.539447520 0.951526610 0.310883940 #END data_TH5_01334 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.7702 _cell_length_b 18.1499 _cell_length_c 19.4595 _cell_angle_alpha 90.0 _cell_angle_beta 88.3809 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.019285450 0.698293330 0.529907990 C2 C -0.086238520 0.612287790 0.353451360 C3 C 0.130196130 0.781870900 0.507469360 C4 C 0.158113830 0.846467730 0.477889360 C5 C -0.059684330 0.709597010 0.432646370 C6 C 0.113650860 0.894309530 0.442217540 C7 C -0.041778130 0.564445190 0.389123840 C8 C 0.041224400 0.877603400 0.436086620 C9 C -0.042273020 0.728329310 0.574747660 C10 C -0.006112320 0.589543180 0.446927380 C11 C -0.063003400 0.786834180 0.463889050 C12 C 0.014110270 0.813731310 0.465434870 C13 C -0.115244440 0.744980050 0.677179810 C14 C 0.058653340 0.765803810 0.501172370 C15 C -0.056214310 0.712661660 0.643367640 C16 C -0.015142170 0.661668570 0.468382470 C17 C -0.095082910 0.685280040 0.375544250 C18 C -0.145190850 0.808387800 0.571986570 C19 C -0.086818240 0.776255590 0.539010970 C20 C -0.159710420 0.792817630 0.641507400 C21 C -0.237002830 0.812226220 0.745423100 C22 C -0.188293700 0.759820100 0.784500020 C23 C -0.067081430 0.461896400 0.309169390 C24 C -0.115781580 0.514308690 0.270087220 C25 C 0.214096380 0.979683970 0.416530690 C26 C 0.262804990 0.927272040 0.455603150 N1 N 0.229820720 0.865265120 0.482710210 N2 N 0.143690620 0.957940710 0.413607970 N3 N -0.131695810 0.731055490 0.746281290 N4 N -0.217834660 0.823721930 0.677177570 N5 N -0.034542150 0.492298500 0.365331660 N6 N -0.120672710 0.584973940 0.296232930 O1 O -0.199045140 0.745059220 0.844389040 O2 O -0.288326590 0.841135340 0.772759840 O3 O -0.058126030 0.398660090 0.291737440 O4 O -0.147392610 0.494741300 0.220090010 O5 O 0.236161730 1.035816040 0.390334140 O6 O 0.325452890 0.939733980 0.461953300 H1 H 0.053857430 0.661091340 0.557644940 H2 H 0.165072640 0.745208580 0.534978000 H3 H 0.007264170 0.915008710 0.408364530 H4 H 0.028184450 0.552060170 0.474175470 H5 H -0.097577010 0.824031660 0.436148880 H6 H -0.022128470 0.675706510 0.671453740 H7 H -0.129625410 0.721866410 0.347566370 H8 H -0.179948720 0.845494910 0.544843450 H9 H -0.002614200 0.457105090 0.390569700 H10 H -0.152953200 0.618880480 0.269947460 H11 H -0.250426570 0.858380020 0.652097470 H12 H -0.100071880 0.696616080 0.772719230 H13 H 0.262590630 0.831245870 0.508306800 H14 H 0.112243360 0.993022410 0.387691840 #END data_TH5_01335 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 17.1861 _cell_length_b 32.8063 _cell_length_c 10.9313 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.748373270 0.829355130 0.808045910 C2 C 0.674464930 0.940908580 0.979882580 C3 C 0.744852020 0.826337600 0.570183110 C4 C 0.771098100 0.842544850 0.458994610 C5 C 0.767960650 0.900137380 0.871057290 C6 C 0.823189130 0.875425950 0.458527750 C7 C 0.622374980 0.908027560 0.980353900 C8 C 0.849086550 0.892134940 0.569248520 C9 C 0.824973160 0.819723940 0.872976490 C10 C 0.643420670 0.870996320 0.925713560 C11 C 0.844778470 0.890209060 0.807183090 C12 C 0.822887860 0.875954300 0.678572070 C13 C 0.918100130 0.779460200 0.984262780 C14 C 0.770703890 0.843013220 0.679039760 C15 C 0.845093810 0.783320110 0.928378790 C16 C 0.715775950 0.867197180 0.871526680 C17 C 0.747658010 0.936794030 0.924772940 C18 C 0.949326530 0.849116950 0.927457480 C19 C 0.877157670 0.852664900 0.872513150 C20 C 0.970189240 0.812341870 0.983803960 C21 C 1.068622340 0.772376910 1.098479580 C22 C 1.011559840 0.736356920 1.098986040 C23 C 0.523569640 0.948512130 1.092575540 C24 C 0.580630120 0.984533720 1.092049360 C25 C 0.826014960 0.876489910 0.231687760 C26 C 0.768946350 0.840472000 0.232199370 N1 N 0.746860710 0.826886070 0.346711930 N2 N 0.847766900 0.890581640 0.345806750 N3 N 0.941280910 0.743452100 1.041374390 N4 N 1.042184110 0.807149480 1.040489520 N5 N 0.550189470 0.913481180 1.036213200 N6 N 0.651097100 0.977174900 1.035309810 O1 O 1.027407790 0.704202830 1.146562940 O2 O 1.132014470 0.770228980 1.145615250 O3 O 0.460032840 0.950869890 1.139136490 O4 O 0.564628470 1.016903530 1.138158360 O5 O 0.849910990 0.891292640 0.137818330 O6 O 0.745290150 0.825269530 0.138756090 H1 H 0.707867970 0.803788080 0.808411900 H2 H 0.704531610 0.800881030 0.569531740 H3 H 0.889410850 0.917586630 0.567873160 H4 H 0.602665560 0.845731150 0.926576090 H5 H 0.885279830 0.915777840 0.806822810 H6 H 0.805199600 0.757680550 0.929246330 H7 H 0.787552220 0.962435130 0.924914540 H8 H 0.990077150 0.874385780 0.927616110 H9 H 0.511956470 0.890005970 1.037278520 H10 H 0.688094420 1.001189610 1.035685460 H11 H 1.080418000 0.830626680 1.040890760 H12 H 0.904280190 0.719441100 1.042451330 H13 H 0.709237240 0.803142340 0.345590380 H14 H 0.885383570 0.914323730 0.344009370 #END data_TH5_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 27.0953 _cell_length_b 34.8115 _cell_length_c 11.5238 _cell_angle_alpha 90.0 _cell_angle_beta 161.9842 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.114326870 0.317111930 0.586565180 C2 C 0.566058580 0.285468540 1.446533040 C3 C 0.098924870 0.322207900 0.777180740 C4 C 0.155210790 0.339762200 1.004511960 C5 C 0.387746730 0.330938860 1.136659370 C6 C 0.273682760 0.368109700 1.262898390 C7 C 0.447586880 0.257121450 1.188142830 C8 C 0.335995960 0.378931630 1.294231750 C9 C 0.063690740 0.351833100 0.400968340 C10 C 0.298323230 0.265846890 0.902447040 C11 C 0.333586240 0.369574840 1.064767170 C12 C 0.279771260 0.361458330 1.068791950 C13 C -0.108600340 0.390615220 -0.103217350 C14 C 0.161082830 0.333060150 0.809933110 C15 C -0.080968150 0.356884660 0.021805030 C16 C 0.269061890 0.302540340 0.877807110 C17 C 0.535395070 0.322572200 1.419505070 C18 C 0.156101620 0.413607060 0.538840780 C19 C 0.182378720 0.380231400 0.659821970 C20 C 0.009874380 0.418961570 0.155167920 C21 C -0.162178780 0.460265330 -0.352438720 C22 C -0.291960580 0.429212490 -0.635487310 C23 C 0.625831450 0.208926880 1.495412390 C24 C 0.755619490 0.239979460 1.778493870 C25 C 0.273208720 0.376336390 1.475638200 C26 C 0.143436240 0.345280580 1.192606490 N1 N 0.096654280 0.329889890 0.982831680 N2 N 0.326152350 0.384802310 1.483366220 N3 N -0.252255470 0.397147660 -0.482181080 N4 N -0.022749390 0.452058150 0.018352610 N5 N 0.483296410 0.220604270 1.225621410 N6 N 0.712787020 0.275517180 1.726137310 O1 O -0.419398440 0.432773270 -0.968084880 O2 O -0.181504920 0.489699280 -0.449232310 O3 O 0.647694110 0.176651380 1.509430810 O4 O 0.885618310 0.233573540 2.028382380 O5 O 0.324769680 0.392103760 1.676366400 O6 O 0.086890520 0.335171380 1.157557380 H1 H 0.022208000 0.295069290 0.385652060 H2 H 0.007183900 0.300295560 0.578048420 H3 H 0.427680520 0.400905780 1.495151020 H4 H 0.207436640 0.243693300 0.703860430 H5 H 0.425712660 0.391615550 1.265692380 H6 H -0.173474310 0.335119860 -0.180535930 H7 H 0.627925560 0.344307090 1.620947540 H8 H 0.247021680 0.435728370 0.736538730 H9 H 0.398921750 0.199833590 1.041069920 H10 H 0.799520980 0.295686890 1.914787610 H11 H 0.061659380 0.472785790 0.201595490 H12 H -0.338948050 0.376933370 -0.672109900 H13 H 0.011079800 0.309459380 0.797571500 H14 H 0.411669000 0.405316220 1.671254120 #END data_TH5_01337 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.0536 _cell_length_b 12.3876 _cell_length_c 23.1618 _cell_angle_alpha 90.0 _cell_angle_beta 61.1153 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.972105100 0.375616510 0.255401070 C2 C 0.808772990 0.147289200 0.170664140 C3 C 0.836420080 0.554936900 0.301341020 C4 C 0.712406500 0.605016180 0.345966210 C5 C 0.809747780 0.234938440 0.263110020 C6 C 0.599026440 0.542364850 0.389296560 C7 C 0.922155020 0.209936670 0.127333730 C8 C 0.609540050 0.429568980 0.388045610 C9 C 1.002704190 0.305804350 0.301243630 C10 C 0.979448510 0.285520990 0.152239440 C11 C 0.762270880 0.259665630 0.335592600 C12 C 0.732319060 0.380801400 0.343843050 C13 C 1.137100450 0.231896180 0.348167800 C14 C 0.845904940 0.443566100 0.300435310 C15 C 1.126027930 0.300494740 0.302840000 C16 C 0.923332660 0.297701150 0.219701400 C17 C 0.752562540 0.160155820 0.238947490 C18 C 0.899158200 0.175118510 0.389540380 C19 C 0.889121020 0.243036360 0.344650890 C20 C 1.023724620 0.169239120 0.391495020 C21 C 1.156943870 0.090134460 0.441895670 C22 C 1.281143760 0.158769670 0.394430930 C23 C 0.926476190 0.122504100 0.030013920 C24 C 0.802260830 0.053882270 0.077481260 C25 C 0.456099720 0.705850860 0.438243000 C26 C 0.580299950 0.774482500 0.390772570 N1 N 0.697327080 0.716944960 0.348916380 N2 N 0.477693480 0.595581460 0.432852420 N3 N 1.258989610 0.223498220 0.351836440 N4 N 1.039364880 0.102118990 0.435766070 N5 N 0.974730450 0.194449980 0.059785540 N6 N 0.755102290 0.073086780 0.143722180 O1 O 1.390125040 0.155926930 0.394615170 O2 O 1.162445580 0.030125970 0.481630850 O3 O 0.977780150 0.113743210 -0.029089690 O4 O 0.750066870 -0.012039660 0.057924180 O5 O 0.347567380 0.746000080 0.477361560 O6 O 0.575239010 0.871810870 0.390337080 H1 H 1.060267450 0.424330140 0.221707420 H2 H 0.923575620 0.604179130 0.268009610 H3 H 0.521156370 0.381814370 0.421796540 H4 H 1.067211050 0.333615770 0.118271030 H5 H 0.674109180 0.210947470 0.369282130 H6 H 1.214412550 0.348658220 0.269515760 H7 H 0.664790920 0.111251840 0.272064270 H8 H 0.812012420 0.126273890 0.423295510 H9 H 1.056604580 0.239106200 0.027883660 H10 H 0.673215110 0.027269380 0.174401760 H11 H 0.958381890 0.056386530 0.467367160 H12 H 1.341756690 0.268249410 0.320855740 H13 H 0.778311380 0.763257250 0.317920860 H14 H 0.394931470 0.551410620 0.464442850 #END data_TH5_01338 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.6148 _cell_length_b 10.5258 _cell_length_c 23.7198 _cell_angle_alpha 90.0 _cell_angle_beta 117.093 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.379524560 1.319102210 0.353910430 C2 C 0.314895670 1.255065600 0.154337280 C3 C 0.442524520 1.524546490 0.402157430 C4 C 0.444609590 1.657578020 0.402108510 C5 C 0.309790080 1.358004770 0.242340170 C6 C 0.393633500 1.727061960 0.360015490 C7 C 0.365869960 1.185578450 0.196429420 C8 C 0.340519880 1.663587100 0.317926190 C9 C 0.322883000 1.294731660 0.363165860 C10 C 0.388834760 1.202673390 0.261891580 C11 C 0.285182120 1.447696280 0.276007470 C12 C 0.338853440 1.532269210 0.318288460 C13 C 0.263033890 1.202754470 0.409452680 C14 C 0.389921260 1.462659780 0.360458450 C15 C 0.318703610 1.214389280 0.407162790 C16 C 0.360857400 1.288394430 0.284508510 C17 C 0.286829730 1.341721410 0.177661230 C18 C 0.216697060 1.353416450 0.322929610 C19 C 0.271813840 1.364337420 0.320995270 C20 C 0.212056620 1.272230830 0.367357170 C21 C 0.147982540 1.180687230 0.413102620 C22 C 0.203825370 1.104575380 0.459214950 C23 C 0.373510170 1.076197240 0.107687610 C24 C 0.317672490 1.152327300 0.061576460 C25 C 0.447625810 1.931230300 0.400964400 C26 C 0.503469840 1.855112750 0.447072180 N1 N 0.496481500 1.724642640 0.443140810 N2 N 0.397734570 1.859242960 0.361600380 N3 N 0.256345440 1.123143150 0.452861850 N4 N 0.157594210 1.257725820 0.371314720 N5 N 0.392341760 1.100421980 0.171139340 N6 N 0.293594620 1.235019350 0.089601380 O1 O 0.201633070 1.033696920 0.498140250 O2 O 0.099270320 1.173235390 0.413618890 O3 O 0.398915540 1.000677380 0.089423830 O4 O 0.296562560 1.140245240 0.004896270 O5 O 0.447667720 2.045871980 0.399482860 O6 O 0.550039640 1.906337670 0.484000310 H1 H 0.419161660 1.265070790 0.386639630 H2 H 0.482236630 1.471655570 0.434935130 H3 H 0.301311660 1.718272780 0.285532960 H4 H 0.428319210 1.148411710 0.294069980 H5 H 0.245544960 1.501722380 0.243274350 H6 H 0.357890330 1.160183140 0.439962640 H7 H 0.247391470 1.395033990 0.144671400 H8 H 0.176959560 1.406773760 0.290555560 H9 H 0.429183930 1.049557800 0.200953150 H10 H 0.256818880 1.284521410 0.058623030 H11 H 0.120386100 1.307291630 0.341225290 H12 H 0.292760280 1.072354640 0.483564270 H13 H 0.533658900 1.675757210 0.473807140 H14 H 0.361287150 1.910712390 0.331478800 #END data_TH5_01339 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 12.2034 _cell_length_b 53.1327 _cell_length_c 21.409 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.382779990 0.193626000 0.339399730 C2 C 0.683608630 0.161798170 0.408645020 C3 C 0.396929410 0.226529320 0.249697030 C4 C 0.430625420 0.231858380 0.188541740 C5 C 0.539367040 0.165042430 0.332494230 C6 C 0.481188540 0.213152880 0.152464630 C7 C 0.633044760 0.180502820 0.444723290 C8 C 0.498111510 0.189099080 0.177505700 C9 C 0.310059500 0.170537980 0.329575000 C10 C 0.534982460 0.191510250 0.424399860 C11 C 0.476358970 0.159007320 0.272631880 C12 C 0.464606330 0.184000320 0.237905100 C13 C 0.149217730 0.144640180 0.338930660 C14 C 0.413949790 0.202739480 0.274046970 C15 C 0.205035440 0.167052970 0.352252650 C16 C 0.488712950 0.183781330 0.368636860 C17 C 0.636164340 0.154080120 0.352204690 C18 C 0.306216310 0.129621500 0.280067550 C19 C 0.360715090 0.151798160 0.293434600 C20 C 0.199782720 0.125933920 0.302857460 C21 C 0.036354910 0.098365210 0.310806480 C22 C -0.019035340 0.118856760 0.350325030 C23 C 0.779347630 0.178030140 0.524913890 C24 C 0.834744560 0.157541290 0.485388200 C25 C 0.500773630 0.242294870 0.062645830 C26 C 0.445391530 0.262786580 0.102168760 N1 N 0.415446410 0.255520120 0.161749470 N2 N 0.513395790 0.219285330 0.091863380 N3 N 0.043268380 0.140173530 0.360633420 N4 N 0.141222240 0.103936290 0.290756160 N5 N 0.683122960 0.187599940 0.500545260 N6 N 0.781066840 0.151365010 0.430659710 O1 O -0.110586120 0.116376980 0.370782100 O2 O -0.009056860 0.078815800 0.298331110 O3 O 0.817670940 0.185173160 0.573783270 O4 O 0.919227290 0.147616690 0.501323660 O5 O 0.530962690 0.246162510 0.009811550 O6 O 0.429449830 0.283727390 0.082264780 H1 H 0.343464600 0.208170560 0.367453700 H2 H 0.357861580 0.241143200 0.277230400 H3 H 0.537331360 0.174753470 0.149184820 H4 H 0.496507090 0.205975350 0.452678170 H5 H 0.515680350 0.144462480 0.244581550 H6 H 0.165151890 0.181414540 0.380220540 H7 H 0.675968960 0.139584760 0.324628230 H8 H 0.344619410 0.115021520 0.252186910 H9 H 0.647561010 0.201084860 0.527103750 H10 H 0.818536530 0.137836720 0.405108510 H11 H 0.176668290 0.090256790 0.264766130 H12 H 0.005690580 0.153509630 0.386749280 H13 H 0.379058570 0.269222180 0.187238610 H14 H 0.550022860 0.205971140 0.065244560 #END data_TH5_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 13.3614 _cell_length_b 20.5146 _cell_length_c 35.8138 _cell_angle_alpha 90.0 _cell_angle_beta 123.1842 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.346331930 0.358254280 0.094327540 C2 C 0.109600070 0.271056350 0.126561770 C3 C 0.449259950 0.467495900 0.133596430 C4 C 0.524987470 0.500729470 0.173744690 C5 C 0.305535520 0.296291580 0.142920120 C6 C 0.576779120 0.467645340 0.214510500 C7 C 0.057807830 0.304137990 0.085795550 C8 C 0.552894510 0.401293770 0.215170730 C9 C 0.425135810 0.301188350 0.098260270 C10 C 0.130657080 0.333438000 0.073620660 C11 C 0.442182180 0.297024500 0.169773370 C12 C 0.478046660 0.368867700 0.175391160 C13 C 0.522230070 0.227651040 0.075451080 C14 C 0.426163330 0.402011340 0.134551610 C15 C 0.447374390 0.281276430 0.066567550 C16 C 0.253649960 0.329434430 0.102080730 C17 C 0.234297890 0.267237290 0.155197140 C18 C 0.551000850 0.215069260 0.148138550 C19 C 0.477017970 0.268042580 0.139099110 C20 C 0.574015220 0.194563900 0.116215320 C21 C 0.676531080 0.117220670 0.094614430 C22 C 0.619799170 0.153464790 0.049958310 C23 C -0.146583870 0.279661720 0.067021140 C24 C -0.089846740 0.243426690 0.111681420 C25 C 0.681040020 0.567858340 0.256818310 C26 C 0.624296500 0.604101910 0.212161020 N1 N 0.551210560 0.566719840 0.174662600 N2 N 0.651536540 0.502632110 0.253631620 N3 N 0.547581840 0.205573270 0.044669710 N4 N 0.647893760 0.141476990 0.123635560 N5 N -0.066612800 0.306721920 0.058349330 N6 N 0.033715340 0.242633450 0.137317040 O1 O 0.637473830 0.137275830 0.021633040 O2 O 0.741486080 0.070843930 0.103495680 O3 O -0.253593550 0.283990360 0.041466100 O4 O -0.149586610 0.217573940 0.123336600 O5 O 0.746680630 0.594796170 0.292087820 O6 O 0.642652180 0.661237210 0.210225060 H1 H 0.306057650 0.383978410 0.062628710 H2 H 0.409625470 0.493560500 0.102219550 H3 H 0.593439910 0.376138510 0.246908230 H4 H 0.089661520 0.358932470 0.041988480 H5 H 0.482447700 0.271298790 0.201471340 H6 H 0.407733680 0.306551120 0.034906350 H7 H 0.273488080 0.241509350 0.186678700 H8 H 0.591533440 0.189117230 0.179589160 H9 H -0.105310030 0.330441660 0.028801660 H10 H 0.069821430 0.218578750 0.166648570 H11 H 0.685937670 0.117098270 0.152922240 H12 H 0.510821970 0.228976410 0.015079710 H13 H 0.514450440 0.591267840 0.145484240 H14 H 0.689588980 0.479396900 0.283329780 #END data_TH5_01341 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.7694 _cell_length_b 20.6189 _cell_length_c 12.4226 _cell_angle_alpha 90.0 _cell_angle_beta 53.4079 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.051880000 0.343896700 0.616090060 C2 C -0.198151210 0.379352310 1.040392200 C3 C 0.175417950 0.442223540 0.462523120 C4 C 0.258569530 0.491752230 0.429698080 C5 C 0.002496490 0.363151610 0.837921500 C6 C 0.306274240 0.498591100 0.502113080 C7 C -0.245856960 0.372511290 0.967979900 C8 C 0.270874500 0.455909800 0.607431160 C9 C 0.120714870 0.283785830 0.608483770 C10 C -0.168583990 0.360916870 0.829608110 C11 C 0.140166380 0.356553410 0.750111430 C12 C 0.188758150 0.407163740 0.639164630 C13 C 0.203736730 0.176137040 0.543069680 C14 C 0.140969100 0.400311720 0.566616920 C15 C 0.138020800 0.226998710 0.539840130 C16 C -0.045294930 0.356299770 0.765377420 C17 C -0.073120870 0.374604970 0.974512590 C18 C 0.233468240 0.240679690 0.684755570 C19 C 0.168502370 0.290635770 0.681033680 C20 C 0.251434380 0.182973640 0.615491700 C21 C 0.339254520 0.072336270 0.551441950 C22 C 0.287000050 0.064846210 0.472110690 C23 C -0.454917080 0.388876170 1.173299980 C24 C -0.402655630 0.396376310 1.252623930 C25 C 0.429699000 0.593178270 0.364395240 C26 C 0.377432800 0.585689660 0.285074410 N1 N 0.296309530 0.535299460 0.325740950 N2 N 0.388718690 0.548548310 0.466019570 N3 N 0.223811020 0.117893620 0.475657080 N4 N 0.316204500 0.131136350 0.615953910 N5 N -0.370773850 0.377592450 1.037601170 N6 N -0.278362730 0.390838700 1.177875550 O1 O 0.300551840 0.015905670 0.411195000 O2 O 0.396357870 0.029640370 0.556598150 O3 O -0.562071880 0.392635930 1.226465760 O4 O -0.466268090 0.406392590 1.371873240 O5 O 0.501468920 0.635230750 0.339169820 O6 O 0.405648320 0.621507220 0.193772770 H1 H 0.014783390 0.338578280 0.559785200 H2 H 0.139033530 0.437349080 0.405832990 H3 H 0.308342760 0.461625950 0.662858580 H4 H -0.206437510 0.355698050 0.774485160 H5 H 0.177253950 0.361872050 0.806425510 H6 H 0.101479530 0.221210820 0.483476050 H7 H -0.037116310 0.379972470 1.031502520 H8 H 0.270771760 0.245476140 0.740518610 H9 H -0.406551760 0.372756590 0.986650770 H10 H -0.245238480 0.395888040 1.231505300 H11 H 0.351203770 0.135360770 0.667812850 H12 H 0.189909060 0.112241370 0.422933080 H13 H 0.262625670 0.530973110 0.272553140 H14 H 0.423944540 0.554095080 0.517406740 #END data_TH5_01342 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 17.3727 _cell_length_b 12.0459 _cell_length_c 20.3371 _cell_angle_alpha 90.0 _cell_angle_beta 59.7465 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.710979040 0.329414600 0.854044160 C2 C 0.469572230 0.306643560 0.844360800 C3 C 0.704929400 0.263054060 0.978360360 C4 C 0.688864900 0.175938530 1.029367350 C5 C 0.599609930 0.226616470 0.838749530 C6 C 0.664165260 0.071059770 1.016333770 C7 C 0.494272590 0.411522400 0.857391570 C8 C 0.655501610 0.053187880 0.952281040 C9 C 0.780910250 0.278312990 0.778441920 C10 C 0.572215480 0.423713900 0.861092800 C11 C 0.665266120 0.135314250 0.829922440 C12 C 0.671477910 0.139628170 0.902230750 C13 C 0.918256370 0.266980180 0.658718180 C14 C 0.696223990 0.244695900 0.915287080 C15 C 0.861352890 0.325139020 0.725606140 C16 C 0.624353980 0.331684310 0.851805680 C17 C 0.522788650 0.213842200 0.835015360 C18 C 0.811925280 0.115279740 0.699520630 C19 C 0.756164920 0.173246160 0.765383020 C20 C 0.893554720 0.162105260 0.645681610 C21 C 1.033974360 0.145509860 0.521668990 C22 C 1.061032510 0.260397600 0.535948750 C23 C 0.361398040 0.498925980 0.863768560 C24 C 0.334334990 0.384032030 0.849500670 C25 C 0.655397530 -0.004713140 1.133327650 C26 C 0.682448150 0.110180060 1.147608580 N1 N 0.696677760 0.189979780 1.093810330 N2 N 0.648829640 -0.013184130 1.068563680 N3 N 1.000062420 0.310376170 0.603622520 N4 N 0.952209860 0.107219410 0.578367500 N5 N 0.439349770 0.501532030 0.866360750 N6 N 0.391505980 0.298369720 0.841111740 O1 O 1.130771240 0.303470610 0.490944700 O2 O 1.081177510 0.092860810 0.464775000 O3 O 0.317325050 0.580811810 0.872078890 O4 O 0.267709540 0.370194070 0.845933390 O5 O 0.640970890 -0.081786370 1.175955420 O6 O 0.690549490 0.128831720 1.202138510 H1 H 0.730183760 0.410966670 0.864177670 H2 H 0.724018570 0.343924280 0.988973550 H3 H 0.636345880 -0.028315110 0.942718220 H4 H 0.590735480 0.505269600 0.871208510 H5 H 0.646055950 0.053765920 0.819788570 H6 H 0.881107080 0.406272090 0.735146770 H7 H 0.503070430 0.133023320 0.824950430 H8 H 0.793435050 0.034043980 0.688877400 H9 H 0.456328380 0.577798600 0.875804330 H10 H 0.372807640 0.223160730 0.831741180 H11 H 0.935284600 0.031408770 0.568161420 H12 H 1.018807680 0.386039050 0.612240630 H13 H 0.714452260 0.265265330 1.103984750 H14 H 0.630941450 -0.089374880 1.059910310 #END data_TH5_01343 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.5597 _cell_length_b 12.7193 _cell_length_c 20.4444 _cell_angle_alpha 90.0 _cell_angle_beta 38.7643 _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 0.948995280 0.474610920 0.277450930 C2 C 0.687606850 0.266147200 0.540624520 C3 C 1.176569960 0.448703810 0.156187900 C4 C 1.277886020 0.381888680 0.089357730 C5 C 0.844399230 0.305674780 0.357332740 C6 C 1.268889490 0.279706100 0.070149720 C7 C 0.696599350 0.368329720 0.559833870 C8 C 1.158566810 0.244230850 0.117754190 C9 C 0.914088200 0.472619560 0.228464640 C10 C 0.780167030 0.439453410 0.477035520 C11 C 0.932343750 0.285499610 0.241903760 C12 C 1.059019380 0.310688860 0.183609040 C13 C 0.860943420 0.543220100 0.158711540 C14 C 1.068032890 0.413056870 0.202850080 C15 C 0.892242570 0.558717620 0.203486960 C16 C 0.853410300 0.408041270 0.376576200 C17 C 0.762170120 0.234977450 0.438596390 C18 C 0.874226640 0.354248590 0.165061340 C19 C 0.905070780 0.370252200 0.209225190 C20 C 0.851938330 0.441038200 0.139510020 C21 C 0.796751230 0.509028540 0.066701260 C22 C 0.806611630 0.620964360 0.087739190 C23 C 0.535381790 0.332375030 0.749670710 C24 C 0.525538500 0.220433440 0.728626110 C25 C 1.484770500 0.242785740 -0.047709900 C26 C 1.494622940 0.354720100 -0.026661560 N1 N 1.389392690 0.413876180 0.040351170 N2 N 1.371965370 0.215934100 0.003143750 N3 N 0.837996370 0.627242590 0.132055360 N4 N 0.820547640 0.429300500 0.094862930 N5 N 0.620645650 0.395952010 0.662537890 N6 N 0.603218300 0.198013980 0.625328270 O1 O 0.788103230 0.697679860 0.066820740 O2 O 0.770049390 0.492490080 0.028239130 O3 O 0.472725590 0.362149830 0.836446210 O4 O 0.454692560 0.156942670 0.797866550 O5 O 1.569974210 0.182916090 -0.104741940 O6 O 1.588031630 0.388103510 -0.066149000 H1 H 0.955987430 0.554065150 0.292389130 H2 H 1.184501220 0.527662000 0.170531990 H3 H 1.152568870 0.164986840 0.102363980 H4 H 0.786408760 0.518370550 0.492749660 H5 H 0.925343900 0.206043880 0.226973850 H6 H 0.898968830 0.638143160 0.218030040 H7 H 0.754482310 0.155695440 0.424571530 H8 H 0.867009310 0.275473790 0.149877830 H9 H 0.626098070 0.469481090 0.677622970 H10 H 0.595690620 0.123961300 0.612667650 H11 H 0.813698310 0.355980240 0.080529820 H12 H 0.844138090 0.701499880 0.145466520 H13 H 1.397275280 0.487453890 0.053482220 H14 H 1.366860140 0.141937420 -0.011477030 #END data_TH5_01344 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 11.7808 _cell_length_b 21.2734 _cell_length_c 35.8771 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.914795360 0.066016790 0.610712090 C2 C 0.551996270 0.042208290 0.613606950 C3 C 0.993055100 0.180419560 0.611681710 C4 C 1.000214440 0.237960290 0.630544020 C5 C 0.731561320 0.064259270 0.642721080 C6 C 0.945460070 0.245765620 0.664924180 C7 C 0.606749590 0.034400690 0.579227240 C8 C 0.883486380 0.196039160 0.680477350 C9 C 0.956543490 0.019962050 0.640405250 C10 C 0.724723350 0.041609720 0.576683080 C11 C 0.813459110 0.080461870 0.674339870 C12 C 0.876854420 0.139407610 0.661673140 C13 C 1.067500230 -0.064377750 0.666230260 C14 C 0.931709710 0.131587780 0.627231190 C15 C 1.038933330 -0.025752350 0.636016390 C16 C 0.786413560 0.056439110 0.608279090 C17 C 0.615156980 0.057232030 0.645480190 C18 C 0.929360870 -0.010139150 0.704810860 C19 C 0.901687420 0.027779660 0.674847330 C20 C 1.012741030 -0.056575800 0.700609630 C21 C 1.124557560 -0.143139980 0.728839290 C22 C 1.184541000 -0.151688180 0.691177750 C23 C 0.424222120 0.011291630 0.547609350 C24 C 0.364239770 0.019850360 0.585270830 C25 C 1.013482370 0.355783540 0.669942530 C26 C 1.073456130 0.347234590 0.632278930 N1 N 1.060909620 0.288686210 0.616110470 N2 N 0.954841610 0.303806930 0.682709120 N3 N 1.149912530 -0.111156920 0.663308470 N4 N 1.043832380 -0.096044830 0.729906100 N5 N 0.540572880 0.019472310 0.548248660 N6 N 0.434509590 0.034591140 0.614847300 O1 O 1.256774550 -0.191148890 0.686468460 O2 O 1.146832580 -0.175471490 0.755507780 O3 O 0.372763320 -0.001669460 0.519544080 O4 O 0.262806830 0.014027490 0.588581520 O5 O 1.017638810 0.404624570 0.687021540 O6 O 1.127569290 0.388955250 0.617977140 H1 H 0.957368650 0.059946410 0.583978780 H2 H 1.035759340 0.174866320 0.585083530 H3 H 0.841414680 0.202571850 0.707105980 H4 H 0.766280580 0.035466340 0.549935040 H5 H 0.770877900 0.086530780 0.701071940 H6 H 1.081834020 -0.032180250 0.609521690 H7 H 0.571944450 0.063171590 0.671960280 H8 H 0.887480790 -0.004488410 0.731542850 H9 H 0.578924440 0.013685480 0.523229730 H10 H 0.393782390 0.040085530 0.639481650 H11 H 1.005028760 -0.090967930 0.754904150 H12 H 1.190185580 -0.117353120 0.638652120 H13 H 1.100889440 0.283757870 0.591302530 H14 H 0.915753340 0.310149960 0.707557220 #END data_TH5_01345 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.133 _cell_length_b 7.297 _cell_length_c 35.7387 _cell_angle_alpha 68.8575 _cell_angle_beta 134.9739 _cell_angle_gamma 79.54 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.482997060 0.657367540 0.245150480 C2 C 0.104422770 1.492671230 0.084055240 C3 C 0.757892250 0.368170370 0.280231510 C4 C 0.934323630 0.289385650 0.309453270 C5 C 0.424292010 1.059986810 0.207296840 C6 C 1.024398960 0.394064150 0.333486660 C7 C 0.014344210 1.387997220 0.060022040 C8 C 0.938133520 0.577642270 0.328321280 C9 C 0.555892460 0.600814050 0.307505450 C10 C 0.130505450 1.117380700 0.110123420 C11 C 0.649698420 0.851101330 0.289628610 C12 C 0.763985440 0.654325530 0.299407210 C13 C 0.615146120 0.428440820 0.396612490 C14 C 0.673749830 0.549453780 0.275331790 C15 C 0.540229190 0.463008400 0.339664060 C16 C 0.334052700 0.955122230 0.183219960 C17 C 0.310759080 1.326844220 0.158216290 C18 C 0.720451430 0.672495450 0.387750540 C19 C 0.646124020 0.705689740 0.331580750 C20 C 0.705208090 0.533133710 0.420642610 C21 C 0.770521590 0.360331520 0.513621340 C22 C 0.671855740 0.245653060 0.487295510 C23 C -0.319603050 1.829109630 -0.068134540 C24 C -0.220918290 1.943775160 -0.041808460 C25 C 1.297171220 0.130949560 0.369762270 C26 C 1.198486960 0.016294170 0.343429050 N1 N 1.025284530 0.107346020 0.315618440 N2 N 1.199771210 0.310124880 0.362173190 N3 N 0.603198340 0.291207580 0.430898750 N4 N 0.777654730 0.494022500 0.477446650 N5 N -0.191361890 1.560218760 -0.014238210 N6 N -0.016874000 1.762988940 0.032318690 O1 O 0.655942650 0.124476050 0.514246720 O2 O 0.836840790 0.334654200 0.562513530 O3 O -0.496835110 1.965551450 -0.131542520 O4 O -0.315924480 2.175743280 -0.083285350 O5 O 1.449101220 0.068060680 0.395217330 O6 O 1.268186750 -0.142098280 0.346937860 H1 H 0.412951940 0.575978590 0.226461440 H2 H 0.689367400 0.285934410 0.261786320 H3 H 1.009059110 0.657479690 0.347081360 H4 H 0.059303330 1.038344170 0.090950660 H5 H 0.719728760 0.932509830 0.308312270 H6 H 0.470783630 0.381170620 0.321472190 H7 H 0.379013230 1.409869810 0.176253580 H8 H 0.790438750 0.752749100 0.406761710 H9 H -0.258529800 1.487494690 -0.032407950 H10 H 0.046063010 1.841437990 0.048858780 H11 H 0.843093060 0.568470420 0.495392720 H12 H 0.538539500 0.214479330 0.414132320 H13 H 0.961946270 0.030059980 0.298478720 H14 H 1.266541590 0.383997020 0.379752250 #END data_TH5_01346 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 12.2572 _cell_length_b 13.4017 _cell_length_c 26.8382 _cell_angle_alpha 90.0 _cell_angle_beta 152.8665 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.403043780 0.013564280 0.768137230 C2 C 0.007280320 0.286113580 0.586920050 C3 C 0.838009820 0.007523400 0.910461980 C4 C 1.069433820 0.047657950 1.005393990 C5 C 0.304945940 0.186358980 0.749228320 C6 C 1.122774370 0.127836050 1.058724850 C7 C -0.046067350 0.205935690 0.533587560 C8 C 0.944745330 0.167965260 1.017177670 C9 C 0.362178460 -0.010831290 0.806511420 C10 C 0.077303240 0.115467850 0.588710220 C11 C 0.501759220 0.161951980 0.866836230 C12 C 0.716807130 0.127905930 0.923437910 C13 C 0.253684240 -0.110567150 0.833422700 C14 C 0.663371480 0.047581590 0.870011930 C15 C 0.281723100 -0.100370560 0.793186510 C16 C 0.251506380 0.106036790 0.695800530 C17 C 0.184052730 0.275910600 0.695432460 C18 C 0.388432240 0.060070030 0.899892160 C19 C 0.415606650 0.069492740 0.859935290 C20 C 0.307007970 -0.030387680 0.886746640 C21 C 0.197698710 -0.129442790 0.916992720 C22 C 0.139276620 -0.217274790 0.858575120 C23 C -0.355431000 0.305001580 0.363778480 C24 C -0.296974690 0.392837600 0.422206110 C25 C 1.543812620 0.131686580 1.200751110 C26 C 1.485374720 0.043859670 1.142324100 N1 N 1.252014570 0.010098220 1.049589690 N2 N 1.355342670 0.165415070 1.152898060 N3 N 0.173204770 -0.199165550 0.822170750 N4 N 0.276492300 -0.043844350 0.925463590 N5 N -0.223226760 0.219406270 0.425638870 N6 N -0.119900450 0.374718570 0.528947610 O1 O 0.068743620 -0.296342270 0.845675380 O2 O 0.175878330 -0.135342470 0.952778030 O3 O -0.506491110 0.310894040 0.270370220 O4 O -0.399311810 0.471912370 0.377480270 O5 O 1.740939750 0.168300720 1.282666060 O6 O 1.633808720 0.007308550 1.175555010 H1 H 0.361561400 -0.048779070 0.726666030 H2 H 0.798589350 -0.054544960 0.869803170 H3 H 0.987906130 0.230032900 1.059083700 H4 H 0.034640670 0.053862160 0.546678470 H5 H 0.543226990 0.224299540 0.908299890 H6 H 0.239944870 -0.162897810 0.752031510 H7 H 0.223970560 0.338436060 0.735968400 H8 H 0.429207630 0.121678980 0.941292930 H9 H -0.263727900 0.162165940 0.386050310 H10 H -0.083338340 0.433278920 0.566389390 H11 H 0.314290770 0.013392700 0.964153450 H12 H 0.133961290 -0.257724850 0.783834470 H13 H 1.216177600 -0.047790920 1.011965530 H14 H 1.396553640 0.223316470 1.192305780 #END data_TH5_01347 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.1088 _cell_length_b 31.2347 _cell_length_c 11.3776 _cell_angle_alpha 90.0 _cell_angle_beta 80.1303 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.250509090 0.839284900 0.257443390 C2 C 0.141801820 0.924286410 0.540215780 C3 C 0.148709150 0.788521960 0.169246380 C4 C 0.079022810 0.784476710 0.111353310 C5 C 0.173059100 0.903653620 0.333661430 C6 C 0.037574510 0.821130160 0.080029490 C7 C 0.183252130 0.887634250 0.571540010 C8 C 0.065767550 0.861866990 0.106569190 C9 C 0.308051100 0.868744110 0.172289930 C10 C 0.219777630 0.858867090 0.483082230 C11 C 0.173800000 0.907120330 0.199473340 C12 C 0.134591840 0.865569040 0.163729130 C13 C 0.436375660 0.892530160 0.049524730 C14 C 0.176116100 0.828849350 0.195107400 C15 C 0.392395190 0.862206960 0.127089700 C16 C 0.214582620 0.866934620 0.365042280 C17 C 0.136833290 0.932211980 0.420399550 C18 C 0.309459900 0.935553820 0.064419340 C19 C 0.266529050 0.905464760 0.140912470 C20 C 0.394929710 0.929185020 0.018207040 C21 C 0.525259460 0.955415800 -0.109811320 C22 C 0.570662480 0.915262720 -0.075500720 C23 C 0.152988840 0.907191760 0.785916590 C24 C 0.107574230 0.947341330 0.751602930 C25 C -0.064462590 0.777106820 -0.007736090 C26 C -0.019061570 0.736954300 0.026586630 N1 N 0.048817100 0.744598830 0.083236310 N2 N -0.031475070 0.815601270 0.022559490 N3 N 0.521422910 0.887498600 0.001448360 N4 N 0.441136430 0.958505420 -0.059214950 N5 N 0.186673590 0.881026100 0.691808750 N6 N 0.106385340 0.952028150 0.631128690 O1 O 0.644209130 0.908646720 -0.113449050 O2 O 0.560976440 0.982247710 -0.176360360 O3 O 0.158602980 0.899267610 0.888110140 O4 O 0.075343260 0.972864070 0.825209880 O5 O -0.124705590 0.774932620 -0.057625770 O6 O -0.041484600 0.701327430 0.005303470 H1 H 0.282738750 0.810784810 0.281802430 H2 H 0.180349450 0.759943980 0.193105510 H3 H 0.033233910 0.890036000 0.081937660 H4 H 0.251718140 0.830588620 0.508282700 H5 H 0.141569530 0.935621520 0.175123420 H6 H 0.425069880 0.833941390 0.150768040 H7 H 0.104605100 0.960681190 0.397102370 H8 H 0.277967220 0.964038380 0.039612610 H9 H 0.216402650 0.854695980 0.715795040 H10 H 0.076243330 0.978631930 0.609874060 H11 H 0.412056840 0.985131590 -0.082648820 H12 H 0.552204740 0.861187910 0.023257610 H13 H 0.078096940 0.717835750 0.105317550 H14 H -0.062052080 0.841775150 -0.000612190 #END data_TH5_01348 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.7099 _cell_length_b 12.1923 _cell_length_c 20.7073 _cell_angle_alpha 90.0 _cell_angle_beta 133.8052 _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 0.161169120 0.668959680 0.035117400 C2 C 0.085300750 0.809970250 -0.221027800 C3 C 0.120897330 0.708075010 0.099986450 C4 C 0.077744640 0.699229220 0.089309250 C5 C 0.092206290 0.675485750 -0.128226880 C6 C 0.032247290 0.648619060 0.012896110 C7 C 0.130798630 0.860578350 -0.144616140 C8 C 0.029854530 0.606804960 -0.052920810 C9 C 0.169584340 0.549657770 0.025027320 C10 C 0.157074280 0.818123340 -0.059540360 C11 C 0.076966390 0.575295350 -0.106302500 C12 C 0.072622910 0.615886220 -0.041851160 C13 C 0.216913200 0.382508900 0.063119440 C14 C 0.118202860 0.666585890 0.034700980 C15 C 0.215799090 0.492099550 0.082123820 C16 C 0.137785740 0.726186700 -0.051676810 C17 C 0.066029440 0.716850620 -0.212447390 C18 C 0.124759620 0.390829650 -0.070785360 C19 C 0.124005210 0.498956640 -0.051525760 C20 C 0.171417070 0.331900480 -0.013296490 C21 C 0.218071270 0.157237480 0.022396600 C22 C 0.267910730 0.212678050 0.106105250 C23 C 0.125816260 1.001557260 -0.236698960 C24 C 0.075971780 0.946123370 -0.320405700 C25 C -0.011590740 0.679928200 0.065596270 C26 C 0.038248560 0.735377530 0.149300550 N1 N 0.078397430 0.739667120 0.153063960 N2 N -0.009737520 0.641630360 0.005040910 N3 N 0.262450040 0.320788960 0.118436450 N4 N 0.174317450 0.222754260 -0.029594710 N5 N 0.148565490 0.953026920 -0.156294220 N6 N 0.060432650 0.854986820 -0.304314190 O1 O 0.308833150 0.164648310 0.157216650 O2 O 0.217470130 0.063014530 0.003778300 O3 O 0.143629190 1.081855360 -0.241358630 O4 O 0.052254410 0.980245640 -0.394802800 O5 O -0.049561890 0.670782940 0.053982150 O6 O 0.041798580 0.772439220 0.207419260 H1 H 0.196546910 0.708313530 0.094532790 H2 H 0.155931620 0.747399910 0.159391300 H3 H -0.005551820 0.567780010 -0.111821560 H4 H 0.192261800 0.857921370 -0.000816800 H5 H 0.041588540 0.535946990 -0.165722090 H6 H 0.251236220 0.530506780 0.141453870 H7 H 0.030778170 0.678290910 -0.272026990 H8 H 0.089758750 0.350884620 -0.129764860 H9 H 0.181376510 0.990459440 -0.101729310 H10 H 0.027530140 0.819331690 -0.360107620 H11 H 0.141776660 0.185098740 -0.084521920 H12 H 0.295619090 0.356230050 0.173868260 H13 H 0.110981870 0.776445880 0.208600160 H14 H -0.042861400 0.605303640 -0.049778050 #END data_TH5_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 55.9081 _cell_length_b 12.3007 _cell_length_c 20.0058 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.307260620 0.377411820 0.413804770 C2 C 0.278711490 0.467775520 0.605788510 C3 C 0.313292820 0.531336970 0.326142780 C4 C 0.324430120 0.629824130 0.309706930 C5 C 0.310711360 0.455636130 0.525763700 C6 C 0.339977990 0.679654600 0.355349530 C7 C 0.263163820 0.417942100 0.560147700 C8 C 0.344404240 0.631051840 0.417476300 C9 C 0.328684290 0.306045170 0.431924770 C10 C 0.271509640 0.386857290 0.496929720 C11 C 0.336035150 0.469633670 0.498277050 C12 C 0.333336580 0.533847860 0.433294430 C13 C 0.354020410 0.148027790 0.429836130 C14 C 0.317760980 0.483926240 0.387568770 C15 C 0.333470320 0.202789530 0.408064280 C16 C 0.295135460 0.405715010 0.480039670 C17 C 0.302622080 0.486576380 0.588261830 C18 C 0.364580810 0.302494940 0.499401680 C19 C 0.344259930 0.355963630 0.477651860 C20 C 0.369567470 0.197854180 0.475482070 C21 C 0.396412050 0.037313000 0.475459490 C22 C 0.379380480 -0.017271210 0.425458140 C23 C 0.229452480 0.428100890 0.640505520 C24 C 0.246484030 0.482701320 0.690501730 C25 C 0.347574400 0.832391780 0.277235240 C26 C 0.330540790 0.777808640 0.227237710 N1 N 0.320545340 0.681050870 0.248494020 N2 N 0.350663350 0.777580660 0.336910030 N3 N 0.359681720 0.043869000 0.407358580 N4 N 0.389798220 0.140388830 0.495783700 N5 N 0.239525180 0.400822210 0.579697470 N6 N 0.269643600 0.497347330 0.668111950 O1 O 0.383063750 -0.107283420 0.403723330 O2 O 0.414286600 -0.007216660 0.495371920 O3 O 0.208745140 0.410520940 0.653762280 O4 O 0.239965460 0.510622640 0.745408430 O5 O 0.357495050 0.917230300 0.264916270 O6 O 0.326268170 0.817177560 0.173266640 H1 H 0.295170700 0.338663810 0.378315800 H2 H 0.301288350 0.493432480 0.290451180 H3 H 0.356470220 0.670299050 0.452450060 H4 H 0.259326380 0.348340150 0.461966620 H5 H 0.348123690 0.508381450 0.533769790 H6 H 0.321551770 0.163490710 0.372719480 H7 H 0.314510610 0.525204810 0.623963170 H8 H 0.376732280 0.340337990 0.534727690 H9 H 0.228086270 0.364911780 0.547269470 H10 H 0.280659510 0.533417550 0.701599360 H11 H 0.401193760 0.175324390 0.528729580 H12 H 0.348621560 0.006836880 0.374385870 H13 H 0.309359010 0.646042000 0.215021800 H14 H 0.361934450 0.814534610 0.369353940 #END data_TH5_01350 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.1444 _cell_length_b 19.613 _cell_length_c 47.5939 _cell_angle_alpha 90.0 _cell_angle_beta 143.9232 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.438524870 1.139283150 0.886707450 C2 C 0.287518170 0.976941330 0.799065620 C3 C 0.168279810 1.204277320 0.855961640 C4 C 0.013395330 1.201145120 0.842006020 C5 C 0.334308110 1.023147580 0.855001000 C6 C -0.040424350 1.138701200 0.842737430 C7 C 0.341343480 1.039383610 0.798335200 C8 C 0.060580380 1.079324020 0.857423770 C9 C 0.591638550 1.107203430 0.936381100 C10 C 0.391897830 1.093966590 0.826172690 C11 C 0.338920110 1.023716620 0.888060790 C12 C 0.213261460 1.082871880 0.871137460 C13 C 0.892202950 1.097616020 1.020709350 C14 C 0.267180670 1.145428950 0.870405650 C15 C 0.767557440 1.133676660 0.977822000 C16 C 0.388226400 1.085703330 0.854268440 C17 C 0.284192350 0.969013310 0.827635050 C18 C 0.659873510 1.008721340 0.979285390 C19 C 0.537725050 1.044645220 0.937113820 C20 C 0.838389730 1.035170030 1.021440560 C21 C 1.145673480 1.022369000 1.108398110 C22 C 1.204625930 1.090774710 1.107596780 C23 C 0.295672340 0.994672580 0.740651760 C24 C 0.236691360 0.926270470 0.741448500 C25 C -0.304573690 1.193206360 0.813484170 C26 C -0.245625000 1.261610340 0.812679330 N1 N -0.091125860 1.258917660 0.827138190 N2 N -0.195384710 1.137955410 0.828554100 N3 N 1.071110700 1.122003810 1.063480340 N4 N 0.966868500 1.001035180 1.064896320 N5 N 0.342615510 1.044989160 0.769394770 N6 N 0.238364720 0.924028340 0.770812860 O1 O 1.357130750 1.115212620 1.143155000 O2 O 1.249051920 0.989823680 1.144625260 O3 O 0.300345040 1.003471340 0.716520630 O4 O 0.192203280 0.878084300 0.717976770 O5 O -0.437172080 1.188444570 0.801713030 O6 O -0.329122580 1.313837250 0.800232970 H1 H 0.480375490 1.187836860 0.886138510 H2 H 0.208777670 1.252872590 0.855266200 H3 H 0.017746770 1.031242590 0.857858160 H4 H 0.433342680 1.142091570 0.825348290 H5 H 0.297068810 0.975160680 0.888627510 H6 H 0.810598760 1.181972870 0.977644190 H7 H 0.242317690 0.920461680 0.827944310 H8 H 0.619600650 0.960336860 0.980239380 H9 H 0.381183040 1.089773930 0.768498890 H10 H 0.199180130 0.878631350 0.770969370 H11 H 0.929997810 0.955879240 1.065983840 H12 H 1.111968370 1.167032480 1.063510510 H13 H -0.053960130 1.304378200 0.826414810 H14 H -0.235937390 1.093232410 0.828892180 #END data_TH5_01351 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 17.5391 _cell_length_b 17.5391 _cell_length_c 17.5391 _cell_angle_alpha 85.2157 _cell_angle_beta 85.2157 _cell_angle_gamma 85.2157 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.668340670 0.210421440 0.752646840 C2 C 0.729150120 0.431892110 0.652861330 C3 C 0.774677010 0.097728970 0.749481370 C4 C 0.847147600 0.068074700 0.770861550 C5 C 0.729233160 0.330669790 0.754225300 C6 C 0.889849990 0.110831920 0.813558920 C7 C 0.686445800 0.389137070 0.610164980 C8 C 0.860127530 0.183288870 0.834918640 C9 C 0.627168430 0.228582270 0.830060000 C10 C 0.665094680 0.316676140 0.639884230 C11 C 0.747370500 0.289553870 0.831666990 C12 C 0.788555540 0.212125220 0.813574400 C13 C 0.525898320 0.228656300 0.931378850 C14 C 0.745775310 0.169290030 0.770801180 C15 C 0.555609960 0.207236480 0.858939260 C16 C 0.686453250 0.287836510 0.711451140 C17 C 0.750548500 0.402233760 0.725324140 C18 C 0.641053670 0.292801800 0.944374890 C19 C 0.669946510 0.271419300 0.872833780 C20 C 0.568597700 0.271417910 0.974074210 C21 C 0.466214640 0.273487830 1.080511830 C22 C 0.419438140 0.226646690 1.033739680 C23 C 0.684346870 0.491481920 0.503689420 C24 C 0.731134500 0.538316070 0.550459150 C25 C 0.996350770 0.008512190 0.815599470 C26 C 0.949574440 -0.038324000 0.768820820 N1 N 0.878950730 -0.003724030 0.750858810 N2 N 0.961671920 0.079102630 0.833568140 N3 N 0.454095150 0.208637280 0.963153840 N4 N 0.536809190 0.291475550 1.045859830 N5 N 0.666413820 0.420875350 0.538353780 N6 N 0.749131840 0.503700450 0.621065000 O1 O 0.356834030 0.207149780 1.057364380 O2 O 0.442586390 0.293002820 1.143108170 O3 O 0.664823670 0.515078720 0.441087420 O4 O 0.750599480 0.600927350 0.526818500 O5 O 1.058979710 -0.015059830 0.835068400 O6 O 0.973235590 -0.100913640 0.749309980 H1 H 0.635135560 0.177176450 0.719445730 H2 H 0.742086220 0.064163290 0.716431330 H3 H 0.893651290 0.215921570 0.867969650 H4 H 0.632038790 0.284044320 0.606364460 H5 H 0.780575100 0.322803630 0.864863830 H6 H 0.522089520 0.174134460 0.826354590 H7 H 0.783603310 0.435799240 0.757910430 H8 H 0.673640960 0.325905200 0.977891420 H9 H 0.635572180 0.390671870 0.506852270 H10 H 0.779971990 0.535243800 0.651226690 H11 H 0.566973840 0.322352180 1.077364660 H12 H 0.422586620 0.177762910 0.932990830 H13 H 0.848790740 -0.035266460 0.720015840 H14 H 0.993182260 0.109308170 0.864399020 #END data_TH5_01352 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 36.5062 _cell_length_b 14.6958 _cell_length_c 12.4591 _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 0.171032680 0.760025260 0.238032920 C2 C 0.134217500 0.485307930 0.290638900 C3 C 0.142570090 0.848600190 0.077502200 C4 C 0.110945130 0.883380460 0.028725220 C5 C 0.126603190 0.647640570 0.301306030 C6 C 0.076683910 0.871211200 0.077463680 C7 C 0.168479010 0.497476160 0.241904350 C8 C 0.074011690 0.824246650 0.175028100 C9 C 0.168859180 0.802419840 0.349889710 C10 C 0.181804200 0.585425990 0.222864210 C11 C 0.107624920 0.737502150 0.328234360 C12 C 0.105362240 0.790138830 0.222617230 C13 C 0.189961560 0.883640120 0.505692490 C14 C 0.139685490 0.802331710 0.173791720 C15 C 0.196453190 0.848772530 0.402757310 C16 C 0.160926230 0.659831040 0.252481030 C17 C 0.113244120 0.561076030 0.320388670 C18 C 0.127897300 0.824413610 0.500290300 C19 C 0.134536460 0.790225910 0.398718580 C20 C 0.155701430 0.871465780 0.554434550 C21 C 0.175848140 0.954623970 0.717306110 C22 C 0.213379070 0.967957570 0.663912820 C23 C 0.177934880 0.330715450 0.228649690 C24 C 0.140400720 0.317385320 0.282028210 C25 C 0.045454230 0.954161160 -0.069803250 C26 C 0.082985810 0.967485720 -0.123198580 N1 N 0.112320230 0.930516950 -0.068308110 N2 N 0.045951460 0.906942320 0.026103320 N3 N 0.216819660 0.930875400 0.562486850 N4 N 0.150453000 0.907288700 0.656909090 N5 N 0.188409790 0.420175820 0.213637060 N6 N 0.122042210 0.396604210 0.308050890 O1 O 0.238007390 1.008086150 0.707966530 O2 O 0.169207110 0.983658050 0.805833820 O3 O 0.196801410 0.267170930 0.201913820 O4 O 0.127994510 0.242735570 0.299751400 O5 O 0.017598580 0.983079100 -0.109344800 O6 O 0.086398660 1.007496740 -0.207231320 H1 H 0.197673560 0.769485600 0.200136540 H2 H 0.168959880 0.858396120 0.039107330 H3 H 0.047357500 0.815198250 0.212087040 H4 H 0.208360860 0.594097590 0.185085820 H5 H 0.080984500 0.728034540 0.366131030 H6 H 0.223071620 0.858570750 0.365742650 H7 H 0.086757500 0.550908180 0.358070220 H8 H 0.101473610 0.815361940 0.538739540 H9 H 0.213202190 0.427888770 0.178378230 H10 H 0.097350340 0.386743850 0.343170530 H11 H 0.125852130 0.899039600 0.693137870 H12 H 0.241701000 0.940199270 0.528324150 H13 H 0.136870340 0.939829980 -0.104473750 H14 H 0.021019710 0.898689610 0.060333980 #END data_TH5_01353 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 21.7951 _cell_length_b 17.1983 _cell_length_c 9.8856 _cell_angle_alpha 90.0 _cell_angle_beta 81.5993 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.229925520 0.425953150 0.839802530 C2 C 0.094451030 0.603080500 0.797435280 C3 C 0.327853330 0.466895750 0.944738260 C4 C 0.352140800 0.497948100 1.056777020 C5 C 0.143975230 0.511432760 0.930205440 C6 C 0.312211410 0.520250950 1.174605740 C7 C 0.134378290 0.580776400 0.679606080 C8 C 0.247952900 0.511527050 1.180517240 C9 C 0.190581330 0.358679880 0.905851310 C10 C 0.179354820 0.523391780 0.687521460 C11 C 0.156026940 0.467229980 1.057869170 C12 C 0.224373170 0.480832120 1.069474370 C13 C 0.152275510 0.227605130 0.933333880 C14 C 0.264374840 0.458487480 0.951433720 C15 C 0.191558850 0.282545350 0.860556550 C16 C 0.183975740 0.489089550 0.812164070 C17 C 0.099455730 0.568023240 0.923307810 C18 C 0.111654020 0.327174450 1.096325910 C19 C 0.150577880 0.381023260 1.023890510 C20 C 0.112343010 0.249908420 1.051156730 C21 C 0.070995160 0.115843460 1.085008050 C22 C 0.114737920 0.091411790 0.955935360 C23 C 0.085189000 0.674189370 0.537228090 C24 C 0.041453370 0.698628140 0.666309430 C25 C 0.400808960 0.561991730 1.288689930 C26 C 0.444549730 0.537565520 1.159608720 N1 N 0.415740230 0.507670230 1.055364520 N2 N 0.338391890 0.550875320 1.283613950 N3 N 0.151421040 0.150130330 0.892121650 N4 N 0.074064020 0.193336030 1.120359410 N5 N 0.127748240 0.617193200 0.556568290 N6 N 0.050400250 0.660394360 0.784816510 O1 O 0.116670590 0.025437380 0.913822520 O2 O 0.036493560 0.070220560 1.150439940 O3 O 0.082304770 0.703013130 0.426987130 O4 O 0.002137010 0.747819110 0.663613110 O5 O 0.419956940 0.588983260 1.387231130 O6 O 0.500139410 0.544214050 1.150602160 H1 H 0.260972240 0.408611500 0.748180170 H2 H 0.359167120 0.449810190 0.854012460 H3 H 0.217447840 0.528975030 1.272212930 H4 H 0.210036100 0.506550140 0.595697980 H5 H 0.124977680 0.484575290 1.149485410 H6 H 0.222294830 0.264676620 0.769474640 H7 H 0.068317210 0.585709140 1.013908400 H8 H 0.080565030 0.343836600 1.187658620 H9 H 0.156251370 0.601690600 0.470600590 H10 H 0.021241000 0.677108730 0.869029030 H11 H 0.044975860 0.208572060 1.205628600 H12 H 0.180000640 0.133156850 0.807213400 H13 H 0.445155890 0.491837130 0.970966410 H14 H 0.310140170 0.567245210 1.369398180 #END data_TH5_01354 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 24.7969 _cell_length_b 13.8317 _cell_length_c 19.3114 _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 0.580098480 0.210374020 0.436727550 C2 C 0.521906820 0.381885970 0.607098560 C3 C 0.628457080 0.300535280 0.336035760 C4 C 0.671272030 0.359887200 0.315170510 C5 C 0.592668160 0.302762220 0.543477450 C6 C 0.709111510 0.392166290 0.363894050 C7 C 0.484067030 0.349604730 0.558377210 C8 C 0.704174670 0.365129760 0.433533910 C9 C 0.609833400 0.127601110 0.472686780 C10 C 0.500789740 0.293537320 0.501886800 C11 C 0.650128140 0.270113840 0.526901700 C12 C 0.661793800 0.306536210 0.453683270 C13 C 0.633218140 -0.037181770 0.498842150 C14 C 0.623886550 0.274197170 0.404871400 C15 C 0.602505500 0.029767210 0.461287890 C16 C 0.554760280 0.270424490 0.494667020 C17 C 0.576510370 0.358133360 0.599383620 C18 C 0.678219050 0.094356520 0.558790430 C19 C 0.647740030 0.159937960 0.521500440 C20 C 0.671054870 -0.004903790 0.547569070 C21 C 0.696934250 -0.173244700 0.576803680 C22 C 0.655484360 -0.208603890 0.523427210 C23 C 0.409354480 0.429635430 0.621685040 C24 C 0.450807740 0.465006320 0.675054700 C25 C 0.759717070 0.482028310 0.273716150 C26 C 0.718262840 0.446674010 0.220342410 N1 N 0.677747370 0.388566460 0.246458050 N2 N 0.751047140 0.451097120 0.340841960 N3 N 0.627427170 -0.136568730 0.489359650 N4 N 0.700721150 -0.074041240 0.583752970 N5 N 0.430175810 0.374948240 0.568098090 N6 N 0.503475670 0.437474100 0.662481120 O1 O 0.648157190 -0.293480920 0.512306680 O2 O 0.724145950 -0.228662960 0.610142410 O3 O 0.361981680 0.448572970 0.626558730 O4 O 0.437971940 0.513422150 0.724387270 O5 O 0.797126920 0.533247400 0.257757530 O6 O 0.721132480 0.468446210 0.159917360 H1 H 0.550674540 0.185274580 0.398842890 H2 H 0.599384250 0.275939580 0.297905150 H3 H 0.733683980 0.390513530 0.470837780 H4 H 0.471171870 0.268915500 0.464462990 H5 H 0.679548870 0.295216180 0.564789490 H6 H 0.573323170 0.004021750 0.423688090 H7 H 0.605476320 0.383483860 0.637394630 H8 H 0.707615730 0.118584720 0.596631390 H9 H 0.402381980 0.352156790 0.533337610 H10 H 0.530333840 0.461311430 0.698084260 H11 H 0.728201030 -0.051824750 0.619111010 H12 H 0.600255860 -0.160970170 0.454349120 H13 H 0.650731520 0.365836610 0.210680280 H14 H 0.778685320 0.474978120 0.375431600 #END data_TH5_01355 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 22.3247 _cell_length_b 9.9232 _cell_length_c 29.1729 _cell_angle_alpha 90.0 _cell_angle_beta 151.7324 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.386564590 1.157954740 0.783165750 C2 C 0.070334690 1.204108120 0.478391200 C3 C 0.337988230 1.089697000 0.834751330 C4 C 0.285237440 0.994983910 0.829258680 C5 C 0.219253550 1.069317780 0.620995790 C6 C 0.229080440 0.877560590 0.774104820 C7 C 0.126493150 1.321531110 0.533544340 C8 C 0.225612050 0.854729700 0.724383690 C9 C 0.478522970 1.071016050 0.817570290 C10 C 0.229716130 1.312394250 0.633081590 C11 C 0.282632960 0.940638340 0.681090480 C12 C 0.277893250 0.948735540 0.730194820 C13 C 0.676283020 1.007550240 0.916275440 C14 C 0.334154050 1.066369790 0.785449970 C15 C 0.604646660 1.098269290 0.894085620 C16 C 0.275511810 1.186952760 0.676248410 C17 C 0.117339440 1.077420260 0.522715270 C18 C 0.492273670 0.863309680 0.783715890 C19 C 0.422263840 0.953382480 0.762314720 C20 C 0.620125000 0.890131890 0.861118080 C21 C 0.821343920 0.819210580 0.960285160 C22 C 0.882861430 0.947839810 1.020705470 C23 C -0.024364130 1.465967400 0.389134800 C24 C -0.085891880 1.337333150 0.328714110 C25 C 0.175996140 0.798501680 0.816657100 C26 C 0.237505080 0.927139750 0.877069770 N1 N 0.286554940 1.013568900 0.877516730 N2 N 0.177769110 0.786105130 0.770675080 N3 N 0.803730660 1.030175870 0.992610630 N4 N 0.694942520 0.802721330 0.885760020 N5 N 0.076642290 1.445411790 0.486451660 N6 N -0.032137070 1.217948430 0.379614240 O1 O 0.992679970 0.974452430 1.087906440 O2 O 0.879917120 0.738649890 0.977160150 O3 O -0.062121600 1.576877200 0.353590590 O4 O -0.174919290 1.341073570 0.242829960 O5 O 0.129528960 0.714603020 0.810126180 O6 O 0.242271780 0.950420900 0.920862900 H1 H 0.430229880 1.249261570 0.826050210 H2 H 0.381238380 1.180264860 0.877650620 H3 H 0.181913140 0.763504550 0.681889290 H4 H 0.272500010 1.403913380 0.675118480 H5 H 0.238961650 0.849337550 0.638199780 H6 H 0.649029820 1.188872420 0.937238130 H7 H 0.073183400 0.987142400 0.479363760 H8 H 0.449711000 0.772124330 0.741471550 H9 H 0.116214330 1.531098480 0.525336670 H10 H -0.073678520 1.134043330 0.338842500 H11 H 0.655701900 0.717506190 0.846586690 H12 H 0.845592760 1.114552750 1.033091510 H13 H 0.326766540 1.097901190 0.917623780 H14 H 0.136888120 0.700839440 0.731135020 #END data_TH5_01356 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.1962 _cell_length_b 12.909 _cell_length_c 20.6438 _cell_angle_alpha 90.0 _cell_angle_beta 119.5034 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.668179390 0.298658020 0.164341890 C2 C 0.316029410 0.439594360 0.116096760 C3 C 0.868970590 0.355888490 0.285658500 C4 C 0.931198470 0.363563210 0.363433270 C5 C 0.485381120 0.318722090 0.182150280 C6 C 0.872547480 0.328025140 0.403006000 C7 C 0.374676600 0.475130190 0.076522150 C8 C 0.751606100 0.284778260 0.364845280 C9 C 0.636099480 0.183290320 0.152475260 C10 C 0.489453510 0.431987930 0.090003180 C11 C 0.559631420 0.232887700 0.237579160 C12 C 0.690862060 0.277503330 0.288080120 C13 C 0.623746600 0.011944620 0.103530140 C14 C 0.749620140 0.313103730 0.248435990 C15 C 0.659306760 0.116114800 0.108422920 C16 C 0.544136130 0.354323740 0.142505530 C17 C 0.372093450 0.360876000 0.169194350 C18 C 0.541932200 0.045003250 0.187601760 C19 C 0.577338060 0.147688140 0.192117250 C20 C 0.565087850 -0.023592540 0.143098300 C21 C 0.549623000 -0.201874930 0.094506300 C22 C 0.613877040 -0.162944640 0.051158950 C23 C 0.202842010 0.601370780 0.006571030 C24 C 0.138601100 0.562448810 0.049928940 C25 C 1.056954410 0.378403220 0.523393040 C26 C 1.121200100 0.417341390 0.480042040 N1 N 1.051536720 0.406040330 0.403666040 N2 N 0.937921640 0.337200190 0.480324020 N3 N 0.644944300 -0.058989960 0.059947480 N4 N 0.531309040 -0.127829720 0.136594850 N5 N 0.315544990 0.553563870 0.024226150 N6 N 0.201931940 0.484720050 0.100882580 O1 O 0.635407450 -0.219643760 0.012255400 O2 O 0.517643320 -0.291010630 0.091726220 O3 O 0.157486100 0.669001140 -0.039600580 O4 O 0.039732560 0.597660830 0.039886730 O5 O 1.107477160 0.383711900 0.590379690 O6 O 1.225243120 0.455100670 0.510910760 H1 H 0.713781610 0.326291960 0.133569640 H2 H 0.915210260 0.383628060 0.255554370 H3 H 0.707039950 0.257502630 0.396008360 H4 H 0.534074740 0.460055930 0.059065630 H5 H 0.514021140 0.205258580 0.268348040 H6 H 0.704658450 0.142835820 0.077567270 H7 H 0.325910170 0.333920930 0.199522890 H8 H 0.496465460 0.016705500 0.218005570 H9 H 0.356772500 0.580021860 -0.004791350 H10 H 0.158462750 0.459859490 0.129026110 H11 H 0.488873580 -0.154629180 0.164846530 H12 H 0.687213620 -0.034461020 0.031044930 H13 H 1.095086550 0.432052630 0.375850540 H14 H 0.896771450 0.311875500 0.509663390 #END data_TH5_01357 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.8865 _cell_length_b 15.5193 _cell_length_c 28.1759 _cell_angle_alpha 90.0 _cell_angle_beta 27.6461 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.251049870 0.472992730 0.126469970 C2 C 0.215435450 0.612981020 0.029186880 C3 C 0.187998330 0.545142240 0.263114630 C4 C 0.109373920 0.579142280 0.361992040 C5 C 0.155187420 0.525255680 0.149627440 C6 C 0.017471480 0.579770820 0.427628000 C7 C 0.307338130 0.612350410 -0.036450760 C8 C 0.004097980 0.546402530 0.394454160 C9 C 0.214707380 0.382809300 0.148127610 C10 C 0.323001700 0.567802500 -0.008603770 C11 C 0.080964890 0.474156390 0.247942550 C12 C 0.082091910 0.512972430 0.296744010 C13 C 0.219188830 0.228290760 0.137572860 C14 C 0.174160100 0.512341170 0.230990150 C15 C 0.262884730 0.305890940 0.110075000 C16 C 0.247255570 0.524625540 0.083872470 C17 C 0.139096560 0.569062940 0.122742010 C18 C 0.078990630 0.307147940 0.241404750 C19 C 0.122640140 0.383438660 0.213879280 C20 C 0.127289710 0.228919020 0.203202730 C21 C 0.127603230 0.069675910 0.195404450 C22 C 0.228276260 0.068987960 0.123506800 C23 C 0.373747270 0.702730960 -0.163681470 C24 C 0.273068030 0.703428460 -0.091772840 C25 C -0.053604200 0.648681180 0.565722920 C26 C 0.047072990 0.647998860 0.493818200 N1 N 0.119357960 0.613009280 0.398179680 N2 N -0.058669270 0.614228510 0.525325130 N3 N 0.264583980 0.148996450 0.101393980 N4 N 0.086562960 0.150213930 0.228525870 N5 N 0.381161060 0.656907350 -0.128753590 N6 N 0.203135590 0.658122650 -0.001609100 O1 O 0.272154130 0.002934120 0.089040650 O2 O 0.087602700 0.004194450 0.220851120 O3 O 0.441299150 0.739763100 -0.244883120 O4 O 0.256738360 0.741050370 -0.113059460 O5 O -0.123074970 0.677429390 0.651393770 O6 O 0.061482060 0.676186630 0.519578830 H1 H 0.322511700 0.472504090 0.075431080 H2 H 0.258842120 0.544960600 0.212909310 H3 H -0.067341970 0.547198510 0.445865950 H4 H 0.394421190 0.567721000 -0.059967770 H5 H 0.009505930 0.474648370 0.298975710 H6 H 0.334045840 0.304693260 0.059221330 H7 H 0.068231770 0.569952190 0.172996070 H8 H 0.007872180 0.306923250 0.292159410 H9 H 0.447926430 0.657029130 -0.176951540 H10 H 0.137166360 0.659160280 0.044995870 H11 H 0.020227750 0.149642880 0.275853060 H12 H 0.330980730 0.147519230 0.053923940 H13 H 0.185297400 0.613010170 0.351644440 H14 H -0.125463560 0.615128520 0.573590550 #END data_TH5_01358 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.8378 _cell_length_b 28.9772 _cell_length_c 12.5461 _cell_angle_alpha 90.0 _cell_angle_beta 40.155 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.329011760 0.379257210 0.168945600 C2 C 0.216317570 0.502180570 0.288486300 C3 C 0.289397150 0.335333840 0.411408870 C4 C 0.236066890 0.311913800 0.561813670 C5 C 0.228835320 0.419701570 0.275794810 C6 C 0.170995300 0.306422390 0.631471940 C7 C 0.281389510 0.507672390 0.218823340 C8 C 0.159185340 0.324346450 0.550801000 C9 C 0.332854880 0.352658030 0.056907200 C10 C 0.320301610 0.468835130 0.177527120 C11 C 0.208582640 0.369094780 0.297862930 C12 C 0.212107050 0.347415860 0.402404120 C13 C 0.386548770 0.311203380 -0.184957640 C14 C 0.277296700 0.352916380 0.332618310 C15 C 0.392013420 0.334851680 -0.097831000 C16 C 0.294024180 0.425203200 0.206009640 C17 C 0.190087270 0.457845600 0.316925740 C18 C 0.261805430 0.323867290 0.041546450 C19 C 0.267666060 0.347158010 0.126688040 C20 C 0.321478440 0.305714590 -0.115305850 C21 C 0.373777540 0.262723150 -0.361342710 C22 C 0.445059640 0.268737330 -0.437645770 C23 C 0.271538800 0.592947580 0.228611050 C24 C 0.200251160 0.586931490 0.304939270 C25 C 0.125444730 0.263912970 0.871006600 C26 C 0.196726520 0.269931860 0.794704960 N1 N 0.245505640 0.293530670 0.646330770 N2 N 0.119452760 0.282893640 0.781270420 N3 N 0.444520820 0.292583490 -0.341283310 N4 N 0.318469970 0.281952490 -0.206359600 N5 N 0.305449660 0.552412410 0.192703840 N6 N 0.179399470 0.541774110 0.327636590 O1 O 0.497630640 0.253600300 -0.572400030 O2 O 0.366961270 0.242568670 -0.432515350 O3 O 0.295888440 0.630556570 0.202210940 O4 O 0.165205360 0.619528100 0.342149150 O5 O 0.078218800 0.243972620 1.000349240 O6 O 0.208885950 0.255010220 0.860486300 H1 H 0.379609850 0.383528250 0.114779310 H2 H 0.339580590 0.339394770 0.358538000 H3 H 0.108622930 0.319907430 0.605781330 H4 H 0.370615650 0.473466410 0.123664170 H5 H 0.157984220 0.364827410 0.352028610 H6 H 0.442632520 0.338909800 -0.152862970 H7 H 0.139657610 0.453974430 0.370904650 H8 H 0.211681310 0.319428230 0.094350160 H9 H 0.352358700 0.556923950 0.142475100 H10 H 0.132324510 0.538353490 0.378031930 H11 H 0.271836360 0.277712100 -0.157662120 H12 H 0.491867240 0.296275460 -0.393189860 H13 H 0.292219640 0.297230580 0.597559830 H14 H 0.072188590 0.278657490 0.833096280 #END data_TH5_01359 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.3071 _cell_length_b 12.1238 _cell_length_c 32.5429 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.340646910 0.606107740 0.389935230 C2 C 0.613281210 0.456412270 0.384954750 C3 C 0.320449760 0.778616620 0.436705170 C4 C 0.347710230 0.886966810 0.445704230 C5 C 0.502932720 0.597726210 0.366560760 C6 C 0.416177380 0.939059060 0.421769970 C7 C 0.544814390 0.404317600 0.408887680 C8 C 0.457457580 0.882854540 0.388812550 C9 C 0.313228160 0.615371700 0.344667530 C10 C 0.454871840 0.449475090 0.411604190 C11 C 0.467361080 0.702514500 0.345639710 C12 C 0.430144030 0.775932330 0.380145470 C13 C 0.216810810 0.593449040 0.284666530 C14 C 0.361551740 0.723746740 0.404122490 C15 C 0.231190040 0.578456360 0.326890170 C16 C 0.434342620 0.545539050 0.390537740 C17 C 0.591879790 0.553719800 0.363711480 C18 C 0.368197740 0.682682820 0.278995850 C19 C 0.381820380 0.667554470 0.320689470 C20 C 0.285279980 0.645533990 0.260731560 C21 C 0.189096460 0.625386200 0.197765540 C22 C 0.114092880 0.568325810 0.223985010 C23 C 0.655349670 0.256201570 0.428960720 C24 C 0.730355990 0.313275510 0.402745810 C25 C 0.405134300 1.109729020 0.463519140 C26 C 0.330136480 1.052660650 0.489740200 N1 N 0.308527780 0.945978560 0.478192240 N2 N 0.441159000 1.046888090 0.431829000 N3 N 0.135401580 0.557811230 0.265216600 N4 N 0.268038450 0.658703920 0.218850740 N5 N 0.569183300 0.307682360 0.429495350 N6 N 0.701810220 0.408591080 0.383131210 O1 O 0.041785990 0.535206930 0.209378000 O2 O 0.179268510 0.639822240 0.161316490 O3 O 0.671092260 0.172287040 0.447693480 O4 O 0.808591400 0.276918610 0.399642240 O5 O 0.430485970 1.202936230 0.470313970 O6 O 0.293011510 1.098318070 0.518383410 H1 H 0.287409850 0.565599580 0.408545600 H2 H 0.267382800 0.739044030 0.455423470 H3 H 0.510395700 0.923930500 0.370477140 H4 H 0.402380410 0.408499150 0.430216780 H5 H 0.520602840 0.743015880 0.327029900 H6 H 0.177743180 0.538035690 0.345142350 H7 H 0.645388580 0.593393160 0.345267850 H8 H 0.420757070 0.722899690 0.260191380 H9 H 0.520470230 0.269125440 0.446898250 H10 H 0.751983360 0.445278560 0.365970880 H11 H 0.316840790 0.696175430 0.201169210 H12 H 0.085321330 0.520045880 0.282102760 H13 H 0.259003650 0.909436840 0.495755540 H14 H 0.490511370 1.085586940 0.414822330 #END data_TH5_01360 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 27.0632 _cell_length_b 27.0632 _cell_length_c 18.3688 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.693901690 0.147853020 0.210145260 C2 C 0.568714310 0.068306200 0.294871710 C3 C 0.780533040 0.107216030 0.224347340 C4 C 0.811321410 0.066897240 0.209087070 C5 C 0.631528910 0.082581300 0.204642270 C6 C 0.793371190 0.027010730 0.168206680 C7 C 0.586662880 0.108193310 0.335750930 C8 C 0.744613540 0.027400670 0.142545810 C9 C 0.676878010 0.162930230 0.133969510 C10 C 0.627329250 0.135373870 0.310735790 C11 C 0.660680330 0.074034380 0.134487740 C12 C 0.714476660 0.067340440 0.157859190 C13 C 0.660785260 0.217576070 0.033447090 C14 C 0.732459650 0.107299480 0.198812220 C15 C 0.677877020 0.209966730 0.104576650 C16 C 0.649510780 0.122539780 0.245596120 C17 C 0.591411730 0.055556740 0.228932030 C18 C 0.641953030 0.130154530 0.022776040 C19 C 0.658893550 0.122972070 0.093015730 C20 C 0.642831830 0.177690640 -0.007431780 C21 C 0.625409170 0.232149750 -0.112962640 C22 C 0.645074720 0.275842830 -0.068180620 C23 C 0.522747650 0.095352420 0.430663430 C24 C 0.503088210 0.051654180 0.385884590 C25 C 0.873815600 -0.016508450 0.176903310 C26 C 0.893478090 0.027183960 0.221691200 N1 N 0.860058240 0.064946430 0.233521220 N2 N 0.825286280 -0.012319580 0.154331550 N3 N 0.660978510 0.264222160 0.001227320 N4 N 0.626198240 0.186958280 -0.077960140 N5 N 0.562949480 0.119565870 0.401018740 N6 N 0.528177940 0.042302030 0.321827260 O1 O 0.646424040 0.317317110 -0.092295990 O2 O 0.610383230 0.237221460 -0.174390430 O3 O 0.504188070 0.107471050 0.487696990 O4 O 0.468153810 0.027362840 0.405615890 O5 O 0.899190860 -0.051899290 0.162660290 O6 O 0.935233350 0.028192620 0.244768990 H1 H 0.707858000 0.178867880 0.241933370 H2 H 0.794791940 0.137907290 0.256038540 H3 H 0.731081340 -0.003662140 0.110948860 H4 H 0.640935060 0.166184000 0.342797710 H5 H 0.646720970 0.043019130 0.102703390 H6 H 0.691700930 0.241094210 0.135758830 H7 H 0.577226500 0.024615020 0.197700950 H8 H 0.627980400 0.099530590 -0.009330770 H9 H 0.575493660 0.148276530 0.431134240 H10 H 0.514802230 0.013402500 0.292904290 H11 H 0.613129130 0.158517760 -0.108147630 H12 H 0.673833250 0.293387810 0.030083330 H13 H 0.873541160 0.093478700 0.263120000 H14 H 0.812846780 -0.041391520 0.124881210 #END data_TH5_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 13.7219 _cell_length_b 20.0303 _cell_length_c 43.971 _cell_angle_alpha 90.0 _cell_angle_beta 147.4557 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.430358410 0.692271580 0.154276000 C2 C 0.075629400 0.720789840 -0.015665370 C3 C 0.715565590 0.768273970 0.232856990 C4 C 0.785607690 0.833142850 0.253297840 C5 C 0.193572510 0.752245380 0.064302660 C6 C 0.668016600 0.888076660 0.223041990 C7 C 0.193214080 0.665855050 0.014589000 C8 C 0.480261310 0.878199150 0.172312950 C9 C 0.299882530 0.690578670 0.146937210 C10 C 0.311598650 0.654194720 0.070069610 C11 C 0.212729110 0.793938200 0.098280280 C12 C 0.412279310 0.814008070 0.152441510 C13 C 0.162119120 0.647894440 0.156301020 C14 C 0.530082870 0.758974910 0.182752650 C15 C 0.290390060 0.641948260 0.166710120 C16 C 0.311373030 0.697212270 0.094612320 C17 C 0.076297900 0.764123420 0.009527260 C18 C 0.055073170 0.751867710 0.106162240 C19 C 0.182073630 0.745610460 0.116624840 C20 C 0.044519450 0.702825360 0.126041950 C21 C -0.102971400 0.661402970 0.134283350 C22 C 0.025849670 0.601227270 0.167429090 C23 C 0.077114770 0.630851560 -0.066429360 C24 C -0.051684750 0.691034800 -0.099570530 C25 C 0.925905010 0.967099370 0.294333780 C26 C 1.054721870 0.906921660 0.327475530 N1 N 0.971403240 0.845297200 0.303552870 N2 N 0.743614630 0.951711660 0.244942990 N3 N 0.146844500 0.600307030 0.175281070 N4 N -0.080968440 0.706715310 0.116662770 N5 N 0.187955560 0.624057830 -0.012134200 N6 N -0.039832780 0.730470330 -0.070742720 O1 O 0.020920240 0.557972650 0.185233290 O2 O -0.215200340 0.668287240 0.124482310 O3 O 0.080495710 0.592406060 -0.086676200 O4 O -0.155594100 0.702734370 -0.147425520 O5 O 0.981048810 1.023715490 0.310553340 O6 O 1.217188500 0.913401820 0.371303740 H1 H 0.521790500 0.649555660 0.177800750 H2 H 0.807769860 0.726090450 0.256603950 H3 H 0.390411470 0.921065310 0.149216340 H4 H 0.402083000 0.611525590 0.093122020 H5 H 0.121290740 0.836652430 0.074751810 H6 H 0.380791440 0.599228910 0.190177190 H7 H -0.015275910 0.806502730 -0.014262680 H8 H -0.036597390 0.794193120 0.082780840 H9 H 0.272080820 0.584177870 0.009183380 H10 H -0.125521280 0.769934320 -0.093118730 H11 H -0.166797870 0.746101180 0.094876300 H12 H 0.230845680 0.560353770 0.197190700 H13 H 1.058014770 0.806119660 0.325864900 H14 H 0.660395100 0.991873040 0.223561600 #END data_TH5_01362 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 33.0839 _cell_length_b 13.1569 _cell_length_c 13.5655 _cell_angle_alpha 90.0 _cell_angle_beta 124.6714 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.075165870 0.234504910 0.915062970 C2 C 0.147825170 0.248909870 0.734289650 C3 C 0.118238640 0.132052040 1.114372800 C4 C 0.159727120 0.119915710 1.231985070 C5 C 0.137951670 0.299732040 0.889767860 C6 C 0.199677080 0.186494390 1.278032210 C7 C 0.107874550 0.182334250 0.688239530 C8 C 0.198180970 0.265276810 1.206514240 C9 C 0.061370500 0.345252690 0.915787770 C10 C 0.082881620 0.174603880 0.743567760 C11 C 0.149101940 0.357723150 1.000281830 C12 C 0.157090600 0.276706720 1.090530940 C13 C 0.008868040 0.486233640 0.883652460 C14 C 0.117068010 0.210008940 1.044401390 C15 C 0.015364890 0.381851780 0.876832600 C16 C 0.097929580 0.233034340 0.843636470 C17 C 0.162825790 0.307829420 0.835716520 C18 C 0.095303890 0.515079820 0.968961230 C19 C 0.101392170 0.411952850 0.961914020 C20 C 0.048816800 0.552813580 0.929691420 C21 C -0.003429790 0.701245840 0.898735310 C22 C -0.047192320 0.628310800 0.848297580 C23 C 0.116175340 0.126848240 0.525803570 C24 C 0.159943130 0.199773310 0.576256880 C25 C 0.245524910 0.096725180 1.473532380 C26 C 0.201762800 0.023785860 1.423086050 N1 N 0.162801770 0.042619860 1.306288280 N2 N 0.240190700 0.171590220 1.395487730 N3 N -0.036711940 0.527083580 0.845629110 N4 N 0.040674550 0.656059340 0.934809330 N5 N 0.094221830 0.125185460 0.587192030 N6 N 0.171608680 0.254157740 0.676390680 O1 O -0.087783280 0.657909140 0.813592980 O2 O -0.007559930 0.791604040 0.906070510 O3 O 0.102154320 0.074881010 0.438613540 O4 O 0.182390070 0.208552780 0.531110080 O5 O 0.281904470 0.088712710 1.574352550 O6 O 0.201684560 -0.045001500 1.481873360 H1 H 0.044101610 0.182735640 0.879254960 H2 H 0.087508690 0.080100200 1.079591940 H3 H 0.229303260 0.316399030 1.243022930 H4 H 0.052002050 0.122830350 0.707206070 H5 H 0.180166410 0.409490740 1.036082350 H6 H -0.015801730 0.330960300 0.841045170 H7 H 0.193796390 0.359135960 0.870644890 H8 H 0.125986700 0.567268790 1.004450660 H9 H 0.065436200 0.076776340 0.552905820 H10 H 0.200524960 0.301896440 0.708619850 H11 H 0.069175130 0.705072630 0.967847760 H12 H -0.065909260 0.479938890 0.812161150 H13 H 0.134238290 -0.006065720 1.274273230 H14 H 0.269323360 0.219068240 1.429982890 #END data_TH5_01363 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 25.82 _cell_length_b 25.82 _cell_length_c 15.8489 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.360519970 0.357596260 0.501587540 C2 C 0.244388960 0.476963220 0.514934950 C3 C 0.362424410 0.289394510 0.622475370 C4 C 0.336109190 0.250489250 0.666763900 C5 C 0.271932780 0.389733260 0.486190600 C6 C 0.285321770 0.237228260 0.644167180 C7 C 0.295176090 0.490225050 0.537528730 C8 C 0.260795980 0.262859710 0.577260180 C9 C 0.356148720 0.338386210 0.410635510 C10 C 0.334508700 0.452884580 0.534356700 C11 C 0.266526590 0.333054610 0.459767290 C12 C 0.287049500 0.301212280 0.533887820 C13 C 0.385460710 0.315183750 0.271616760 C14 C 0.337929100 0.314496500 0.556524300 C15 C 0.396077200 0.333513590 0.353015990 C16 C 0.322811510 0.403018590 0.508827150 C17 C 0.232879160 0.426346860 0.489142730 C18 C 0.294449900 0.306983300 0.307795220 C19 C 0.305269170 0.325102970 0.387996390 C20 C 0.334673100 0.301926150 0.249017600 C21 C 0.362510800 0.277383690 0.104667880 C22 C 0.418146150 0.291908600 0.129423350 C23 C 0.269163520 0.580764130 0.568197420 C24 C 0.213526480 0.566234950 0.543453970 C25 C 0.281063470 0.170641160 0.756758800 C26 C 0.336697730 0.185171010 0.781516900 N1 N 0.358997520 0.223988270 0.733730210 N2 N 0.260615150 0.198300390 0.689958700 N3 N 0.424268090 0.309539370 0.211141460 N4 N 0.325884410 0.283859320 0.167362620 N5 N 0.304867180 0.541031190 0.562801740 N6 N 0.206486740 0.515342560 0.519027510 O1 O 0.453816540 0.288088240 0.080574140 O2 O 0.351832500 0.261453920 0.035199860 O3 O 0.280599240 0.623941400 0.590712730 O4 O 0.178608290 0.597305700 0.545364750 O5 O 0.257125330 0.137365280 0.793396740 O6 O 0.359108680 0.164004170 0.838787330 H1 H 0.400010610 0.367908960 0.519157330 H2 H 0.401731660 0.299364210 0.640473340 H3 H 0.221472600 0.252300150 0.560277120 H4 H 0.373696200 0.463552110 0.551981980 H5 H 0.227034800 0.322745910 0.442198160 H6 H 0.435527590 0.343669690 0.369870340 H7 H 0.193437440 0.416483290 0.471781310 H8 H 0.255269640 0.296614490 0.289660870 H9 H 0.341360330 0.551185730 0.579303890 H10 H 0.169628800 0.506341890 0.502904190 H11 H 0.289403980 0.274129400 0.150122780 H12 H 0.461137470 0.318963150 0.226537880 H13 H 0.395658100 0.233145720 0.750787170 H14 H 0.223927550 0.188300820 0.674374550 #END data_TH5_01364 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 37.6314 _cell_length_b 15.9093 _cell_length_c 15.0432 _cell_angle_alpha 90.0 _cell_angle_beta 46.4702 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.172899520 1.050714050 0.584223570 C2 C 0.294329980 1.035427350 0.557055980 C3 C 0.172088470 0.946633980 0.452140520 C4 C 0.171639330 0.862928720 0.423944660 C5 C 0.217605160 0.985976030 0.630339900 C6 C 0.171491550 0.797274530 0.486348040 C7 C 0.294477330 1.101082940 0.494656390 C8 C 0.171794270 0.815256870 0.577009570 C9 C 0.128369340 1.052969590 0.722565810 C10 C 0.255864640 1.109039990 0.500343450 C11 C 0.172626520 0.929207190 0.699714430 C12 C 0.172239080 0.898048420 0.604259470 C13 C 0.052408900 1.104382210 0.913711980 C14 C 0.172386120 0.963821280 0.541745020 C15 C 0.090784660 1.111287660 0.786122580 C16 C 0.217753260 1.051749020 0.567825180 C17 C 0.255569360 0.977658260 0.625212890 C18 C 0.090490990 0.979918190 0.910996460 C19 C 0.128221950 0.987198570 0.785083360 C20 C 0.052262510 1.038732000 0.976117010 C21 C -0.026044370 1.088647890 1.176062050 C22 C -0.025883080 1.160566640 1.107700490 C23 C 0.373565670 1.155140550 0.416218240 C24 C 0.373406550 1.083211890 0.484566210 C25 C 0.170729830 0.690203860 0.367816400 C26 C 0.170895690 0.762125630 0.299449100 N1 N 0.171332310 0.842139510 0.334438830 N2 N 0.171046910 0.714958180 0.455320560 N3 N 0.013641750 1.161459820 0.982167720 N4 N 0.013359220 1.034287220 1.103056060 N5 N 0.333773830 1.157099270 0.427978150 N6 N 0.333486310 1.029920220 0.548863140 O1 O -0.058146650 1.212431890 1.160557100 O2 O -0.058446570 1.080588490 1.285867880 O3 O 0.406282540 1.206136570 0.356601260 O4 O 0.405993680 1.074275920 0.481879580 O5 O 0.170363200 0.617326290 0.346098560 O6 O 0.170672330 0.749168730 0.220763070 H1 H 0.173015090 1.101766240 0.535700960 H2 H 0.172197840 0.996993150 0.403294030 H3 H 0.171677450 0.763968970 0.624771520 H4 H 0.256333050 1.160090700 0.451698260 H5 H 0.172514180 0.878157590 0.748234560 H6 H 0.090548310 1.162345160 0.738693910 H7 H 0.255807820 0.927063260 0.673184300 H8 H 0.090028470 0.929335320 0.960184500 H9 H 0.334386780 1.204840630 0.382437200 H10 H 0.333887900 0.982832880 0.593436850 H11 H 0.012748680 0.987217820 1.149387010 H12 H 0.013245960 1.209212850 0.938370470 H13 H 0.171441640 0.888881950 0.288581130 H14 H 0.170937010 0.666878110 0.499598790 #END data_TH5_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 42.2155 _cell_length_b 8.0539 _cell_length_c 20.7273 _cell_angle_alpha 90.0 _cell_angle_beta 95.5235 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.395393720 1.028063600 0.851410710 C2 C 0.418669140 0.554125430 0.772289370 C3 C 0.335638650 1.089657080 0.862514310 C4 C 0.307729350 1.043985230 0.889509120 C5 C 0.403918830 0.728078120 0.858868570 C6 C 0.307657740 0.905101090 0.930259560 C7 C 0.418741950 0.693008110 0.731539540 C8 C 0.335495000 0.811740930 0.944056120 C9 C 0.419091790 1.043310680 0.911695770 C10 C 0.411339930 0.850300460 0.754779430 C11 C 0.395261410 0.771027000 0.926827690 C12 C 0.362935490 0.857683870 0.917206800 C13 C 0.459633360 1.169925170 0.985164010 C14 C 0.363007400 0.996821050 0.876383760 C15 C 0.439225950 1.175532510 0.927741420 C16 C 0.403990990 0.867211500 0.818044740 C17 C 0.411194930 0.572383750 0.836323890 C18 C 0.439085560 0.897615830 1.009281000 C19 C 0.419021040 0.904172990 0.952519030 C20 C 0.459563550 1.031037320 1.025912350 C21 C 0.501346300 1.155054860 1.103551440 C22 C 0.501423590 1.307197960 1.058912200 C23 C 0.433956710 0.520205930 0.640392070 C24 C 0.433874090 0.368060750 0.685030680 C25 C 0.250672420 0.947187840 0.945680270 C26 C 0.250750260 1.099322340 0.901035540 N1 N 0.279500250 1.133228700 0.877100750 N2 N 0.279361170 0.864189980 0.956038920 N3 N 0.480393490 1.299802060 1.003613230 N4 N 0.480259050 1.030752260 1.082547600 N5 N 0.426317240 0.669081940 0.668198680 N6 N 0.426178980 0.400050110 0.747138070 O1 O 0.518711240 1.424517190 1.071572180 O2 O 0.518565390 1.145635350 1.153406120 O3 O 0.440275930 0.509497830 0.584966960 O4 O 0.440120590 0.230593650 0.666793000 O5 O 0.227109010 0.903900910 0.969827460 O6 O 0.227250840 1.182774380 0.887982160 H1 H 0.395450050 1.136054040 0.819723470 H2 H 0.335439930 1.197388840 0.831031080 H3 H 0.335184670 0.704445870 0.975660510 H4 H 0.411463170 0.957008430 0.722835040 H5 H 0.395205980 0.663028980 0.958511210 H6 H 0.439466650 1.283630520 0.896535750 H7 H 0.411207960 0.464071570 0.867470880 H8 H 0.439218440 0.790683450 1.041162170 H9 H 0.426468850 0.768223570 0.638200020 H10 H 0.426222920 0.298606240 0.775992250 H11 H 0.480476300 0.931300340 1.112461780 H12 H 0.480714310 1.400932150 0.974671710 H13 H 0.279184280 1.233819740 0.847752440 H14 H 0.278942320 0.764207810 0.985551060 #END data_TH5_01366 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 70.7241 _cell_length_b 21.922 _cell_length_c 11.6332 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.284352630 0.249856550 0.446460340 C2 C 0.344525250 0.271051070 0.485701200 C3 C 0.262648290 0.324289190 0.560354290 C4 C 0.257203850 0.384697990 0.581665710 C5 C 0.314427320 0.300861590 0.407487880 C6 C 0.265935040 0.432670970 0.522248390 C7 C 0.335794430 0.223077070 0.545115120 C8 C 0.280120160 0.420285470 0.441460380 C9 C 0.281833980 0.245383140 0.316227090 C10 C 0.316243810 0.214074600 0.535446400 C11 C 0.300511830 0.338640650 0.336495910 C12 C 0.285408110 0.360531790 0.420956720 C13 C 0.271211520 0.202990350 0.136772930 C14 C 0.276660860 0.312472010 0.480479770 C15 C 0.272201370 0.200378020 0.256973370 C16 C 0.305680600 0.252801830 0.467011290 C17 C 0.333715100 0.310074140 0.416551770 C18 C 0.289674320 0.296368850 0.138075550 C19 C 0.290581530 0.293441580 0.256701290 C20 C 0.279943750 0.250960570 0.077354460 C21 C 0.269401330 0.209512670 -0.110399970 C22 C 0.259836140 0.156962160 -0.045309830 C23 C 0.366410970 0.190095190 0.628496760 C24 C 0.375975140 0.242652980 0.563418670 C25 C 0.246291770 0.509366300 0.623793320 C26 C 0.236728160 0.456813950 0.688889340 N1 N 0.243162430 0.399124350 0.661276360 N2 N 0.260076060 0.492054760 0.546178940 N3 N 0.261684900 0.158816760 0.072894020 N4 N 0.278601170 0.251741140 -0.042208580 N5 N 0.347095740 0.185379250 0.612915960 N6 N 0.364008790 0.278307870 0.497815440 O1 O 0.251327150 0.117010540 -0.094553940 O2 O 0.268858320 0.213347120 -0.213869100 O3 O 0.375241260 0.155523830 0.688852830 O4 O 0.392773170 0.251873620 0.569567490 O5 O 0.241996390 0.561982240 0.639800350 O6 O 0.224466330 0.465646940 0.759138930 H1 H 0.277563940 0.212553190 0.492661290 H2 H 0.255799410 0.287485160 0.606812840 H3 H 0.286789590 0.457754300 0.395933330 H4 H 0.309623780 0.176801450 0.581802740 H5 H 0.307301890 0.375942390 0.290297740 H6 H 0.265392730 0.163048390 0.302143920 H7 H 0.340612650 0.347072590 0.370914770 H8 H 0.296385360 0.333307290 0.091253360 H9 H 0.340990230 0.150536820 0.656333910 H10 H 0.370512570 0.312756040 0.455430100 H11 H 0.284835740 0.286102360 -0.086305670 H12 H 0.255309840 0.123892120 0.114612550 H13 H 0.236730360 0.364960680 0.704867260 H14 H 0.266252430 0.527176680 0.503946670 #END data_TH5_01367 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.1429 _cell_length_b 22.503 _cell_length_c 12.1299 _cell_angle_alpha 90.0 _cell_angle_beta 101.6991 _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 0.514172310 0.146342030 0.418312230 C2 C 0.362590000 0.318509420 0.430869220 C3 C 0.659871230 0.134460220 0.289279580 C4 C 0.762252630 0.152573100 0.263768510 C5 C 0.516077620 0.249650050 0.481213560 C6 C 0.826552170 0.196726730 0.328523480 C7 C 0.298288790 0.274356020 0.366117860 C8 C 0.788535950 0.222814830 0.418854750 C9 C 0.549759420 0.129389090 0.542475520 C10 C 0.343468600 0.217514420 0.359060060 C11 C 0.633171310 0.228058380 0.538155370 C12 C 0.687389930 0.204676630 0.443448010 C13 C 0.563965950 0.068456000 0.707697430 C14 C 0.622975300 0.160442330 0.378577370 C15 C 0.524651020 0.077101100 0.592004050 C16 C 0.451661400 0.205417130 0.416343020 C17 C 0.472140140 0.305869170 0.488635430 C18 C 0.653305290 0.165455540 0.721583970 C19 C 0.614171830 0.173623320 0.607349060 C20 C 0.628258580 0.112610850 0.772454370 C21 C 0.645922240 0.051866990 0.945787010 C22 C 0.575488990 0.003498160 0.874849290 C23 C 0.137057350 0.343264980 0.311213340 C24 C 0.207501450 0.391635620 0.382138510 C25 C 0.973109010 0.190694360 0.213190240 C26 C 0.902666790 0.142329110 0.142248110 N1 N 0.803295970 0.127845120 0.174690900 N2 N 0.927852280 0.213377320 0.300128280 N3 N 0.541073820 0.016592900 0.761795930 N4 N 0.665614730 0.102128580 0.887240540 N5 N 0.189715410 0.288893760 0.310067200 N6 N 0.314271530 0.374423240 0.435507080 O1 O 0.552172450 -0.042601630 0.915597830 O2 O 0.681300810 0.046059260 1.045629930 O3 O 0.042400800 0.352436970 0.260285310 O4 O 0.171539210 0.441108460 0.390289050 O5 O 1.061685690 0.207492770 0.193823800 O6 O 0.932549810 0.118836920 0.063769960 H1 H 0.464172250 0.112010090 0.367961260 H2 H 0.610739160 0.100242910 0.238625960 H3 H 0.838950950 0.256958800 0.468451190 H4 H 0.292986690 0.183652750 0.308700340 H5 H 0.683164210 0.262393270 0.588504810 H6 H 0.474946510 0.042639680 0.542635380 H7 H 0.521207570 0.340365710 0.538532700 H8 H 0.703138520 0.199356060 0.772473430 H9 H 0.142264130 0.257464070 0.262979330 H10 H 0.359692750 0.406764050 0.481931060 H11 H 0.712141080 0.133608850 0.935097690 H12 H 0.494732550 -0.015695000 0.716128960 H13 H 0.757777810 0.095914460 0.127157290 H14 H 0.975206860 0.245211020 0.346125060 #END data_TH5_01368 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 25.7917 _cell_length_b 15.6385 _cell_length_c 13.7194 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.410082380 0.774081610 0.861455160 C2 C 0.316767570 0.560124840 0.952113720 C3 C 0.391383050 0.921437110 0.942337760 C4 C 0.388896410 0.969783070 1.028202790 C5 C 0.386114330 0.660850440 0.975828680 C6 C 0.400553230 0.931737010 1.118087640 C7 C 0.305111660 0.598168010 0.862228030 C8 C 0.414707270 0.845304830 1.122201730 C9 C 0.465269980 0.738663950 0.865982590 C10 C 0.334238040 0.668018460 0.829154420 C11 C 0.431655450 0.703668140 1.027806320 C12 C 0.417062490 0.798055990 1.037105230 C13 C 0.551103710 0.705694960 0.808612570 C14 C 0.405385610 0.836171280 0.947057700 C15 C 0.501994080 0.741346140 0.792594040 C16 C 0.374436650 0.698963870 0.885781630 C17 C 0.357563220 0.591889230 1.009022940 C18 C 0.525318540 0.665206480 0.972451110 C19 C 0.476947580 0.700546100 0.956028630 C20 C 0.562759680 0.667643590 0.898494300 C21 C 0.651781280 0.631888460 0.843570090 C22 C 0.639012030 0.673569360 0.745107280 C23 C 0.233091860 0.496109920 0.833566090 C24 C 0.245857510 0.454439440 0.932037870 C25 C 0.384086820 1.067674060 1.205940090 C26 C 0.371313200 1.109350190 1.107475400 N1 N 0.374993090 1.055936510 1.027532030 N2 N 0.397572940 0.982236310 1.201651480 N3 N 0.589520270 0.706686720 0.737123650 N4 N 0.612098910 0.632972560 0.911236990 N5 N 0.264200120 0.564478220 0.808027810 N6 N 0.286782010 0.490778720 0.982144160 O1 O 0.670221610 0.676914080 0.679640090 O2 O 0.693631800 0.600522230 0.860138960 O3 O 0.198270160 0.470570730 0.782477480 O4 O 0.221667330 0.394190420 0.962994390 O5 O 0.382364670 1.107186900 1.281464570 O6 O 0.358943710 1.183582700 1.100966340 H1 H 0.401017950 0.803663050 0.791562300 H2 H 0.382285120 0.951504600 0.873130190 H3 H 0.423653820 0.816468550 1.192155830 H4 H 0.324894450 0.697005800 0.759465400 H5 H 0.440717060 0.674081780 1.097697770 H6 H 0.493366160 0.770650460 0.722751140 H7 H 0.366268150 0.561972620 1.078493720 H8 H 0.534736260 0.635597760 1.041764580 H9 H 0.255325700 0.591281410 0.742959650 H10 H 0.294739730 0.462641970 1.046899090 H11 H 0.621085910 0.605279750 0.975764450 H12 H 0.581670590 0.733940860 0.671833710 H13 H 0.366458300 1.084293250 0.963162440 H14 H 0.405879400 0.955648180 1.267098420 #END data_TH5_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,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 26.2523 _cell_length_b 11.4431 _cell_length_c 21.395 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.341698080 0.223530760 0.591090950 C2 C 0.395177720 0.015409980 0.745346230 C3 C 0.370827820 0.440774610 0.586519230 C4 C 0.411354880 0.520210500 0.583133180 C5 C 0.406717200 0.109923250 0.645925430 C6 C 0.461657390 0.479345200 0.580772390 C7 C 0.344875070 0.056270840 0.747706500 C8 C 0.471485490 0.359001780 0.581797140 C9 C 0.351955510 0.145548540 0.534463580 C10 C 0.325492450 0.124401740 0.698758560 C11 C 0.434793720 0.147899550 0.586722460 C12 C 0.431261910 0.281207660 0.585146700 C13 C 0.333045400 0.041901880 0.439441550 C14 C 0.380868410 0.322146800 0.587510470 C15 C 0.317426800 0.114601850 0.488535380 C16 C 0.356324010 0.150860510 0.648290530 C17 C 0.426152340 0.042633120 0.694034920 C18 C 0.418081460 0.032818070 0.483814220 C19 C 0.402348500 0.104605390 0.532099440 C20 C 0.383346630 0.001029630 0.437082670 C21 C 0.366210600 -0.107707100 0.339023290 C22 C 0.311107270 -0.062936680 0.341608560 C23 C 0.330622480 -0.039261570 0.850292010 C24 C 0.385729310 -0.084014700 0.847709160 C25 C 0.495437030 0.681593540 0.576168960 C26 C 0.440332650 0.726359970 0.578760160 N1 N 0.403348430 0.640641080 0.582009460 N2 N 0.500791290 0.561480300 0.577437420 N3 N 0.299784290 0.008081920 0.391966620 N4 N 0.397224900 -0.071097390 0.387398530 N5 N 0.315428560 0.027076520 0.799642760 N6 N 0.412869960 -0.052085070 0.795068100 O1 O 0.280086100 -0.088386060 0.302242430 O2 O 0.381098760 -0.170437740 0.297497620 O3 O 0.302771350 -0.060883100 0.893676540 O4 O 0.403791210 -0.142908900 0.888945230 O5 O 0.531349180 0.747262520 0.573253170 O6 O 0.430335540 0.829325840 0.578009690 H1 H 0.302583890 0.255303810 0.592927520 H2 H 0.332028410 0.473320360 0.588324560 H3 H 0.510565260 0.328280620 0.579950780 H4 H 0.286500110 0.155600420 0.701044750 H5 H 0.473907260 0.116121510 0.584890110 H6 H 0.278400820 0.145764500 0.489923990 H7 H 0.465038610 0.010561940 0.692664710 H8 H 0.456932730 0.000700100 0.481551410 H9 H 0.279026390 0.055953560 0.802003670 H10 H 0.449119860 -0.082214120 0.794021840 H11 H 0.433424140 -0.101294890 0.385063510 H12 H 0.263333430 0.036903300 0.393042860 H13 H 0.367225600 0.671464710 0.583694880 H14 H 0.537318390 0.533284920 0.575705860 #END data_TH5_01370 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 22.8902 _cell_length_b 22.8902 _cell_length_c 23.5496 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.251776260 0.096752880 0.001527100 C2 C 0.063697270 0.097446850 0.001629020 C3 C 0.303856950 -0.003479970 -0.011139900 C4 C 0.312891210 -0.052889950 -0.045150760 C5 C 0.156709330 0.092535710 -0.045665790 C6 C 0.284419960 -0.057851450 -0.097631630 C7 C 0.092167710 0.102410430 0.054109430 C8 C 0.246883430 -0.013409140 -0.116155630 C9 C 0.267108110 0.146257060 -0.039410690 C10 C 0.153331210 0.102419130 0.056554690 C11 C 0.199083320 0.087570780 -0.095599830 C12 C 0.238212830 0.035206660 -0.082321200 C13 C 0.313909670 0.234427930 -0.071334260 C14 C 0.266736470 0.040177670 -0.029745990 C15 C 0.304548610 0.192448880 -0.028994060 C16 C 0.185231380 0.097506830 0.006909550 C17 C 0.096359110 0.092487850 -0.048463520 C18 C 0.247572540 0.182525190 -0.134007390 C19 C 0.238583830 0.141288070 -0.091985880 C20 C 0.285435630 0.229469110 -0.123813590 C21 C 0.332349530 0.320116430 -0.159177660 C22 C 0.363539970 0.325549730 -0.101688070 C23 C -0.002375310 0.107718210 0.105315280 C24 C -0.033564080 0.102275280 0.047824760 C25 C 0.330649160 -0.154023970 -0.115958810 C26 C 0.361834660 -0.148590880 -0.058465930 N1 N 0.349837400 -0.098148140 -0.028408770 N2 N 0.294684150 -0.107760070 -0.130070810 N3 N 0.351193010 0.281832260 -0.063040940 N4 N 0.296032680 0.272227390 -0.164700560 N5 N 0.057940230 0.107244420 0.102856250 N6 N 0.002789180 0.097634500 0.001194390 O1 O 0.396463440 0.365342500 -0.091308190 O2 O 0.339295960 0.355376760 -0.196696190 O3 O -0.028982270 0.112086650 0.149372230 O4 O -0.086155030 0.102101800 0.043985330 O5 O 0.337295130 -0.195908040 -0.146434520 O6 O 0.394457780 -0.185951220 -0.041039510 H1 H 0.273913460 0.100611720 0.042335270 H2 H 0.326110720 -0.000066700 0.029414300 H3 H 0.225055550 -0.017679260 -0.156851590 H4 H 0.174941880 0.106282090 0.097398330 H5 H 0.176941940 0.083712620 -0.136405920 H6 H 0.326806230 0.196693500 0.011484010 H7 H 0.073890940 0.088670750 -0.088871800 H8 H 0.225745290 0.179092800 -0.174778570 H9 H 0.077884170 0.110863960 0.141066640 H10 H -0.018385430 0.094080680 -0.036391100 H11 H 0.275783260 0.269229460 -0.202810000 H12 H 0.372061990 0.285999960 -0.025353560 H13 H 0.370696530 -0.095186270 0.009391400 H14 H 0.274429020 -0.111961460 -0.168069840 #END data_TH5_01371 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.5085 _cell_length_b 27.0971 _cell_length_c 10.982 _cell_angle_alpha 90.0 _cell_angle_beta 123.1171 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.240931290 0.829292310 0.942365080 C2 C 0.066699750 0.904507180 0.591427220 C3 C 0.354285720 0.835449440 0.953965320 C4 C 0.405244990 0.865793660 0.965328040 C5 C 0.173407560 0.903228040 0.822823910 C6 C 0.401691980 0.917088150 0.976487880 C7 C 0.070250940 0.853212990 0.580268610 C8 C 0.347175050 0.938092080 0.976292130 C9 C 0.240647350 0.844866850 1.075813610 C10 C 0.125836690 0.826869750 0.691354140 C11 C 0.234354730 0.924223930 0.963017260 C12 C 0.297097280 0.907872830 0.965030340 C13 C 0.242720030 0.834324340 1.295690420 C14 C 0.300657450 0.856485550 0.953853310 C15 C 0.243453100 0.813990180 1.179240580 C16 C 0.176966140 0.851841280 0.811643850 C17 C 0.118729560 0.929514030 0.713684730 C18 C 0.236335870 0.916631080 1.201565020 C19 C 0.237085380 0.896254050 1.086991500 C20 C 0.239162240 0.885618340 1.306845760 C21 C 0.241140190 0.877152470 1.534017580 C22 C 0.245035130 0.820961990 1.521794510 C23 C -0.039583200 0.852129370 0.341240940 C24 C -0.043470430 0.908321560 0.353458540 C25 C 0.509321670 0.929084450 0.988793810 C26 C 0.513210930 0.872893560 0.976556900 N1 N 0.460379610 0.846494360 0.965944230 N2 N 0.453496680 0.945858750 0.987559720 N3 N 0.245448570 0.804875600 1.402873220 N4 N 0.238553940 0.904239780 1.424479480 N5 N 0.017356670 0.829856080 0.456737840 N6 N 0.010474500 0.929219090 0.478359280 O1 O 0.247541450 0.793049000 1.610284230 O2 O 0.240413800 0.896052520 1.632703780 O3 O -0.083389900 0.829284510 0.237682470 O4 O -0.090511310 0.932292710 0.260071130 O5 O 0.552203280 0.956435450 0.998711060 O6 O 0.559329200 0.853430210 0.976264110 H1 H 0.243692140 0.789407100 0.933685440 H2 H 0.357518670 0.795784610 0.945383930 H3 H 0.344905860 0.977842180 0.984980820 H4 H 0.128095210 0.787168570 0.681647690 H5 H 0.231588860 0.964109140 0.971687080 H6 H 0.246216760 0.774234200 1.171617290 H7 H 0.115487190 0.969227390 0.721259330 H8 H 0.233590220 0.956289550 1.211211130 H9 H 0.019213520 0.792823150 0.447151880 H10 H 0.007205670 0.966269460 0.484885490 H11 H 0.236001860 0.941210870 1.433996620 H12 H 0.248026350 0.767764120 1.396268750 H13 H 0.463633240 0.809515030 0.957939010 H14 H 0.451623750 0.982961670 0.995689420 #END data_TH5_01372 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 33.5767 _cell_length_b 17.3263 _cell_length_c 13.5527 _cell_angle_alpha 90.0 _cell_angle_beta 131.7157 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.317370270 1.249523960 0.366397140 C2 C 0.410162240 1.187365640 0.264133210 C3 C 0.308335350 1.147297000 0.491224780 C4 C 0.333960850 1.100603530 0.603331570 C5 C 0.401772110 1.228234050 0.419212210 C6 C 0.389674500 1.102460160 0.703967530 C7 C 0.354449190 1.185511450 0.163496340 C8 C 0.419820900 1.151010280 0.692600030 C9 C 0.338702970 1.329519150 0.428143790 C10 C 0.322306340 1.205187570 0.191274060 C11 C 0.420480590 1.252960010 0.552644630 C12 C 0.394207900 1.196902750 0.581618950 C13 C 0.334798430 1.464838240 0.460725370 C14 C 0.338393450 1.195043910 0.480802340 C15 C 0.308907140 1.395675970 0.393974570 C16 C 0.345958340 1.226374760 0.318394370 C17 C 0.433793270 1.208899540 0.392656850 C18 C 0.420391710 1.399394350 0.595339480 C19 C 0.394517590 1.331380290 0.528958650 C20 C 0.390512080 1.466696750 0.561354680 C21 C 0.389094450 1.606263380 0.599658670 C22 C 0.328062670 1.604228070 0.489420320 C23 C 0.360490130 1.143314720 -0.001073520 C24 C 0.421522440 1.145339010 0.109174370 C25 C 0.387714000 1.005182620 0.834959350 C26 C 0.326682120 1.003144280 0.724711440 N1 N 0.305563690 1.051442260 0.618768610 N2 N 0.413488530 1.055037440 0.813713250 N3 N 0.306670470 1.533150170 0.430184510 N4 N 0.414596430 1.536750890 0.625115230 N5 N 0.332659410 1.163748050 0.037100430 N6 N 0.440582890 1.167346390 0.232044490 O1 O 0.300956600 1.660974700 0.457329850 O2 O 0.412833500 1.664702160 0.659424220 O3 O 0.338658790 1.125093750 -0.112971790 O4 O 0.450538720 1.128795440 0.089130630 O5 O 0.411231620 0.965811690 0.932972890 O6 O 0.299352180 0.962069250 0.730867030 H1 H 0.274049040 1.248080840 0.288143050 H2 H 0.265186350 1.145426940 0.413887450 H3 H 0.462928560 1.152011160 0.771065790 H4 H 0.279217030 1.203561360 0.112656670 H5 H 0.463802200 1.254401900 0.630891580 H6 H 0.265760410 1.394860230 0.316225910 H7 H 0.476960420 1.210149900 0.469845550 H8 H 0.463502100 1.401456080 0.673385810 H9 H 0.292482860 1.162142090 -0.036599950 H10 H 0.480871100 1.168412820 0.303694360 H11 H 0.454802730 1.538989220 0.698002910 H12 H 0.266411880 1.532706200 0.357725230 H13 H 0.265302060 1.049466790 0.546898600 H14 H 0.453691470 1.055749400 0.887195890 #END data_TH5_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 19.3107 _cell_length_b 11.0131 _cell_length_c 30.6179 _cell_angle_alpha 90.0 _cell_angle_beta 53.5248 _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 0.149280120 0.971908230 0.679164210 C2 C 0.203199210 1.341702870 0.622458610 C3 C 0.033935800 0.855532870 0.677110900 C4 C 0.007861920 0.811627950 0.646018840 C5 C 0.215774540 1.125845570 0.607587420 C6 C 0.059636890 0.830961370 0.589750630 C7 C 0.151427230 1.322370810 0.678726310 C8 C 0.137538320 0.894222990 0.564515980 C9 C 0.238947200 0.915982330 0.650007170 C10 C 0.131828270 1.203843010 0.699417940 C11 C 0.245101150 1.007690570 0.575027730 C12 C 0.162783580 0.937249460 0.595508350 C13 C 0.354639860 0.806463150 0.640949040 C14 C 0.110915840 0.917878930 0.651878110 C15 C 0.270411740 0.852017180 0.673653730 C16 C 0.163907260 1.106478280 0.663956840 C17 C 0.235430350 1.242528480 0.586821090 C18 C 0.374018880 0.890714260 0.561060550 C19 C 0.290817390 0.935354230 0.593637340 C20 C 0.406417210 0.825803260 0.584681530 C21 C 0.528088550 0.713808040 0.572710580 C22 C 0.471369720 0.692625570 0.634349480 C23 C 0.136057520 1.543968490 0.696688570 C24 C 0.192765950 1.565146520 0.635048750 C25 C -0.044178470 0.722376800 0.581080070 C26 C -0.100899230 0.701206320 0.642720420 N1 N -0.069114630 0.748249160 0.669415540 N2 N 0.031179290 0.785702100 0.560416590 N3 N 0.389503770 0.741398640 0.662709460 N4 N 0.489805320 0.778867540 0.553711010 N5 N 0.120762680 1.423683480 0.712668620 N6 N 0.221058080 1.461132310 0.603670630 O1 O 0.496965200 0.637179930 0.656191390 O2 O 0.600931210 0.675991370 0.543199650 O3 O 0.107117770 1.627027750 0.728673180 O4 O 0.211062770 1.665849340 0.615679620 O5 O -0.064449340 0.686008700 0.552933560 O6 O -0.168430570 0.647211130 0.665929600 H1 H 0.109022230 0.956877920 0.722916960 H2 H -0.006616680 0.840074260 0.720641450 H3 H 0.177141670 0.908701590 0.520931840 H4 H 0.091690720 1.189872480 0.743043830 H5 H 0.285359030 1.022730520 0.531275630 H6 H 0.230862760 0.836541560 0.717169540 H7 H 0.275453220 1.258488640 0.543331740 H8 H 0.414632940 0.905183170 0.517461920 H9 H 0.083296590 1.411151420 0.753399590 H10 H 0.258359420 1.476519840 0.563135700 H11 H 0.527960770 0.792102390 0.513018270 H12 H 0.352882260 0.726714460 0.703282920 H13 H -0.107192670 0.733599630 0.710011210 H14 H 0.067881920 0.798961940 0.519745310 #END data_TH5_01374 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.0531 _cell_length_b 12.1179 _cell_length_c 22.7274 _cell_angle_alpha 90.0 _cell_angle_beta 36.7946 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.661424340 0.498841000 0.349680180 C2 C 0.606898910 0.327889630 0.222500130 C3 C 0.807639960 0.411834220 0.326172000 C4 C 0.922281720 0.376586960 0.260805290 C5 C 0.719357150 0.444697910 0.211302900 C6 C 1.009014830 0.386575090 0.159227560 C7 C 0.520164050 0.317904150 0.324077440 C8 C 0.981196090 0.431817630 0.122910430 C9 C 0.681311330 0.618163350 0.316928460 C10 C 0.533416640 0.371797460 0.369321290 C11 C 0.821941800 0.517325660 0.161688590 C12 C 0.867828470 0.466393320 0.187941240 C13 C 0.652452470 0.814771310 0.334545050 C14 C 0.780939150 0.456389180 0.289702610 C15 C 0.623634530 0.710639060 0.376456470 C16 C 0.632467030 0.434692380 0.313063440 C17 C 0.706979700 0.391781170 0.166056080 C18 C 0.797179820 0.730626090 0.173199010 C19 C 0.768198230 0.628169830 0.215167450 C20 C 0.739179230 0.824759520 0.232968840 C21 C 0.713501240 1.027884270 0.246371890 C22 C 0.618492810 1.016942130 0.357644770 C23 C 0.400171910 0.197052450 0.340376850 C24 C 0.495192920 0.207982970 0.229099930 C25 C 1.158758590 0.304753320 0.124686460 C26 C 1.063743400 0.293803640 0.235960910 N1 N 0.953861940 0.331090820 0.293673830 N2 N 1.121875590 0.350437060 0.096904060 N3 N 0.597020150 0.910604900 0.391194690 N4 N 0.765019940 0.929952870 0.194426590 N5 N 0.422066760 0.253508340 0.377350790 N6 N 0.590078530 0.272859350 0.180583580 O1 O 0.566601070 1.096061760 0.411532520 O2 O 0.740776200 1.116121390 0.207555320 O3 O 0.312746070 0.142806050 0.391460810 O4 O 0.486938760 0.162832290 0.187474160 O5 O 1.258453150 0.275303550 0.066071770 O6 O 1.084274460 0.255220850 0.270052940 H1 H 0.593980880 0.491074280 0.428664490 H2 H 0.741150470 0.403738290 0.404671340 H3 H 1.048987020 0.439179660 0.044145790 H4 H 0.465758190 0.363526320 0.448004260 H5 H 0.889379810 0.525087880 0.082704900 H6 H 0.556365180 0.703812160 0.455169210 H7 H 0.773601860 0.398976780 0.087475560 H8 H 0.864181470 0.739262660 0.094649480 H9 H 0.358686260 0.245528730 0.450777640 H10 H 0.651971750 0.279295230 0.107303850 H11 H 0.827460480 0.938469670 0.121191690 H12 H 0.534193840 0.904694110 0.464664620 H13 H 0.892161540 0.323333530 0.366834950 H14 H 1.185444690 0.357116530 0.023360440 #END data_TH5_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 42.7805 _cell_length_b 7.5248 _cell_length_c 42.1764 _cell_angle_alpha 90.0 _cell_angle_beta 28.8042 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.040072100 0.208383440 0.074309860 C2 C 0.097577660 0.181267350 -0.074814350 C3 C 0.129509480 0.281995760 0.036351710 C4 C 0.176480030 0.402396970 0.005345680 C5 C 0.070135090 0.343022660 -0.003094150 C6 C 0.186282220 0.563125780 -0.019473950 C7 C 0.087773470 0.020539280 -0.049993690 C8 C 0.149125600 0.603618820 -0.013315310 C9 C -0.020669820 0.324803050 0.127337370 C10 C 0.069025930 0.021576800 -0.001396170 C11 C 0.058213150 0.505845910 0.028375360 C12 C 0.102872660 0.484030780 0.017353550 C13 C -0.131541350 0.407267120 0.235899340 C14 C 0.093051850 0.323013060 0.042219210 C15 C -0.080536610 0.285313350 0.193569390 C16 C 0.060314670 0.182004260 0.021770350 C17 C 0.088643650 0.343208310 -0.051063640 C18 C -0.060925330 0.606927070 0.143904620 C19 C -0.010850990 0.485820130 0.102472800 C20 C -0.121741040 0.567990050 0.211079580 C21 C -0.235562310 0.660522090 0.321820780 C22 C -0.246298770 0.484454140 0.349009340 C23 C 0.115587970 -0.153718140 -0.122749670 C24 C 0.126334050 0.022355500 -0.149944530 C25 C 0.272750510 0.652451020 -0.058661640 C26 C 0.262016090 0.476372220 -0.031477310 N1 N 0.214541450 0.367587880 -0.001871820 N2 N 0.233530690 0.678939940 -0.049951940 N3 N -0.192822550 0.374043210 0.303044470 N4 N -0.173838400 0.685384850 0.254964240 N5 N 0.097215210 -0.137399120 -0.075044030 N6 N 0.116201650 0.173952160 -0.123120780 O1 O -0.297964460 0.446150470 0.406551050 O2 O -0.278279850 0.768915140 0.356713270 O3 O 0.122781890 -0.295848960 -0.141946450 O4 O 0.142488540 0.026916670 -0.191803700 O5 O 0.312745640 0.759493450 -0.085694390 O6 O 0.293072580 0.436708620 -0.035867780 H1 H 0.032449640 0.083403180 0.093608630 H2 H 0.122304070 0.157942010 0.055396970 H3 H 0.157098820 0.728403340 -0.032699320 H4 H 0.061565050 -0.103589540 0.017485650 H5 H 0.065836330 0.630818950 0.009073760 H6 H -0.088633590 0.161274960 0.213282500 H7 H 0.096356880 0.466885290 -0.070606190 H8 H -0.053849380 0.731722030 0.125190930 H9 H 0.090314010 -0.254535990 -0.057592660 H10 H 0.123465100 0.288951340 -0.141520470 H11 H -0.167495480 0.801997950 0.237761480 H12 H -0.200635900 0.258519440 0.321686420 H13 H 0.208022800 0.252033830 0.015797980 H14 H 0.241164320 0.795530150 -0.068121590 #END data_TH5_01376 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 12.6111 _cell_length_b 20.2135 _cell_length_c 20.8836 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.014270180 0.517872630 0.705423280 C2 C -0.033546230 0.332444710 0.802649520 C3 C -0.068166860 0.530819570 0.591855360 C4 C -0.159814930 0.530801110 0.553920230 C5 C -0.092789300 0.439244600 0.766577370 C6 C -0.259150960 0.519512450 0.581991500 C7 C 0.065790390 0.343733620 0.774580720 C8 C -0.266942380 0.508228490 0.648026730 C9 C -0.013834730 0.569053070 0.756567350 C10 C 0.085684770 0.403240650 0.742327830 C11 C -0.169572230 0.496979810 0.757375770 C12 C -0.176088120 0.508328610 0.685113230 C13 C 0.010104280 0.664654080 0.823619560 C14 C -0.076572770 0.519638990 0.656991390 C15 C 0.047705980 0.622093890 0.775770850 C16 C 0.006725960 0.450553420 0.738456410 C17 C -0.113096110 0.380650980 0.798497390 C18 C -0.151062070 0.599501770 0.831947670 C19 C -0.113348720 0.557742930 0.784691350 C20 C -0.089227910 0.653363270 0.851694200 C21 C -0.069206840 0.751381140 0.922117680 C22 C 0.039608990 0.763748340 0.891364720 C23 C 0.131514290 0.234180250 0.810462000 C24 C 0.022690200 0.221810920 0.841205650 C25 C -0.349600570 0.530470000 0.477058580 C26 C -0.240780680 0.542831010 0.446306870 N1 N -0.155780950 0.541795380 0.488056090 N2 N -0.348208230 0.519926620 0.542433340 N3 N 0.068933720 0.718827210 0.844732790 N4 N -0.123486060 0.696953610 0.899119270 N5 N 0.142579270 0.294413880 0.779883950 N6 N -0.049845640 0.272548110 0.834261840 O1 O 0.095163200 0.809594620 0.907082730 O2 O -0.104315900 0.786930790 0.963447860 O3 O 0.202031080 0.193877850 0.813031250 O4 O 0.002538250 0.171200190 0.869381340 O5 O -0.430318490 0.530049100 0.445984490 O6 O -0.230835440 0.552701810 0.389611320 H1 H 0.091512330 0.526649350 0.683597130 H2 H 0.008346590 0.539611710 0.569651050 H3 H -0.344221850 0.499540010 0.669281590 H4 H 0.162853880 0.411486490 0.720763790 H5 H -0.246811470 0.488198530 0.779203970 H6 H 0.124710700 0.631274370 0.754346550 H7 H -0.189719730 0.371421010 0.820394710 H8 H -0.227844870 0.591200860 0.853989710 H9 H 0.214706830 0.301860540 0.759855800 H10 H -0.121190280 0.263688990 0.854768230 H11 H -0.195060190 0.689435880 0.919835080 H12 H 0.140827560 0.727611430 0.824906790 H13 H -0.084596810 0.550011280 0.467100050 H14 H -0.420493230 0.511846530 0.562019960 #END data_TH5_01377 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 15.1172 _cell_length_b 34.876 _cell_length_c 21.1208 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.601496130 0.752794870 0.448786880 C2 C 0.403495650 0.837168750 0.494115920 C3 C 0.661522790 0.710711260 0.541042230 C4 C 0.642988590 0.684201990 0.589098180 C5 C 0.450206360 0.772375170 0.473970360 C6 C 0.556113300 0.671343760 0.598474200 C7 C 0.490369190 0.850027380 0.484737890 C8 C 0.487681190 0.684982230 0.559805470 C9 C 0.563038970 0.732728750 0.390627080 C10 C 0.557446500 0.823798340 0.469883220 C11 C 0.440714060 0.728998420 0.466139180 C12 C 0.506555560 0.711143820 0.512488400 C13 C 0.560250850 0.707768700 0.284474620 C14 C 0.593588170 0.724024690 0.503094620 C15 C 0.605100040 0.726783710 0.333312990 C16 C 0.537237430 0.785256830 0.464576850 C17 C 0.383604090 0.798067220 0.488648200 C18 C 0.431257370 0.701057670 0.352071210 C19 C 0.476005290 0.719848420 0.400018880 C20 C 0.473373790 0.694912800 0.293848570 C21 C 0.466437580 0.668579300 0.184871950 C22 C 0.561606560 0.682663620 0.174602440 C23 C 0.446282570 0.917418610 0.505050830 C24 C 0.351116190 0.903331870 0.515330020 C25 C 0.602964250 0.629702430 0.687576040 C26 C 0.698131660 0.643790500 0.677308150 N1 N 0.708990870 0.669876110 0.628675760 N2 N 0.540701760 0.644968400 0.646839410 N3 N 0.599573930 0.701037380 0.225806100 N4 N 0.431278680 0.676134880 0.243964180 N5 N 0.507153120 0.889173730 0.490648340 N6 N 0.338866130 0.864265370 0.508809330 O1 O 0.600096010 0.677911580 0.125140010 O2 O 0.425646860 0.652087590 0.143969190 O3 O 0.466007160 0.950860440 0.509333420 O4 O 0.291557310 0.925036900 0.528184150 O5 O 0.584373910 0.606901180 0.728471530 O6 O 0.758827430 0.632729550 0.709653280 H1 H 0.669047030 0.762793960 0.441495720 H2 H 0.729001590 0.720480710 0.534178690 H3 H 0.420658270 0.674845770 0.567460590 H4 H 0.624481450 0.834050680 0.462718570 H5 H 0.373160950 0.719002260 0.473430750 H6 H 0.672340010 0.736620760 0.325567780 H7 H 0.316137670 0.788411980 0.495997930 H8 H 0.363991970 0.690991480 0.358838780 H9 H 0.569577300 0.898888280 0.484006620 H10 H 0.275822820 0.855407790 0.515716780 H11 H 0.368525350 0.666684130 0.250030670 H12 H 0.662290440 0.710158280 0.218331680 H13 H 0.772051950 0.678901990 0.622481320 H14 H 0.478294280 0.635419940 0.654182260 #END data_TH5_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,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.8866 _cell_length_b 18.6192 _cell_length_c 25.7739 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.254983160 0.781487980 0.486346540 C2 C 0.071411970 0.816388440 0.359760630 C3 C 0.369307440 0.676453020 0.477401890 C4 C 0.440395940 0.645882820 0.449435880 C5 C 0.217081170 0.825324380 0.399629590 C6 C 0.473590360 0.680283040 0.405017410 C7 C 0.038216240 0.781990790 0.404179160 C8 C 0.435729260 0.745288110 0.388517670 C9 C 0.291063820 0.856783130 0.497506140 C10 C 0.095037100 0.769261480 0.446535550 C11 C 0.316415490 0.845153280 0.404140250 C12 C 0.365583610 0.775084800 0.416345950 C13 C 0.328643440 0.960506380 0.548737530 C14 C 0.332330410 0.740623100 0.460845310 C15 C 0.293096890 0.891002130 0.545116540 C16 C 0.183826220 0.790863010 0.444127970 C17 C 0.161464130 0.838095740 0.357650390 C18 C 0.359510850 0.959841780 0.456233750 C19 C 0.324315390 0.891247030 0.453007130 C20 C 0.361832110 0.994908910 0.504318890 C21 C 0.402130680 1.103429650 0.555048420 C22 C 0.365770920 1.065744150 0.603706810 C23 C -0.113496310 0.771184200 0.365166240 C24 C -0.077129160 0.808860060 0.316504900 C25 C 0.586517520 0.584225580 0.391169160 C26 C 0.550149400 0.546538600 0.439825570 N1 N 0.480070410 0.581306560 0.464432970 N2 N 0.544371770 0.647943410 0.378387880 N3 N 0.332289970 0.997400190 0.595764220 N4 N 0.396578260 1.064044030 0.509718130 N5 N -0.051799360 0.761319990 0.404587520 N6 N 0.012502960 0.827958410 0.318544780 O1 O 0.366607750 1.094180130 0.645797940 O2 O 0.433273520 1.163256380 0.556603520 O3 O -0.190638060 0.751713630 0.368454930 O4 O -0.123969220 0.820770320 0.279250090 O5 O 0.647625410 0.559573060 0.366049260 O6 O 0.580951540 0.490483870 0.455240130 H1 H 0.229169880 0.754740140 0.520884840 H2 H 0.344110630 0.649388600 0.511735090 H3 H 0.461921840 0.771480050 0.354080090 H4 H 0.068669620 0.742590570 0.480735940 H5 H 0.342222080 0.871901220 0.369600310 H6 H 0.267578030 0.864848140 0.579737510 H7 H 0.186489090 0.864685310 0.323082360 H8 H 0.385374080 0.986950780 0.422084630 H9 H -0.076735900 0.736424230 0.436400620 H10 H 0.035512730 0.852737280 0.286204060 H11 H 0.420797910 1.089573350 0.477982270 H12 H 0.308565950 0.973246280 0.628179500 H13 H 0.456806730 0.555831330 0.496429020 H14 H 0.569057270 0.672154660 0.346235440 #END data_TH5_01379 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 16.8198 _cell_length_b 17.5915 _cell_length_c 20.3874 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.991194880 0.256788970 0.586640890 C2 C 0.879426510 0.041770710 0.545795870 C3 C 1.047345390 0.333079000 0.487550800 C4 C 1.032106210 0.369286170 0.427636430 C5 C 0.880312680 0.178468960 0.548540430 C6 C 0.954749720 0.370475180 0.402067990 C7 C 0.956781150 0.040580920 0.571366230 C8 C 0.892552230 0.335456310 0.436386100 C9 C 0.931660180 0.295949940 0.632110440 C10 C 0.995983580 0.108912690 0.585559120 C11 C 0.848029730 0.258988400 0.539321120 C12 C 0.908116700 0.299845840 0.495484260 C13 C 0.885974080 0.361974340 0.728312260 C14 C 0.985612740 0.298656050 0.521099550 C15 C 0.947693920 0.328089000 0.692588380 C16 C 0.957807870 0.177277260 0.574155520 C17 C 0.841189160 0.111293390 0.534391820 C18 C 0.792899890 0.330461370 0.641429610 C19 C 0.854162970 0.297138820 0.606497180 C20 C 0.808616670 0.363158940 0.702746490 C21 C 0.757906540 0.431277660 0.800707640 C22 C 0.842647740 0.429977540 0.828714890 C23 C 0.959481440 -0.100381760 0.569747660 C24 C 0.874744020 -0.099078300 0.541730250 C25 C 0.999058420 0.443314990 0.304521890 C26 C 1.083800670 0.442007150 0.332528690 N1 N 1.092160850 0.404832020 0.391840730 N2 N 0.942311430 0.407134330 0.342310350 N3 N 0.898899900 0.395174680 0.789487930 N4 N 0.749046330 0.397466750 0.739964170 N5 N 0.992538200 -0.029866170 0.581932110 N6 N 0.842689500 -0.027561630 0.532404420 O1 O 0.858531290 0.457537500 0.881336930 O2 O 0.703194690 0.459932520 0.829991180 O3 O 0.994366580 -0.159106670 0.580254050 O4 O 0.839035830 -0.156716730 0.528886960 O5 O 0.983581760 0.473894210 0.253071810 O6 O 1.138927440 0.471490030 0.304408820 H1 H 1.051344640 0.255862610 0.606523020 H2 H 1.107441320 0.332485800 0.506914420 H3 H 0.832885000 0.336700810 0.416162220 H4 H 1.055861440 0.107361890 0.605338580 H5 H 0.787879690 0.259908620 0.519439350 H6 H 1.007367110 0.327475910 0.712822110 H7 H 0.781302110 0.111584310 0.514587480 H8 H 0.732806540 0.331681190 0.622082190 H9 H 1.048391110 -0.031629910 0.600381900 H10 H 0.786823530 -0.027606070 0.513918880 H11 H 0.692882230 0.398763190 0.722138730 H12 H 0.954458800 0.394751730 0.808589770 H13 H 1.148333200 0.404431530 0.409680210 H14 H 0.886759450 0.408459270 0.323225380 #END data_TH5_01380 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.9268 _cell_length_b 17.3272 _cell_length_c 19.0435 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.601556810 0.745251000 0.838780920 C2 C 0.741082330 0.680040280 0.659314740 C3 C 0.629829880 0.674704510 0.956797850 C4 C 0.684476700 0.657010120 1.009671260 C5 C 0.722740300 0.746738510 0.768887140 C6 C 0.761882940 0.685426270 1.005632090 C7 C 0.663676020 0.651626300 0.663352010 C8 C 0.784723900 0.731564370 0.948714350 C9 C 0.605173310 0.833388410 0.837462580 C10 C 0.615647500 0.671020530 0.720625770 C11 C 0.744813990 0.797840980 0.831304580 C12 C 0.730415170 0.748745380 0.896758250 C13 C 0.555291080 0.963378050 0.838119680 C14 C 0.652868550 0.720279150 0.900805470 C15 C 0.541736280 0.883622220 0.839809690 C16 C 0.645194670 0.718271730 0.772932730 C17 C 0.770544110 0.727880840 0.712545900 C18 C 0.696626770 0.940484630 0.831719370 C19 C 0.682719300 0.861856410 0.833413460 C20 C 0.632696390 0.991794630 0.834075570 C21 C 0.584902920 1.127112990 0.834571930 C22 C 0.500108570 1.095983790 0.838999530 C23 C 0.678954010 0.581558830 0.550587420 C24 C 0.763753240 0.612679860 0.546167870 C25 C 0.798093180 0.621520430 1.117648810 C26 C 0.713299270 0.590386590 1.122070610 N1 N 0.664333470 0.611327770 1.067221160 N2 N 0.814280220 0.666372250 1.059396500 N3 N 0.493482250 1.016508580 0.840352610 N4 N 0.643428010 1.071555560 0.832515800 N5 N 0.636819880 0.604224170 0.609220690 N6 N 0.786763730 0.659271270 0.601396770 O1 O 0.443526620 1.138332890 0.841125430 O2 O 0.598964490 1.195395800 0.833021750 O3 O 0.651460560 0.540231090 0.505782630 O4 O 0.806911560 0.597272290 0.497685660 O5 O 0.846848140 0.607524100 1.162129500 O6 O 0.691411520 0.550444910 1.170231570 H1 H 0.541367780 0.723155440 0.841919720 H2 H 0.570053750 0.652418170 0.960426850 H3 H 0.844790260 0.753268500 0.946088530 H4 H 0.555812000 0.648715530 0.723247420 H5 H 0.805003630 0.819934040 0.828160600 H6 H 0.481586040 0.862222970 0.842943310 H7 H 0.830549060 0.749572040 0.708913970 H8 H 0.756317090 0.963080290 0.828590720 H9 H 0.581042590 0.583267110 0.611409520 H10 H 0.842784200 0.679347290 0.597758040 H11 H 0.698994070 1.092937800 0.829603250 H12 H 0.437253910 0.996849260 0.843272030 H13 H 0.608648500 0.590378310 1.070854160 H14 H 0.870387720 0.686470100 1.057200870 #END data_TH5_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 15.469 _cell_length_b 7.1791 _cell_length_c 27.7073 _cell_angle_alpha 90.0 _cell_angle_beta 65.8596 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.698389730 0.363545410 0.584531270 C2 C 0.912218640 -0.046876580 0.566803110 C3 C 0.694134040 0.501338420 0.498642150 C4 C 0.684161900 0.468322570 0.451334700 C5 C 0.763898730 0.048548230 0.565804200 C6 C 0.669218780 0.286689120 0.437807410 C7 C 0.927160850 0.134752960 0.580332120 C8 C 0.664235130 0.137881390 0.471572550 C9 C 0.608144970 0.275176000 0.625275140 C10 C 0.859860340 0.273867120 0.586604980 C11 C 0.670735200 0.027392230 0.559496280 C12 C 0.674155890 0.171705030 0.518185540 C13 C 0.464808720 0.255738130 0.704682670 C14 C 0.689124090 0.353667330 0.531737780 C15 C 0.544556130 0.356368160 0.671405960 C16 C 0.778868800 0.230507310 0.579356390 C17 C 0.829958830 -0.089591400 0.559533330 C18 C 0.514658780 -0.007091770 0.644341280 C19 C 0.593176140 0.093211230 0.611724640 C20 C 0.449868450 0.074100720 0.691157690 C21 C 0.301417920 0.045572000 0.772371810 C22 C 0.317786160 0.244545570 0.787188780 C23 C 1.080736280 0.044881430 0.582006550 C24 C 1.064371690 -0.154085470 0.567181050 C25 C 0.663433150 0.396365640 0.354288850 C26 C 0.679810340 0.595336170 0.369105540 N1 N 0.688644120 0.612130680 0.416569230 N2 N 0.659698990 0.260282360 0.390364330 N3 N 0.398533590 0.330994950 0.751624470 N4 N 0.369594150 -0.020866950 0.725425460 N5 N 1.009987630 0.170986410 0.587175420 N6 N 0.981038820 -0.180857740 0.560972560 O1 O 0.263602300 0.319224880 0.827163720 O2 O 0.233589190 -0.045502360 0.799997740 O3 O 1.150666210 0.087069470 0.588613520 O4 O 1.120673010 -0.277656510 0.561430080 O5 O 0.654543330 0.362340200 0.313890110 O6 O 0.684574690 0.727078050 0.341048510 H1 H 0.710010360 0.504776540 0.595050470 H2 H 0.705675740 0.642471110 0.508744500 H3 H 0.652646720 -0.002193470 0.460730050 H4 H 0.872112140 0.414030020 0.597080700 H5 H 0.659120840 -0.113843500 0.548977550 H6 H 0.555461740 0.496886860 0.682241420 H7 H 0.819073390 -0.230635870 0.549067230 H8 H 0.502434540 -0.147788990 0.634237380 H9 H 1.021757170 0.301513250 0.596954120 H10 H 0.971230380 -0.312649570 0.551207640 H11 H 0.357852670 -0.152157980 0.716183840 H12 H 0.408376370 0.462028520 0.761919640 H13 H 0.699416640 0.744051040 0.425800940 H14 H 0.648878660 0.129880350 0.380061480 #END data_TH5_01382 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 36.1875 _cell_length_b 7.1878 _cell_length_c 21.661 _cell_angle_alpha 90.0 _cell_angle_beta 78.891 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.099396630 0.498319130 0.494932900 C2 C 0.206297640 0.445030270 0.552606930 C3 C 0.099321930 0.487516670 0.374852540 C4 C 0.107722130 0.386958140 0.318467890 C5 C 0.153034080 0.318114620 0.515584750 C6 C 0.123460810 0.208582910 0.317762850 C7 C 0.190558770 0.623403490 0.553314330 C8 C 0.130816800 0.130582330 0.373441170 C9 C 0.074289520 0.361516800 0.538019610 C10 C 0.155816860 0.648774260 0.534999170 C11 C 0.128524820 0.168197740 0.493628570 C12 C 0.122441060 0.230793430 0.428883120 C13 C 0.020003260 0.257005180 0.612148210 C14 C 0.106673240 0.409489580 0.429589650 C15 C 0.039506020 0.398901100 0.575121030 C16 C 0.137267130 0.496810740 0.516291900 C17 C 0.187311440 0.291832590 0.533584990 C18 C 0.071000790 0.041973020 0.573716260 C19 C 0.090057110 0.182820160 0.537315340 C20 C 0.035742790 0.078633730 0.611446910 C21 C -0.019478750 -0.037446560 0.687817350 C22 C -0.036720100 0.157953530 0.688587320 C23 C 0.244721480 0.762568810 0.591522790 C24 C 0.261964720 0.567167700 0.590742350 C25 C 0.125289090 0.177032900 0.203184240 C26 C 0.108050750 0.372442310 0.203955740 N1 N 0.100880340 0.459110200 0.261984470 N2 N 0.131368890 0.113574780 0.260618110 N3 N -0.015133740 0.287234850 0.650376280 N4 N 0.015356820 -0.058295780 0.649019510 N5 N 0.210423730 0.771789240 0.572573470 N6 N 0.240910420 0.426254720 0.571208520 O1 O -0.067013720 0.194932930 0.720459100 O2 O -0.035411370 -0.163264230 0.719038910 O3 O 0.260210980 0.897909840 0.607618190 O4 O 0.291822110 0.539717730 0.606179980 O5 O 0.132924710 0.086140720 0.155562280 O6 O 0.101328040 0.444360770 0.156975310 H1 H 0.087159130 0.637019910 0.495482470 H2 H 0.087142170 0.625492510 0.374887240 H3 H 0.143005670 -0.007600420 0.372383120 H4 H 0.143879290 0.787440220 0.535715250 H5 H 0.140764570 0.029502410 0.493081120 H6 H 0.027071930 0.536499970 0.576005200 H7 H 0.199739860 0.154334460 0.533210750 H8 H 0.082935280 -0.096585710 0.573515290 H9 H 0.199409820 0.901436510 0.573332000 H10 H 0.252628810 0.298283740 0.570940510 H11 H 0.026362050 -0.187798110 0.649002180 H12 H -0.026858360 0.415354960 0.651377630 H13 H 0.089527150 0.587783570 0.261755210 H14 H 0.142742390 -0.015381220 0.259371140 #END data_TH5_01383 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 24.0881 _cell_length_b 24.0881 _cell_length_c 22.291 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.337712950 0.099741730 0.141720900 C2 C 0.240635900 -0.050212670 0.147951750 C3 C 0.396327920 0.124566730 0.236069800 C4 C 0.438608840 0.109071790 0.275864150 C5 C 0.326991710 -0.001112170 0.136946080 C6 C 0.466521860 0.058529710 0.267993060 C7 C 0.212722360 0.000328760 0.155820660 C8 C 0.452182010 0.023429040 0.220320660 C9 C 0.367218060 0.095670750 0.081167970 C10 C 0.242281400 0.050408060 0.154215310 C11 C 0.389371390 0.006202220 0.127153630 C12 C 0.410400410 0.039041980 0.181255600 C13 C 0.397397390 0.125314900 -0.016582720 C14 C 0.382437720 0.089675940 0.189140220 C15 C 0.368222610 0.135641530 0.036643750 C16 C 0.299028050 0.049520610 0.144830660 C17 C 0.298138640 -0.050729980 0.138467560 C18 C 0.424072290 0.034503620 0.020889890 C19 C 0.395179990 0.045036470 0.073281380 C20 C 0.425307180 0.074771650 -0.024455960 C21 C 0.457726510 0.102964790 -0.125579190 C22 C 0.427150860 0.158331950 -0.116955250 C23 C 0.122399700 -0.047917140 0.167520090 C24 C 0.152979040 -0.103284400 0.158905400 C25 C 0.525716760 0.076149500 0.357028560 C26 C 0.495136010 0.131514390 0.365653780 N1 N 0.454231010 0.142691160 0.323898800 N2 N 0.508301780 0.044783980 0.308652400 N3 N 0.399736360 0.164177520 -0.062866160 N4 N 0.453800040 0.066266670 -0.078118650 N5 N 0.155504630 -0.001116460 0.165131460 N6 N 0.209575960 -0.099021570 0.149883040 O1 O 0.427249170 0.194031970 -0.154964980 O2 O 0.483305670 0.092542030 -0.170768920 O3 O 0.072915260 -0.045770200 0.175776940 O4 O 0.128972330 -0.147265720 0.159992500 O5 O 0.562337270 0.061350460 0.390364680 O6 O 0.506274660 0.162839320 0.406179500 H1 H 0.316007340 0.139041220 0.147840520 H2 H 0.374979950 0.163781930 0.242560910 H3 H 0.474047570 -0.015606780 0.214627970 H4 H 0.220275710 0.089306280 0.160359500 H5 H 0.411073090 -0.033099440 0.121034020 H6 H 0.346756160 0.174904260 0.042288530 H7 H 0.319348600 -0.090081160 0.132424110 H8 H 0.445815600 -0.004486160 0.014344920 H9 H 0.134775660 0.035056320 0.170883940 H10 H 0.229162890 -0.135844360 0.144275230 H11 H 0.474156830 0.029965580 -0.084450990 H12 H 0.379778110 0.200871570 -0.057830270 H13 H 0.434440560 0.179314090 0.330163030 H14 H 0.528829860 0.008414090 0.303545280 #END data_TH5_01384 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 35.343 _cell_length_b 14.8723 _cell_length_c 12.3544 _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 0.660783720 0.736656270 0.033853200 C2 C 0.597793040 0.500683580 0.124791810 C3 C 0.639615960 0.821295600 -0.140316760 C4 C 0.610849690 0.867557820 -0.195001300 C5 C 0.605778250 0.660955420 0.112038960 C6 C 0.575575960 0.880254240 -0.145419120 C7 C 0.633066970 0.487986410 0.075213700 C8 C 0.569031270 0.846699400 -0.041102230 C9 C 0.663403310 0.789505140 0.139710100 C10 C 0.654765150 0.562439520 0.043941780 C11 C 0.595502000 0.760152550 0.125616300 C12 C 0.597578440 0.801115930 0.012289330 C13 C 0.693425590 0.870576950 0.284654550 C14 C 0.632916190 0.788398160 -0.037381640 C15 C 0.695925910 0.823349930 0.186772430 C16 C 0.641115540 0.648235520 0.062368810 C17 C 0.584179120 0.587847530 0.143154320 C18 C 0.625343270 0.848747900 0.285994900 C19 C 0.628066030 0.802221950 0.189384600 C20 C 0.658152520 0.883268260 0.334241090 C21 C 0.687446960 0.967437020 0.485958460 C22 C 0.726087280 0.953531410 0.431640500 C23 C 0.626490610 0.322186290 0.086060680 C24 C 0.587847280 0.336095600 0.140363280 C25 C 0.551175780 0.962420880 -0.305582720 C26 C 0.589815860 0.948506080 -0.359901410 N1 N 0.616110910 0.902065810 -0.298847110 N2 N 0.547780680 0.926659360 -0.202801130 N3 N 0.725319250 0.906073430 0.335501330 N4 N 0.656990050 0.930655330 0.431559920 N5 N 0.645496050 0.400100140 0.058525540 N6 N 0.577167300 0.424696130 0.154573550 O1 O 0.754974680 0.982240740 0.470687090 O2 O 0.684142030 1.007744750 0.570247340 O3 O 0.639179410 0.248181650 0.068908460 O4 O 0.568339220 0.273679510 0.168439830 O5 O 0.525696020 1.001872590 -0.350078300 O6 O 0.596527350 0.976356800 -0.449656330 H1 H 0.688211710 0.726781800 -0.004698910 H2 H 0.666820520 0.811834050 -0.179422890 H3 H 0.541623900 0.856890860 -0.003447760 H4 H 0.682033650 0.551872060 0.005618290 H5 H 0.568073780 0.770019850 0.164169760 H6 H 0.723369550 0.813898600 0.149054060 H7 H 0.556836900 0.596937960 0.181596850 H8 H 0.598176390 0.858944220 0.325048070 H9 H 0.670916360 0.389870680 0.022812560 H10 H 0.551641160 0.432805740 0.190457160 H11 H 0.631717180 0.940361370 0.468325970 H12 H 0.750990650 0.897439950 0.300657730 H13 H 0.641435210 0.893410020 -0.335703550 H14 H 0.522161770 0.936350250 -0.168044110 #END data_TH5_01385 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.9322 _cell_length_b 17.6444 _cell_length_c 22.7121 _cell_angle_alpha 90.0 _cell_angle_beta 138.493 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.249345950 0.525552930 0.386809410 C2 C 0.509257960 0.537797740 0.609877480 C3 C 0.185974180 0.401282600 0.293643580 C4 C 0.176992550 0.322638190 0.291812320 C5 C 0.379868020 0.495309070 0.539101720 C6 C 0.215388310 0.284018910 0.369519180 C7 C 0.470863110 0.576419100 0.532172870 C8 C 0.262807730 0.324003230 0.449138860 C9 C 0.222637410 0.553178790 0.425612190 C10 C 0.386384690 0.574342410 0.457554420 C11 C 0.320406640 0.454080100 0.530623530 C12 C 0.271352960 0.401615590 0.450356780 C13 C 0.149216270 0.628354160 0.435634770 C14 C 0.232886450 0.440304870 0.372509040 C15 C 0.167036850 0.609758370 0.391722020 C16 C 0.341403700 0.533998660 0.461255800 C17 C 0.463216370 0.497058950 0.613049280 C18 C 0.243873510 0.532486900 0.547220530 C19 C 0.261104630 0.514491840 0.503461540 C20 C 0.187615700 0.589739100 0.513344740 C21 C 0.113726140 0.665413630 0.527306830 C22 C 0.071663390 0.707716630 0.442180650 C23 C 0.602438220 0.622037360 0.601497320 C24 C 0.644499480 0.579722830 0.686618220 C25 C 0.159590830 0.160920030 0.289981240 C26 C 0.117535040 0.203225270 0.204857970 N1 N 0.130414410 0.280591660 0.214110190 N2 N 0.204793130 0.205780350 0.364638810 N3 N 0.093667920 0.684900330 0.404310080 N4 N 0.168055850 0.610098980 0.554847970 N5 N 0.519044020 0.616220730 0.531984660 N6 N 0.593419500 0.541411660 0.682511360 O1 O 0.022877220 0.757349080 0.410957120 O2 O 0.099972170 0.679793760 0.566993560 O3 O 0.640002030 0.657746970 0.596199160 O4 O 0.717106020 0.580171200 0.752232760 O5 O 0.153332440 0.093225890 0.291072850 O6 O 0.076245140 0.170776130 0.135032180 H1 H 0.219492110 0.555583630 0.326388130 H2 H 0.155992270 0.430636890 0.233117910 H3 H 0.292273740 0.293565600 0.508920380 H4 H 0.357259230 0.604433150 0.397727650 H5 H 0.350266210 0.424051780 0.591048210 H6 H 0.136973300 0.639996950 0.331611740 H7 H 0.493534630 0.467360130 0.673529370 H8 H 0.273261790 0.502941520 0.607423210 H9 H 0.492173780 0.644394380 0.476341420 H10 H 0.622001610 0.513800440 0.739092100 H11 H 0.195295460 0.582709810 0.611028550 H12 H 0.065456140 0.713287940 0.348262780 H13 H 0.102327000 0.307698460 0.157463350 H14 H 0.232151100 0.177111200 0.420218050 #END data_TH5_01386 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.615 _cell_length_b 16.2589 _cell_length_c 23.5742 _cell_angle_alpha 90.0 _cell_angle_beta 124.2348 _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 0.349459330 0.293464160 0.890849550 C2 C 0.249682120 0.037925340 0.853945400 C3 C 0.467423840 0.344662220 1.017327120 C4 C 0.569623180 0.337770510 1.084137520 C5 C 0.391921210 0.147421530 0.890372090 C6 C 0.657735080 0.280335230 1.098737390 C7 C 0.161569270 0.095359690 0.839343150 C8 C 0.643738100 0.229730020 1.046542750 C9 C 0.402606890 0.307823440 0.849274860 C10 C 0.189147200 0.179345770 0.850396840 C11 C 0.512528440 0.187166840 0.917869310 C12 C 0.542592280 0.236934700 0.980746040 C13 C 0.429569890 0.373938970 0.767665830 C14 C 0.454322240 0.294474960 0.966119490 C15 C 0.371914810 0.369322800 0.801516770 C16 C 0.303649990 0.204959690 0.875745080 C17 C 0.365468310 0.064414340 0.879615820 C18 C 0.548219510 0.254388780 0.830725090 C19 C 0.490875250 0.250282610 0.863899000 C20 C 0.517675620 0.316500830 0.782261730 C21 C 0.549601320 0.381967760 0.698831300 C22 C 0.453082230 0.444887000 0.682840330 C23 C 0.010820880 -0.014817730 0.801097160 C24 C 0.107348990 -0.077736450 0.817099540 C25 C 0.780691820 0.322258250 1.221075590 C26 C 0.684164010 0.385171830 1.205083020 N1 N 0.587239440 0.386838630 1.137629950 N2 N 0.757923400 0.275577920 1.165912560 N3 N 0.402030430 0.434682070 0.719096240 N4 N 0.572701390 0.323413650 0.747368880 N5 N 0.047600590 0.066262350 0.813884280 N6 N 0.218284040 -0.044994970 0.842164990 O1 O 0.424319880 0.499258750 0.641439050 O2 O 0.601264280 0.383929810 0.670761330 O3 O -0.089901940 -0.035232760 0.778918660 O4 O 0.087050260 -0.150571410 0.808261160 O5 O 0.869920700 0.314476700 1.277969120 O6 O 0.692966310 0.429800120 1.248654030 H1 H 0.280943750 0.338122860 0.879495710 H2 H 0.399748050 0.389324530 1.006567940 H3 H 0.712475790 0.185467620 1.058388650 H4 H 0.120283900 0.223301470 0.838927520 H5 H 0.581037450 0.142503290 0.929221030 H6 H 0.303834960 0.414090870 0.789842170 H7 H 0.433021150 0.019449040 0.890748860 H8 H 0.616545520 0.210229050 0.841647520 H9 H -0.016970840 0.107013300 0.803095560 H10 H 0.280974660 -0.087194840 0.852471150 H11 H 0.636507880 0.282376700 0.757370400 H12 H 0.338578180 0.476594840 0.708011330 H13 H 0.524366500 0.428593010 1.127871360 H14 H 0.822314370 0.234387770 1.177239190 #END data_TH5_01387 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.2388 _cell_length_b 35.0085 _cell_length_c 18.5705 _cell_angle_alpha 90.0 _cell_angle_beta 149.1214 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.084097210 0.635116780 0.454265950 C2 C 0.579911630 0.685939410 0.606488390 C3 C -0.090054890 0.572667030 0.307659450 C4 C -0.062847250 0.534546090 0.301971440 C5 C 0.449354210 0.638760930 0.615813350 C6 C 0.139600260 0.517748150 0.419036170 C7 C 0.377468770 0.702738280 0.489427850 C8 C 0.315052350 0.539053860 0.541909400 C9 C 0.179567520 0.634881450 0.583981310 C10 C 0.210211790 0.687364890 0.435479890 C11 C 0.458771670 0.604028960 0.670919990 C12 C 0.286783590 0.576660800 0.546620940 C13 C 0.196067060 0.646652650 0.720808030 C14 C 0.083969330 0.593488870 0.429345550 C15 C 0.086509960 0.649116320 0.593274420 C16 C 0.246543910 0.655589530 0.498539130 C17 C 0.615319970 0.653749390 0.669730710 C18 C 0.491621670 0.615507220 0.827528850 C19 C 0.382384840 0.618054420 0.701259830 C20 C 0.398519970 0.629857260 0.837875540 C21 C 0.424991640 0.641200490 0.984385680 C22 C 0.203216380 0.659600350 0.856144590 C23 C 0.502582490 0.752160550 0.474356170 C24 C 0.724349040 0.733755690 0.602585310 C25 C -0.002249690 0.456208510 0.293205790 C26 C -0.224020230 0.474611020 0.164962100 N1 N -0.232859420 0.512290670 0.181937310 N2 N 0.159308630 0.479750800 0.408706030 N3 N 0.109544760 0.660548420 0.735853530 N4 N 0.501730250 0.628014510 0.962632370 N5 N 0.349454840 0.734722790 0.429863260 N6 N 0.741617990 0.702183270 0.656632450 O1 O 0.117780310 0.672281240 0.860917530 O2 O 0.524301570 0.638546190 1.095989690 O3 O 0.465860270 0.779906140 0.417035220 O4 O 0.872379670 0.746164750 0.652084940 O5 O 0.027582000 0.423466380 0.292350480 O6 O -0.378950150 0.457201880 0.057257300 H1 H -0.073317740 0.648179330 0.363240870 H2 H -0.247448370 0.585398800 0.216453810 H3 H 0.471091450 0.525779180 0.631941450 H4 H 0.054098670 0.700585610 0.344816360 H5 H 0.616192870 0.590968700 0.761945340 H6 H -0.070135830 0.662172090 0.503280640 H7 H 0.772638770 0.640963580 0.760310280 H8 H 0.648419090 0.602560510 0.918781860 H9 H 0.204130940 0.747166980 0.345272500 H10 H 0.888671980 0.690363250 0.741102450 H11 H 0.648032190 0.615962440 1.048075360 H12 H -0.036538330 0.672757670 0.652224150 H13 H -0.380021680 0.524032130 0.096549060 H14 H 0.304528040 0.467229850 0.492394410 #END data_TH5_01388 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 21.5117 _cell_length_b 21.5117 _cell_length_c 21.5117 _cell_angle_alpha 114.755 _cell_angle_beta 114.755 _cell_angle_gamma 114.755 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.812409260 0.059025980 0.565922520 C2 C 0.948145070 -0.039094450 0.614777080 C3 C 0.889126630 0.191379690 0.567422500 C4 C 0.914253010 0.217161580 0.525939300 C5 C 0.844608710 -0.037608180 0.513063330 C6 C 0.894331630 0.150030390 0.447157050 C7 C 0.968064010 0.028033350 0.693558040 C8 C 0.849265980 0.057048590 0.409777770 C9 C 0.702621390 -0.037506110 0.475377660 C10 C 0.925839210 0.062416040 0.681740760 C11 C 0.775540920 -0.065215200 0.420119450 C12 C 0.824715200 0.032205520 0.451158100 C13 C 0.529495310 -0.153807370 0.377759140 C14 C 0.844670780 0.099457320 0.530081440 C15 C 0.626754230 -0.061593180 0.466377350 C16 C 0.864565420 0.029642810 0.591987270 C17 C 0.885977960 -0.071914540 0.524092270 C18 C 0.586890710 -0.195929450 0.308735340 C19 C 0.682663740 -0.104760660 0.396453750 C20 C 0.509573950 -0.220941520 0.298979200 C21 C 0.330188640 -0.343957810 0.194666760 C22 C 0.352012080 -0.270416610 0.280968080 C23 C 1.075702560 0.029626130 0.802083560 C24 C 1.053889160 -0.043903760 0.715783750 C25 C 0.965150360 0.268227060 0.439220040 C26 C 0.986980580 0.341769600 0.525528220 N1 N 0.959181660 0.308830400 0.560779950 N2 N 0.920593150 0.178789400 0.408169330 N3 N 0.450326130 -0.181779510 0.364800970 N4 N 0.411736090 -0.311829880 0.212193720 N5 N 1.030324060 0.058696700 0.782439340 N6 N 0.991731580 -0.071345350 0.629827740 O1 O 0.287423370 -0.289257790 0.275398060 O2 O 0.247417290 -0.424059340 0.117192890 O3 O 1.128832080 0.059581180 0.881287900 O4 O 1.088854810 -0.075199090 0.723092860 O5 O 0.985716680 0.287730110 0.401560440 O6 O 1.025743710 0.422547560 0.559781860 H1 H 0.827899780 0.111224170 0.627182250 H2 H 0.904865330 0.243887130 0.628387440 H3 H 0.834167290 0.005625400 0.348774570 H4 H 0.941738390 0.114376050 0.743195480 H5 H 0.760054400 -0.117414050 0.358864010 H6 H 0.641378640 -0.010159070 0.526912670 H7 H 0.871031990 -0.123889660 0.463573950 H8 H 0.570672880 -0.248434260 0.247302560 H9 H 1.045389610 0.107158420 0.840001090 H10 H 0.978034240 -0.119828570 0.573610050 H11 H 0.396202020 -0.361078480 0.154655640 H12 H 0.463565600 -0.134072990 0.421046720 H13 H 0.974042540 0.358094160 0.617653900 H14 H 0.906672400 0.131094730 0.351253550 #END data_TH5_01389 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 15.4851 _cell_length_b 41.2038 _cell_length_c 19.0632 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.405204760 0.543600800 0.719984430 C2 C 0.661367730 0.584122530 0.725819220 C3 C 0.278963560 0.579792160 0.764775080 C4 C 0.232032900 0.608682780 0.757685290 C5 C 0.519844340 0.578745050 0.675114480 C6 C 0.254324350 0.631104810 0.705428070 C7 C 0.639078350 0.561699890 0.778074750 C8 C 0.323571180 0.624660130 0.660207550 C9 C 0.399268470 0.529446620 0.646020420 C10 C 0.556549690 0.547755330 0.778688970 C11 C 0.446461120 0.585097600 0.623271280 C12 C 0.369548160 0.596087280 0.667572440 C13 C 0.373001960 0.489025540 0.557510920 C14 C 0.347215300 0.573624430 0.719923210 C15 C 0.375097830 0.498195420 0.628272600 C16 C 0.497513760 0.556282460 0.727465380 C17 C 0.601153620 0.592624580 0.674120000 C18 C 0.419712420 0.543060880 0.523704440 C19 C 0.421603250 0.551908700 0.593668460 C20 C 0.395299000 0.511446580 0.505253810 C21 C 0.369258270 0.470832570 0.411575430 C22 C 0.344835840 0.446270940 0.468821030 C23 C 0.783921910 0.566188010 0.832777050 C24 C 0.808336830 0.590753750 0.775536180 C25 C 0.136656430 0.668296040 0.741920500 C26 C 0.112241460 0.643734720 0.799169900 N1 N 0.162694740 0.616091960 0.801506950 N2 N 0.205876800 0.659526830 0.700278650 N3 N 0.349114600 0.457843470 0.536769750 N4 N 0.392310590 0.501276110 0.435540060 N5 N 0.701001520 0.553953330 0.828459970 N6 N 0.744181680 0.597386760 0.727230600 O1 O 0.323474000 0.418826990 0.455014860 O2 O 0.368228170 0.463852860 0.350077180 O3 O 0.834002110 0.558246910 0.878173730 O4 O 0.878753820 0.603282060 0.773248850 O5 O 0.097816410 0.693446630 0.734183090 O6 O 0.053066020 0.648423840 0.839133770 H1 H 0.387873840 0.526165810 0.760618240 H2 H 0.261175640 0.562595950 0.805400240 H3 H 0.340297390 0.642178900 0.619930090 H4 H 0.539946320 0.530423390 0.819375470 H5 H 0.463798590 0.602532650 0.582639410 H6 H 0.357716460 0.480652870 0.668318130 H7 H 0.619061840 0.610006020 0.633899920 H8 H 0.436853110 0.560230980 0.482844610 H9 H 0.685843390 0.537795710 0.866528890 H10 H 0.761212460 0.613615430 0.689831180 H11 H 0.408233700 0.517199460 0.397216740 H12 H 0.332845250 0.441383750 0.573920400 H13 H 0.145842100 0.600134860 0.839501000 H14 H 0.221211590 0.675951500 0.662794630 #END data_TH5_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 18.6438 _cell_length_b 19.3579 _cell_length_c 21.2205 _cell_angle_alpha 90.0 _cell_angle_beta 135.886 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.158902950 0.496352410 0.912052540 C2 C 0.310857070 0.302904710 0.970710190 C3 C 0.125595510 0.528813980 1.008310780 C4 C 0.167287560 0.542307060 1.094263250 C5 C 0.311171310 0.422175490 1.002708190 C6 C 0.274141090 0.539253220 1.170921970 C7 C 0.204005160 0.305958540 0.894050220 C8 C 0.339413820 0.522701080 1.161708710 C9 C 0.218074030 0.547420840 0.908033420 C10 C 0.150630260 0.367628270 0.871779470 C11 C 0.356658770 0.490699800 1.053925800 C12 C 0.297619830 0.509454790 1.076625510 C13 C 0.241774680 0.636864330 0.845639970 C14 C 0.190573290 0.512515530 0.999828030 C15 C 0.176390750 0.593291360 0.838768430 C16 C 0.204125870 0.425234550 0.925910950 C17 C 0.364451150 0.361517560 1.025181950 C18 C 0.390207880 0.587176080 0.992158960 C19 C 0.325121320 0.544360010 0.984829130 C20 C 0.348628320 0.633807560 0.922295130 C21 C 0.378058080 0.725865060 0.861574780 C22 C 0.261004730 0.729211860 0.777600860 C23 C 0.198683680 0.183163110 0.857467890 C24 C 0.315736030 0.179815870 0.941451740 C25 C 0.255136920 0.569798320 1.271854320 C26 C 0.138082280 0.573138240 1.187878250 N1 N 0.105264000 0.558963310 1.106590600 N2 N 0.312253360 0.553046520 1.255089320 N3 N 0.203773690 0.684027310 0.777786530 N4 N 0.410765690 0.678103920 0.926277730 N5 N 0.153826710 0.246407940 0.841806130 N6 N 0.360814220 0.240493900 0.990301980 O1 O 0.222292680 0.768676790 0.716036030 O2 O 0.436862320 0.762550110 0.869976520 O3 O 0.149834560 0.133795950 0.808882580 O4 O 0.364404490 0.127657940 0.962842040 O5 O 0.293943100 0.581060440 1.347004520 O6 O 0.079365050 0.587176000 1.193065810 H1 H 0.075816910 0.498725700 0.852443740 H2 H 0.042772250 0.531317280 0.949402890 H3 H 0.422021810 0.520472990 1.221485670 H4 H 0.067913270 0.369442050 0.812290640 H5 H 0.439744930 0.488321330 1.113532770 H6 H 0.093782880 0.596069400 0.779141290 H7 H 0.447166380 0.358604680 1.084376020 H8 H 0.473033170 0.585220690 1.051210430 H9 H 0.076664290 0.247824920 0.786233600 H10 H 0.437973960 0.237499500 1.045451490 H11 H 0.488084490 0.676491880 0.981220950 H12 H 0.126768100 0.686823850 0.722014190 H13 H 0.027945620 0.561355730 1.051860000 H14 H 0.389260120 0.551036550 1.311073510 #END data_TH5_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 28.1112 _cell_length_b 10.0179 _cell_length_c 22.451 _cell_angle_alpha 90.0 _cell_angle_beta 94.5747 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.325852450 0.581577580 0.893793310 C2 C 0.469934560 0.730523750 0.912089810 C3 C 0.290873730 0.514063750 0.787216730 C4 C 0.294458700 0.432703350 0.737003990 C5 C 0.412481380 0.552743200 0.899697270 C6 C 0.331604560 0.339554930 0.736067030 C7 C 0.432789430 0.823671790 0.913028970 C8 C 0.365205020 0.327672440 0.785340930 C9 C 0.325398790 0.478373580 0.943895820 C10 C 0.385209860 0.780696520 0.907249020 C11 C 0.394599400 0.409187400 0.892059580 C12 C 0.361402580 0.408368890 0.834715930 C13 C 0.297728220 0.369543430 1.030175120 C14 C 0.324189010 0.501683810 0.835655040 C15 C 0.293105190 0.470997940 0.987137290 C16 C 0.375268990 0.646059670 0.900636650 C17 C 0.459540790 0.594298640 0.905371010 C18 C 0.367437670 0.284613850 0.985267250 C19 C 0.362612830 0.385059130 0.942958830 C20 C 0.334875740 0.276400520 1.029241120 C21 C 0.308089240 0.159854010 1.118126550 C22 C 0.267396740 0.261890970 1.119150990 C23 C 0.490273040 1.011282200 0.925860370 C24 C 0.530964630 0.909242020 0.924826010 C25 C 0.302705930 0.264120180 0.634328510 C26 C 0.262016270 0.366168310 0.635353100 N1 N 0.261839150 0.441135670 0.687003890 N2 N 0.333796030 0.260696120 0.685188080 N3 N 0.266157700 0.357589830 1.074724570 N4 N 0.338119210 0.177161110 1.072916540 N5 N 0.444775960 0.958169150 0.919804140 N6 N 0.516731070 0.777728210 0.917990180 O1 O 0.238654580 0.258108990 1.156300570 O2 O 0.313243240 0.071050610 1.154416020 O3 O 0.497790280 1.129417490 0.931578450 O4 O 0.572382900 0.942366010 0.929674890 O5 O 0.306999120 0.192324260 0.591904140 O6 O 0.232412220 0.379402070 0.593779880 H1 H 0.296969650 0.654009290 0.894522890 H2 H 0.261981050 0.585850340 0.787488750 H3 H 0.393823250 0.255250180 0.784160580 H4 H 0.356720160 0.853622790 0.908031050 H5 H 0.423484760 0.336763530 0.891331040 H6 H 0.264221380 0.542600240 0.988257520 H7 H 0.488560340 0.523009900 0.904703830 H8 H 0.396066900 0.212011730 0.984941860 H9 H 0.418332510 1.026609920 0.920567060 H10 H 0.543934940 0.711637760 0.917391980 H11 H 0.364759650 0.109174570 1.072812310 H12 H 0.239150760 0.424136790 1.075973580 H13 H 0.234821930 0.507958520 0.687022920 H14 H 0.360423670 0.192976910 0.683855980 #END data_TH5_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 28.3363 _cell_length_b 13.5646 _cell_length_c 22.0102 _cell_angle_alpha 90.0 _cell_angle_beta 139.1157 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.198209520 0.298929180 0.739312460 C2 C 0.054761600 0.537706330 0.644342800 C3 C 0.254340250 0.297668520 0.685568490 C4 C 0.297042690 0.346173710 0.683951360 C5 C 0.173026620 0.469578220 0.743664150 C6 C 0.327912800 0.437824210 0.727759010 C7 C 0.023891260 0.446056220 0.600537270 C8 C 0.316110940 0.481066600 0.773226970 C9 C 0.248872040 0.294854830 0.843345860 C10 C 0.068058260 0.365787710 0.628670000 C11 C 0.255340500 0.468548850 0.820387530 C12 C 0.273891800 0.432690360 0.774484660 C13 C 0.313051880 0.221523470 0.989340870 C14 C 0.242967110 0.340873250 0.730599420 C15 C 0.265254140 0.212669210 0.893818160 C16 C 0.142100570 0.377762940 0.699778050 C17 C 0.129832600 0.549187550 0.716330160 C18 C 0.327020250 0.396065270 0.981477670 C19 C 0.279796170 0.386671700 0.887232680 C20 C 0.343918230 0.313174590 1.033147810 C21 C 0.411523470 0.241874490 1.185686080 C22 C 0.377708670 0.141475360 1.137696790 C23 C -0.099458770 0.511986570 0.496121940 C24 C -0.065641410 0.612389490 0.544104030 C25 C 0.385079600 0.447590830 0.681701260 C26 C 0.351257750 0.347194810 0.633705310 N1 N 0.310204160 0.305901890 0.639545920 N2 N 0.370002830 0.483442010 0.724405580 N3 N 0.331387330 0.141044120 1.043435730 N4 N 0.391177890 0.318587130 1.128295590 N5 N -0.051024980 0.437986810 0.529251000 N6 N 0.008775100 0.615522890 0.614113490 O1 O 0.390928090 0.068407100 1.179829280 O2 O 0.452923920 0.252445830 1.267801290 O3 O -0.163869710 0.499189010 0.433891170 O4 O -0.101878290 0.683243330 0.521840970 O5 O 0.422148450 0.491652280 0.681791050 O6 O 0.360142300 0.307617240 0.593799680 H1 H 0.174204300 0.227664890 0.705248480 H2 H 0.230694210 0.226743910 0.651444430 H3 H 0.340255480 0.552038740 0.806921940 H4 H 0.043616260 0.295155310 0.594299960 H5 H 0.279340460 0.539815990 0.854447560 H6 H 0.241655480 0.141383140 0.860578670 H7 H 0.153184940 0.620448410 0.749785850 H8 H 0.351208600 0.466675830 1.016060540 H9 H -0.074099770 0.372253080 0.496963370 H10 H 0.030285940 0.682158530 0.645088730 H11 H 0.413895600 0.384283830 1.160898560 H12 H 0.309518630 0.074374780 1.012767260 H13 H 0.288261130 0.239759870 0.607589450 H14 H 0.392651610 0.549661930 0.755727770 #END data_TH5_01393 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 21.6803 _cell_length_b 21.6803 _cell_length_c 21.9187 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.600472680 0.063793250 0.176017070 C2 C 0.640070940 0.231974020 0.272830720 C3 C 0.520806110 -0.011412560 0.224570780 C4 C 0.460403060 -0.020895590 0.245290420 C5 C 0.576020860 0.168887030 0.208518500 C6 C 0.416992230 0.026883990 0.241677430 C7 C 0.683482720 0.184196080 0.276442270 C8 C 0.433939570 0.084196960 0.217342820 C9 C 0.589485900 0.085901610 0.110691770 C10 C 0.672935020 0.128448070 0.245824720 C11 C 0.520132110 0.152220340 0.169330740 C12 C 0.493654210 0.093162750 0.197000850 C13 C 0.602166080 0.089076740 0.001711320 C14 C 0.537143150 0.045296400 0.200619250 C15 C 0.617479130 0.063582260 0.058470340 C16 C 0.619510300 0.121022080 0.212137690 C17 C 0.586064780 0.224056720 0.238596680 C18 C 0.530618400 0.159194840 0.051240310 C19 C 0.545998270 0.133769220 0.107072060 C20 C 0.558758750 0.136859040 -0.001901740 C21 C 0.569792100 0.142363200 -0.114404390 C22 C 0.617344630 0.090021240 -0.110446170 C23 C 0.751542920 0.246994160 0.342892320 C24 C 0.703983710 0.299331730 0.338940600 C25 C 0.335863620 -0.039103400 0.287571450 C26 C 0.383419950 -0.091442520 0.291533800 N1 N 0.441531260 -0.077145200 0.269830080 N2 N 0.357438740 0.015410360 0.262832400 N3 N 0.629008520 0.068288340 -0.052311690 N4 N 0.544923670 0.160851540 -0.059310380 N5 N 0.736550770 0.194085620 0.311014310 N6 N 0.652459100 0.286639810 0.304013930 O1 O 0.642566090 0.069551060 -0.155180860 O2 O 0.555389170 0.165491880 -0.162437510 O3 O 0.798605220 0.252066820 0.371899100 O4 O 0.711419390 0.348005280 0.364661100 O5 O 0.283414290 -0.045483740 0.304958300 O6 O 0.370593310 -0.141426550 0.312227610 H1 H 0.634228950 0.026642350 0.178826570 H2 H 0.554057070 -0.048704470 0.227571420 H3 H 0.399981940 0.120878590 0.214752990 H4 H 0.706834560 0.091752620 0.248918490 H5 H 0.486378920 0.189374230 0.166523720 H6 H 0.651139770 0.026607900 0.060765570 H7 H 0.552755470 0.261334280 0.236095090 H8 H 0.497075580 0.196198700 0.047941960 H9 H 0.768324850 0.160002160 0.314045570 H10 H 0.621532130 0.321558630 0.301832630 H11 H 0.513659840 0.195375480 -0.062642290 H12 H 0.660442160 0.033807080 -0.050424330 H13 H 0.472373670 -0.112084360 0.272743850 H14 H 0.325582070 0.049474630 0.260521810 #END data_TH5_01394 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 43.7108 _cell_length_b 9.6582 _cell_length_c 14.6957 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.875771430 0.854068290 0.985466730 C2 C 0.952014890 0.870904490 1.170597550 C3 C 0.876189010 0.660499860 0.862248840 C4 C 0.876787610 0.518466890 0.842881500 C5 C 0.904594600 0.773305480 1.117839280 C6 C 0.877532010 0.421834050 0.914022630 C7 C 0.951270210 0.967540100 1.099459350 C8 C 0.877679540 0.467133130 1.004605110 C9 C 0.848071920 0.864729220 1.048574810 C10 C 0.926986670 0.966739350 1.037215030 C11 C 0.877149410 0.675229210 1.117129490 C12 C 0.877086710 0.607504980 1.023112850 C13 C 0.800215800 0.952946400 1.104875160 C14 C 0.876340340 0.704312410 0.951843140 C15 C 0.823974260 0.956783650 1.040910410 C16 C 0.903848870 0.870113460 1.046571110 C17 C 0.928476570 0.773364680 1.179570380 C18 C 0.825465050 0.763430420 1.183271580 C19 C 0.848818060 0.767925230 1.119846830 C20 C 0.800961030 0.856320920 1.176019880 C21 C 0.751665880 0.942718770 1.237375660 C22 C 0.750850080 1.048571160 1.159441530 C23 C 1.000112040 1.072686450 1.150524330 C24 C 1.000929310 0.966816290 1.228449620 C25 C 0.878037240 0.225747000 0.805036240 C26 C 0.877224250 0.331605100 0.727103840 N1 N 0.876670550 0.468774450 0.753805700 N2 N 0.878113120 0.281583090 0.891615150 N3 N 0.775399160 1.043369290 1.100289910 N4 N 0.776843440 0.856194470 1.238110000 N5 N 0.975166460 1.062674610 1.093132850 N6 N 0.976607670 0.875486750 1.230941660 O1 O 0.730141110 1.130248120 1.150913340 O2 O 0.731634000 0.936193000 1.293765270 O3 O 1.019951710 1.158310740 1.140557620 O4 O 1.021451670 0.964226010 1.283397820 O5 O 0.878578640 0.102588100 0.791096150 O6 O 0.877091470 0.296640890 0.648235210 H1 H 0.875192990 0.929209800 0.930150890 H2 H 0.875613820 0.734448780 0.806676340 H3 H 0.878258480 0.391473240 1.059173430 H4 H 0.926629220 1.041992430 0.982387540 H5 H 0.877729830 0.600092760 1.172448110 H6 H 0.823177060 1.031989010 0.986095430 H7 H 0.929270910 0.699011210 1.234885320 H8 H 0.825821930 0.689039430 1.238605100 H9 H 0.974941730 1.133107960 1.042113330 H10 H 0.977459430 0.806344460 1.282660620 H11 H 0.777063570 0.786998830 1.289856300 H12 H 0.774544990 1.113737970 1.049290580 H13 H 0.876140680 0.537325140 0.701709670 H14 H 0.878654750 0.210568970 0.942264800 #END data_TH5_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,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 42.6082 _cell_length_b 14.0762 _cell_length_c 11.0024 _cell_angle_alpha 90.0 _cell_angle_beta 102.1886 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.156866700 0.949210440 0.959826880 C2 C 0.215522130 0.846890380 0.713368200 C3 C 0.109915340 1.063681940 0.867340390 C4 C 0.081302040 1.078167620 0.779561730 C5 C 0.167232760 0.846058090 0.793820890 C6 C 0.068758070 1.005518290 0.696231060 C7 C 0.228066690 0.919536630 0.796700650 C8 C 0.084814780 0.918308670 0.700589410 C9 C 0.149218280 0.858890390 1.025072340 C10 C 0.210002050 0.955514690 0.879014720 C11 C 0.133651780 0.814756810 0.805605010 C12 C 0.113042160 0.904613260 0.787515170 C13 C 0.145243540 0.757199220 1.196885290 C14 C 0.125608440 0.977393240 0.870998120 C15 C 0.153519820 0.844805650 1.151920130 C16 C 0.179799620 0.918837250 0.877302010 C17 C 0.184899550 0.810141400 0.712260610 C18 C 0.128422400 0.699428330 0.985175840 C19 C 0.136652720 0.786108010 0.941591600 C20 C 0.132701720 0.684547500 1.113556130 C21 C 0.128014200 0.576331770 1.286753930 C22 C 0.141754310 0.655917490 1.378037550 C23 C 0.278432740 0.923779930 0.717690350 C24 C 0.264689280 0.844203750 0.626393710 C25 C 0.022506040 1.106004540 0.598055840 C26 C 0.036248890 1.185591700 0.689335010 N1 N 0.064535050 1.163768480 0.771888960 N2 N 0.040235870 1.023038000 0.610464510 N3 N 0.149093900 0.739284640 1.323811320 N4 N 0.124799670 0.598546090 1.162389990 N5 N 0.258627810 0.953968530 0.794574870 N6 N 0.234328530 0.813237430 0.633156510 O1 O 0.145790670 0.645814640 1.489221710 O2 O 0.120598280 0.499931750 1.321888110 O3 O 0.304708890 0.957240560 0.721465090 O4 O 0.279513630 0.811375440 0.554096390 O5 O -0.002064860 1.115784350 0.521112890 O6 O 0.023129410 1.261681970 0.688431790 H1 H 0.166621350 1.005699540 1.024622610 H2 H 0.119421260 1.120383220 0.931429240 H3 H 0.074900670 0.862535800 0.635660020 H4 H 0.219934960 1.011756900 0.943149460 H5 H 0.123899390 0.758267230 0.740806350 H6 H 0.163210340 0.900578260 1.217217450 H7 H 0.175411730 0.753905490 0.647384540 H8 H 0.118695870 0.642719650 0.921460970 H9 H 0.268006740 1.006431100 0.854223330 H10 H 0.225588370 0.760784090 0.572444030 H11 H 0.115715050 0.545409630 1.103354540 H12 H 0.158126770 0.791072920 1.385125530 H13 H 0.073302400 1.216904260 0.831446500 H14 H 0.030884140 0.971246070 0.549679670 #END data_TH5_01396 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 25.4413 _cell_length_b 25.4413 _cell_length_c 25.4413 _cell_angle_alpha 119.005 _cell_angle_beta 119.005 _cell_angle_gamma 119.005 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.672304400 0.475749300 0.867940120 C2 C 0.591047970 0.215044280 0.747991000 C3 C 0.841450330 0.654632020 0.949074380 C4 C 0.848162540 0.652827440 0.896872880 C5 C 0.521007420 0.236265250 0.672335250 C6 C 0.713367730 0.493668980 0.728727850 C7 C 0.725837620 0.374197680 0.916132440 C8 C 0.571723130 0.336150370 0.612611080 C9 C 0.488046840 0.330304110 0.715276850 C10 C 0.758053950 0.464636680 0.962225160 C11 C 0.422837300 0.181191380 0.556751400 C12 C 0.566139640 0.339121060 0.665200680 C13 C 0.270886550 0.197086440 0.576250220 C14 C 0.701176260 0.498566520 0.833648280 C15 C 0.447793450 0.343849910 0.730435310 C16 C 0.656043480 0.395708660 0.840782120 C17 C 0.488324950 0.146153950 0.625757290 C18 C 0.178061440 0.025363030 0.393972800 C19 C 0.353006360 0.170855000 0.546827150 C20 C 0.136089580 0.037924120 0.408105610 C21 C -0.094056650 -0.106833870 0.256932430 C22 C 0.053606820 0.067519610 0.441127840 C23 C 0.804316620 0.359751410 1.001972180 C24 C 0.656668700 0.185411200 0.817783310 C25 C 0.858598000 0.645240430 0.786050490 C26 C 1.006267970 0.819595290 0.970252580 N1 N 0.986544700 0.806349880 1.008070220 N2 N 0.725431320 0.498039860 0.682352260 N3 N 0.223085190 0.203630150 0.584036940 N4 N -0.038037700 -0.104693460 0.258315610 N5 N 0.824743730 0.437848790 1.033521140 N6 N 0.563628140 0.129539500 0.707803400 O1 O 0.022739000 0.083507170 0.458745750 O2 O -0.247938530 -0.236090550 0.121095960 O3 O 0.895554900 0.423261660 1.110820630 O4 O 0.624911950 0.103685510 0.773186950 O5 O 0.859733830 0.638342510 0.736320470 O6 O 1.130442750 0.957962690 1.073995420 H1 H 0.777116230 0.599504760 0.998684970 H2 H 0.946469790 0.778546930 1.079525810 H3 H 0.468057510 0.213657180 0.482742550 H4 H 0.862722610 0.587744220 1.092735800 H5 H 0.318027670 0.057434220 0.426009420 H6 H 0.551142030 0.466446510 0.859958500 H7 H 0.384299340 0.022848410 0.495941720 H8 H 0.072714440 -0.098459520 0.263171200 H9 H 0.922537450 0.552633630 1.155438780 H10 H 0.466757640 0.014470780 0.586883590 H11 H -0.136816870 -0.220509450 0.135971760 H12 H 0.318986320 0.317680360 0.704539730 H13 H 1.084873470 0.922312060 1.129923600 H14 H 0.629071400 0.384132580 0.561352630 #END data_TH5_01397 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 13.6205 _cell_length_b 13.5117 _cell_length_c 30.6478 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.142922470 0.671988480 0.362651120 C2 C 0.189629260 0.418937530 0.279852020 C3 C -0.037660100 0.718403220 0.381430530 C4 C -0.126966310 0.689658120 0.400259260 C5 C 0.151621030 0.493886250 0.349010740 C6 C -0.136448110 0.595578210 0.419073880 C7 C 0.199114640 0.513016100 0.261037580 C8 C -0.056634800 0.530144150 0.419078220 C9 C 0.214833010 0.654671510 0.400175370 C10 C 0.184699010 0.597941160 0.286483360 C11 C 0.125374960 0.497872530 0.397471170 C12 C 0.031240630 0.559110970 0.400422970 C13 C 0.344563360 0.693214910 0.450647520 C14 C 0.040740160 0.653361700 0.381575140 C15 C 0.283887970 0.720825890 0.415789600 C16 C 0.161121150 0.588134980 0.330162130 C17 C 0.165720070 0.409681190 0.324132940 C18 C 0.264923320 0.532566470 0.453435360 C19 C 0.205336990 0.560420150 0.419023160 C20 C 0.335086910 0.599133140 0.469460300 C21 C 0.468356610 0.634463230 0.522368840 C22 C 0.478740020 0.737524490 0.501759220 C23 C 0.238758470 0.440163290 0.188871440 C24 C 0.228358580 0.337102340 0.209481240 C25 C -0.309769150 0.628577850 0.439201860 C26 C -0.299384380 0.731635850 0.418588040 N1 N -0.208264940 0.752337460 0.400982920 N2 N -0.226633600 0.570091570 0.437428710 N3 N 0.415334380 0.757048560 0.467628260 N4 N 0.396979480 0.574796420 0.504070280 N5 N 0.222986670 0.518735250 0.216871400 N6 N 0.204620830 0.336492750 0.253318290 O1 O 0.538285090 0.796896030 0.514649410 O2 O 0.519238950 0.607980240 0.552433920 O3 O 0.259285160 0.451158770 0.150860010 O4 O 0.240208810 0.262235040 0.188639270 O5 O -0.385483300 0.601116700 0.455718220 O6 O -0.366449640 0.790032470 0.417926260 H1 H 0.150297140 0.745141370 0.348020650 H2 H -0.031091090 0.791399620 0.366953200 H3 H -0.064748060 0.457483280 0.433727920 H4 H 0.192213500 0.670422880 0.271599930 H5 H 0.118002750 0.424716310 0.412098630 H6 H 0.291821070 0.793833400 0.401458710 H7 H 0.158556840 0.336507870 0.338379240 H8 H 0.258185630 0.459913990 0.468230270 H9 H 0.230092250 0.586176380 0.202827790 H10 H 0.198019230 0.268059120 0.266447480 H11 H 0.390993070 0.507114610 0.517991520 H12 H 0.423042510 0.825241450 0.454375140 H13 H -0.202533960 0.820510970 0.387514130 H14 H -0.234594620 0.502393700 0.451137810 #END data_TH5_01398 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.3478 _cell_length_b 17.6771 _cell_length_c 17.6545 _cell_angle_alpha 90.0 _cell_angle_beta 141.7194 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.219006020 0.538354930 0.927301330 C2 C 0.150908760 0.426161280 1.043208080 C3 C 0.313735430 0.648020860 1.063567360 C4 C 0.383956220 0.671078600 1.178371090 C5 C 0.237630900 0.449731040 1.056218390 C6 C 0.432584250 0.618624830 1.274051810 C7 C 0.102279630 0.478612390 0.947525310 C8 C 0.411041530 0.543059270 1.255029940 C9 C 0.237106680 0.472661230 0.897791150 C10 C 0.121645490 0.516776710 0.906150790 C11 C 0.309002000 0.441277430 1.104378960 C12 C 0.341634510 0.520783480 1.141438520 C13 C 0.232798350 0.398412830 0.778072510 C14 C 0.292919150 0.573331750 1.045584170 C15 C 0.210655230 0.462082690 0.790594750 C16 C 0.188914740 0.502278360 0.960364680 C17 C 0.218956080 0.411815950 1.097619000 C18 C 0.307954450 0.357116580 0.982047420 C19 C 0.285820550 0.420110810 0.993642860 C20 C 0.281422060 0.345956210 0.873748840 C21 C 0.279263630 0.266973390 0.754830830 C22 C 0.225996350 0.324435970 0.650019810 C23 C 0.010604790 0.456759420 0.929617990 C24 C 0.063879660 0.399305600 1.034443740 C25 C 0.528691000 0.716930430 1.415413980 C26 C 0.475418600 0.774392770 1.310601980 N1 N 0.407689420 0.745657430 1.201387210 N2 N 0.501888250 0.644048120 1.386734660 N3 N 0.207789480 0.385056490 0.671989180 N4 N 0.301978790 0.283438620 0.857327120 N5 N 0.035177730 0.491114720 0.896084720 N6 N 0.129375900 0.389505080 1.081427510 O1 O 0.201955720 0.316790360 0.555368950 O2 O 0.299610510 0.211462630 0.747507300 O3 O -0.048486620 0.470628470 0.880432900 O4 O 0.049177020 0.365315290 1.072602010 O5 O 0.589600460 0.734623530 1.515569950 O6 O 0.491942050 0.839961600 1.323438650 H1 H 0.181192670 0.579140370 0.852901370 H2 H 0.276511890 0.689075190 0.990110060 H3 H 0.449103490 0.502905490 1.329709080 H4 H 0.083602770 0.557272920 0.832024790 H5 H 0.346811240 0.400490500 1.178777710 H6 H 0.172995030 0.502348320 0.715979130 H7 H 0.256199630 0.371101430 1.171625060 H8 H 0.345573660 0.316167250 1.055559390 H9 H -0.000514080 0.528832760 0.826899450 H10 H 0.163920740 0.351473880 1.150440690 H11 H 0.337065600 0.245067880 0.925626330 H12 H 0.172643460 0.422442440 0.602100520 H13 H 0.373172710 0.784186630 1.133178120 H14 H 0.537606910 0.606819210 1.456710490 #END data_TH5_01399 loop_ _symmetry_equiv_pos_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 12.1839 _cell_length_b 20.7226 _cell_length_c 10.7946 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.307162640 0.636797680 0.227043400 C2 C 0.177085550 0.443955380 0.248501740 C3 C 0.223941480 0.723094080 0.374923990 C4 C 0.203354730 0.742572730 0.497039170 C5 C 0.289779350 0.530705990 0.324279750 C6 C 0.237418420 0.703802140 0.596268800 C7 C 0.143024600 0.482724290 0.149270220 C8 C 0.292101280 0.645511630 0.573486950 C9 C 0.431252930 0.625987910 0.229346130 C10 C 0.182781570 0.545890750 0.137766960 C11 C 0.370204370 0.565043530 0.410688630 C12 C 0.312082220 0.626650050 0.452678700 C13 C 0.618570000 0.635587630 0.161399430 C14 C 0.277958910 0.665491370 0.353269790 C15 C 0.507083460 0.650135710 0.146041990 C16 C 0.255654940 0.569545660 0.224870640 C17 C 0.250942390 0.468309970 0.336336750 C18 C 0.575246020 0.572549210 0.344593910 C19 C 0.465378480 0.587145220 0.328752440 C20 C 0.652633580 0.596813560 0.260623240 C21 C 0.847308460 0.604900150 0.195238590 C22 C 0.809992790 0.647373560 0.086540590 C23 C 0.025286210 0.395112580 0.066499690 C24 C 0.062591260 0.352644110 0.175211750 C25 C 0.162082720 0.781432130 0.749106320 C26 C 0.124759520 0.823901260 0.640403640 N1 N 0.149224520 0.800162900 0.524001620 N2 N 0.215208420 0.725058830 0.716223130 N3 N 0.698361290 0.658682160 0.080121350 N4 N 0.764346910 0.583568850 0.272330280 N5 N 0.069462660 0.456519040 0.064076930 N6 N 0.135450580 0.381416540 0.256295200 O1 O 0.874162820 0.669166900 0.012304830 O2 O 0.942568010 0.591318090 0.211572500 O3 O -0.038187410 0.375860610 -0.011015500 O4 O 0.030187280 0.298013450 0.188276240 O5 O 0.145824290 0.796550470 0.855540850 O6 O 0.077395730 0.874399030 0.656273580 H1 H 0.280675430 0.666943130 0.149883290 H2 H 0.197232210 0.753462550 0.298771200 H3 H 0.318124250 0.615853810 0.650963140 H4 H 0.155892530 0.575503180 0.060604210 H5 H 0.396687210 0.534894030 0.487844820 H6 H 0.481576670 0.680195470 0.068918550 H7 H 0.276794010 0.437897420 0.412801260 H8 H 0.602476720 0.542577300 0.421089880 H9 H 0.044124440 0.483940260 -0.008085710 H10 H 0.159299720 0.352847060 0.327455720 H11 H 0.790187620 0.555635240 0.343535600 H12 H 0.675003130 0.686742050 0.008012230 H13 H 0.124116520 0.828666710 0.453296870 H14 H 0.239308100 0.697572020 0.788833270 #END data_TH5_01400 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 18.1332 _cell_length_b 20.9023 _cell_length_c 8.2644 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.734651050 0.010465560 0.120388420 C2 C 0.946006020 -0.078881860 0.192850640 C3 C 0.733663260 0.127537590 0.013125400 C4 C 0.753323760 0.170203210 -0.110332930 C5 C 0.846486560 -0.042576650 0.023726980 C6 C 0.790872930 0.147912650 -0.247464160 C7 C 0.908456600 -0.056593790 0.329982000 C8 C 0.808802800 0.082933730 -0.261278040 C9 C 0.691319840 -0.040224350 0.026922230 C10 C 0.839464240 -0.027119480 0.313406660 C11 C 0.804144600 -0.030788450 -0.133401450 C12 C 0.789193540 0.041152900 -0.138861620 C13 C 0.590108100 -0.110687550 -0.033416650 C14 C 0.751575180 0.063483550 -0.001484040 C15 C 0.622365820 -0.064009520 0.065580250 C16 C 0.808869910 -0.020246840 0.161105590 C17 C 0.914603480 -0.071721290 0.038994730 C18 C 0.697504990 -0.108619200 -0.208812660 C19 C 0.728937770 -0.062557230 -0.110454040 C20 C 0.627658810 -0.132981600 -0.170541170 C21 C 0.525087380 -0.206650280 -0.239164360 C22 C 0.483953340 -0.182229780 -0.088947050 C23 C 1.009275020 -0.092986370 0.510733970 C24 C 1.050412670 -0.117397150 0.360508450 C25 C 0.794452280 0.256877200 -0.366058400 C26 C 0.753323780 0.281296440 -0.215830210 N1 N 0.736613270 0.235221480 -0.101656800 N2 N 0.809352200 0.192042280 -0.367297360 N3 N 0.520749560 -0.136255990 0.000050510 N4 N 0.593492340 -0.179444640 -0.265576960 N5 N 0.941761480 -0.064722140 0.480641840 N6 N 1.014496770 -0.107902180 0.215001980 O1 O 0.423726110 -0.202039550 -0.052003540 O2 O 0.499123750 -0.246796450 -0.327383460 O3 O 1.034503640 -0.098291130 0.645246260 O4 O 1.109918040 -0.143031970 0.369861400 O5 O 0.812341590 0.292140290 -0.474884240 O6 O 0.736954090 0.336905250 -0.199487650 H1 H 0.705454720 0.027796770 0.227020200 H2 H 0.704602050 0.145283770 0.118776580 H3 H 0.837879040 0.066170570 -0.367931520 H4 H 0.810856580 -0.010031360 0.420339940 H5 H 0.833345120 -0.048121730 -0.240025560 H6 H 0.592831330 -0.047075780 0.171452620 H7 H 0.944128350 -0.089144820 -0.066380890 H8 H 0.726107930 -0.126202170 -0.315237930 H9 H 0.915302860 -0.048870090 0.580788330 H10 H 1.042271770 -0.124235520 0.117091170 H11 H 0.619936210 -0.196008670 -0.365002880 H12 H 0.492964360 -0.120627080 0.098680470 H13 H 0.709519190 0.252027390 -0.003339470 H14 H 0.836481310 0.176654310 -0.467042860 #END data_TH5_01401 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 21.5512 _cell_length_b 12.0378 _cell_length_c 7.4481 _cell_angle_alpha 96.1395 _cell_angle_beta 86.0443 _cell_angle_gamma 87.6082 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.789862010 0.098119990 0.036407070 C2 C 0.642257790 0.130421660 -0.318507130 C3 C 0.868921990 -0.072644800 -0.039452090 C4 C 0.913703490 -0.130719250 -0.164114920 C5 C 0.748666170 0.146294280 -0.244655530 C6 C 0.928483440 -0.090426380 -0.330796270 C7 C 0.627476890 0.090132880 -0.151825130 C8 C 0.898496060 0.007980870 -0.372991160 C9 C 0.815000520 0.215329510 0.056841350 C10 C 0.673726720 0.077948620 -0.031081100 C11 C 0.817214690 0.172691000 -0.272073370 C12 C 0.854354200 0.064774370 -0.249174960 C13 C 0.847228670 0.386393470 0.212465510 C14 C 0.839548460 0.024409850 -0.082190810 C15 C 0.823588330 0.279986210 0.217343570 C16 C 0.733859060 0.105930130 -0.077673980 C17 C 0.703304210 0.158572510 -0.364625570 C18 C 0.853157150 0.360619740 -0.116187350 C19 C 0.829805150 0.255697600 -0.110140990 C20 C 0.862004610 0.426690170 0.045785960 C21 C 0.895922540 0.604896960 0.198396150 C22 C 0.879734030 0.560755250 0.380986550 C23 C 0.517097790 0.071909590 -0.220131990 C24 C 0.533291110 0.116035210 -0.402735340 C25 C 1.005598980 -0.248462860 -0.423064920 C26 C 0.989404420 -0.292606890 -0.240477640 N1 N 0.944679220 -0.228936730 -0.127829620 N2 N 0.973309410 -0.150885680 -0.450715290 N3 N 0.856775400 0.454951500 0.370209170 N4 N 0.885396320 0.533013820 0.047325440 N5 N 0.566154270 0.063157590 -0.111559730 N6 N 0.594785490 0.141211590 -0.434437860 O1 O 0.886702420 0.615161490 0.523346200 O2 O 0.916388000 0.696069330 0.188637950 O3 O 0.465065020 0.046811110 -0.175546460 O4 O 0.494751380 0.127685940 -0.510290960 O5 O 1.043883120 -0.296140550 -0.533960310 O6 O 1.014191630 -0.377068840 -0.199260320 H1 H 0.778367960 0.066790710 0.166013870 H2 H 0.857823460 -0.104547950 0.089202830 H3 H 0.910278010 0.038455570 -0.502398400 H4 H 0.661794900 0.046683930 0.097606000 H5 H 0.828703880 0.204020410 -0.401682870 H6 H 0.812298420 0.249579500 0.347089130 H7 H 0.714255290 0.189692400 -0.493993980 H8 H 0.864742700 0.392601630 -0.244498830 H9 H 0.554775860 0.033963640 0.008321290 H10 H 0.604756390 0.170197510 -0.555296690 H11 H 0.896282970 0.563245080 -0.072006970 H12 H 0.846314270 0.426988800 0.491606640 H13 H 0.934490740 -0.259071210 -0.008017340 H14 H 0.984472870 -0.122820820 -0.571626310 #END data_TH5_01402 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 21.4795 _cell_length_b 17.9928 _cell_length_c 16.2292 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.954807800 0.781979060 0.305638910 C2 C 0.811788470 0.614367770 0.302301910 C3 C 1.065437740 0.741941260 0.353710850 C4 C 1.117221410 0.695947830 0.341165900 C5 C 0.902326730 0.674192740 0.245643220 C6 C 1.117577170 0.644953370 0.275864090 C7 C 0.811430860 0.665363020 0.367601800 C8 C 1.066149030 0.639897430 0.223040690 C9 C 0.948032020 0.819138610 0.221413550 C10 C 0.856905190 0.721076100 0.371749160 C11 C 0.955465410 0.687602410 0.184783950 C12 C 1.015231790 0.685498630 0.235867220 C13 C 0.936184870 0.919550130 0.124821550 C14 C 1.014875910 0.736586300 0.301286070 C15 C 0.941982140 0.894418790 0.206181760 C16 C 0.901969530 0.725279160 0.311062130 C17 C 0.857619850 0.619030840 0.241077170 C18 C 0.942686990 0.792378120 0.075511220 C19 C 0.948386070 0.768051990 0.155993420 C20 C 0.936536190 0.868555970 0.059519980 C21 C 0.924348370 0.969670410 -0.043100170 C22 C 0.923961250 1.025532090 0.028435130 C23 C 0.718080280 0.606093180 0.429051120 C24 C 0.718475370 0.550224830 0.357520770 C25 C 1.223081690 0.600661880 0.313930360 C26 C 1.222689810 0.656520290 0.385469970 N1 N 1.169377470 0.699082960 0.392189080 N2 N 1.170066570 0.600298780 0.265691790 N3 N 0.929963180 0.994804960 0.106066410 N4 N 0.930641340 0.896021170 -0.020432320 N5 N 0.764973950 0.658646800 0.427137240 N6 N 0.765663310 0.559866310 0.300638930 O1 O 0.918757720 1.091558580 0.017146210 O2 O 0.919478500 0.989159090 -0.113986170 O3 O 0.679372520 0.603893270 0.482928680 O4 O 0.680101640 0.501473980 0.351809770 O5 O 1.266794910 0.560094680 0.301148340 O6 O 1.266073910 0.662485490 0.432295400 H1 H 0.954529440 0.821630780 0.356415840 H2 H 1.065634220 0.781231180 0.404443550 H3 H 1.066895500 0.600234240 0.172675280 H4 H 0.856212510 0.760274760 0.422560970 H5 H 0.955739430 0.647948370 0.134009220 H6 H 0.941655600 0.934356360 0.256288010 H7 H 0.857477700 0.579280840 0.190786500 H8 H 0.942903460 0.753365240 0.024516410 H9 H 0.764114960 0.695078270 0.474665130 H10 H 0.765324190 0.522643520 0.253859100 H11 H 0.930819570 0.859862860 -0.068229060 H12 H 0.929626220 1.032294840 0.152583530 H13 H 1.169795060 0.735630610 0.439617830 H14 H 1.171001720 0.563202890 0.218802170 #END data_TH5_01403 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 31.4865 _cell_length_b 33.5942 _cell_length_c 11.4802 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.901313940 0.865667860 0.896160780 C2 C 1.016811410 0.927918400 0.811862430 C3 C 0.837243970 0.907936960 0.968423530 C4 C 0.808245340 0.938555620 0.945094230 C5 C 0.945433230 0.906973280 0.769193060 C6 C 0.809886270 0.958907730 0.838590960 C7 C 1.015171450 0.907565410 0.918363000 C8 C 0.840528260 0.948663330 0.755307370 C9 C 0.894856490 0.838316150 0.791234300 C10 C 0.978358130 0.886808280 0.950206060 C11 C 0.904351420 0.903333940 0.699053370 C12 C 0.869028440 0.918407530 0.779046210 C13 C 0.882646070 0.776848930 0.689114240 C14 C 0.867383980 0.898018080 0.885741060 C15 C 0.887981600 0.797666160 0.793865280 C16 C 0.943789830 0.886584290 0.875887360 C17 C 0.981640260 0.927535770 0.737087490 C18 C 0.891269690 0.838389860 0.580748500 C19 C 0.896501920 0.858704650 0.684537720 C20 C 0.884289880 0.797200200 0.582610620 C21 C 0.871775820 0.734795390 0.472365300 C22 C 0.869976620 0.712501230 0.589035290 C23 C 1.088673730 0.928195380 0.967318820 C24 C 1.090468890 0.950494660 0.850654830 C25 C 0.749012390 1.001653520 0.894800930 C26 C 0.747217050 0.979360630 1.011474960 N1 N 0.777243140 0.949738270 1.025397880 N2 N 0.780422080 0.989163690 0.819087860 N3 N 0.875632230 0.735877530 0.686858090 N4 N 0.878818220 0.775300870 0.480544300 N5 N 1.050897410 0.908747030 0.990032280 N6 N 1.054075650 0.948170510 0.783722130 O1 O 0.864029250 0.677044800 0.594210230 O2 O 0.867319890 0.717913640 0.380343160 O3 O 1.118310120 0.927821700 1.034025630 O4 O 1.121598830 0.968703160 0.820172070 O5 O 0.724600000 1.028196850 0.871520290 O6 O 0.721311690 0.987333660 1.085404680 H1 H 0.900039170 0.849842430 0.978974490 H2 H 0.835700650 0.892367910 1.051140370 H3 H 0.841526560 0.964605270 0.673137520 H4 H 0.977416970 0.871150520 1.032847510 H5 H 0.905629510 0.919160040 0.616241150 H6 H 0.886652890 0.781628970 0.875841170 H7 H 0.983239460 0.943386430 0.654837790 H8 H 0.892486650 0.853860930 0.497833300 H9 H 1.050186130 0.894186600 1.067219530 H10 H 1.055731310 0.963007790 0.707097320 H11 H 0.879922240 0.789589900 0.402958280 H12 H 0.874367450 0.720773230 0.763091360 H13 H 0.775670300 0.935314050 1.102708370 H14 H 0.781215560 1.004130410 0.742574780 #END data_TH5_01404 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 36.7681 _cell_length_b 19.1445 _cell_length_c 11.7339 _cell_angle_alpha 90.0 _cell_angle_beta 132.0881 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.416104070 0.725262660 0.566053300 C2 C 0.365911150 0.722772700 0.808453860 C3 C 0.391450630 0.620480410 0.385090630 C4 C 0.353683040 0.581120560 0.256539540 C5 C 0.353427130 0.740326650 0.581332220 C6 C 0.304634130 0.598890880 0.174074460 C7 C 0.414960110 0.705004870 0.890920780 C8 C 0.293301560 0.656038130 0.220076950 C9 C 0.403350020 0.799092600 0.499497940 C10 C 0.433238440 0.704952510 0.817713310 C11 C 0.325328500 0.758150620 0.413435570 C12 C 0.330802720 0.694601370 0.347090850 C13 C 0.417086920 0.912355980 0.445550570 C14 C 0.379940300 0.676799780 0.429703100 C15 C 0.434687210 0.846357180 0.513987530 C16 C 0.402564420 0.722525090 0.663946920 C17 C 0.335087250 0.740509030 0.652690570 C18 C 0.336540880 0.881919840 0.348987130 C19 C 0.354212860 0.816896440 0.416888240 C20 C 0.368039190 0.930128570 0.363094740 C21 C 0.379901650 1.047704890 0.303613620 C22 C 0.433631790 1.028236690 0.393945140 C23 C 0.430126990 0.686094050 1.128902910 C24 C 0.376393830 0.705552010 1.038558930 C25 C 0.275273130 0.501085570 -0.008250610 C26 C 0.329004380 0.481615550 0.082094260 N1 N 0.363263970 0.523863540 0.206695570 N2 N 0.268249560 0.558285930 0.046950710 N3 N 0.447115210 0.961927360 0.456643820 N4 N 0.352102790 0.996356360 0.296919420 N5 N 0.444302710 0.687712360 1.045644670 N6 N 0.349289630 0.722136940 0.885899110 O1 O 0.461878630 1.068328030 0.408642430 O2 O 0.363383380 1.104010450 0.243032350 O3 O 0.457807740 0.670538710 1.263182050 O4 O 0.359306370 0.706199280 1.097564660 O5 O 0.241733360 0.468448760 -0.119518840 O6 O 0.340230080 0.432753180 0.046105120 H1 H 0.454243450 0.711445710 0.630179320 H2 H 0.429299020 0.606285220 0.448127670 H3 H 0.255211730 0.669352410 0.155444590 H4 H 0.471264750 0.691115050 0.882596780 H5 H 0.287189770 0.771967320 0.349319970 H6 H 0.472719020 0.833120600 0.577569510 H7 H 0.297175710 0.754185590 0.589900050 H8 H 0.298636120 0.896199360 0.284911290 H9 H 0.479805650 0.674768620 1.106701090 H10 H 0.313951410 0.734849630 0.827846480 H11 H 0.316774500 1.009940080 0.237011740 H12 H 0.482626500 0.949845640 0.515840720 H13 H 0.398509870 0.510390260 0.265112730 H14 H 0.232655860 0.570481880 -0.013745210 #END data_TH5_01405 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.3548 _cell_length_b 10.9982 _cell_length_c 36.5892 _cell_angle_alpha 90.0 _cell_angle_beta 42.3225 _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 0.169890760 0.240728240 0.925033200 C2 C 0.098228340 0.437666860 0.854628130 C3 C 0.187061860 0.005511630 0.913440390 C4 C 0.237658060 -0.093955990 0.877905210 C5 C 0.215011110 0.330629930 0.848409620 C6 C 0.317197560 -0.074842490 0.821651020 C7 C 0.018689820 0.418557950 0.910882060 C8 C 0.346221800 0.043758190 0.800873220 C9 C 0.259435630 0.312776470 0.906112640 C10 C 0.037726050 0.355009700 0.935929530 C11 C 0.317095170 0.276103120 0.820922610 C12 C 0.295875750 0.141410820 0.836233560 C13 C 0.354795040 0.422041240 0.914531920 C14 C 0.216193870 0.122262750 0.892589470 C15 C 0.266937520 0.357385320 0.938416770 C16 C 0.135328410 0.311483730 0.904765060 C17 C 0.196890320 0.393250880 0.823360390 C18 C 0.426093630 0.395644480 0.825851810 C19 C 0.339117760 0.331928850 0.849756920 C20 C 0.434331470 0.441162530 0.858278520 C21 C 0.536351950 0.554671050 0.864323230 C22 C 0.449221530 0.533728250 0.925946680 C23 C -0.105405490 0.528019330 0.919926520 C24 C -0.018275220 0.548943020 0.858300970 C25 C 0.343023980 -0.296821940 0.803881940 C26 C 0.255885900 -0.317759880 0.865506270 N1 N 0.211317970 -0.213466120 0.896782480 N2 N 0.365395470 -0.176441530 0.787810510 N3 N 0.366243380 0.468935520 0.945221250 N4 N 0.520315710 0.505980270 0.836250130 N5 N -0.078250430 0.464337350 0.940393980 N6 N 0.075828110 0.501363280 0.831423400 O1 O 0.453484410 0.571502530 0.955220960 O2 O 0.613211280 0.609873910 0.842257500 O3 O -0.191370580 0.564890990 0.948224220 O4 O -0.031652370 0.603233440 0.835255820 O5 O 0.388399940 -0.380135060 0.771982530 O6 O 0.228656790 -0.418517250 0.884948320 H1 H 0.108041930 0.225869050 0.968775050 H2 H 0.125590590 -0.010279470 0.956919730 H3 H 0.407890930 0.057557650 0.757259110 H4 H -0.024384320 0.340706820 0.979504610 H5 H 0.378938980 0.290967920 0.777181100 H6 H 0.205806170 0.343086300 0.982002110 H7 H 0.257925330 0.408541580 0.779842210 H8 H 0.488101460 0.410950880 0.782344540 H9 H -0.136459230 0.451251270 0.981058150 H10 H 0.132493440 0.515866880 0.790840920 H11 H 0.578385610 0.520507540 0.795683430 H12 H 0.309435570 0.455859360 0.985900380 H13 H 0.154011350 -0.228701980 0.937308240 H14 H 0.422972890 -0.164074060 0.747090490 #END data_TH5_01406 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 18.9189 _cell_length_b 28.499 _cell_length_c 12.526 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.799929110 0.877130170 0.165568540 C2 C 0.720175740 1.015475560 0.098145780 C3 C 0.748505590 0.833627740 0.330937980 C4 C 0.688825660 0.815194090 0.382222110 C5 C 0.710497250 0.931317680 0.097246780 C6 C 0.622178440 0.818646030 0.333952680 C7 C 0.786823450 1.012024090 0.146411270 C8 C 0.615141180 0.840536430 0.234350490 C9 C 0.796570280 0.852747630 0.056989120 C10 C 0.815332890 0.967859720 0.170141810 C11 C 0.676584080 0.883519370 0.076235070 C12 C 0.674318160 0.858636180 0.184292610 C13 C 0.839104290 0.808602800 -0.093555480 C14 C 0.741086060 0.855177150 0.232648330 C15 C 0.850983890 0.829135400 0.006493870 C16 C 0.777264670 0.927859870 0.145601870 C17 C 0.681965380 0.974766520 0.073556000 C18 C 0.717624100 0.836046840 -0.090101050 C19 C 0.729803340 0.856207140 0.008629990 C20 C 0.772459010 0.812057320 -0.141828810 C21 C 0.813179970 0.766711510 -0.299257960 C22 C 0.886187740 0.762928690 -0.246378320 C23 C 0.799926070 1.098611050 0.149575200 C24 C 0.726912240 1.102392220 0.096710500 C25 C 0.565187270 0.777606460 0.485886070 C26 C 0.638196000 0.773828380 0.538767190 N1 N 0.693365060 0.793137660 0.481339310 N2 N 0.564260090 0.799825130 0.387836370 N3 N 0.892109380 0.784412810 -0.147881360 N4 N 0.763008070 0.791106370 -0.241395780 N5 N 0.822969570 1.053436120 0.169464810 N6 N 0.693866960 1.060122050 0.075959650 O1 O 0.934728170 0.742562280 -0.288408120 O2 O 0.800893600 0.749489550 -0.385333050 O3 O 0.834441430 1.132856600 0.171939710 O4 O 0.700593980 1.139787930 0.075044030 O5 O 0.512552110 0.762178310 0.527558040 O6 O 0.646386080 0.755256830 0.624501460 H1 H 0.851752650 0.874447120 0.203100080 H2 H 0.799857640 0.830770190 0.368990660 H3 H 0.563308470 0.843025210 0.197675290 H4 H 0.866969000 0.965575690 0.207512060 H5 H 0.624761200 0.886206150 0.038702800 H6 H 0.902770800 0.826258000 0.043169880 H7 H 0.630418200 0.977826200 0.036192560 H8 H 0.666229620 0.838518470 -0.128163320 H9 H 0.871163350 1.051500490 0.204320280 H10 H 0.645800820 1.063170900 0.041114160 H11 H 0.715162640 0.793306330 -0.277251000 H12 H 0.940519970 0.781628640 -0.114022660 H13 H 0.741145410 0.790386220 0.517195380 H14 H 0.515785300 0.802054020 0.353974160 #END data_TH5_01407 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 34.9653 _cell_length_b 10.4537 _cell_length_c 20.768 _cell_angle_alpha 90.0 _cell_angle_beta 56.2113 _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 0.140993610 1.004265300 0.753570570 C2 C 0.196970820 1.166550660 0.527474940 C3 C 0.167092800 1.103530160 0.838111470 C4 C 0.169434070 1.212211760 0.875275880 C5 C 0.145134280 1.169016420 0.666302860 C6 C 0.151064620 1.328684660 0.871066670 C7 C 0.215339250 1.050076620 0.531683120 C8 C 0.130336060 1.336598630 0.829686800 C9 C 0.089476200 0.996588600 0.787441230 C10 C 0.198405040 0.992968200 0.603793260 C11 C 0.106997240 1.219823540 0.745779440 C12 C 0.128173790 1.228870190 0.793175770 C13 C 0.014772150 0.899114100 0.848336760 C14 C 0.146575610 1.112186150 0.797393910 C15 C 0.061626580 0.890022340 0.819737080 C16 C 0.163536590 1.052333390 0.670519000 C17 C 0.161647500 1.226042080 0.595372000 C18 C 0.024869290 1.123082330 0.811307170 C19 C 0.071073590 1.113270700 0.783222020 C20 C -0.003596930 1.015583610 0.844122930 C21 C -0.081459770 0.920565520 0.906702700 C22 C -0.061336900 0.792976970 0.911316200 C23 C 0.269624290 1.042069350 0.388776950 C24 C 0.249505060 1.169669830 0.384167420 C25 C 0.173779400 1.437249080 0.951129180 C26 C 0.193905690 1.309659750 0.955734940 N1 N 0.189741170 1.208725570 0.917061340 N2 N 0.154157930 1.434350070 0.908906670 N3 N -0.014805540 0.794650610 0.881446930 N4 N -0.050388750 1.020268600 0.873281360 N5 N 0.250440430 0.994294590 0.462674040 N6 N 0.214855640 1.219914390 0.454521620 O1 O -0.084743650 0.698297750 0.939158590 O2 O -0.121632440 0.932187130 0.930713880 O3 O 0.300054190 0.987897030 0.331605810 O4 O 0.263176880 1.221812840 0.323156980 O5 O 0.175148320 1.532939880 0.982334000 O6 O 0.212046810 1.299054230 0.990770330 H1 H 0.155277400 0.913698330 0.756841630 H2 H 0.181416650 1.013826770 0.841730420 H3 H 0.116222420 1.427221980 0.826785990 H4 H 0.212864120 0.902795470 0.606411410 H5 H 0.092715520 1.310389900 0.742502140 H6 H 0.075502440 0.799412820 0.823279370 H7 H 0.147665670 1.316192450 0.591474250 H8 H 0.010306020 1.212793020 0.808324380 H9 H 0.264046350 0.910165890 0.464794070 H10 H 0.201934720 1.304010960 0.450565110 H11 H -0.064149300 1.103729930 0.870645600 H12 H -0.002034900 0.709894860 0.884888150 H13 H 0.203164200 1.125283960 0.920607310 H14 H 0.141046060 1.519122900 0.906381610 #END data_TH5_01408 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.0024 _cell_length_b 13.9256 _cell_length_c 23.0754 _cell_angle_alpha 90.0 _cell_angle_beta 75.0047 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.903341240 0.101870070 0.264720130 C2 C 0.774335850 0.370159610 0.203843020 C3 C 1.017860000 -0.023726600 0.183479400 C4 C 1.126163270 -0.045586720 0.133161650 C5 C 0.947973150 0.262614890 0.221362350 C6 C 1.228679480 0.022960620 0.109969070 C7 C 0.671819080 0.301614900 0.227037240 C8 C 1.222997220 0.113440470 0.137068790 C9 C 0.982254730 0.133201710 0.310082760 C10 C 0.708012340 0.213045220 0.247489800 C11 C 1.093068440 0.228732810 0.221797270 C12 C 1.115741010 0.134420060 0.186713580 C13 C 1.042800880 0.137099470 0.404378970 C14 C 1.013041060 0.065748110 0.209948810 C15 C 0.961009020 0.100854910 0.368428120 C16 C 0.845271760 0.193945200 0.244597190 C17 C 0.913157220 0.350210470 0.201077220 C18 C 1.166136270 0.238027410 0.322022360 C19 C 1.084953210 0.201875750 0.286849270 C20 C 1.145310350 0.205651460 0.381188320 C21 C 1.212527480 0.212869140 0.477297590 C22 C 1.100229380 0.137775930 0.502702630 C23 C 0.488034290 0.409270760 0.210076490 C24 C 0.600340440 0.484356480 0.184662630 C25 C 1.350058150 -0.088582880 0.029722130 C26 C 1.237749300 -0.163671110 0.055125910 N1 N 1.135907250 -0.134655450 0.104776990 N2 N 1.334493880 -0.001869900 0.059848950 N3 N 1.025675410 0.106938750 0.463466380 N4 N 1.224248150 0.239737110 0.418543180 N5 N 0.535054730 0.324513390 0.228936970 N6 N 0.733641460 0.457296880 0.184011600 O1 O 1.079182640 0.108128150 0.553428770 O2 O 1.285053210 0.245769260 0.506854990 O3 O 0.367383120 0.423800850 0.213209450 O4 O 0.573257140 0.561437620 0.166615780 O5 O 1.444919470 -0.104702650 -0.013548580 O6 O 1.239034080 -0.242346250 0.033016320 H1 H 0.823625040 0.048571560 0.282754580 H2 H 0.939024350 -0.077303270 0.201080720 H3 H 1.302874830 0.165990720 0.118760820 H4 H 0.627853770 0.160478350 0.265362020 H5 H 1.172776750 0.282036420 0.203762470 H6 H 0.881933630 0.047805770 0.386814460 H7 H 0.991716210 0.403769530 0.183043910 H8 H 1.245766710 0.291113010 0.304504600 H9 H 0.459874580 0.275728470 0.245572840 H10 H 0.806525810 0.507505700 0.167144480 H11 H 1.298679090 0.289262810 0.402420770 H12 H 0.952043500 0.057465850 0.480839640 H13 H 1.062614780 -0.184888830 0.121010680 H14 H 1.409271330 0.046892220 0.042590160 #END data_TH5_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 34.2977 _cell_length_b 13.9162 _cell_length_c 12.1126 _cell_angle_alpha 90.0 _cell_angle_beta 90.8998 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.118077280 0.204862350 0.707922760 C2 C 0.096427670 0.498351530 0.801187520 C3 C 0.118568400 0.165203780 0.497955310 C4 C 0.135251990 0.181920600 0.394856460 C5 C 0.137739420 0.372381190 0.733660400 C6 C 0.165983370 0.247647490 0.385207770 C7 C 0.065696790 0.432625310 0.810840240 C8 C 0.180062430 0.296728280 0.478646950 C9 C 0.153771420 0.177787980 0.778402910 C10 C 0.071131000 0.336178540 0.781623800 C11 C 0.174952130 0.326505150 0.690066640 C12 C 0.163427360 0.279801940 0.580084940 C13 C 0.192489880 0.083946050 0.905814670 C14 C 0.132640960 0.213954800 0.589751430 C15 C 0.157599280 0.098396710 0.846391450 C16 C 0.106952750 0.306536450 0.743327910 C17 C 0.132626560 0.467702500 0.762310220 C18 C 0.219092200 0.229922300 0.827094900 C19 C 0.184558030 0.243635370 0.768740390 C20 C 0.223220300 0.149675730 0.896172630 C21 C 0.264569700 0.056017330 1.027042510 C22 C 0.230905310 -0.015984860 1.037608000 C23 C 0.021677530 0.559393140 0.880921360 C24 C 0.055341390 0.631396600 0.870337440 C25 C 0.170105100 0.217724810 0.183856720 C26 C 0.136437950 0.145729230 0.194425140 N1 N 0.122170110 0.134722630 0.299736690 N2 N 0.181700450 0.262045540 0.281044850 N3 N 0.197871550 0.005138420 0.975477930 N4 N 0.257400450 0.132468910 0.956802950 N5 N 0.030189900 0.466264070 0.849882750 N6 N 0.089720650 0.593582730 0.831193510 O1 O 0.233350230 -0.085944370 1.096242030 O2 O 0.295063000 0.046034350 1.076858880 O3 O -0.009914530 0.583036050 0.914090360 O4 O 0.051794250 0.715029690 0.894675570 O5 O 0.185218690 0.234085410 0.096498290 O6 O 0.123499500 0.102114900 0.115869690 H1 H 0.094181060 0.153756360 0.715427690 H2 H 0.094791790 0.114174240 0.504528040 H3 H 0.203863130 0.347461400 0.470279430 H4 H 0.047151210 0.285880370 0.789403550 H5 H 0.198846610 0.377616600 0.682565550 H6 H 0.133988650 0.047082390 0.854442090 H7 H 0.156226000 0.519162050 0.755153860 H8 H 0.243058770 0.280372980 0.820218630 H9 H 0.007725380 0.419633740 0.857304850 H10 H 0.111639250 0.641879840 0.824665950 H11 H 0.279849140 0.179309520 0.950680680 H12 H 0.175935410 -0.042945620 0.983291680 H13 H 0.099991210 0.087057400 0.305409540 H14 H 0.203908740 0.309298510 0.272783260 #END data_TH5_01410 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.2727 _cell_length_b 11.0937 _cell_length_c 29.6258 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.069483860 0.717333900 0.847255770 C2 C 0.008734960 1.082268560 0.883723970 C3 C 0.185858540 0.611544940 0.892676750 C4 C 0.214627360 0.571650340 0.934679230 C5 C 0.004189830 0.867919070 0.895705270 C6 C 0.166988500 0.589251980 0.973548250 C7 C 0.056370880 1.064668060 0.844854370 C8 C 0.090532430 0.646769760 0.970455630 C9 C -0.014455440 0.655893960 0.844567730 C10 C 0.077946720 0.947768210 0.831422770 C11 C -0.018682440 0.749911170 0.919191180 C12 C 0.062606250 0.685866400 0.928867430 C13 C -0.123359200 0.538208270 0.811821570 C14 C 0.110330490 0.668230730 0.889928020 C15 C -0.044622550 0.588746250 0.808897190 C16 C 0.051913550 0.850286590 0.856766030 C17 C -0.017378680 0.982988570 0.909203850 C18 C -0.139953510 0.623977540 0.886672520 C19 C -0.062182110 0.673530790 0.883506290 C20 C -0.171000630 0.555816310 0.850688950 C21 C -0.285480310 0.435322710 0.818756710 C22 C -0.233292330 0.416037510 0.776178490 C23 C 0.063270010 1.284791260 0.830679400 C24 C 0.011092370 1.304072950 0.873262440 C25 C 0.272277200 0.490555230 1.021497910 C26 C 0.324466600 0.471282020 0.978918850 N1 N 0.290298890 0.514028270 0.939329010 N2 N 0.198017100 0.548126590 1.014623780 N3 N -0.156692070 0.469780910 0.776849500 N4 N -0.248981850 0.503894410 0.852140860 N5 N 0.080993700 1.166020400 0.820533870 N6 N -0.011289450 1.200114470 0.895827140 O1 O -0.257887160 0.357907000 0.744490110 O2 O -0.353547150 0.393241190 0.822543800 O3 O 0.086906540 1.367996790 0.807850830 O4 O -0.008733180 1.403342870 0.885914090 O5 O 0.294961150 0.457514360 1.058269980 O6 O 0.390635300 0.422194960 0.980217390 H1 H 0.106525550 0.703650060 0.817031800 H2 H 0.223215080 0.597471340 0.862793620 H3 H 0.054136470 0.659952390 1.000750530 H4 H 0.114845470 0.935131330 0.801279140 H5 H -0.055724460 0.763604530 0.949414400 H6 H -0.008243990 0.574573850 0.778658620 H7 H -0.054236700 0.997601090 0.939237150 H8 H -0.177334730 0.637068000 0.916609020 H9 H 0.115419970 1.154728500 0.792384520 H10 H -0.045657120 1.214241800 0.923818120 H11 H -0.284105480 0.515824520 0.879991880 H12 H -0.123012520 0.456293140 0.748563420 H13 H 0.325397600 0.500693760 0.911557930 H14 H 0.164309350 0.560200120 1.042989270 #END data_TH5_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 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 16.4503 _cell_length_b 22.1866 _cell_length_c 19.5617 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.198688040 0.548340050 0.578776830 C2 C 0.174924360 0.724932340 0.489769210 C3 C 0.151080610 0.456779130 0.505864950 C4 C 0.159681350 0.423311810 0.445549350 C5 C 0.241686980 0.629050060 0.501703920 C6 C 0.217216220 0.440546590 0.396434380 C7 C 0.117391390 0.707699100 0.538885400 C8 C 0.266208590 0.491267630 0.407582680 C9 C 0.285599910 0.548402130 0.606425620 C10 C 0.122229900 0.650717510 0.569509090 C11 C 0.305168530 0.580237580 0.487878960 C12 C 0.257318030 0.524044670 0.467252160 C13 C 0.392405660 0.536039460 0.689234010 C14 C 0.199680300 0.506778010 0.516456530 C15 C 0.309779220 0.533653600 0.672038490 C16 C 0.184048960 0.611784960 0.550907700 C17 C 0.237359630 0.685203460 0.471224150 C18 C 0.424907740 0.568147060 0.573761360 C19 C 0.343238970 0.565670230 0.557222780 C20 C 0.449940170 0.553278170 0.640121030 C21 C 0.562725130 0.541335180 0.723175910 C22 C 0.499698210 0.522453010 0.776977750 C23 C 0.045891330 0.805731820 0.528893170 C24 C 0.108912900 0.824608360 0.475082930 C25 C 0.178661690 0.355328580 0.321036930 C26 C 0.115629940 0.336451420 0.374838160 N1 N 0.112239460 0.372558640 0.432329920 N2 N 0.223691040 0.405945050 0.337186840 N3 N 0.420025750 0.521633190 0.754606630 N4 N 0.531478360 0.555029450 0.659467950 N5 N 0.056325770 0.748654050 0.555774580 N6 N 0.167778820 0.782039230 0.460634480 O1 O 0.518881530 0.509318870 0.834653030 O2 O 0.634417710 0.543921560 0.736024990 O3 O -0.008744500 0.838689970 0.546220800 O4 O 0.106776310 0.873289960 0.447573650 O5 O 0.187849190 0.327674860 0.268451600 O6 O 0.072297530 0.293074040 0.367073510 H1 H 0.153950390 0.534940370 0.616967780 H2 H 0.106360040 0.443052230 0.543559930 H3 H 0.310560930 0.504225220 0.369235360 H4 H 0.077383870 0.637818070 0.607473660 H5 H 0.349903590 0.593641730 0.449687840 H6 H 0.265732620 0.520251960 0.710438790 H7 H 0.281591380 0.698986990 0.433149660 H8 H 0.469936960 0.581435680 0.536124090 H9 H 0.014339900 0.736844870 0.591166180 H10 H 0.208882940 0.795117210 0.425085110 H11 H 0.573734160 0.567393200 0.624550140 H12 H 0.379185010 0.509106910 0.790623290 H13 H 0.070417700 0.359564890 0.467322930 H14 H 0.264970940 0.417838080 0.301248080 #END data_TH5_01412 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.4784 _cell_length_b 19.6955 _cell_length_c 23.7804 _cell_angle_alpha 90.0 _cell_angle_beta 122.7752 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.308877190 1.003563970 0.320802800 C2 C 0.316853890 0.825581740 0.428793550 C3 C 0.259382970 0.987282830 0.197519000 C4 C 0.189069320 0.965839050 0.132693490 C5 C 0.232446420 0.914586630 0.348353610 C6 C 0.100871970 0.939998040 0.119009280 C7 C 0.405051070 0.851423420 0.442479820 C8 C 0.082897300 0.935571840 0.170136570 C9 C 0.252470380 1.054579020 0.335234630 C10 C 0.406676670 0.909248210 0.408774720 C11 C 0.145649390 0.955739000 0.295477990 C12 C 0.152693150 0.956846600 0.233976120 C13 C 0.219992490 1.160440000 0.369813960 C14 C 0.241049170 0.982735600 0.247684740 C15 C 0.280471990 1.119983010 0.359219150 C16 C 0.320802740 0.940474190 0.362063310 C17 C 0.230186240 0.857537390 0.381388440 C18 C 0.103991880 1.068273040 0.331844150 C19 C 0.164114930 1.028690750 0.321528140 C20 C 0.131798510 1.134598000 0.356134430 C21 C 0.094188740 1.242508700 0.391129810 C22 C 0.190803080 1.270816650 0.406117420 C23 C 0.496186410 0.760896750 0.526047560 C24 C 0.399567970 0.732584060 0.511050160 C25 C 0.043176170 0.921352990 -0.000157190 C26 C 0.139796160 0.949655810 0.014834660 N1 N 0.203865190 0.969313650 0.080322330 N2 N 0.033015620 0.919254940 0.053814040 N3 N 0.244753830 1.226683700 0.393909180 N4 N 0.073910440 1.176622770 0.367412260 N5 N 0.489491650 0.818013880 0.490012810 N6 N 0.318642800 0.767958600 0.463505120 O1 O 0.217258030 1.327675480 0.427083310 O2 O 0.040146050 1.275787890 0.399598070 O3 O 0.572327480 0.734806860 0.566537360 O4 O 0.395212570 0.682901420 0.539039000 O5 O -0.019147130 0.902355430 -0.055333860 O6 O 0.157974490 0.954231900 -0.027850210 H1 H 0.377458120 1.023656610 0.331445010 H2 H 0.327416920 1.007210870 0.207582310 H3 H 0.014384880 0.915489120 0.159014060 H4 H 0.475339560 0.928841030 0.419738310 H5 H 0.077072270 0.935642680 0.284839760 H6 H 0.348594740 1.140475030 0.369967880 H7 H 0.162300560 0.837124450 0.371166620 H8 H 0.035571570 1.048755410 0.321414860 H9 H 0.553740300 0.836087850 0.500430530 H10 H 0.255509690 0.748707560 0.454151920 H11 H 0.010005590 1.158664490 0.357760040 H12 H 0.308230280 1.246045050 0.404021660 H13 H 0.267216970 0.987852740 0.089444240 H14 H -0.031017460 0.900480120 0.043169800 #END data_TH5_01413 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.1268 _cell_length_b 37.6034 _cell_length_c 24.0274 _cell_angle_alpha 90.0 _cell_angle_beta 27.8549 _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 0.460498600 1.116589290 0.606306440 C2 C 0.276551870 1.179704480 0.577547940 C3 C 0.747556960 1.137441790 0.486608040 C4 C 0.834059810 1.164233860 0.465391620 C5 C 0.312968420 1.168569970 0.653857730 C6 C 0.745574640 1.196095420 0.530041140 C7 C 0.365030350 1.147842700 0.512901970 C8 C 0.570496560 1.201198610 0.615971810 C9 C 0.292450990 1.110989250 0.740573930 C10 C 0.427725120 1.126266030 0.518989540 C11 C 0.296736670 1.175556050 0.725954250 C12 C 0.486114190 1.174618140 0.636342780 C13 C 0.069428350 1.078346760 0.923131210 C14 C 0.574758130 1.142698730 0.571578080 C15 C 0.226135330 1.078873920 0.798749590 C16 C 0.401610720 1.136651000 0.589092750 C17 C 0.250668010 1.190024040 0.648354050 C18 C 0.049061940 1.142628830 0.928117430 C19 C 0.203801300 1.142908210 0.805341490 C20 C -0.019064220 1.110207750 0.987782000 C21 C -0.253077660 1.078052670 1.178979610 C22 C -0.156141280 1.043150190 1.108157740 C23 C 0.331598810 1.157824860 0.431238180 C24 C 0.234687140 1.192730330 0.502047610 C25 C 1.008734640 1.219788760 0.423586520 C26 C 1.105671400 1.184886740 0.352758780 N1 N 1.008140790 1.160301590 0.380770260 N2 N 0.836735190 1.222022000 0.506003160 N3 N -0.003088520 1.046713900 0.986142440 N4 N -0.174515460 1.108433390 1.111380980 N5 N 0.387829690 1.138621010 0.443625200 N6 N 0.216421400 1.200339930 0.568861120 O1 O -0.210652060 1.014705880 1.156333010 O2 O -0.388328920 1.078686450 1.286154670 O3 O 0.356401010 1.148032080 0.369307390 O4 O 0.178769050 1.212020380 0.499098700 O5 O 1.078777170 1.243487260 0.407836640 O6 O 1.256481800 1.179508530 0.277991010 H1 H 0.529299440 1.091814550 0.556037150 H2 H 0.817245700 1.112876130 0.436076180 H3 H 0.503196160 1.225962190 0.665526060 H4 H 0.496054730 1.101653440 0.468591680 H5 H 0.227933000 1.200331140 0.776220860 H6 H 0.293611980 1.054059590 0.749542890 H7 H 0.182000290 1.214739340 0.698050160 H8 H -0.020468600 1.167142340 0.979004340 H9 H 0.451474600 1.115685510 0.396441730 H10 H 0.152291580 1.223422850 0.615037250 H11 H -0.239892300 1.131224870 1.159276950 H12 H 0.059330130 1.023489230 0.940666160 H13 H 1.073767170 1.137438120 0.333367810 H14 H 0.774560770 1.245173420 0.551980530 #END data_TH5_01414 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 13.995 _cell_length_b 39.5801 _cell_length_c 12.3011 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.532584100 0.380945190 0.192521180 C2 C 0.347683810 0.466528410 0.143452020 C3 C 0.472730120 0.322430350 0.124087130 C4 C 0.442553830 0.302620260 0.036142870 C5 C 0.460530960 0.425110110 0.080247910 C6 C 0.438361400 0.316585520 -0.068473960 C7 C 0.351878170 0.452564290 0.248069070 C8 C 0.464337980 0.350375640 -0.085255270 C9 C 0.629448810 0.393740230 0.152490600 C10 C 0.410878740 0.424683140 0.268611940 C11 C 0.524824490 0.406791330 -0.001094500 C12 C 0.494034780 0.369748410 0.001997360 C13 C 0.797959740 0.405491570 0.159880180 C14 C 0.498236630 0.355757700 0.106802920 C15 C 0.715086420 0.392581980 0.208467550 C16 C 0.464731300 0.411120160 0.185053370 C17 C 0.402486910 0.452627170 0.059264220 C18 C 0.706696850 0.420530240 -0.000867970 C19 C 0.625248720 0.407731950 0.047686060 C20 C 0.793766860 0.419458970 0.055266950 C21 C 0.967267340 0.432221900 0.057982690 C22 C 0.971859760 0.416922330 0.172583580 C23 C 0.235769420 0.494608830 0.318121010 C24 C 0.231167820 0.509904280 0.203513210 C25 C 0.380740960 0.262469020 -0.146199330 C26 C 0.385326360 0.247171440 -0.031593990 N1 N 0.416041410 0.268903850 0.049087220 N2 N 0.407918290 0.295956390 -0.153569490 N3 N 0.886079810 0.404948340 0.212725520 N4 N 0.877956640 0.432006470 0.010075460 N5 N 0.296145310 0.467203550 0.329354990 N6 N 0.288026640 0.494255790 0.126700370 O1 O 1.045496950 0.415545440 0.223505770 O2 O 1.037081370 0.443585690 0.013422590 O3 O 0.189669960 0.505875850 0.392728930 O4 O 0.181225950 0.533911650 0.182634970 O5 O 0.355095240 0.246223620 -0.223967290 O6 O 0.363491560 0.218182020 -0.013878060 H1 H 0.535843560 0.370087050 0.273869450 H2 H 0.475722180 0.311374830 0.204746210 H3 H 0.460834150 0.360941510 -0.166564500 H4 H 0.413603180 0.414063490 0.349887260 H5 H 0.521560540 0.417651480 -0.082439740 H6 H 0.719107950 0.381823710 0.289484230 H7 H 0.398723160 0.463628900 -0.021429240 H8 H 0.704226350 0.431397050 -0.081815060 H9 H 0.298430840 0.457394640 0.405321490 H10 H 0.284249380 0.504613030 0.051568990 H11 H 0.876046910 0.442169120 -0.065421840 H12 H 0.890223040 0.394942140 0.288323130 H13 H 0.418685890 0.258468280 0.124169250 H14 H 0.404518050 0.305688770 -0.229584140 #END data_TH5_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 _cell_length_a 21.8813 _cell_length_b 10.7783 _cell_length_c 18.9085 _cell_angle_alpha 90.0 _cell_angle_beta 128.7347 _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 0.098936200 0.984028720 0.718389430 C2 C 0.110925210 0.737402630 0.905845460 C3 C 0.112129340 0.886440480 0.602598570 C4 C 0.082642350 0.802820350 0.531135480 C5 C 0.043464030 0.828948800 0.758245460 C6 C 0.016081850 0.731699770 0.498518510 C7 C 0.177484470 0.808525260 0.938463760 C8 C -0.021059670 0.744122140 0.537332290 C9 C 0.026793330 1.063210130 0.682194060 C10 C 0.176815310 0.890315740 0.880380020 C11 C -0.024248110 0.852404220 0.658025830 C12 C 0.008433500 0.826867220 0.607841940 C13 C -0.048242800 1.249987220 0.644000490 C14 C 0.075113380 0.898118190 0.640516630 C15 C 0.022877180 1.191370840 0.679567830 C16 C 0.110144160 0.900197920 0.790921940 C17 C 0.043623590 0.747994700 0.815108520 C18 C -0.110310280 1.049059050 0.614309500 C19 C -0.039887180 0.991961560 0.649521030 C20 C -0.114801970 1.178867990 0.611389350 C21 C -0.195263660 1.368061950 0.570484870 C22 C -0.122350200 1.445970020 0.606212000 C23 C 0.250131700 0.717509880 1.092139550 C24 C 0.177220120 0.639588230 1.056404950 C25 C 0.020741570 0.630113090 0.384262500 C26 C 0.093659800 0.708015900 0.419998110 N1 N 0.117715630 0.787445520 0.490517600 N2 N -0.011220100 0.649673470 0.427334880 N3 N -0.055387370 1.378836960 0.639769200 N4 N -0.184321750 1.241068010 0.576599710 N5 N 0.243132330 0.795012200 1.029196210 N6 N 0.114196020 0.657246360 0.966012490 O1 O -0.123889920 1.557947010 0.604850110 O2 O -0.257551160 1.415132580 0.539343830 O3 O 0.309185740 0.710997460 1.169839870 O4 O 0.175532680 0.568146070 1.104330540 O5 O -0.006384930 0.557090680 0.322858250 O6 O 0.127288960 0.699887980 0.388372710 H1 H 0.150692250 1.039330180 0.743753730 H2 H 0.163687630 0.941059880 0.627342290 H3 H -0.072548580 0.688626640 0.511580680 H4 H 0.228651170 0.944947440 0.906309390 H5 H -0.076001350 0.797099380 0.632668320 H6 H 0.074056190 1.247285140 0.704636800 H7 H -0.007591400 0.692519600 0.790539460 H8 H -0.162179200 0.994864810 0.588890520 H9 H 0.291641930 0.845770480 1.053728550 H10 H 0.066577600 0.605277580 0.943432470 H11 H -0.232884440 1.190949030 0.552792990 H12 H -0.007818180 1.431432890 0.663072170 H13 H 0.165838360 0.838158830 0.513355680 H14 H -0.059233470 0.597679920 0.403057670 #END data_TH5_01416 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 49.9256 _cell_length_b 21.7376 _cell_length_c 11.341 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.970532330 0.918497300 0.932596450 C2 C 0.911485070 0.775241350 0.898788220 C3 C 0.960680010 1.022936600 0.829080900 C4 C 0.943714130 1.073970920 0.818175620 C5 C 0.927945070 0.869521980 0.982928120 C6 C 0.920620310 1.078319920 0.887985130 C7 C 0.934579020 0.770890720 0.828982020 C8 C 0.914467790 1.031638350 0.968770020 C9 C 0.976652750 0.918795030 1.064661220 C10 C 0.954448420 0.816251430 0.836432720 C11 C 0.927792080 0.926545210 1.061793820 C12 C 0.931321350 0.981427690 0.978964370 C13 C 1.003833290 0.916140040 1.239716810 C14 C 0.954457210 0.977071470 0.909030370 C15 C 1.001676020 0.915305390 1.116537730 C16 C 0.951080480 0.865164430 0.912993760 C17 C 0.908235560 0.824956610 0.976123150 C18 C 0.955464870 0.924000890 1.256229890 C19 C 0.953517160 0.923149570 1.134597780 C20 C 0.980739570 0.920484640 1.309527000 C21 C 1.007675620 0.917958590 1.493234510 C22 C 1.032973720 0.913197030 1.416760480 C23 C 0.918695880 0.673496740 0.739003910 C24 C 0.893395860 0.678265670 0.815466930 C25 C 0.908461510 1.178396380 0.797575560 C26 C 0.933758820 1.173629750 0.721095240 N1 N 0.949051690 1.121469220 0.738972660 N2 N 0.904315570 1.129893610 0.874201170 N3 N 1.028561490 0.912744980 1.296472790 N4 N 0.983825350 0.921158760 1.431705580 N5 N 0.936973700 0.720651260 0.753286460 N6 N 0.892238790 0.729076050 0.888517770 O1 O 1.055089240 0.910082210 1.459386520 O2 O 1.008715430 0.918821680 1.599570510 O3 O 0.922222970 0.631376750 0.671385750 O4 O 0.875843350 0.640123040 0.811541730 O5 O 0.893354030 1.221610780 0.790703870 O6 O 0.939726010 1.212869830 0.650496270 H1 H 0.988489380 0.915113950 0.878314690 H2 H 0.978508170 1.020016960 0.774625240 H3 H 0.896541040 1.035450790 1.022389260 H4 H 0.972249390 0.812450310 0.782004470 H5 H 0.909834380 0.929924090 1.116072500 H6 H 1.019678340 0.911929930 1.063302550 H7 H 0.890282820 0.827888500 1.029777470 H8 H 0.937712930 0.927350890 1.311076070 H9 H 0.953542200 0.716884240 0.702324510 H10 H 0.875452460 0.731595570 0.938368790 H11 H 0.967329030 0.924281540 1.483277920 H12 H 1.045418370 0.909585280 1.247220430 H13 H 0.965655220 1.118966420 0.687945600 H14 H 0.887567140 1.133676080 0.924006400 #END data_TH5_01417 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 19.114 _cell_length_b 15.4333 _cell_length_c 24.989 _cell_angle_alpha 90.0 _cell_angle_beta 141.0394 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.314950010 0.327474150 0.172198260 C2 C 0.384239610 0.560548730 0.124807470 C3 C 0.473317680 0.213051980 0.273663820 C4 C 0.581775340 0.193863810 0.354988370 C5 C 0.398669450 0.470951300 0.211847850 C6 C 0.646358440 0.257671540 0.418482100 C7 C 0.319653740 0.496743450 0.061312610 C8 C 0.602552760 0.340734670 0.400716940 C9 C 0.262384180 0.361443840 0.192534310 C10 C 0.294574880 0.419597870 0.073391330 C11 C 0.434474660 0.445565100 0.289706460 C12 C 0.495434450 0.359122440 0.320281250 C13 C 0.125798610 0.373278790 0.181278140 C14 C 0.430733820 0.295198830 0.256673270 C15 C 0.162376600 0.335402250 0.155204740 C16 C 0.333969120 0.407029650 0.148239200 C17 C 0.423815080 0.547279050 0.200449500 C18 C 0.291601420 0.463089790 0.282250220 C19 C 0.327081670 0.425369400 0.256140680 C20 C 0.190376960 0.437090610 0.244767280 C21 C 0.052618500 0.452268860 0.236143300 C22 C -0.018126230 0.382367970 0.166591500 C23 C 0.301736070 0.586121180 -0.031387080 C24 C 0.372496960 0.656015010 0.038173270 C25 C 0.805083260 0.156211280 0.522787250 C26 C 0.734337910 0.086314420 0.453230170 N1 N 0.628710680 0.112129710 0.375470360 N2 N 0.753818050 0.235733920 0.498466120 N3 N 0.025677960 0.349399400 0.145744670 N4 N 0.150774130 0.473014970 0.268730490 N5 N 0.282044010 0.512684520 -0.012910660 N6 N 0.407147030 0.636287050 0.110083960 O1 O -0.105753770 0.358263200 0.132804660 O2 O 0.023938660 0.486387820 0.260311150 O3 O 0.266122570 0.595173240 -0.097393160 O4 O 0.395847880 0.723292770 0.030124410 O5 O 0.898831660 0.142183480 0.593573250 O6 O 0.769149760 0.014055520 0.466063030 H1 H 0.264730490 0.277860790 0.122825690 H2 H 0.424017220 0.163190580 0.224966030 H3 H 0.653243410 0.389661890 0.450320040 H4 H 0.244515140 0.370617170 0.023839600 H5 H 0.484692800 0.495182760 0.339074870 H6 H 0.111756750 0.286059080 0.106005010 H7 H 0.473741420 0.597086480 0.249199210 H8 H 0.340962500 0.512542370 0.331344820 H9 H 0.235304850 0.467203290 -0.059339770 H10 H 0.453694810 0.682954680 0.155362010 H11 H 0.196505080 0.519170710 0.314506110 H12 H -0.021865880 0.303401490 0.099817500 H13 H 0.583080110 0.065383970 0.330267130 H14 H 0.801458820 0.281139500 0.544968040 #END data_TH5_01418 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 16.5425 _cell_length_b 47.6982 _cell_length_c 15.81 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.344975650 0.295814320 0.328592990 C2 C 0.109340250 0.334132520 0.328208470 C3 C 0.366641810 0.252434110 0.231334270 C4 C 0.365992250 0.241422590 0.149169290 C5 C 0.239919000 0.325455850 0.266597750 C6 C 0.345936280 0.258641580 0.080447670 C7 C 0.129396340 0.316914550 0.396931230 C8 C 0.326506560 0.286889780 0.093819450 C9 C 0.401993890 0.320826360 0.318861140 C10 C 0.205285770 0.303912620 0.400294000 C11 C 0.307856840 0.327681960 0.201409280 C12 C 0.327292440 0.297586690 0.175120030 C13 C 0.513915100 0.351088740 0.352017040 C14 C 0.347386260 0.280336710 0.243965670 C15 C 0.467509970 0.327218380 0.369662130 C16 C 0.260010830 0.308206200 0.335443630 C17 C 0.165152160 0.338367860 0.262774420 C18 C 0.427373320 0.361675930 0.232154740 C19 C 0.381900240 0.338077190 0.250017170 C20 C 0.493856410 0.368308880 0.283299500 C21 C 0.608287350 0.400306290 0.314253280 C22 C 0.630259040 0.381442930 0.389532240 C23 C -0.004256980 0.325057500 0.463664370 C24 C -0.026230840 0.343917300 0.388376420 C25 C 0.364152570 0.219333420 -0.020479740 C26 C 0.386116810 0.200470160 0.054803050 N1 N 0.384903000 0.213450140 0.132936650 N2 N 0.346050590 0.246805350 -0.000186480 N3 N 0.580544650 0.358483890 0.401199370 N4 N 0.541685880 0.391842460 0.268084940 N5 N 0.072023040 0.313290760 0.460600150 N6 N 0.033174300 0.346646200 0.327478890 O1 O 0.687055780 0.386459140 0.435027840 O2 O 0.646787680 0.421034840 0.297024490 O3 O -0.050682080 0.320905660 0.521232180 O4 O -0.090966360 0.355475280 0.383214500 O5 O 0.362897600 0.210619090 -0.092157540 O6 O 0.403152990 0.176039390 0.045847140 H1 H 0.360569310 0.282425760 0.382030360 H2 H 0.382255480 0.238925860 0.284095710 H3 H 0.311065340 0.300039560 0.040185340 H4 H 0.220208700 0.290623240 0.453775320 H5 H 0.292257580 0.341071070 0.147974980 H6 H 0.483552940 0.314027340 0.423010060 H7 H 0.149025890 0.351737600 0.209860760 H8 H 0.412360080 0.375145650 0.179113410 H9 H 0.085643550 0.300915580 0.510636490 H10 H 0.017826740 0.359136670 0.278257250 H11 H 0.527945290 0.404477480 0.218679380 H12 H 0.595767900 0.346250290 0.451046610 H13 H 0.399497460 0.200756670 0.181936090 H14 H 0.331688340 0.258981110 -0.050440800 #END data_TH5_01419 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.1581 _cell_length_b 20.3845 _cell_length_c 43.3488 _cell_angle_alpha 90.0 _cell_angle_beta 138.6858 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.344977700 0.958131390 0.165304810 C2 C 0.316944720 0.885815960 0.065770690 C3 C 0.512773880 1.061884020 0.213255540 C4 C 0.539480060 1.128244360 0.212828770 C5 C 0.247987870 0.961638460 0.090260100 C6 C 0.443192690 1.161803570 0.170275440 C7 C 0.413227270 0.852255250 0.108322790 C8 C 0.320101750 1.129037090 0.128104440 C9 C 0.176842750 0.959190350 0.137365060 C10 C 0.426697990 0.873674690 0.141990350 C11 C 0.166777020 1.020239310 0.086550300 C12 C 0.294571160 1.063539190 0.128843410 C13 C -0.040662700 0.936682320 0.120447570 C14 C 0.391030730 1.029919690 0.171473720 C15 C 0.117162330 0.931251490 0.150257650 C16 C 0.344447250 0.928018160 0.132889610 C17 C 0.234025190 0.940831780 0.056839220 C18 C -0.075515610 0.998397650 0.065105030 C19 C 0.080379370 0.992808110 0.094733860 C20 C -0.136952490 0.970237280 0.077892860 C21 C -0.365652190 0.948613910 0.058465840 C22 C -0.260171730 0.911853850 0.105081940 C23 C 0.488786860 0.772519000 0.085066780 C24 C 0.383322590 0.809287530 0.038453690 C25 C 0.591733060 1.264719880 0.210911160 C26 C 0.697219550 1.227955540 0.257526520 N1 N 0.660549050 1.162772230 0.253930720 N2 N 0.474029730 1.227780950 0.171499310 N3 N -0.106701770 0.909436390 0.131758030 N4 N -0.293230430 0.974435320 0.049322280 N5 N 0.493554060 0.797779670 0.115720900 N6 N 0.307031670 0.862787600 0.033290200 O1 O -0.308772570 0.886948830 0.117315820 O2 O -0.502124090 0.954343990 0.031867460 O3 O 0.562006400 0.724935090 0.094040360 O4 O 0.368691500 0.792341520 0.008595040 O5 O 0.611049030 1.321864000 0.209109630 O6 O 0.804429830 1.254468130 0.294561730 H1 H 0.419847230 0.932035140 0.198392480 H2 H 0.587991120 1.036358630 0.246386900 H3 H 0.246251520 1.155468030 0.095354360 H4 H 0.501553010 0.847347080 0.174818130 H5 H 0.091909640 1.046331850 0.053461390 H6 H 0.190700360 0.905172450 0.183121990 H7 H 0.159803580 0.966460470 0.023785140 H8 H -0.151055550 1.024268310 0.032084960 H9 H 0.563533450 0.773040980 0.146286170 H10 H 0.237961620 0.886523210 0.002400230 H11 H -0.364204720 0.998519850 0.018481210 H12 H -0.038610560 0.885051580 0.162374740 H13 H 0.731079860 1.139187010 0.284933780 H14 H 0.405486670 1.252666740 0.141044830 #END data_TH5_01420 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.8441 _cell_length_b 14.6181 _cell_length_c 26.0904 _cell_angle_alpha 90.0 _cell_angle_beta 119.9255 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.374722870 0.518693270 0.053985840 C2 C 0.285206600 0.413458740 -0.123164880 C3 C 0.292295990 0.613036250 0.079393670 C4 C 0.230714060 0.615458460 0.083434580 C5 C 0.302792190 0.409968450 -0.024531780 C6 C 0.187522670 0.537814800 0.068871240 C7 C 0.328399510 0.491099710 -0.108601630 C8 C 0.205866840 0.457668900 0.050250080 C9 C 0.413102450 0.435803770 0.092382580 C10 C 0.358904770 0.528239540 -0.051571820 C11 C 0.294787860 0.374996560 0.027032530 C12 C 0.266736630 0.455871520 0.046383990 C13 C 0.509952980 0.350425220 0.168515940 C14 C 0.310006850 0.533654970 0.060974810 C15 C 0.482714690 0.432303460 0.137409700 C16 C 0.346061810 0.487751080 -0.009942460 C17 C 0.272473030 0.372871620 -0.080713990 C18 C 0.396290990 0.276933290 0.108264550 C19 C 0.369833990 0.358018320 0.077791700 C20 C 0.466763690 0.272779740 0.153950290 C21 C 0.564569790 0.181143870 0.231748500 C22 C 0.611882520 0.266200280 0.247703110 C23 C 0.312306810 0.498319160 -0.209585790 C24 C 0.264984720 0.413270310 -0.225541170 C25 C 0.103756800 0.618511200 0.091323600 C26 C 0.151068460 0.703569130 0.107272630 N1 N 0.210428320 0.693702180 0.101741860 N2 N 0.126759860 0.543296830 0.073529790 N3 N 0.579726400 0.343192900 0.214271990 N4 N 0.496062800 0.192780940 0.186054510 N5 N 0.339626770 0.529228530 -0.152213130 N6 N 0.255961500 0.378823010 -0.180422620 O1 O 0.672829170 0.265321200 0.286759080 O2 O 0.586096130 0.109408650 0.257519370 O3 O 0.324530410 0.535191350 -0.244921820 O4 O 0.237775970 0.379292730 -0.274171950 O5 O 0.050300830 0.617937720 0.094221510 O6 O 0.137025820 0.773863590 0.123452460 H1 H 0.408307860 0.579066030 0.065308840 H2 H 0.325367090 0.673516520 0.090772490 H3 H 0.172066200 0.397942380 0.039078900 H4 H 0.392257780 0.588360070 -0.040753310 H5 H 0.261202520 0.314623520 0.015705260 H6 H 0.516594040 0.492016920 0.149035670 H7 H 0.238958160 0.312781980 -0.092441490 H8 H 0.363303910 0.216434080 0.097338970 H9 H 0.370703950 0.585316060 -0.142348370 H10 H 0.224651990 0.322779980 -0.191591970 H11 H 0.465515710 0.136146150 0.176042920 H12 H 0.611558480 0.398696000 0.225292020 H13 H 0.241087150 0.750318140 0.112398800 H14 H 0.095042770 0.487772310 0.063160260 #END data_TH5_01421 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 21.8144 _cell_length_b 25.9114 _cell_length_c 10.8467 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.655998220 0.870081640 0.369597980 C2 C 0.509323760 0.790008050 0.185384790 C3 C 0.762186790 0.824461560 0.379308410 C4 C 0.811707820 0.803177150 0.314620860 C5 C 0.601846560 0.840510950 0.185270970 C6 C 0.811707390 0.803177850 0.185382550 C7 C 0.509322450 0.790008620 0.314621810 C8 C 0.762185240 0.824461480 0.120696920 C9 C 0.652652830 0.924350290 0.314744460 C10 C 0.555975870 0.815472890 0.379312250 C11 C 0.655996620 0.870082720 0.130414320 C12 C 0.713495180 0.845386260 0.185267740 C13 C 0.646924070 1.017059000 0.314633020 C14 C 0.713496190 0.845386490 0.314739660 C15 C 0.649814300 0.970311140 0.379315790 C16 C 0.601846210 0.840510540 0.314741600 C17 C 0.555977620 0.815472650 0.120697080 C18 C 0.649806540 0.970313140 0.120707350 C19 C 0.652650080 0.924351230 0.185272260 C20 C 0.646919290 1.017059970 0.185395350 C21 C 0.641021340 1.112620900 0.179231940 C22 C 0.641024370 1.112619710 0.320806280 C23 C 0.413943650 0.737960720 0.320787780 C24 C 0.413948140 0.737956020 0.179211690 C25 C 0.912933350 0.759655350 0.179211880 C26 C 0.912931440 0.759650890 0.320787610 N1 N 0.861917150 0.781591480 0.375176740 N2 N 0.861916190 0.781591870 0.124824870 N3 N 0.643997530 1.064457100 0.375193190 N4 N 0.643985880 1.064458770 0.124840200 N5 N 0.462017660 0.764187790 0.375176200 N6 N 0.462017120 0.764190520 0.124827180 O1 O 0.638587620 1.152078420 0.379781280 O2 O 0.638593110 1.152080790 0.120260670 O3 O 0.374554550 0.716476900 0.379762010 O4 O 0.374567190 0.716463010 0.120235040 O5 O 0.954723690 0.741672940 0.120234910 O6 O 0.954717330 0.741660010 0.379762720 H1 H 0.655996840 0.870081050 0.470090000 H2 H 0.762640070 0.824268240 0.479352450 H3 H 0.762636890 0.824266580 0.020652860 H4 H 0.555549730 0.815239130 0.479356290 H5 H 0.655993590 0.870081390 0.029922290 H6 H 0.649791610 0.970737180 0.479360060 H7 H 0.555550650 0.815241420 0.020652920 H8 H 0.649775510 0.970740530 0.020663140 H9 H 0.461402980 0.763856050 0.468502930 H10 H 0.461407490 0.763854840 0.031500410 H11 H 0.643947480 1.065074240 0.031513290 H12 H 0.643958340 1.065070600 0.468520070 H13 H 0.862564150 0.781304090 0.468503660 H14 H 0.862566620 0.781310620 0.031497900 #END data_TH5_01422 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 16.3453 _cell_length_b 12.1907 _cell_length_c 12.1618 _cell_angle_alpha 103.3627 _cell_angle_beta 69.8176 _cell_angle_gamma 124.6127 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.737052200 0.362346010 0.196063200 C2 C 0.823748130 0.088171140 -0.010534340 C3 C 0.724714210 0.508822310 0.084805150 C4 C 0.678563710 0.513632070 0.009484830 C5 C 0.701164490 0.154407250 0.080423120 C6 C 0.603114520 0.395056220 -0.034233530 C7 C 0.899196230 0.206743240 0.033186590 C8 C 0.573739340 0.271547030 -0.002680270 C9 C 0.643061830 0.276353600 0.292804200 C10 C 0.875185840 0.299548180 0.100951770 C11 C 0.597417850 0.142894840 0.115152500 C12 C 0.619683920 0.267708230 0.071698630 C13 C 0.537145740 0.215309840 0.489734680 C14 C 0.695267990 0.386498490 0.115497890 C15 C 0.628280970 0.305386730 0.412295790 C16 C 0.776749470 0.273195280 0.124220830 C17 C 0.724206770 0.062273040 0.013464200 C18 C 0.477309610 0.068106520 0.324816890 C19 C 0.567477390 0.157560600 0.249007610 C20 C 0.461699570 0.096729900 0.446017850 C21 C 0.348989060 0.028265980 0.646959570 C22 C 0.431638760 0.158163000 0.694849630 C23 C 1.029078480 0.144003850 -0.058502920 C24 C 0.946429610 0.014116510 -0.106407280 C25 C 0.582387550 0.520553120 -0.145583760 C26 C 0.665045270 0.650448230 -0.097699300 N1 N 0.705419480 0.634246560 -0.024221120 N2 N 0.559265590 0.404549710 -0.108911500 N3 N 0.518381650 0.239718840 0.610922750 N4 N 0.372232830 0.010009110 0.526236530 N5 N 0.997187630 0.228382850 0.007147660 N6 N 0.851032340 -0.001312300 -0.077536890 O1 O 0.421014690 0.186335680 0.798633610 O2 O 0.269501390 -0.051767850 0.710844680 O3 O 1.115646270 0.169859700 -0.077256890 O4 O 0.964143680 -0.068232570 -0.165083600 O5 O 0.540904490 0.520598590 -0.210673920 O6 O 0.692435060 0.758714060 -0.122904680 H1 H 0.795720530 0.454545470 0.230057580 H2 H 0.783040870 0.601198210 0.118163020 H3 H 0.515258600 0.180343110 -0.037013120 H4 H 0.934156670 0.391032840 0.134374050 H5 H 0.538754760 0.050691940 0.081154820 H6 H 0.686197380 0.396900180 0.447044230 H7 H 0.666364750 -0.029823810 -0.020795740 H8 H 0.418419500 -0.023968880 0.291881790 H9 H 1.052480760 0.313566330 0.038122540 H10 H 0.797359390 -0.087374170 -0.109714060 H11 H 0.317046630 -0.076022450 0.495972710 H12 H 0.572165780 0.324940790 0.643797910 H13 H 0.759804700 0.720716950 0.006632540 H14 H 0.504673670 0.319766770 -0.141188460 #END data_TH5_01423 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 22.4776 _cell_length_b 22.4776 _cell_length_c 22.4776 _cell_angle_alpha 116.8266 _cell_angle_beta 116.8266 _cell_angle_gamma 116.8266 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.060895550 0.779158560 0.590603920 C2 C 0.077880780 0.645822840 0.399059730 C3 C -0.145635530 0.652033680 0.471058450 C4 C -0.256968050 0.545069030 0.394986170 C5 C 0.041944200 0.649817130 0.485752840 C6 C -0.284976640 0.456067220 0.357080640 C7 C 0.105893340 0.734826680 0.436968030 C8 C -0.201683450 0.473935630 0.395204760 C9 C 0.140970980 0.816232020 0.691564330 C10 C 0.101803940 0.781429340 0.499670740 C11 C 0.009060250 0.614441550 0.520451160 C12 C -0.092013140 0.579769230 0.470279360 C13 C 0.298069060 0.944032520 0.891494090 C14 C -0.063953180 0.668932770 0.508255270 C15 C 0.232858010 0.924095420 0.809635990 C16 C 0.070004570 0.738979870 0.523727330 C17 C 0.045750770 0.603326290 0.423814860 C18 C 0.176822030 0.746006520 0.733789150 C19 C 0.112915050 0.727071050 0.653591240 C20 C 0.270066600 0.855034510 0.853590330 C21 C 0.430677960 0.982596500 1.057895240 C22 C 0.461356100 1.080091410 1.099417450 C23 C 0.144272660 0.734893240 0.349402840 C24 C 0.113575100 0.637384120 0.307865780 C25 C -0.485254960 0.324212970 0.238523190 C26 C -0.454575560 0.421707820 0.280039950 N1 N -0.342517470 0.523481520 0.354844100 N2 N -0.396775210 0.351071880 0.281413940 N3 N 0.391521550 1.051115450 1.011489040 N4 N 0.337279190 0.878714080 0.938063780 N5 N 0.137378670 0.774446840 0.410388410 N6 N 0.083124770 0.602042000 0.336963990 O1 O 0.541010410 1.175132050 1.201823230 O2 O 0.484760490 0.996406380 1.125706550 O3 O 0.172369470 0.773795420 0.329814470 O4 O 0.116082790 0.595038700 0.253659370 O5 O -0.580191870 0.230897100 0.172995220 O6 O -0.523956330 0.409614240 0.249091640 H1 H 0.082676330 0.848364970 0.620078510 H2 H -0.124840940 0.720362110 0.499883130 H3 H -0.224255110 0.404467590 0.365338210 H4 H 0.123650350 0.850306770 0.528612940 H5 H -0.012718030 0.545235610 0.490973510 H6 H 0.255258370 0.993578460 0.839898270 H7 H 0.024236530 0.534412100 0.394074400 H8 H 0.155869290 0.677701350 0.705367850 H9 H 0.157850380 0.838696520 0.437194180 H10 H 0.063129660 0.537739550 0.309012440 H11 H 0.318095690 0.815291460 0.912017450 H12 H 0.412789990 1.116234350 1.040186500 H13 H -0.323576840 0.586925430 0.381452070 H14 H -0.418283170 0.285977970 0.253286430 #END data_TH5_01424 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 35.7027 _cell_length_b 41.0403 _cell_length_c 7.495 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.597623350 0.874684790 0.681427300 C2 C 0.522563680 0.935726340 0.982072100 C3 C 0.653107430 0.902933980 0.517688290 C4 C 0.685496310 0.922067330 0.530806160 C5 C 0.580858900 0.907230800 0.942797840 C6 C 0.697660500 0.933183450 0.697895500 C7 C 0.510398740 0.924609540 0.814987450 C8 C 0.677447960 0.925178680 0.852040520 C9 C 0.606362560 0.846966110 0.811142930 C10 C 0.533698930 0.904672390 0.711472250 C11 C 0.620135360 0.895257700 0.990663140 C12 C 0.645511130 0.906284550 0.837887800 C13 C 0.612474510 0.791562470 0.911745530 C14 C 0.633325370 0.895147800 0.670496790 C15 C 0.603310590 0.813940570 0.777462000 C16 C 0.568672420 0.896094520 0.775409180 C17 C 0.558041700 0.926917570 1.045825830 C18 C 0.627647480 0.836183650 1.111818570 C19 C 0.618547470 0.858102160 0.978537210 C20 C 0.624636160 0.802678280 1.078838630 C21 C 0.631509510 0.746090530 1.190349320 C22 C 0.618185640 0.733913650 1.007308060 C23 C 0.449736160 0.953456080 0.847668170 C24 C 0.463063900 0.965636750 1.030698300 C25 C 0.752000170 0.961459980 0.561718920 C26 C 0.738673020 0.949284850 0.378677360 N1 N 0.706461850 0.930619590 0.381015010 N2 N 0.730025330 0.952153570 0.704688560 N3 N 0.609895130 0.758022890 0.884807120 N4 N 0.633452720 0.779556020 1.208493930 N5 N 0.474899640 0.933974940 0.756853960 N6 N 0.498463330 0.955507270 1.080525790 O1 O 0.615232490 0.705255910 0.973816780 O2 O 0.639662890 0.727577460 1.309339980 O3 O 0.419373890 0.960508940 0.788221660 O4 O 0.443807360 0.982840870 1.123729400 O5 O 0.779743760 0.977996180 0.578440570 O6 O 0.755311100 0.955680300 0.242898150 H1 H 0.588163840 0.866041220 0.551505000 H2 H 0.643931800 0.894451920 0.387700530 H3 H 0.687104240 0.933908280 0.980740500 H4 H 0.524013880 0.896199010 0.582308760 H5 H 0.629592150 0.903902340 1.120587790 H6 H 0.593924200 0.805080590 0.648575940 H7 H 0.567189410 0.935653400 1.175353620 H8 H 0.637089470 0.844533500 1.241630290 H9 H 0.465728560 0.926134490 0.636460460 H10 H 0.506863240 0.963724420 1.201441850 H11 H 0.642277270 0.787215720 1.329820680 H12 H 0.601150510 0.749628590 0.764813740 H13 H 0.698020260 0.922774840 0.259424710 H14 H 0.739154860 0.960360400 0.824420200 #END data_TH5_01425 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.3355 _cell_length_b 12.339 _cell_length_c 20.6956 _cell_angle_alpha 90.0 _cell_angle_beta 102.2553 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.224429890 0.906189990 0.922183150 C2 C 0.404367230 1.046915000 0.793832420 C3 C 0.027722020 0.942686460 0.894371210 C4 C -0.065752540 0.932795950 0.848645800 C5 C 0.287943220 0.912907640 0.819756750 C6 C -0.068989250 0.882516090 0.787497050 C7 C 0.407607450 1.097192850 0.854981400 C8 C 0.021245430 0.842077320 0.772009020 C9 C 0.261563680 0.788712210 0.928985820 C10 C 0.350523590 1.054812920 0.898688210 C11 C 0.218440800 0.813136950 0.809013960 C12 C 0.113174230 0.852183220 0.817424020 C13 C 0.327367130 0.624440510 0.984892870 C14 C 0.116416430 0.902551990 0.878683840 C15 C 0.295802760 0.732415180 0.987280080 C16 C 0.291187160 0.963277710 0.881015640 C17 C 0.344041550 0.954201100 0.776324030 C18 C 0.289337390 0.631806330 0.864920890 C19 C 0.258324940 0.738342000 0.867726650 C20 C 0.324137540 0.574162450 0.923744780 C21 C 0.391802680 0.402480520 0.978509630 C22 C 0.395344040 0.457559230 1.045494780 C23 C 0.527785290 1.237664830 0.831127100 C24 C 0.524228350 1.182592550 0.764137250 C25 C -0.256911720 0.911367140 0.753664740 C26 C -0.253364510 0.966454540 0.820648810 N1 N -0.157369390 0.971852090 0.861966030 N2 N -0.163639700 0.874455130 0.743512130 N3 N 0.362524620 0.564036610 1.042156750 N4 N 0.356272070 0.466641890 0.923703600 N5 N 0.468648090 1.189242870 0.870350780 N6 N 0.462378600 1.091842630 0.751899620 O1 O 0.424827570 0.410603200 1.097216380 O2 O 0.418318490 0.309632660 0.974425190 O3 O 0.578836030 1.317609710 0.847981160 O4 O 0.572305460 1.216662660 0.725176860 O5 O -0.335916650 0.901350830 0.712989000 O6 O -0.329412430 1.002343560 0.835777300 H1 H 0.226949350 0.945287020 0.969730730 H2 H 0.029388600 0.981744650 0.941569640 H3 H 0.017900800 0.803296970 0.724534740 H4 H 0.353565500 1.094353060 0.945903770 H5 H 0.215927180 0.774045410 0.761465430 H6 H 0.298605790 0.770579920 1.034873090 H7 H 0.342073490 0.915894920 0.728869270 H8 H 0.287141690 0.592130290 0.817843080 H9 H 0.471761960 1.226433820 0.914338070 H10 H 0.460805790 1.056422780 0.707569080 H11 H 0.354371410 0.429243990 0.879917440 H12 H 0.365300270 0.599258240 1.086684800 H13 H -0.156237040 1.008376260 0.905920610 H14 H -0.167185310 0.838350980 0.699154820 #END data_TH5_01426 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.5739 _cell_length_b 10.5736 _cell_length_c 22.5525 _cell_angle_alpha 90.0 _cell_angle_beta 112.3687 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.449092360 0.684528560 0.758598360 C2 C 0.309928600 0.433983450 0.598965370 C3 C 0.360963330 0.898462570 0.758946830 C4 C 0.275913210 0.960655070 0.758692730 C5 C 0.323863220 0.528875340 0.698971390 C6 C 0.193868610 0.890476510 0.757935080 C7 C 0.391974480 0.504157400 0.599723600 C8 C 0.196787220 0.758032550 0.757428720 C9 C 0.473532920 0.597326610 0.816660290 C10 C 0.440104070 0.587165000 0.650528930 C11 C 0.297251060 0.554646770 0.757195510 C12 C 0.281022530 0.697412070 0.757681490 C13 C 0.574710010 0.499159130 0.916391770 C14 C 0.363216180 0.767717490 0.758441830 C15 C 0.564718840 0.583754580 0.866482620 C16 C 0.406055950 0.599178580 0.699730380 C17 C 0.275924030 0.446738250 0.649012200 C18 C 0.400549570 0.443314560 0.864963890 C19 C 0.391341080 0.527017210 0.815900420 C20 C 0.492667980 0.428973890 0.915632340 C21 C 0.593114930 0.324512830 1.018399960 C22 C 0.682989300 0.401394410 1.019230700 C23 C 0.381464470 0.409607430 0.496681450 C24 C 0.291579500 0.332742190 0.495847780 C25 C 0.100027660 1.086068560 0.758138670 C26 C 0.189901540 1.162946410 0.758963460 N1 N 0.269755420 1.092213430 0.759169220 N2 N 0.110823080 0.956268880 0.757700380 N3 N 0.664918780 0.481889320 0.967737070 N4 N 0.505991690 0.345926360 0.966264540 N5 N 0.423255540 0.488491040 0.548947900 N6 N 0.264327320 0.352546460 0.547481860 O1 O 0.763521410 0.391664280 1.062025440 O2 O 0.598767740 0.250749160 1.060508090 O3 O 0.412958090 0.401191000 0.454470460 O4 O 0.248179970 0.260299170 0.452938500 O5 O 0.025447100 1.136189590 0.757875650 O6 O 0.190194470 1.277117390 0.759380970 H1 H 0.512888600 0.739094810 0.759186640 H2 H 0.424074200 0.953676460 0.759536570 H3 H 0.132873350 0.704596300 0.756842050 H4 H 0.503550190 0.641053350 0.650654010 H5 H 0.233454680 0.500075540 0.756603010 H6 H 0.628694580 0.637634040 0.867529620 H7 H 0.212349380 0.391973690 0.647965760 H8 H 0.337506310 0.388530470 0.864834470 H9 H 0.482413970 0.538533600 0.548835220 H10 H 0.204984440 0.301246570 0.546272140 H11 H 0.447416430 0.294597380 0.966378890 H12 H 0.724836890 0.531915200 0.968943990 H13 H 0.328418430 1.144170970 0.759708110 H14 H 0.050995970 0.906871600 0.757152590 #END data_TH5_01427 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.2884 _cell_length_b 12.3957 _cell_length_c 14.3982 _cell_angle_alpha 87.4054 _cell_angle_beta 66.926 _cell_angle_gamma 111.091 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.682599250 0.655025340 0.233146770 C2 C 0.271937330 0.454114500 0.341467340 C3 C 0.821918500 0.538279460 0.231148370 C4 C 0.864370130 0.451149640 0.194028840 C5 C 0.493149480 0.525938730 0.212314660 C6 C 0.822341890 0.390156830 0.126435480 C7 C 0.313963550 0.515109740 0.409059410 C8 C 0.737815170 0.416227420 0.095893620 C9 C 0.720537240 0.736918010 0.132722350 C10 C 0.446561580 0.581881800 0.377801070 C11 C 0.604815080 0.542144650 0.108051360 C12 C 0.696388060 0.502347490 0.132900320 C13 C 0.815761080 0.920994760 0.010124970 C14 C 0.738494400 0.563452220 0.200614210 C15 C 0.788764260 0.858675290 0.105743250 C16 C 0.535252270 0.587041990 0.280029630 C17 C 0.362462710 0.459826730 0.242542450 C18 C 0.704653310 0.736630670 -0.029508730 C19 C 0.678429070 0.675815960 0.065007850 C20 C 0.773725620 0.860004090 -0.057465570 C21 C 0.869924560 1.046887300 -0.187002720 C22 C 0.915968530 1.113700420 -0.112958550 C23 C 0.087905860 0.443950530 0.545343280 C24 C 0.041867900 0.377122770 0.471301320 C25 C 0.950094030 0.271518200 0.116508800 C26 C 0.996126060 0.338327020 0.190561340 N1 N 0.948427270 0.422331450 0.222374290 N2 N 0.867011540 0.304178320 0.091438360 N3 N 0.884161910 1.043713260 -0.020852220 N4 N 0.802728340 0.925565300 -0.151783510 N5 N 0.220536380 0.506939280 0.506732000 N6 N 0.139124980 0.388791970 0.375794100 O1 O 0.975694530 1.219902530 -0.134270250 O2 O 0.891310840 1.097424210 -0.270008440 O3 O 0.012912070 0.441215810 0.631122830 O4 O -0.071479550 0.318700330 0.495398810 O5 O 0.984468230 0.195878680 0.082917290 O6 O 1.068840730 0.318339910 0.218674170 H1 H 0.715276180 0.702452060 0.285706600 H2 H 0.855035650 0.584980350 0.283440090 H3 H 0.705858960 0.368493630 0.043540850 H4 H 0.478075600 0.628764490 0.430721060 H5 H 0.572128190 0.494715460 0.055497010 H6 H 0.821742870 0.906736510 0.157501700 H7 H 0.328909410 0.412282530 0.190811790 H8 H 0.672549860 0.690264740 -0.082394540 H9 H 0.249420670 0.550514960 0.556395130 H10 H 0.107313970 0.344266830 0.327838010 H11 H 0.773010160 0.882741930 -0.201407500 H12 H 0.915139930 1.088977980 0.027148420 H13 H 0.979596090 0.465619520 0.271154750 H14 H 0.837493530 0.259385680 0.042586740 #END data_TH5_01428 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 41.2531 _cell_length_b 7.4193 _cell_length_c 21.1923 _cell_angle_alpha 90.0 _cell_angle_beta 122.6001 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.112082740 0.333596470 0.657989450 C2 C 0.131893990 0.179315250 0.485642370 C3 C 0.053845760 0.187477530 0.654754100 C4 C 0.035893380 0.029386690 0.656946450 C5 C 0.134872940 0.125487650 0.600589890 C6 C 0.053094230 -0.138544620 0.663880910 C7 C 0.114694550 0.347247990 0.478708710 C8 C 0.088264750 -0.148561000 0.668627950 C9 C 0.151956320 0.316860250 0.729686420 C10 C 0.107578680 0.404238480 0.533194200 C11 C 0.143916770 0.022803630 0.670822470 C12 C 0.105785520 0.008133510 0.666417180 C13 C 0.207620710 0.409903570 0.847139580 C14 C 0.088553950 0.176368620 0.659471700 C15 C 0.170950650 0.446961200 0.784447990 C16 C 0.117641560 0.293721970 0.593642920 C17 C 0.141997130 0.068191390 0.547069790 C18 C 0.205372230 0.110935340 0.798321090 C19 C 0.169189100 0.148627770 0.736632510 C20 C 0.224822880 0.241978100 0.854072040 C21 C 0.283002770 0.330016740 0.975466940 C22 C 0.264159100 0.513974250 0.967871400 C23 C 0.110826730 0.410609790 0.359906580 C24 C 0.129665080 0.226636300 0.367498580 C25 C -0.000387950 -0.297913370 0.661579670 C26 C -0.019232310 -0.113951770 0.653977180 N1 N 0.000900010 0.033003250 0.652394560 N2 N 0.034219830 -0.292302940 0.665826200 N3 N 0.228011380 0.536236210 0.903937550 N4 N 0.261335160 0.210941450 0.917365210 N5 N 0.105120130 0.453377780 0.416693180 N6 N 0.138440800 0.128077050 0.430127930 O1 O 0.279995260 0.630267540 1.014696020 O2 O 0.314534660 0.293042310 1.028625600 O3 O 0.101725680 0.510109110 0.307830690 O4 O 0.136254410 0.172852540 0.321743280 O5 O -0.014965890 -0.437045620 0.663638320 O6 O -0.049512140 -0.099819960 0.649694190 H1 H 0.098708310 0.464176910 0.652596470 H2 H 0.040288650 0.316798660 0.649376870 H3 H 0.101336900 -0.279234370 0.673982740 H4 H 0.094249490 0.534482010 0.527295840 H5 H 0.157291350 -0.107773800 0.676210620 H6 H 0.157890470 0.577383140 0.779622170 H7 H 0.155299380 -0.061556720 0.551909220 H8 H 0.218944970 -0.018627620 0.804227530 H9 H 0.092681780 0.575006850 0.410927400 H10 H 0.150840440 0.007159060 0.434373870 H11 H 0.274125570 0.090291390 0.923151800 H12 H 0.215959140 0.658123370 0.899706990 H13 H -0.011873320 0.153296380 0.647358680 H14 H 0.046290850 -0.414546120 0.670814290 #END data_TH5_01429 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.4233 _cell_length_b 30.0207 _cell_length_c 12.2016 _cell_angle_alpha 90.0 _cell_angle_beta 52.3871 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.476148230 0.111969710 0.224981320 C2 C 0.436288620 0.063695100 0.580439620 C3 C 0.376637450 0.062790250 0.130552770 C4 C 0.262155280 0.042166090 0.156003530 C5 C 0.347033420 0.098036920 0.472984530 C6 C 0.135048420 0.046496310 0.285742220 C7 C 0.563396020 0.059366170 0.450703410 C8 C 0.122291690 0.071453990 0.390166780 C9 C 0.429078460 0.160364860 0.262937030 C10 C 0.582070420 0.074512510 0.331522550 C11 C 0.240910060 0.119983620 0.465091910 C12 C 0.235805440 0.091697500 0.364171560 C13 C 0.440734650 0.239905440 0.233832300 C14 C 0.363141540 0.087360190 0.234197430 C15 C 0.498416530 0.197632360 0.183630010 C16 C 0.474369560 0.093699240 0.343013250 C17 C 0.327717700 0.083175920 0.591137160 C18 C 0.244080080 0.206298360 0.443246110 C19 C 0.301743900 0.164703330 0.392912640 C20 C 0.313632800 0.244236280 0.363574420 C21 C 0.319691740 0.326425910 0.339639490 C22 C 0.458928610 0.321681770 0.197514720 C23 C 0.661356190 0.023773510 0.555398160 C24 C 0.522109710 0.028511990 0.697519710 C25 C 0.025013040 0.000102670 0.211226610 C26 C 0.164255960 -0.004643840 0.069106380 N1 N 0.270144150 0.017024810 0.055179230 N2 N 0.023921230 0.025412200 0.306500920 N3 N 0.506309300 0.278540280 0.158098260 N4 N 0.260096050 0.286929800 0.409430830 N5 N 0.668528870 0.039781450 0.444912320 N6 N 0.422308500 0.048170690 0.696229870 O1 O 0.521937430 0.353558400 0.125874810 O2 O 0.266690640 0.362254050 0.386393780 O3 O 0.757309440 0.007193360 0.541984280 O4 O 0.502048180 0.015874670 0.802508880 O5 O -0.075914180 -0.017172490 0.237116710 O6 O 0.179339860 -0.025877280 -0.023404700 H1 H 0.574984610 0.108602790 0.124101850 H2 H 0.474566470 0.059231360 0.029759500 H3 H 0.023433290 0.074597020 0.490238250 H4 H 0.680875360 0.071001820 0.231587130 H5 H 0.142077950 0.123349330 0.565976300 H6 H 0.596861630 0.194645960 0.083060750 H7 H 0.229734620 0.086370580 0.692064290 H8 H 0.145744320 0.210017020 0.543547330 H9 H 0.760909240 0.036430020 0.351937570 H10 H 0.331107750 0.051068460 0.790627740 H11 H 0.168386470 0.290584380 0.502925380 H12 H 0.598176490 0.275940220 0.064218030 H13 H 0.361267120 0.013592580 -0.039021340 H14 H -0.068535030 0.028237920 0.399671120 #END data_TH5_01430 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 34.281 _cell_length_b 34.281 _cell_length_c 11.5507 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.337496660 0.179691200 0.317727540 C2 C 0.421208420 0.120444360 0.532852480 C3 C 0.294216740 0.232807150 0.414808430 C4 C 0.292483330 0.268250220 0.475016650 C5 C 0.399409140 0.175753030 0.422230280 C6 C 0.326935950 0.288178900 0.502861760 C7 C 0.386756890 0.100515050 0.505004860 C8 C 0.363157910 0.272684760 0.470531000 C9 C 0.361377230 0.190940210 0.211069710 C10 C 0.358504230 0.118419360 0.435276530 C11 C 0.401258960 0.216573070 0.369261490 C12 C 0.364603620 0.237686840 0.411129780 C13 C 0.377226510 0.195716870 0.008696100 C14 C 0.330088670 0.217722550 0.383232290 C15 C 0.352005940 0.183343540 0.096816960 C16 C 0.364894890 0.155788150 0.394334480 C17 C 0.427445320 0.158299350 0.491000230 C18 C 0.420948590 0.223217430 0.152534310 C19 C 0.395892960 0.210903670 0.238964710 C20 C 0.411680380 0.215643050 0.036540500 C21 C 0.429627440 0.221503250 -0.170755940 C22 C 0.391885380 0.199673720 -0.201258040 C23 C 0.407618740 0.042567580 0.617708050 C24 C 0.445357970 0.064401000 0.648223340 C25 C 0.289786070 0.341188500 0.598804990 C26 C 0.252044730 0.319355780 0.568309740 N1 N 0.257097910 0.284734010 0.508893900 N2 N 0.323837120 0.323338320 0.562835760 N3 N 0.369169520 0.188812960 -0.107830120 N4 N 0.435912620 0.227411670 -0.053890780 N5 N 0.381775310 0.062908350 0.548528160 N6 N 0.448513970 0.101512670 0.602464290 O1 O 0.382896470 0.192606220 -0.300109750 O2 O 0.452078130 0.232628110 -0.244196720 O3 O 0.401193240 0.009936300 0.652069990 O4 O 0.470371850 0.049961730 0.708019890 O5 O 0.289489820 0.371773430 0.650604690 O6 O 0.220304940 0.331749050 0.594713130 H1 H 0.310707830 0.164194290 0.296076050 H2 H 0.267373500 0.217613380 0.393672460 H3 H 0.389654470 0.288343990 0.492510950 H4 H 0.331934830 0.102737600 0.414232440 H5 H 0.428048900 0.232067380 0.390917160 H6 H 0.325407660 0.167940350 0.074330540 H7 H 0.454216120 0.173471380 0.513063110 H8 H 0.447692790 0.238663870 0.173157570 H9 H 0.357041830 0.048150150 0.529146140 H10 H 0.473536440 0.115539300 0.623308600 H11 H 0.460896850 0.241834280 -0.035125510 H12 H 0.344395510 0.174452530 -0.129278400 H13 H 0.231969450 0.270674730 0.489409840 H14 H 0.348466720 0.338063920 0.583556120 #END data_TH5_01431 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.6538 _cell_length_b 13.9658 _cell_length_c 31.0945 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.499997570 0.518262330 0.168424580 C2 C 0.363294450 0.379143900 0.062995350 C3 C 0.673024910 0.555300550 0.159451660 C4 C 0.741282370 0.602630100 0.136125790 C5 C 0.428624950 0.517419460 0.097337890 C6 C 0.718048650 0.658771930 0.100394650 C7 C 0.386524660 0.323002580 0.098726580 C8 C 0.626533730 0.667640450 0.087951280 C9 C 0.435634620 0.600662890 0.179693750 C10 C 0.431107200 0.364598310 0.133944080 C11 C 0.456997690 0.622164040 0.102296140 C12 C 0.559598070 0.620681440 0.111152340 C13 C 0.342490290 0.700759700 0.224821060 C14 C 0.582873650 0.564439700 0.146948590 C15 C 0.401077270 0.622213840 0.219933790 C16 C 0.451899230 0.461176380 0.133133320 C17 C 0.384619510 0.476942530 0.062442950 C18 C 0.354577170 0.734549380 0.148434660 C19 C 0.412355800 0.656904550 0.143897830 C20 C 0.319251130 0.756897720 0.189089790 C21 C 0.222162410 0.862707710 0.233933890 C22 C 0.247617310 0.801208810 0.273075680 C23 C 0.320251940 0.177846960 0.065003140 C24 C 0.294811290 0.239346500 0.025858730 C25 C 0.880248440 0.700741780 0.087558790 C26 C 0.905700670 0.639234300 0.126698850 N1 N 0.833169660 0.595814820 0.147348590 N2 N 0.788163550 0.704567780 0.078132100 N3 N 0.305769140 0.725604850 0.264652270 N4 N 0.260748690 0.834350390 0.195435010 N5 N 0.363997650 0.226025930 0.097893930 N6 N 0.318990410 0.334780680 0.028679430 O1 O 0.218585240 0.818173910 0.308601290 O2 O 0.171936900 0.930917700 0.236851510 O3 O 0.303016750 0.093400990 0.066682480 O4 O 0.256391060 0.206135370 -0.005076360 O5 O 0.937080780 0.742565390 0.066650990 O6 O 0.983739140 0.629805770 0.138397480 H1 H 0.518061420 0.474606520 0.196207910 H2 H 0.691739170 0.512018890 0.187062490 H3 H 0.609278590 0.711274290 0.060241380 H4 H 0.448791730 0.320501040 0.161445090 H5 H 0.438930280 0.665813820 0.074511430 H6 H 0.418638230 0.579217370 0.247801640 H7 H 0.366331780 0.519766120 0.034625300 H8 H 0.336157780 0.778465960 0.120982420 H9 H 0.380336900 0.184570580 0.123470140 H10 H 0.301785600 0.374407940 0.002648770 H11 H 0.243353070 0.875555640 0.169932020 H12 H 0.321928280 0.685724410 0.290753720 H13 H 0.850998980 0.555514090 0.173075680 H14 H 0.772437430 0.745359840 0.052257030 #END data_TH5_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 14.3243 _cell_length_b 20.8087 _cell_length_c 12.3709 _cell_angle_alpha 90.0 _cell_angle_beta 119.7713 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.195604770 0.172804280 0.312922700 C2 C 0.151327590 -0.000183580 0.101821130 C3 C 0.052146150 0.199335670 0.377013300 C4 C -0.000678890 0.180349040 0.441461750 C5 C 0.202929500 0.056242090 0.293073760 C6 C 0.025641020 0.121802810 0.506017220 C7 C 0.125011290 0.058361940 0.037265970 C8 C 0.104810890 0.082181200 0.506188500 C9 C 0.313586930 0.169029740 0.414909020 C10 C 0.137843270 0.116144850 0.101359160 C11 C 0.244315480 0.064451300 0.432395270 C12 C 0.156547440 0.101287050 0.442334000 C13 C 0.496086040 0.204976510 0.542366060 C14 C 0.130181460 0.159939730 0.377663960 C15 C 0.390900430 0.216127690 0.445817290 C16 C 0.176563230 0.114893400 0.228401700 C17 C 0.190506800 -0.001010080 0.230540190 C18 C 0.443571710 0.098973070 0.574986130 C19 C 0.339956100 0.110376750 0.479578700 C20 C 0.522408530 0.146429000 0.606916030 C21 C 0.711750470 0.180744340 0.741324550 C22 C 0.682916210 0.244879720 0.670609810 C23 C 0.070611750 0.002940370 -0.162891340 C24 C 0.099431230 -0.061195360 -0.092174730 C25 C -0.108038300 0.140091320 0.574768520 C26 C -0.136876720 0.204224110 0.504042090 N1 N -0.079936540 0.218240240 0.443789530 N2 N -0.028953190 0.104827890 0.568840460 N3 N 0.577044870 0.250815730 0.577254020 N4 N 0.628036280 0.137399270 0.702293760 N5 N 0.086309140 0.056918300 -0.090734960 N6 N 0.137296230 -0.056491640 0.034318470 O1 O 0.748571300 0.286917800 0.695378140 O2 O 0.801422430 0.169355220 0.825020000 O3 O 0.036675740 0.005619460 -0.273721750 O4 O 0.089493060 -0.111949960 -0.144091250 O5 O -0.151763400 0.122072480 0.631317650 O6 O -0.204635980 0.239633640 0.501655760 H1 H 0.175139930 0.218327510 0.262724000 H2 H 0.031171800 0.244751770 0.327337280 H3 H 0.124580610 0.036953910 0.556452800 H4 H 0.117230310 0.161205300 0.050504550 H5 H 0.264778800 0.018925600 0.482585590 H6 H 0.371363970 0.261615670 0.396434950 H7 H 0.210645490 -0.046591060 0.279632920 H8 H 0.464788400 0.053816110 0.625539960 H9 H 0.066968560 0.098822680 -0.138616710 H10 H 0.155955970 -0.099143020 0.079671480 H11 H 0.648253140 0.095360000 0.749756160 H12 H 0.559247790 0.293331550 0.531478380 H13 H -0.099822120 0.260649320 0.397578780 H14 H -0.010818040 0.062684560 0.615877210 #END data_TH5_01433 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 36.8206 _cell_length_b 9.9734 _cell_length_c 15.6823 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.613992560 0.349091060 0.566499990 C2 C 0.716417440 0.518944910 0.643073260 C3 C 0.555346080 0.480406650 0.606628320 C4 C 0.535269940 0.599264070 0.599700610 C5 C 0.664030450 0.508615150 0.551669250 C6 C 0.548850880 0.706820350 0.551798240 C7 C 0.702837580 0.411386650 0.690973810 C8 C 0.582522540 0.695633190 0.510775850 C9 C 0.620290800 0.313150180 0.472905440 C10 C 0.669618260 0.352293780 0.668884540 C11 C 0.639127490 0.548147160 0.477846750 C12 C 0.602160070 0.577967620 0.517949780 C13 C 0.621222490 0.173847010 0.347709460 C14 C 0.588554230 0.470215950 0.565937300 C15 C 0.613960710 0.190305930 0.434791980 C16 C 0.650425520 0.400864570 0.599657490 C17 C 0.696793300 0.567525880 0.573030120 C18 C 0.641140230 0.405522610 0.338939260 C19 C 0.633897590 0.420899180 0.424916630 C20 C 0.634805770 0.281399370 0.299808020 C21 C 0.636397830 0.142849210 0.168516800 C22 C 0.621519170 0.025028830 0.220991470 C23 C 0.756205710 0.416980980 0.787422160 C24 C 0.771080550 0.534816550 0.734953060 C25 C 0.494567170 0.844888630 0.584380220 C26 C 0.479691150 0.727068510 0.636861030 N1 N 0.501659480 0.614800210 0.639438030 N2 N 0.527967680 0.823152460 0.546646140 N3 N 0.615327730 0.052180550 0.306168830 N4 N 0.641641920 0.260524520 0.213377380 N5 N 0.723264730 0.366320300 0.760128970 N6 N 0.749572340 0.574667030 0.667334860 O1 O 0.615712640 -0.083381340 0.189581510 O2 O 0.642980680 0.132603010 0.093386990 O3 O 0.772315580 0.372314030 0.848153040 O4 O 0.799580740 0.588332360 0.751976650 O5 O 0.478086670 0.948873190 0.576935890 O6 O 0.450818600 0.732897650 0.673147680 H1 H 0.603433340 0.265457230 0.603747960 H2 H 0.544587160 0.397738710 0.643863120 H3 H 0.592790380 0.779488270 0.473851600 H4 H 0.659346710 0.269082580 0.706387710 H5 H 0.649689170 0.631780770 0.440602450 H6 H 0.603449990 0.106406740 0.471296820 H7 H 0.707547980 0.650832320 0.536368390 H8 H 0.651659960 0.488137900 0.301282570 H9 H 0.713805720 0.288713570 0.795321850 H10 H 0.759724700 0.652410480 0.633349750 H11 H 0.651455280 0.337269480 0.177955480 H12 H 0.605527480 -0.026413380 0.339932030 H13 H 0.491501550 0.537992690 0.674264600 H14 H 0.537421790 0.901679620 0.512281230 #END data_TH5_01434 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 20.2003 _cell_length_b 18.0089 _cell_length_c 15.0274 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.781198500 0.305753800 0.735186470 C2 C 0.680558430 0.095819580 0.757088350 C3 C 0.898146110 0.305862260 0.662489390 C4 C 0.936864820 0.290420040 0.587367510 C5 C 0.717452010 0.202221320 0.674002490 C6 C 0.907313290 0.261514250 0.510400730 C7 C 0.710107420 0.124725770 0.834055560 C8 C 0.839012720 0.248018340 0.508476300 C9 C 0.728137760 0.356902320 0.696422600 C10 C 0.743516100 0.192858070 0.830720930 C11 C 0.726506490 0.252256640 0.592743350 C12 C 0.801166960 0.263415130 0.582914930 C13 C 0.658882910 0.465208550 0.685952960 C14 C 0.830771700 0.292374580 0.660020230 C15 C 0.708582530 0.425051370 0.729718920 C16 C 0.747055850 0.231179060 0.751108210 C17 C 0.684384560 0.135014770 0.676703010 C18 C 0.649443530 0.367207580 0.575712320 C19 C 0.698530780 0.327943350 0.619318350 C20 C 0.629327950 0.436301060 0.608990040 C21 C 0.556564960 0.546589990 0.594590430 C22 C 0.588939490 0.578255680 0.678901850 C23 C 0.673448320 0.016409190 0.923306080 C24 C 0.641083340 -0.015260220 0.838988520 C25 C 1.015292040 0.258125730 0.431919050 C26 C 1.047665340 0.289785370 0.516235790 N1 N 1.004968310 0.302970740 0.586325750 N2 N 0.947723640 0.246975080 0.437231060 N3 N 0.637337900 0.534140280 0.716698520 N4 N 0.580083750 0.478140610 0.567611620 N5 N 0.705077090 0.083856220 0.912563550 N6 N 0.647831770 0.027864210 0.763469840 O1 O 0.572960060 0.637555160 0.709594940 O2 O 0.513622580 0.579514350 0.555034350 O3 O 0.671203910 -0.015688980 0.993767850 O4 O 0.611881920 -0.073747190 0.839200310 O5 O 1.046977580 0.244088000 0.365914650 O6 O 1.106323390 0.302117350 0.520481960 H1 H 0.804175630 0.328229250 0.795035020 H2 H 0.921510200 0.328231760 0.721734740 H3 H 0.816625940 0.225631880 0.448562060 H4 H 0.766222210 0.214743140 0.890684050 H5 H 0.703527270 0.229776720 0.532898650 H6 H 0.731142630 0.447927680 0.789248870 H7 H 0.661337530 0.112149180 0.617505180 H8 H 0.626245410 0.345328020 0.516087430 H9 H 0.726168610 0.104027870 0.968694570 H10 H 0.626251120 0.006285280 0.708437190 H11 H 0.558284400 0.457985380 0.511962640 H12 H 0.658218220 0.555730740 0.772210930 H13 H 1.027013380 0.323821080 0.641429320 H14 H 0.927088160 0.226086030 0.381170400 #END data_TH5_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 41.1754 _cell_length_b 15.5376 _cell_length_c 15.9268 _cell_angle_alpha 90.0 _cell_angle_beta 48.7283 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.348251190 1.077416220 0.148710300 C2 C 0.332827460 1.325357740 0.058123030 C3 C 0.420569490 0.996102980 -0.000447370 C4 C 0.465678090 0.995797450 -0.069764850 C5 C 0.361682460 1.232163950 0.115689730 C6 C 0.486924570 1.066025790 -0.069274140 C7 C 0.311579770 1.255131170 0.057635850 C8 C 0.463084860 1.136634000 0.000531830 C9 C 0.334121000 1.093811360 0.263371820 C10 C 0.315485340 1.172955740 0.086415690 C11 C 0.387572100 1.207389840 0.149618440 C12 C 0.418574910 1.136408750 0.068677360 C13 C 0.294587360 1.070970840 0.458904310 C14 C 0.397289940 1.066052690 0.068187380 C15 C 0.303898070 1.047368610 0.360062780 C16 C 0.340397260 1.161809920 0.115199120 C17 C 0.358003120 1.313486030 0.087392890 C18 C 0.346408840 1.187902600 0.361049510 C19 C 0.355404620 1.164168680 0.263865120 C20 C 0.315831340 1.141202430 0.459397820 C21 C 0.276079540 1.120940060 0.660965180 C22 C 0.252806540 1.044006270 0.660425460 C23 C 0.280834190 1.347910670 -0.001701780 C24 C 0.304113750 1.424840840 -0.001178110 C25 C 0.558413000 0.996906160 -0.211474260 C26 C 0.535138470 0.919976740 -0.212018250 N1 N 0.490677750 0.926943310 -0.140534360 N2 N 0.531835360 1.062985420 -0.139585740 N3 N 0.264411130 1.026352070 0.558641340 N4 N 0.305562780 1.162403420 0.559598100 N5 N 0.286881150 1.269905300 0.027974710 N6 N 0.328037580 1.405944790 0.028927950 O1 O 0.226277640 1.002210760 0.743423910 O2 O 0.268945210 1.143229110 0.744408070 O3 O 0.258855980 1.355560200 -0.026398050 O4 O 0.301534760 1.496580830 -0.025451350 O5 O 0.597209230 0.999038800 -0.269997010 O6 O 0.554544180 0.858020440 -0.271002640 H1 H 0.331729640 1.022810110 0.148329520 H2 H 0.404437040 0.941413980 -0.001459550 H3 H 0.479846990 1.190674890 0.000274350 H4 H 0.298905570 1.119021580 0.085769590 H5 H 0.404092090 1.262000240 0.149997500 H6 H 0.287270790 0.992896160 0.360580930 H7 H 0.374316750 1.368279910 0.087509580 H8 H 0.362671510 1.242165040 0.362331820 H9 H 0.271345020 1.219809890 0.027246950 H10 H 0.343191800 1.457273970 0.028895760 H11 H 0.320643100 1.212965620 0.561249510 H12 H 0.248805620 0.975487700 0.559582800 H13 H 0.475788730 0.875768930 -0.141815690 H14 H 0.547631920 1.113234170 -0.140149770 #END data_TH5_01436 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.5262 _cell_length_b 31.5088 _cell_length_c 12.3442 _cell_angle_alpha 90.0 _cell_angle_beta 74.6607 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.182354550 0.642640630 0.943186000 C2 C 0.327986560 0.663263060 1.190807180 C3 C 0.274643490 0.632761230 0.735591540 C4 C 0.339166130 0.609248870 0.657925360 C5 C 0.272211730 0.618481610 1.066785290 C6 C 0.379251420 0.573942940 0.693685080 C7 C 0.287899290 0.698568650 1.155051470 C8 C 0.354858050 0.562113290 0.807148590 C9 C 0.115088870 0.608246480 0.996712430 C10 C 0.239694190 0.693676660 1.074599460 C11 C 0.256541260 0.577299640 1.009368400 C12 C 0.291121460 0.585496700 0.883242000 C13 C -0.028857580 0.575062730 1.062279180 C14 C 0.250962410 0.620865930 0.847417220 C15 C 0.023681440 0.609449950 1.011333600 C16 C 0.232053750 0.653851120 1.030962750 C17 C 0.319910920 0.623026860 1.146151910 C18 C 0.103890360 0.538803780 1.082901420 C19 C 0.155245780 0.572877200 1.032540890 C20 C 0.011226060 0.539758100 1.098046170 C21 C -0.135271150 0.503899140 1.167291860 C22 C -0.179181420 0.542574520 1.128114310 C23 C 0.343498230 0.746379580 1.281236500 C24 C 0.387419860 0.707703830 1.320398480 C25 C 0.472065480 0.560323670 0.500040100 C26 C 0.428158640 0.599002030 0.460868390 N1 N 0.365467630 0.619871780 0.544274350 N2 N 0.443119680 0.551479890 0.613545370 N3 N -0.121252750 0.574656230 1.079024830 N4 N -0.043604870 0.506266540 1.148314790 N5 N 0.297651050 0.737990880 1.201722580 N6 N 0.375298720 0.669598780 1.270993520 O1 O -0.258754850 0.544574390 1.139687530 O2 O -0.178260430 0.473675200 1.211485840 O3 O 0.348940260 0.781535460 1.317741420 O4 O 0.429463380 0.710638650 1.389519720 O5 O 0.527908310 0.539290890 0.435699850 O6 O 0.447427670 0.610196230 0.363894640 H1 H 0.151185020 0.670094010 0.915383060 H2 H 0.244016970 0.660037600 0.707036810 H3 H 0.386295890 0.534729930 0.833957460 H4 H 0.208921860 0.721213590 1.047489200 H5 H 0.287712710 0.549848210 1.037177520 H6 H -0.008010580 0.636627020 0.983947720 H7 H 0.351196850 0.595902260 1.174406430 H8 H 0.134256730 0.511321800 1.110892230 H9 H 0.269068420 0.763782100 1.176726690 H10 H 0.404618570 0.644399390 1.297631480 H11 H -0.015613140 0.480551180 1.174572840 H12 H -0.151153530 0.599932570 1.053638290 H13 H 0.337115130 0.645294340 0.517197810 H14 H 0.472653900 0.525908420 0.638111560 #END data_TH5_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 27.0229 _cell_length_b 20.4362 _cell_length_c 10.8666 _cell_angle_alpha 90.0 _cell_angle_beta 98.6067 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.063174340 0.265496790 0.054524260 C2 C -0.036870540 0.101993040 -0.026331150 C3 C 0.145834790 0.245612590 0.206373750 C4 C 0.190976320 0.211044760 0.232233450 C5 C 0.037317420 0.162631670 -0.050887430 C6 C 0.203286250 0.163831440 0.148262920 C7 C -0.049181700 0.149206750 0.057635270 C8 C 0.170466900 0.151135210 0.038347100 C9 C 0.066555420 0.293667620 -0.074263670 C10 C -0.017940800 0.203435900 0.087323170 C11 C 0.085955890 0.178117910 -0.100881670 C12 C 0.125990540 0.185474650 0.013554900 C13 C 0.063405270 0.375983430 -0.233473060 C14 C 0.113658840 0.232774250 0.097676050 C15 C 0.058839090 0.358086050 -0.111202240 C16 C 0.024984750 0.209930010 0.033233060 C17 C 0.006694300 0.108957580 -0.080703460 C18 C 0.083466040 0.263610640 -0.279234460 C19 C 0.078885790 0.246368680 -0.158388080 C20 C 0.075711680 0.328769870 -0.317446460 C21 C 0.073046330 0.411409640 -0.485479250 C22 C 0.059563410 0.463129620 -0.393491230 C23 C -0.126235640 0.088918550 0.086856150 C24 C -0.112746690 0.037193880 -0.005118280 C25 C 0.283552600 0.139209580 0.283050150 C26 C 0.270065620 0.190926310 0.375041350 N1 N 0.224729840 0.222074540 0.340419340 N2 N 0.248575690 0.130615110 0.177758730 N3 N 0.056022640 0.440213380 -0.275484320 N4 N 0.079860130 0.348752940 -0.438154740 N5 N -0.092874700 0.140304470 0.109495840 N6 N -0.069028760 0.048848250 -0.053166550 O1 O 0.052601830 0.519727470 -0.422904740 O2 O 0.077326180 0.424921350 -0.591521630 O3 O -0.163431750 0.084645060 0.135568160 O4 O -0.138701370 -0.010176830 -0.033020920 O5 O 0.322064780 0.108416590 0.302056770 O6 O 0.297338880 0.203215710 0.470695410 H1 H 0.053601140 0.302208210 0.119816320 H2 H 0.136662160 0.282062350 0.271993540 H3 H 0.180351840 0.114486240 -0.026033330 H4 H -0.027811870 0.239703910 0.152438780 H5 H 0.095525570 0.141404040 -0.166173370 H6 H 0.049298000 0.395013720 -0.046930140 H7 H 0.015881460 0.072130630 -0.145594500 H8 H 0.092977240 0.227440950 -0.344972080 H9 H -0.102257040 0.173999250 0.170288680 H10 H -0.060627960 0.014351280 -0.113636880 H11 H 0.088728470 0.315205030 -0.499848060 H12 H 0.047111110 0.474852750 -0.215901650 H13 H 0.216349360 0.256017890 0.401958540 H14 H 0.257977230 0.096375350 0.118016600 #END data_TH5_01438 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 37.849 _cell_length_b 10.7718 _cell_length_c 22.4943 _cell_angle_alpha 90.0 _cell_angle_beta 46.3411 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.347693960 1.224047930 0.763245050 C2 C 0.391735720 1.243925610 0.895567860 C3 C 0.400677940 1.342654850 0.624224420 C4 C 0.446561200 1.358500500 0.544408650 C5 C 0.399533130 1.165047680 0.786919940 C6 C 0.486088550 1.284773020 0.516435310 C7 C 0.352207600 1.317649450 0.923543320 C8 C 0.479774360 1.195125760 0.568249180 C9 C 0.338713390 1.085389260 0.764210740 C10 C 0.336336590 1.314814970 0.882773680 C11 C 0.420847790 1.087599430 0.711475260 C12 C 0.434365870 1.180103510 0.646934920 C13 C 0.294740390 0.901905070 0.786136940 C14 C 0.394766830 1.253962530 0.674958230 C15 C 0.297147870 1.031293530 0.789067460 C16 C 0.359934320 1.238906950 0.814944590 C17 C 0.415435320 1.167284810 0.826793460 C18 C 0.376240340 0.883760670 0.733101020 C19 C 0.378311400 1.011527370 0.736189730 C20 C 0.334265990 0.828176460 0.758169280 C21 C 0.290792450 0.635598420 0.779451940 C22 C 0.247493170 0.716364670 0.810092110 C23 C 0.342313190 1.402385360 1.036856470 C24 C 0.385618170 1.321631310 1.006205520 C25 C 0.541330500 1.389103920 0.380566920 C26 C 0.498030640 1.469876300 0.411213070 N1 N 0.454503680 1.446536980 0.490786560 N2 N 0.531073850 1.303718910 0.436598470 N3 N 0.253719730 0.842677750 0.810464710 N4 N 0.330286120 0.699854180 0.756290050 N5 N 0.329718000 1.392488620 0.992187120 N6 N 0.406286390 1.249667690 0.937999480 O1 O 0.210725750 0.671940700 0.832198000 O2 O 0.290101430 0.523889690 0.776017480 O3 O 0.320963600 1.469548320 1.095867680 O4 O 0.400351000 1.321527230 1.039674190 O5 O 0.581402340 1.400013480 0.312258090 O6 O 0.502028960 1.548089130 0.368439590 H1 H 0.316958070 1.281376010 0.784998470 H2 H 0.370317440 1.400206400 0.645277070 H3 H 0.510611440 1.138536670 0.545993990 H4 H 0.305702680 1.372251910 0.904928610 H5 H 0.451583100 1.030274150 0.689727090 H6 H 0.266348080 1.087523240 0.810818600 H7 H 0.445997390 1.110573180 0.805640170 H8 H 0.406634670 0.825842340 0.711553190 H9 H 0.301120540 1.446244490 1.013110190 H10 H 0.434780750 1.196953010 0.918513900 H11 H 0.358538080 0.645396640 0.736235380 H12 H 0.224883850 0.894703430 0.830812460 H13 H 0.426304630 1.500484210 0.510126100 H14 H 0.559961660 1.251175240 0.415532900 #END data_TH5_01439 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 23.0721 _cell_length_b 23.0721 _cell_length_c 22.6806 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.842318540 0.152333520 -0.080130250 C2 C 1.025285850 0.135639870 -0.046959110 C3 C 0.808313500 0.240210540 -0.143226810 C4 C 0.811107800 0.269732480 -0.197142870 C5 C 0.941209490 0.126905250 -0.109040600 C6 C 0.845923960 0.248318310 -0.242872330 C7 C 0.990470200 0.157051940 -0.001229050 C8 C 0.877983510 0.197360940 -0.234732960 C9 C 0.824860260 0.091424670 -0.099826650 C10 C 0.930633680 0.163376690 -0.009622380 C11 C 0.906754060 0.112701780 -0.164762070 C12 C 0.874976700 0.168497180 -0.181378730 C13 C 0.769828960 0.002874500 -0.100347530 C14 C 0.840096670 0.189949450 -0.135567020 C15 C 0.780167140 0.058233980 -0.077218370 C16 C 0.906330990 0.148357340 -0.063228430 C17 C 1.000302920 0.120527980 -0.101131950 C18 C 0.849838520 0.015380360 -0.168719530 C19 C 0.859740600 0.069970550 -0.145637390 C20 C 0.804647250 -0.018541620 -0.146073960 C21 C 0.749548360 -0.110815310 -0.148755640 C22 C 0.711407740 -0.087355660 -0.098662840 C23 C 1.075503580 0.167045410 0.064908390 C24 C 1.113644130 0.143594050 0.014810380 C25 C 0.817685850 0.329564360 -0.308477370 C26 C 0.779549690 0.353025230 -0.258380760 N1 N 0.779961940 0.320570210 -0.207173760 N2 N 0.847406220 0.279088930 -0.295757720 N3 N 0.725362370 -0.032352950 -0.079166560 N4 N 0.792812190 -0.073840010 -0.167744050 N5 N 1.017158940 0.171541140 0.051917770 N6 N 1.084600740 0.130058340 -0.036665550 O1 O 0.672084000 -0.115264420 -0.078001010 O2 O 0.741993390 -0.158264030 -0.169833500 O3 O 1.095412080 0.180512000 0.112187480 O4 O 1.165329380 0.137529400 0.020348850 O5 O 0.821238960 0.353769890 -0.355528270 O6 O 0.751334760 0.396780120 -0.263692200 H1 H 0.815247460 0.168983910 -0.044571230 H2 H 0.781227090 0.257153660 -0.108111270 H3 H 0.904802090 0.181152470 -0.270415500 H4 H 0.904070230 0.179994090 0.026063030 H5 H 0.933828820 0.096051350 -0.200318170 H6 H 0.752960450 0.074404850 -0.041823250 H7 H 1.027641460 0.103990300 -0.136245370 H8 H 0.876538900 -0.001605880 -0.204118430 H9 H 0.992573410 0.187058740 0.085352520 H10 H 1.110298680 0.114655280 -0.069279390 H11 H 0.817588820 -0.089891130 -0.200769830 H12 H 0.699856770 -0.017476110 -0.046146100 H13 H 0.754634660 0.336567830 -0.174555890 H14 H 0.872357070 0.264155800 -0.329187990 #END data_TH5_01440 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.9101 _cell_length_b 7.5171 _cell_length_c 33.521 _cell_angle_alpha 90.0 _cell_angle_beta 80.8391 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.029830850 0.300510430 0.638271710 C2 C -0.238236490 -0.014397360 0.716106840 C3 C 0.258905060 0.190293660 0.626308860 C4 C 0.343062920 0.054965680 0.612192200 C5 C -0.107242500 0.043222400 0.652655890 C6 C 0.300718270 -0.101709510 0.596240210 C7 C -0.195896330 0.142279220 0.732058570 C8 C 0.174171380 -0.123222680 0.594389370 C9 C -0.033770070 0.333883800 0.601494240 C10 C -0.108629640 0.249825450 0.708056670 C11 C -0.048538490 0.010548740 0.608749530 C12 C 0.091744890 0.011004360 0.608390140 C13 C -0.111780550 0.504369250 0.550223770 C14 C 0.134166480 0.167964240 0.624370210 C15 C -0.051267300 0.496749650 0.584052830 C16 C -0.064823330 0.200180050 0.668636660 C17 C -0.193358430 -0.063696870 0.676135600 C18 C -0.136012790 0.183243100 0.552134830 C19 C -0.076195760 0.176926360 0.585514110 C20 C -0.154133110 0.347696950 0.534273330 C21 C -0.236512530 0.516092120 0.480676340 C22 C -0.190121070 0.687720550 0.498150250 C23 C -0.328962230 0.090238960 0.798206690 C24 C -0.375336370 -0.081405050 0.780733160 C25 C 0.514057470 -0.225540640 0.582952100 C26 C 0.560442840 -0.053914660 0.600429880 N1 N 0.469723570 0.070670540 0.613452060 N2 N 0.387696750 -0.232831970 0.582551570 N3 N -0.131799350 0.665017150 0.531492360 N4 N -0.213846830 0.361519540 0.500594960 N5 N -0.243049810 0.186159850 0.771966480 N6 N -0.325076620 -0.117335120 0.741064820 O1 O -0.203983150 0.831835400 0.483613010 O2 O -0.289003720 0.517218820 0.451577280 O3 O -0.365435080 0.137174970 0.832482900 O4 O -0.450432900 -0.177481540 0.800453110 O5 O 0.583655010 -0.345099550 0.570509510 O6 O 0.668684050 -0.030493080 0.602552520 H1 H 0.062753800 0.422337160 0.650676170 H2 H 0.292646510 0.311059690 0.638600180 H3 H 0.142354540 -0.245027330 0.581985580 H4 H -0.076454040 0.370841520 0.720697820 H5 H -0.081468020 -0.111279840 0.596347820 H6 H -0.018840730 0.618816860 0.596164280 H7 H -0.226742700 -0.185244430 0.664078960 H8 H -0.169158900 0.062746930 0.539551920 H9 H -0.213345680 0.298923720 0.783904960 H10 H -0.356515260 -0.230861780 0.729965290 H11 H -0.244942600 0.249511430 0.488735590 H12 H -0.101740240 0.779287620 0.542672860 H13 H 0.501684230 0.183051100 0.624896530 H14 H 0.358504260 -0.346723500 0.570952770 #END data_TH5_01441 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.038 _cell_length_b 11.8097 _cell_length_c 30.9694 _cell_angle_alpha 90.0 _cell_angle_beta 46.251 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.128325790 0.670751070 0.598657270 C2 C 0.347254360 0.978661860 0.581753540 C3 C -0.084041130 0.585803710 0.705316810 C4 C -0.226646770 0.600570720 0.763946820 C5 C 0.135935670 0.875815590 0.607348700 C6 C -0.307999860 0.702104800 0.780530500 C7 C 0.428610060 0.877129850 0.565167860 C8 C -0.246830330 0.788979050 0.738502140 C9 C 0.088453990 0.695461280 0.562234650 C10 C 0.362813570 0.774403330 0.569765990 C11 C -0.022234010 0.858662830 0.629348610 C12 C -0.106007220 0.773699770 0.680733500 C13 C 0.079287130 0.664154230 0.487992570 C14 C -0.024508560 0.671981250 0.664119550 C15 C 0.124587770 0.629166430 0.517136580 C16 C 0.217436580 0.774099550 0.590734440 C17 C 0.200014960 0.977578660 0.602954180 C18 C -0.038186620 0.832344130 0.550315650 C19 C 0.006958620 0.797181090 0.578846570 C20 C -0.002056200 0.765691610 0.504572960 C21 C -0.015327770 0.738167000 0.428827860 C22 C 0.073785220 0.626939190 0.410663300 C23 C 0.650256050 0.978393280 0.537995890 C24 C 0.561127160 1.089618060 0.556170310 C25 C -0.520145290 0.633261160 0.884211230 C26 C -0.431020100 0.522037950 0.866045580 N1 N -0.291828210 0.516443240 0.807208590 N2 N -0.449419460 0.713128840 0.839334060 N3 N 0.112753180 0.600523270 0.442258610 N4 N -0.044816030 0.797218820 0.474375870 N5 N 0.574734000 0.882184880 0.544318360 N6 N 0.417143080 1.078866930 0.576441970 O1 O 0.107034180 0.567242890 0.371491380 O2 O -0.056343060 0.771125170 0.404796360 O3 O 0.777308540 0.975876770 0.519525310 O4 O 0.613915640 1.179764050 0.552848390 O5 O -0.643246170 0.649178180 0.934267310 O6 O -0.479860060 0.445295190 0.900968780 H1 H 0.191587290 0.591802600 0.585761130 H2 H -0.021997610 0.506875140 0.692938180 H3 H -0.310735800 0.867248550 0.751799900 H4 H 0.426763210 0.696279890 0.556810890 H5 H -0.085485610 0.937616010 0.642243170 H6 H 0.187514680 0.550420750 0.503959660 H7 H 0.138012880 1.056651040 0.615672930 H8 H -0.101195130 0.910801660 0.562808320 H9 H 0.634884520 0.809546610 0.532169400 H10 H 0.359787700 1.152866990 0.588251800 H11 H -0.103623680 0.870331510 0.485858830 H12 H 0.171443800 0.526995920 0.429790150 H13 H -0.234409120 0.442655090 0.795897020 H14 H -0.509505370 0.785976780 0.851972570 #END data_TH5_01442 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.0772 _cell_length_b 20.1413 _cell_length_c 12.2705 _cell_angle_alpha 90.0 _cell_angle_beta 57.4164 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.459680470 0.584675560 0.372189640 C2 C 0.257825880 0.501487980 0.220458200 C3 C 0.632882510 0.667811220 0.226100050 C4 C 0.666533960 0.728084630 0.158421150 C5 C 0.305961310 0.590099830 0.316947370 C6 C 0.578530050 0.768237090 0.159307220 C7 C 0.345825620 0.461334610 0.219575860 C8 C 0.456783670 0.748157180 0.227869610 C9 C 0.360335360 0.606912820 0.508125400 C10 C 0.414187510 0.485899460 0.267783420 C11 C 0.296809370 0.658985690 0.373829210 C12 C 0.424359180 0.688593820 0.294400050 C13 C 0.254338960 0.615810150 0.739712350 C14 C 0.512521830 0.648369430 0.293514510 C15 C 0.351795170 0.591246380 0.622493280 C16 C 0.394122260 0.549874560 0.316060680 C17 C 0.238089980 0.566249440 0.269551590 C18 C 0.175689260 0.671586300 0.624269950 C19 C 0.272169350 0.647135940 0.509014380 C20 C 0.166330370 0.655958620 0.740600440 C21 C 0.052962120 0.667015060 0.979351390 C22 C 0.149369440 0.623032150 0.978378940 C23 C 0.300308100 0.368110340 0.120101410 C24 C 0.203914230 0.412099480 0.121056970 C25 C 0.733169690 0.852275380 0.020065130 C26 C 0.829576020 0.808287250 0.019086100 N1 N 0.786553640 0.750004110 0.088925180 N2 N 0.616079180 0.827784510 0.090639220 N3 N 0.241426250 0.601528030 0.857697650 N4 N 0.070937830 0.679299610 0.859418200 N5 N 0.362408810 0.397234020 0.169829650 N6 N 0.191934260 0.475014250 0.171549320 O1 O 0.144447260 0.608482830 1.076542750 O2 O -0.032265480 0.689117800 1.078322460 O3 O 0.319922600 0.312081190 0.078661360 O4 O 0.143230910 0.392721950 0.080398560 O5 O 0.758602320 0.904499710 -0.037069680 O6 O 0.935330300 0.823860170 -0.038875310 H1 H 0.528107960 0.553452660 0.371501100 H2 H 0.701715440 0.637096740 0.224795760 H3 H 0.389369780 0.779605910 0.227930820 H4 H 0.482090040 0.454408900 0.266651700 H5 H 0.228379050 0.690204440 0.374514360 H6 H 0.419435930 0.560207800 0.622871940 H7 H 0.169742100 0.596923430 0.269795300 H8 H 0.107072400 0.702705590 0.626023410 H9 H 0.425633760 0.367650670 0.168559480 H10 H 0.128070380 0.503425630 0.171544840 H11 H 0.006684820 0.708353610 0.861594240 H12 H 0.304273290 0.572590060 0.858592100 H13 H 0.851128220 0.721532100 0.087373600 H14 H 0.553552090 0.857307440 0.090378790 #END data_TH5_01443 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 37.7443 _cell_length_b 14.4917 _cell_length_c 11.0265 _cell_angle_alpha 90.0 _cell_angle_beta 77.3687 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.144891070 0.220857090 0.053670170 C2 C 0.203768320 -0.034859790 -0.019041490 C3 C 0.083952300 0.234156820 -0.018949600 C4 C 0.048799950 0.200043470 -0.011407660 C5 C 0.155313200 0.058705550 0.096426610 C6 C 0.036228550 0.124784730 0.065943970 C7 C 0.216340630 0.040398590 -0.096390230 C8 C 0.058796710 0.083559010 0.135831360 C9 C 0.144709900 0.239583930 0.190232670 C10 C 0.198206040 0.125281120 -0.076921380 C11 C 0.121625420 0.081573770 0.196825640 C12 C 0.093453290 0.117661630 0.127831410 C13 C 0.153512650 0.326072790 0.367505340 C14 C 0.106047130 0.193057600 0.050341870 C15 C 0.155359610 0.320095930 0.239437250 C16 C 0.167907620 0.134099490 0.018936330 C17 C 0.173048240 -0.025317390 0.077862150 C18 C 0.130207910 0.169498900 0.394219200 C19 C 0.132117080 0.164188090 0.267724300 C20 C 0.140943780 0.250812570 0.444856250 C21 C 0.149425040 0.336443450 0.631204250 C22 C 0.163194940 0.418886620 0.546468970 C23 C 0.266880690 -0.052519210 -0.219015990 C24 C 0.253106080 -0.134965420 -0.134289500 C25 C -0.023365080 0.128445940 0.005885100 C26 C -0.009592500 0.210884390 -0.078858230 N1 N 0.025429180 0.238907250 -0.079268820 N2 N 0.001076760 0.093120000 0.070569710 N3 N 0.163908360 0.405591190 0.421857980 N4 N 0.139561850 0.259799320 0.571697530 N5 N 0.246999400 0.027789620 -0.191633690 N6 N 0.222647150 -0.117993530 -0.041792300 O1 O 0.172682130 0.490069240 0.586594610 O2 O 0.147434330 0.338947830 0.741925820 O3 O 0.293242170 -0.058022110 -0.303409430 O4 O 0.267988780 -0.209159440 -0.148104310 O5 O -0.053457910 0.097083010 0.014836010 O6 O -0.028209560 0.248198010 -0.140519950 H1 H 0.154667170 0.279375290 -0.006476660 H2 H 0.093420030 0.292449350 -0.079109390 H3 H 0.048801660 0.025332100 0.195422880 H4 H 0.208160870 0.183107320 -0.137332410 H5 H 0.111851660 0.023051580 0.256967910 H6 H 0.165129910 0.378754140 0.180374850 H7 H 0.163540110 -0.084006340 0.137210490 H8 H 0.120519310 0.111637000 0.454912600 H9 H 0.256399830 0.081518070 -0.248250040 H10 H 0.213887800 -0.172960170 0.013298690 H11 H 0.130542200 0.206026780 0.628730910 H12 H 0.173045780 0.460510300 0.367173370 H13 H 0.034129940 0.293291730 -0.135551070 H14 H -0.008380790 0.038818070 0.126014070 #END data_TH5_01444 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 11.6765 _cell_length_b 25.0912 _cell_length_c 21.28 _cell_angle_alpha 90.0 _cell_angle_beta 90.5633 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.026564170 0.356895450 0.165156620 C2 C 0.142141720 0.197490990 0.126002820 C3 C 0.158260400 0.435287440 0.131305390 C4 C 0.213744600 0.461905200 0.082369690 C5 C 0.059248010 0.281340890 0.094994860 C6 C 0.202627540 0.443347970 0.020475100 C7 C 0.153255380 0.216046890 0.187897440 C8 C 0.136017730 0.398152750 0.007451830 C9 C -0.097539380 0.356414650 0.141617270 C10 C 0.117028610 0.267623880 0.203271050 C11 C 0.005989860 0.322550520 0.050607470 C12 C 0.081553310 0.372120270 0.056030250 C13 C -0.301503200 0.369021550 0.146234260 C14 C 0.092688590 0.390711700 0.118036530 C15 C -0.193096770 0.371945400 0.174856570 C16 C 0.070384190 0.299930920 0.157000990 C17 C 0.094786930 0.230491280 0.079414560 C18 C -0.215345590 0.334806540 0.051006690 C19 C -0.108677770 0.337822010 0.079611490 C20 C -0.312622090 0.350460940 0.084341520 C21 C -0.523379040 0.362592870 0.086201330 C22 C -0.511199170 0.382923410 0.154002960 C23 C 0.239197700 0.130479790 0.222759760 C24 C 0.227032740 0.110153940 0.154954490 C25 C 0.326917390 0.515854810 -0.019183540 C26 C 0.339103050 0.536180990 0.048620380 N1 N 0.280860930 0.507004450 0.093165820 N2 N 0.259327790 0.471056300 -0.026732260 N3 N -0.400567200 0.384172680 0.177624660 N4 N -0.422106390 0.348216010 0.057729840 N5 N 0.200839800 0.181862880 0.232723920 N6 N 0.179301940 0.145915920 0.112827130 O1 O -0.592933490 0.396765280 0.184234500 O2 O -0.615257660 0.359506180 0.059943150 O3 O 0.279519620 0.103247000 0.264181750 O4 O 0.257232520 0.065989720 0.139884370 O5 O 0.373407720 0.537683440 -0.062581880 O6 O 0.395755260 0.574940900 0.061712910 H1 H 0.035208060 0.371323650 0.213284680 H2 H 0.167420410 0.449981460 0.179054130 H3 H 0.127971730 0.384114980 -0.040625020 H4 H 0.126017350 0.281602490 0.251326630 H5 H -0.002651160 0.308118430 0.002480900 H6 H -0.185428460 0.386371450 0.222789910 H7 H 0.086560940 0.215739500 0.031644340 H8 H -0.224891660 0.320495900 0.003116710 H9 H 0.209408970 0.194706980 0.277625660 H10 H 0.171827670 0.131962200 0.068334990 H11 H -0.431487250 0.334898910 0.013064900 H12 H -0.393890500 0.397655770 0.222352100 H13 H 0.289705600 0.520872430 0.137627050 H14 H 0.252106550 0.458126980 -0.071664250 #END data_TH5_01445 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 49.6673 _cell_length_b 12.3076 _cell_length_c 12.7617 _cell_angle_alpha 90.0 _cell_angle_beta 65.949 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.357271190 0.454376670 0.653944760 C2 C 0.298105610 0.705009600 0.642116360 C3 C 0.348128050 0.257960260 0.600202490 C4 C 0.345991940 0.188014990 0.517288530 C5 C 0.339007590 0.583301900 0.552356590 C6 C 0.349974770 0.228456030 0.409263190 C7 C 0.294123260 0.664572390 0.750141420 C8 C 0.356096960 0.338884910 0.384040210 C9 C 0.387691920 0.504998420 0.589106650 C10 C 0.312751700 0.582942010 0.759001940 C11 C 0.364642040 0.529222840 0.454021020 C12 C 0.358166030 0.407352090 0.466373570 C13 C 0.436774320 0.562211630 0.556585820 C14 C 0.354176580 0.366837490 0.574593370 C15 C 0.410033520 0.513137410 0.627002020 C16 C 0.335017630 0.542789540 0.660576580 C17 C 0.320721110 0.663862440 0.542834140 C18 C 0.418002550 0.594072110 0.410846120 C19 C 0.391681740 0.545516480 0.480887460 C20 C 0.440756620 0.602659590 0.448564210 C21 C 0.491536480 0.663514380 0.409981810 C22 C 0.487173650 0.619208880 0.528316620 C23 C 0.251779820 0.788151510 0.847722220 C24 C 0.256140660 0.832442520 0.729382640 C25 C 0.341715770 0.046028480 0.345151100 C26 C 0.337350400 0.001728710 0.463492040 N1 N 0.339936120 0.077623400 0.538662030 N2 N 0.347650830 0.155962840 0.329403000 N3 N 0.460000510 0.572490920 0.590625090 N4 N 0.467714380 0.650848430 0.381372690 N5 N 0.271346890 0.707868950 0.846599950 N6 N 0.279062840 0.786208010 0.637342070 O1 O 0.506245540 0.625088800 0.563808550 O2 O 0.514244830 0.706287930 0.346880080 O3 O 0.232559950 0.821535350 0.935182330 O4 O 0.240551730 0.902716600 0.718249620 O5 O 0.340037210 -0.011635470 0.271521410 O6 O 0.332031890 -0.092840920 0.488460730 H1 H 0.354173980 0.422933570 0.737943480 H2 H 0.345008170 0.225830730 0.683560890 H3 H 0.359141760 0.369366800 0.300154420 H4 H 0.309479820 0.552197310 0.843038380 H5 H 0.367737570 0.560671990 0.370026370 H6 H 0.407176710 0.482089480 0.710473460 H7 H 0.323616240 0.695730050 0.459624090 H8 H 0.421311000 0.625647960 0.327076970 H9 H 0.268201330 0.679476800 0.925202410 H10 H 0.281667670 0.816211590 0.559925740 H11 H 0.470916030 0.680431590 0.303149280 H12 H 0.457449210 0.543668400 0.668419860 H13 H 0.337001260 0.047237330 0.616297280 H14 H 0.350471580 0.183980390 0.251016380 #END data_TH5_01446 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 18.1367 _cell_length_b 15.1961 _cell_length_c 19.2793 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.236584910 0.131087320 0.285955070 C2 C 0.035674780 0.269083600 0.334048070 C3 C 0.242773200 0.047784340 0.168139740 C4 C 0.239125820 0.052333170 0.095628510 C5 C 0.151440610 0.254967940 0.274192080 C6 C 0.226949520 0.133374270 0.062835450 C7 C 0.047851520 0.188044880 0.366843030 C8 C 0.218405640 0.209950550 0.102519300 C9 C 0.296333740 0.198994100 0.302151670 C10 C 0.112324110 0.140325640 0.353090400 C11 C 0.214049260 0.281071790 0.225265010 C12 C 0.222080030 0.204869140 0.174058370 C13 C 0.407215180 0.256316970 0.353583180 C14 C 0.234279840 0.123681820 0.206910630 C15 C 0.357393860 0.186886600 0.344046500 C16 C 0.163638720 0.173781690 0.307044950 C17 C 0.087957900 0.302492510 0.287465910 C18 C 0.333025570 0.349055100 0.278433580 C19 C 0.284134340 0.280183110 0.269301510 C20 C 0.395036730 0.337359890 0.320794430 C21 C 0.508763640 0.400235780 0.372266950 C22 C 0.522103160 0.311457710 0.408187620 C23 C -0.070900730 0.198811590 0.430088420 C24 C -0.084243310 0.287583740 0.394157490 C25 C 0.231352590 0.063617980 -0.053405680 C26 C 0.244685380 -0.025160550 -0.017481780 N1 N 0.247306320 -0.022157200 0.054114980 N2 N 0.223717900 0.134829740 -0.009409920 N3 N 0.469616960 0.247611930 0.395257220 N4 N 0.446023830 0.404605380 0.331742510 N5 N -0.005636720 0.157327090 0.412796810 N6 N -0.029221760 0.314313410 0.349273420 O1 O 0.574858570 0.298844000 0.445053250 O2 O 0.550412450 0.461578410 0.379196890 O3 O -0.114612640 0.167880490 0.470530920 O4 O -0.139075260 0.330605930 0.404658260 O5 O 0.227835710 0.070195930 -0.115720940 O6 O 0.252269000 -0.092548780 -0.049867200 H1 H 0.246051830 0.068072860 0.311455560 H2 H 0.252223680 -0.015278290 0.193012870 H3 H 0.209000760 0.272355520 0.076621440 H4 H 0.121215680 0.077656420 0.378751210 H5 H 0.204577430 0.344087210 0.199767600 H6 H 0.367331810 0.124413980 0.369665540 H7 H 0.077999650 0.365292980 0.262357030 H8 H 0.324107850 0.412055190 0.253289160 H9 H 0.002392080 0.098901880 0.436877510 H10 H -0.038781510 0.372926890 0.325984810 H11 H 0.437966460 0.463507430 0.308403080 H12 H 0.479143380 0.189469630 0.419280330 H13 H 0.256120170 -0.081155010 0.077058830 H14 H 0.214954620 0.192877540 -0.033828960 #END data_TH5_01447 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 65.8187 _cell_length_b 7.5645 _cell_length_c 21.4982 _cell_angle_alpha 90.0 _cell_angle_beta 148.6538 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.387946740 1.361081390 0.184993780 C2 C 0.444207990 0.886345990 0.396681130 C3 C 0.396824320 1.444856510 0.091636230 C4 C 0.391616300 1.397124840 0.015589420 C5 C 0.393003680 1.039953070 0.208507000 C6 C 0.374150080 1.235072050 -0.045131950 C7 C 0.461673560 1.048396540 0.457402890 C8 C 0.361874750 1.120579510 -0.029867180 C9 C 0.346471820 1.343527370 0.102128190 C10 C 0.444605520 1.207037610 0.392940900 C11 C 0.355622000 1.061166240 0.072617060 C12 C 0.367127890 1.168722420 0.045361540 C13 C 0.288270850 1.430885490 0.004561070 C14 C 0.384624960 1.331069740 0.106190770 C15 C 0.326351980 1.467873160 0.084120680 C16 C 0.410501270 1.202296610 0.269338280 C17 C 0.409654880 0.882759470 0.271431280 C18 C 0.291402750 1.143595210 -0.037374930 C19 C 0.328974300 1.181178960 0.041299940 C20 C 0.270805430 1.268828930 -0.056154140 C21 C 0.209995020 1.351298140 -0.159574720 C22 C 0.229128170 1.528821570 -0.093060520 C23 C 0.515266960 0.897646460 0.654211610 C24 C 0.496135820 0.720123180 0.587692690 C25 C 0.380549920 1.295552720 -0.141335600 C26 C 0.399686340 1.473069150 -0.074810100 N1 N 0.403386820 1.506895520 -0.002241580 N2 N 0.369553080 1.192976430 -0.119865670 N3 N 0.266706720 1.551558990 -0.016843920 N4 N 0.232874180 1.237627970 -0.134454920 N5 N 0.496028790 1.045717620 0.582035300 N6 N 0.462193840 0.731804960 0.464409300 O1 O 0.212332910 1.640013390 -0.106858180 O2 O 0.177257460 1.314606750 -0.228801480 O3 O 0.545018800 0.906156550 0.761988590 O4 O 0.509951460 0.580733370 0.640050750 O5 O 0.375575160 1.249749680 -0.207548820 O6 O 0.410658510 1.575153690 -0.085588890 H1 H 0.401528330 1.487087100 0.232211430 H2 H 0.410376120 1.570609660 0.138221230 H3 H 0.348387080 0.995437020 -0.077287240 H4 H 0.458362430 1.331774410 0.440813220 H5 H 0.342042520 0.935153690 0.025407790 H6 H 0.339604290 1.593725670 0.130672100 H7 H 0.396369520 0.756605560 0.225292700 H8 H 0.277615030 1.018547120 -0.084822590 H9 H 0.508979050 1.161723210 0.627129300 H10 H 0.449920390 0.613765690 0.421803610 H11 H 0.219875350 1.121185010 -0.178950350 H12 H 0.278934550 1.669160000 0.026361160 H13 H 0.416051580 1.624345650 0.041021150 H14 H 0.356987960 1.076389650 -0.164311980 #END data_TH5_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,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 9.7801 _cell_length_b 17.2432 _cell_length_c 17.7607 _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 0.756689550 0.481218890 0.882669020 C2 C 0.690900640 0.393695700 0.658557630 C3 C 0.927960770 0.406363200 0.968104790 C4 C 1.061788450 0.379571110 0.978929780 C5 C 0.823069380 0.462557910 0.751165790 C6 C 1.162526990 0.394753940 0.924752330 C7 C 0.590160060 0.378515020 0.712733350 C8 C 1.129542260 0.436742510 0.859692340 C9 C 0.779913190 0.567885240 0.869849780 C10 C 0.606334720 0.405630190 0.786572110 C11 C 0.943126930 0.509317720 0.782401050 C12 C 0.997205750 0.462967570 0.849454480 C13 C 0.746608220 0.704945880 0.887174380 C14 C 0.896285790 0.447758630 0.903730620 C15 C 0.713028980 0.628241950 0.905531620 C16 C 0.722148470 0.447348270 0.805440050 C17 C 0.807924310 0.436009500 0.678160950 C18 C 0.914597810 0.658624390 0.797115570 C19 C 0.880830330 0.583096030 0.815572300 C20 C 0.847339330 0.720129280 0.832993460 C21 C 0.817735560 0.862116710 0.848321620 C22 C 0.707385460 0.845483910 0.907672550 C23 C 0.449193060 0.306837170 0.619805510 C24 C 0.559557850 0.323461050 0.560458960 C25 C 1.337828400 0.325158010 0.999719820 C26 C 1.227470380 0.308520530 1.059066260 N1 N 1.099151390 0.337580580 1.042783470 N2 N 1.294295420 0.366990290 0.937834110 N3 N 0.682334250 0.767898370 0.921444730 N4 N 0.877462030 0.797310750 0.816485930 N5 N 0.475429270 0.336201020 0.690745220 N6 N 0.670571130 0.365613820 0.585798000 O1 O 0.647205450 0.896886170 0.939790030 O2 O 0.849506010 0.927375480 0.831003210 O3 O 0.346989650 0.270623100 0.605085980 O4 O 0.549310690 0.301088750 0.496298780 O5 O 1.454190000 0.303033370 1.007010610 O6 O 1.251885230 0.272527710 1.115797150 H1 H 0.678355460 0.469413200 0.924794390 H2 H 0.850740900 0.394298330 1.010391340 H3 H 1.208286040 0.448179980 0.818099290 H4 H 0.527743810 0.393559120 0.828083980 H5 H 1.021454600 0.521120840 0.740271400 H6 H 0.634898200 0.617119240 0.947553610 H7 H 0.885297300 0.447446770 0.635794860 H8 H 0.992419620 0.671008730 0.755252650 H9 H 0.401803970 0.324786000 0.729253550 H10 H 0.742448490 0.376119060 0.546063790 H11 H 0.949986720 0.809183780 0.777477890 H12 H 0.609364320 0.757842160 0.960681620 H13 H 1.027496540 0.326154330 1.082400000 H14 H 1.368138340 0.377499300 0.899208980 #END data_TH5_01449 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 16.9763 _cell_length_b 16.0024 _cell_length_c 10.8968 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.822759710 0.249925920 0.967830260 C2 C 0.983162130 0.043714960 1.011910130 C3 C 0.859899220 0.390711750 1.072509960 C4 C 0.914043240 0.456403920 1.083172910 C5 C 0.943854820 0.173855980 0.919970490 C6 C 0.982784430 0.456473450 1.011895470 C7 C 0.914420480 0.043643190 1.083184190 C8 C 0.997454600 0.390849780 0.929883600 C9 C 0.805981350 0.249892170 0.830006690 C10 C 0.860161910 0.109229910 1.072536080 C11 C 0.949980420 0.250053440 0.835916180 C12 C 0.943705960 0.326259190 0.919938740 C13 C 0.727534040 0.249765110 0.646176690 C14 C 0.874839730 0.326190420 0.991343240 C15 C 0.732715860 0.249796240 0.774514190 C16 C 0.874989770 0.173785320 0.991375410 C17 C 0.997719490 0.109372440 0.929908270 C18 C 0.870267630 0.249925990 0.631884820 C19 C 0.874846680 0.249958670 0.758599580 C20 C 0.796274490 0.249828720 0.574898690 C21 C 0.718631180 0.249710630 0.382077900 C22 C 0.643328950 0.249637920 0.460159930 C23 C 0.951712110 -0.090517170 1.181270180 C24 C 1.027020520 -0.090434720 1.103199460 C25 C 1.026423140 0.590685300 1.103242910 C26 C 0.951122750 0.590605620 1.181331730 N1 N 0.901849190 0.522940380 1.163563430 N2 N 1.035010900 0.523074760 1.025491420 N3 N 0.655185030 0.249670480 0.585623140 N4 N 0.788345860 0.249790420 0.447547070 N5 N 0.902339380 -0.022927710 1.163554690 N6 N 1.035497620 -0.022792560 1.025479680 O1 O 0.578546240 0.249553930 0.414469660 O2 O 0.716583330 0.249702260 0.271337640 O3 O 0.937089670 -0.145951790 1.252876560 O4 O 1.075144140 -0.145795100 1.109773810 O5 O 1.074466070 0.646123000 1.109862260 O6 O 0.936434030 0.645972630 1.253019010 H1 H 0.769308480 0.249869550 1.023253490 H2 H 0.806865220 0.391258630 1.128106290 H3 H 1.050848670 0.391502740 0.875132620 H4 H 0.807130820 0.108576220 1.128136660 H5 H 1.003433110 0.250103670 0.780496360 H6 H 0.679141700 0.249746400 0.828845250 H7 H 1.051113070 0.108826230 0.875153460 H8 H 0.923119030 0.249973320 0.575862050 H9 H 0.852957290 -0.023842560 1.215628100 H10 H 1.085399950 -0.023599730 0.974620330 H11 H 0.837465210 0.249839650 0.394856490 H12 H 0.605024920 0.249617320 0.635877480 H13 H 0.852474370 0.523746840 1.215657830 H14 H 1.084912150 0.523987560 0.974632800 #END data_TH5_01450 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 23.2665 _cell_length_b 19.7365 _cell_length_c 24.141 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.218579400 0.576811660 0.703506530 C2 C 0.124275400 0.389209050 0.699089550 C3 C 0.271219500 0.613956040 0.613351880 C4 C 0.267000140 0.631336070 0.557221380 C5 C 0.135415730 0.507654310 0.678208380 C6 C 0.213278690 0.631461190 0.530931060 C7 C 0.177995320 0.389083840 0.725381450 C8 C 0.163720840 0.614204440 0.560743270 C9 C 0.176005980 0.626079160 0.730030600 C10 C 0.210527120 0.448744700 0.728023320 C11 C 0.119155970 0.577042380 0.654850920 C12 C 0.168272920 0.597112750 0.616127340 C13 C 0.142177970 0.710143510 0.794390830 C14 C 0.222091340 0.596988730 0.642465440 C15 C 0.186099670 0.667693300 0.775083660 C16 C 0.189233420 0.507528670 0.704546590 C17 C 0.103028000 0.448995470 0.675411910 C18 C 0.078599600 0.667938990 0.722480670 C19 C 0.122186500 0.626202970 0.703694230 C20 C 0.088455350 0.710265580 0.768103390 C21 C 0.051074560 0.796927390 0.833209100 C22 C 0.109924760 0.796791870 0.862007090 C23 C 0.169020560 0.266989840 0.748146810 C24 C 0.110174000 0.267125460 0.719340200 C25 C 0.257057880 0.666851710 0.441828660 C26 C 0.315908260 0.666709340 0.470627670 N1 N 0.315158270 0.648830750 0.525968370 N2 N 0.211092930 0.649072080 0.475039980 N3 N 0.150080850 0.753065360 0.839625540 N4 N 0.046011310 0.753299790 0.788704020 N5 N 0.197446210 0.328467220 0.748364380 N6 N 0.093381380 0.328711100 0.697437850 O1 O 0.120061480 0.832515530 0.901406180 O2 O 0.012186230 0.832772510 0.848610120 O3 O 0.188766120 0.216523740 0.769034540 O4 O 0.080896070 0.216770650 0.716222280 O5 O 0.251680480 0.681503090 0.393554430 O6 O 0.359562080 0.681235380 0.446345520 H1 H 0.260351160 0.576713050 0.723950090 H2 H 0.313012250 0.614019390 0.633311560 H3 H 0.122342080 0.614458230 0.539998820 H4 H 0.252061770 0.448101490 0.748470640 H5 H 0.077383510 0.577135830 0.634408670 H6 H 0.227531400 0.667985790 0.795729460 H7 H 0.061389930 0.448547200 0.655157330 H8 H 0.036856610 0.668419580 0.702428120 H9 H 0.236164140 0.327593830 0.767490940 H10 H 0.054515100 0.328017980 0.678587840 H11 H 0.006993290 0.753947690 0.770146120 H12 H 0.188650500 0.753530580 0.859037890 H13 H 0.354251310 0.648958030 0.544386380 H14 H 0.172597620 0.649388020 0.455488920 #END data_TH5_01451 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.5908 _cell_length_b 31.1466 _cell_length_c 12.2423 _cell_angle_alpha 90.0 _cell_angle_beta 94.9001 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.242088590 0.423351120 0.575835650 C2 C 0.364854080 0.314548780 0.740119930 C3 C 0.316276060 0.456516210 0.412969480 C4 C 0.345957670 0.450536750 0.309189210 C5 C 0.279138830 0.347142710 0.589724450 C6 C 0.336748550 0.410494540 0.257229740 C7 C 0.374061010 0.354590140 0.792081550 C8 C 0.297850720 0.376389680 0.308997550 C9 C 0.148208070 0.409124980 0.556084530 C10 C 0.335455290 0.391086050 0.742278450 C11 C 0.225045490 0.349244000 0.479674680 C12 C 0.268740320 0.382568760 0.411426020 C13 C -0.005501950 0.413816880 0.559995300 C14 C 0.277964520 0.422683600 0.463478410 C15 C 0.076609960 0.431474860 0.584003910 C16 C 0.288364040 0.387256670 0.641778530 C17 C 0.317029880 0.310959390 0.638299780 C18 C 0.058181480 0.351347460 0.480042990 C19 C 0.138981930 0.369009580 0.504034720 C20 C -0.014711370 0.373773510 0.508043050 C21 C -0.173581400 0.376737950 0.509631080 C22 C -0.163492620 0.420603030 0.566546130 C23 C 0.462829980 0.322865140 0.949550510 C24 C 0.452750680 0.279001460 0.892623130 C25 C 0.406426960 0.437327410 0.095774390 C26 C 0.416521340 0.481191150 0.152698000 N1 N 0.385048170 0.483556780 0.254682180 N2 N 0.367210510 0.405989550 0.154030070 N3 N -0.079768660 0.434997500 0.586362040 N4 N -0.097608310 0.357426660 0.485726440 N5 N 0.422195230 0.356669260 0.893297730 N6 N 0.404353910 0.279103220 0.792645940 O1 O -0.224709510 0.440887490 0.591938090 O2 O -0.243203860 0.360481670 0.487589280 O3 O 0.503491990 0.327247390 1.037267470 O4 O 0.485024040 0.246840690 0.932905610 O5 O 0.431196660 0.430920500 0.006432210 O6 O 0.449709050 0.511327520 0.110785890 H1 H 0.249249420 0.454486260 0.616240560 H2 H 0.323715380 0.487641850 0.452480110 H3 H 0.291036830 0.345521040 0.268065700 H4 H 0.342979880 0.421932510 0.783193560 H5 H 0.217887920 0.318107340 0.439276890 H6 H 0.083031490 0.462494600 0.624238960 H7 H 0.310294440 0.279812100 0.598770870 H8 H 0.050345090 0.320370920 0.439845950 H9 H 0.429407710 0.385368330 0.931818250 H10 H 0.398274130 0.249972420 0.756114860 H11 H -0.105278030 0.328542280 0.448231340 H12 H -0.074136430 0.463944000 0.623912220 H13 H 0.392160970 0.512655500 0.291188560 H14 H 0.361014370 0.377258480 0.115486690 #END data_TH5_01452 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.1801 _cell_length_b 23.6841 _cell_length_c 12.7194 _cell_angle_alpha 90.0 _cell_angle_beta 130.9753 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.200739740 0.406472920 0.689215070 C2 C 0.408427790 0.354361290 1.000943160 C3 C 0.129823600 0.360458220 0.443879410 C4 C 0.103550930 0.310948840 0.364026670 C5 C 0.288837770 0.340097940 0.862386900 C6 C 0.116234340 0.258579950 0.428570560 C7 C 0.395745300 0.406730640 0.936404240 C8 C 0.155205300 0.255665540 0.573034750 C9 C 0.173999620 0.402973050 0.765702980 C10 C 0.329089980 0.425774930 0.834202620 C11 C 0.224214070 0.309553080 0.808669030 C12 C 0.180943670 0.304735870 0.651061820 C13 C 0.119145990 0.434925290 0.849653210 C14 C 0.168236170 0.357199540 0.586400860 C15 C 0.140461730 0.445000680 0.775043850 C16 C 0.276132090 0.392561320 0.797728690 C17 C 0.354469050 0.320979620 0.963353310 C18 C 0.165847590 0.340211960 0.904211280 C19 C 0.186708000 0.350510230 0.830368340 C20 C 0.131833250 0.382558200 0.914205410 C21 C 0.075879030 0.413040170 1.003745490 C22 C 0.061982840 0.470406790 0.933035520 C23 C 0.518424180 0.423889790 1.076227680 C24 C 0.532317330 0.366518070 1.146919440 C25 C 0.050168850 0.208453140 0.202377870 C26 C 0.036279250 0.265820890 0.131674110 N1 N 0.064536940 0.311864370 0.220063270 N2 N 0.089107190 0.210418560 0.345092940 N3 N 0.085150460 0.475823330 0.862296350 N4 N 0.109729990 0.374381020 0.987348160 N5 N 0.450951730 0.438537150 0.977032780 N6 N 0.475519790 0.337093120 1.102062030 O1 O 0.032842120 0.507922560 0.939287280 O2 O 0.058304830 0.402759940 1.068885000 O3 O 0.563542750 0.453844960 1.105799280 O4 O 0.589009960 0.348672120 1.235373600 O5 O 0.028441610 0.164887940 0.137165850 O6 O 0.002985870 0.270050320 0.007557960 H1 H 0.190879090 0.447194030 0.639030820 H2 H 0.119705720 0.400784780 0.392891290 H3 H 0.164726640 0.214913490 0.621973940 H4 H 0.319823230 0.466379340 0.784877410 H5 H 0.234080080 0.268832810 0.858860250 H6 H 0.130387840 0.485685920 0.725459560 H7 H 0.364838140 0.280506450 1.013957160 H8 H 0.175417370 0.299821620 0.954569710 H9 H 0.442584750 0.476450200 0.931348570 H10 H 0.485468840 0.299368480 1.149581120 H11 H 0.118525240 0.336776140 1.034513950 H12 H 0.075629470 0.513852910 0.816245890 H13 H 0.054957670 0.349374410 0.171982480 H14 H 0.097838960 0.172294570 0.390226640 #END data_TH5_01453 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 28.0377 _cell_length_b 16.6785 _cell_length_c 30.2305 _cell_angle_alpha 107.4863 _cell_angle_beta 31.4684 _cell_angle_gamma 136.9346 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.085678290 0.353375150 0.609647810 C2 C -0.710998390 -0.365592080 1.200571790 C3 C 0.597227640 0.767364730 0.311088140 C4 C 0.775865780 0.864623940 0.207845740 C5 C -0.309154150 -0.073068000 0.888291520 C6 C 0.663970170 0.685726870 0.275036560 C7 C -0.599112310 -0.186703660 1.133386070 C8 C 0.373317000 0.409382330 0.445543020 C9 C 0.000999510 0.231858870 0.614279570 C10 C -0.340429020 0.050424220 0.942261650 C11 C -0.121412610 0.022284370 0.734001720 C12 C 0.198516090 0.315097600 0.546550940 C13 C -0.062687330 0.153779700 0.573573670 C14 C 0.310616290 0.494319530 0.479236300 C15 C 0.025386520 0.282613910 0.560495910 C16 C -0.197061010 0.106147800 0.820982040 C17 C -0.564327710 -0.307551620 1.076708540 C18 C -0.198550640 -0.075387320 0.694966690 C19 C -0.111109300 0.052629750 0.681598900 C20 C -0.174602420 -0.025131940 0.640777240 C21 C -0.245453190 -0.113961070 0.601942230 C22 C -0.122865140 0.082021250 0.528330440 C23 C -1.008129500 -0.479893420 1.452152460 C24 C -1.130682460 -0.675848210 1.525746120 C25 C 1.138269800 1.059035640 -0.001528030 C26 C 1.260837980 1.255004710 -0.075123610 N1 N 1.066202230 1.137848340 0.037591160 N2 N 0.849445180 0.791300860 0.167749860 N3 N -0.042755330 0.197777140 0.521241010 N4 N -0.259562620 -0.148810090 0.651431880 N5 N -0.752189060 -0.252524160 1.261596220 N6 N -0.968942650 -0.599067630 1.391750700 O1 O -0.098863470 0.130494970 0.480315260 O2 O -0.323530030 -0.228722700 0.615219850 O3 O -1.128193160 -0.522871340 1.554452070 O4 O -1.352826030 -0.882062620 1.689348510 O5 O 1.285230480 1.135051150 -0.086359300 O6 O 1.509903530 1.494282280 -0.221258350 H1 H 0.172677390 0.492474490 0.557407290 H2 H 0.685992010 0.907557280 0.257822270 H3 H 0.288840040 0.272602780 0.496307340 H4 H -0.255662510 0.187560620 0.891688790 H5 H -0.208431020 -0.116829190 0.786256760 H6 H 0.111728360 0.420752540 0.508285300 H7 H -0.652800670 -0.447387230 1.130160940 H8 H -0.285482310 -0.214246650 0.746805030 H9 H -0.674059400 -0.125285550 1.215149030 H10 H -1.052391410 -0.730179750 1.442330410 H11 H -0.340788110 -0.278514340 0.699682340 H12 H 0.037619620 0.326442570 0.472455210 H13 H 1.150073270 1.269480360 -0.012711210 H14 H 0.771726080 0.664569730 0.214473160 #END data_TH5_01454 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 14.6142 _cell_length_b 16.9542 _cell_length_c 10.7958 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.664194800 0.458013090 0.950880070 C2 C 0.908928350 0.349833680 0.808013110 C3 C 0.635665760 0.449094940 1.188441940 C4 C 0.666742660 0.466503020 1.308147000 C5 C 0.829126150 0.454326590 0.913111540 C6 C 0.749598280 0.506794680 1.324776850 C7 C 0.826073550 0.309543170 0.791378920 C8 C 0.801464840 0.529718140 1.221719490 C9 C 0.664683280 0.539451200 0.890125040 C10 C 0.744324660 0.342045340 0.836042480 C11 C 0.817537770 0.532580920 0.981656060 C12 C 0.770290040 0.512297140 1.103901270 C13 C 0.605519010 0.649388560 0.774266580 C14 C 0.687283710 0.471934070 1.087241310 C15 C 0.593918800 0.573806150 0.824373610 C16 C 0.746121760 0.413962500 0.896450090 C17 C 0.910124580 0.422671030 0.869326480 C18 C 0.759717620 0.654428060 0.857637450 C19 C 0.747689840 0.579814980 0.906780640 C20 C 0.688376230 0.689678300 0.790888370 C21 C 0.631266030 0.804886870 0.672256290 C22 C 0.540500680 0.760749990 0.654044030 C23 C 0.904451930 0.199955970 0.682242030 C24 C 0.995218600 0.244089750 0.700474410 C25 C 0.732316180 0.503061050 1.553261090 C26 C 0.641554570 0.458917490 1.535043750 N1 N 0.617383940 0.444820650 1.413289010 N2 N 0.777887100 0.522869700 1.445504120 N3 N 0.536407410 0.686698190 0.707236380 N4 N 0.696915740 0.764744170 0.739431410 N5 N 0.828089800 0.237258400 0.729859200 N6 N 0.988589370 0.315309580 0.762072030 O1 O 0.477478590 0.789141590 0.597139540 O2 O 0.643855360 0.870054490 0.630543650 O3 O 0.900636690 0.137120350 0.629897380 O4 O 1.067024880 0.218018810 0.663333450 O5 O 0.761368530 0.519094380 1.654867360 O6 O 0.594994650 0.438166020 1.621472820 H1 H 0.599769500 0.426682600 0.937946210 H2 H 0.571430450 0.417882040 1.176585260 H3 H 0.865509760 0.560881510 1.235610660 H4 H 0.680554130 0.310373370 0.822685360 H5 H 0.881966550 0.563907020 0.994584370 H6 H 0.529505450 0.543123360 0.810973010 H7 H 0.974631210 0.453380720 0.881713950 H8 H 0.823586130 0.686122060 0.869969640 H9 H 0.768785280 0.207473700 0.717146740 H10 H 1.048950280 0.343713090 0.773392980 H11 H 0.756355450 0.794568940 0.750671540 H12 H 0.476183310 0.658329550 0.694457300 H13 H 0.557421590 0.415677930 1.402744780 H14 H 0.837584500 0.551926770 1.458979020 #END data_TH5_01455 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 32.6058 _cell_length_b 13.5996 _cell_length_c 18.9932 _cell_angle_alpha 90.0 _cell_angle_beta 41.1052 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.209703340 0.598977330 0.762233780 C2 C 0.164074260 0.675305500 1.035128950 C3 C 0.174795330 0.719928230 0.708766610 C4 C 0.178034300 0.814943160 0.676274670 C5 C 0.225665490 0.692031490 0.850272920 C6 C 0.214496630 0.887014380 0.662135810 C7 C 0.127613350 0.603232390 1.049267730 C8 C 0.247756480 0.864146900 0.680477270 C9 C 0.278635030 0.570888130 0.677560080 C10 C 0.140401630 0.575559560 0.963141470 C11 C 0.277184510 0.732360440 0.736068060 C12 C 0.244296090 0.770188670 0.712533770 C13 C 0.369985230 0.470696440 0.543164660 C14 C 0.207768860 0.697986640 0.726696060 C15 C 0.305689640 0.485178420 0.618000970 C16 C 0.189137810 0.619829840 0.864437630 C17 C 0.213364060 0.719782900 0.934848100 C18 C 0.378651250 0.629388590 0.589716010 C19 C 0.315163290 0.643087810 0.663397970 C20 C 0.406447110 0.542763760 0.529030560 C21 C 0.502315050 0.442867990 0.389830510 C22 C 0.462372230 0.363919780 0.405316590 C23 C 0.062428250 0.582602530 1.240470430 C24 C 0.102366660 0.661563420 1.224984350 C25 C 0.185538280 1.010951750 0.609532120 C26 C 0.145591230 0.932002480 0.625029060 N1 N 0.145724640 0.840938490 0.657138920 N2 N 0.216356050 0.980550970 0.629751760 N3 N 0.399587300 0.385670010 0.481082500 N4 N 0.470218990 0.525273820 0.453705730 N5 N 0.079055670 0.560943730 1.150398260 N6 N 0.149688640 0.700552520 1.123007360 O1 O 0.484601060 0.288362290 0.354570290 O2 O 0.557822000 0.433090650 0.326169500 O3 O 0.019599180 0.542603750 1.325589200 O4 O 0.092806650 0.687357840 1.297204160 O5 O 0.189488990 1.093602300 0.581663900 O6 O 0.116255450 0.948880190 0.610082530 H1 H 0.181351020 0.542935580 0.773229780 H2 H 0.146434240 0.664674670 0.719476220 H3 H 0.275843980 0.920476790 0.669302170 H4 H 0.111891770 0.519692500 0.974939070 H5 H 0.305534380 0.788400900 0.725080110 H6 H 0.277884500 0.428928780 0.628323690 H7 H 0.241307000 0.775495690 0.924753830 H8 H 0.407296870 0.684714590 0.578157390 H9 H 0.052320390 0.508783660 1.161830180 H10 H 0.175610190 0.752491230 1.114020080 H11 H 0.497155270 0.576653550 0.442604370 H12 H 0.373861360 0.332960060 0.490404360 H13 H 0.119189180 0.789672610 0.667030690 H14 H 0.242487300 1.033372470 0.619210850 #END data_TH5_01456 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.84 _cell_length_b 23.2164 _cell_length_c 20.9176 _cell_angle_alpha 90.0 _cell_angle_beta 76.9305 _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 0.018750620 0.791087220 0.561277550 C2 C -0.247886540 0.827347890 0.561579290 C3 C 0.122143180 0.766493390 0.449122540 C4 C 0.159943020 0.784125900 0.384969430 C5 C -0.097191210 0.853383590 0.541483000 C6 C 0.140504340 0.838473070 0.362860550 C7 C -0.228449350 0.773001860 0.583690260 C8 C 0.083243610 0.875243680 0.404880900 C9 C 0.043522750 0.840474060 0.601777690 C10 C -0.142725330 0.758901930 0.584632870 C11 C -0.017226080 0.891668370 0.520360640 C12 C 0.046222050 0.857498470 0.468121080 C13 C 0.099902290 0.885484020 0.686987040 C14 C 0.065697230 0.803053540 0.490270320 C15 C 0.081195580 0.835611480 0.655075800 C16 C -0.077718360 0.798938860 0.563632410 C17 C -0.181621410 0.867653750 0.540388170 C18 C 0.042290120 0.944361430 0.610840830 C19 C 0.024046150 0.894919670 0.579630640 C20 C 0.080458420 0.939830970 0.664881560 C21 C 0.137671570 0.988769300 0.751672740 C22 C 0.158968630 0.929234430 0.775889800 C23 C -0.382877050 0.743625700 0.605453870 C24 C -0.404168990 0.803158550 0.581226130 C25 C 0.236720890 0.821499280 0.253277540 C26 C 0.258009770 0.761962190 0.277495410 N1 N 0.217237570 0.748955860 0.341500050 N2 N 0.179581390 0.854233100 0.298671460 N3 N 0.137847100 0.883005270 0.740919670 N4 N 0.100178230 0.988283430 0.698099420 N5 N -0.296397150 0.734250830 0.604314710 N6 N -0.334050770 0.839528010 0.561488350 O1 O 0.191844330 0.923571710 0.822252980 O2 O 0.152818570 1.032705610 0.777853080 O3 O -0.438157300 0.707770440 0.624104620 O4 O -0.477186210 0.816899230 0.579684390 O5 O 0.267945740 0.838214270 0.198370550 O6 O 0.306964250 0.729072210 0.242763050 H1 H 0.033863430 0.748828370 0.578469930 H2 H 0.137626780 0.724336350 0.465753230 H3 H 0.068629000 0.917226200 0.387280750 H4 H -0.128372720 0.716711510 0.601839620 H5 H -0.032345720 0.933926210 0.503169650 H6 H 0.096506880 0.793747920 0.672580270 H7 H -0.197363230 0.909604930 0.523367100 H8 H 0.027496730 0.986638870 0.594121610 H9 H -0.283358610 0.694834590 0.620417500 H10 H -0.349083030 0.878600790 0.545651970 H11 H 0.086514920 1.027827420 0.682699350 H12 H 0.152255920 0.844057310 0.757450700 H13 H 0.231889390 0.709580810 0.356764460 H14 H 0.166167250 0.893352100 0.282006570 #END data_TH5_01457 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 14.6869 _cell_length_b 38.4577 _cell_length_c 12.239 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.100637030 0.584816020 0.539405810 C2 C -0.068567700 0.548480110 0.802980130 C3 C 0.025045540 0.592023100 0.348401480 C4 C -0.042266240 0.608183420 0.285119440 C5 C -0.015697330 0.592913220 0.680064410 C6 C -0.102102090 0.632089300 0.333287990 C7 C -0.008730420 0.524574530 0.754815360 C8 C -0.094690520 0.639859010 0.444789270 C9 C 0.149591060 0.616084600 0.589350950 C10 C 0.047905220 0.535002240 0.668704450 C11 C -0.010102420 0.629058760 0.628553390 C12 C -0.028063110 0.623789670 0.506647280 C13 C 0.276557830 0.652185180 0.639811560 C14 C 0.031882070 0.599841110 0.458391160 C15 C 0.242457160 0.622027830 0.590278120 C16 C 0.044246600 0.568964300 0.631810620 C17 C -0.071833320 0.582839610 0.765088360 C18 C 0.122726410 0.669862420 0.686675470 C19 C 0.089647640 0.640033230 0.637610420 C20 C 0.216723390 0.676089920 0.687986830 C21 C 0.344794670 0.714421790 0.742243100 C22 C 0.410340970 0.688234550 0.689472590 C23 C -0.060413360 0.477656660 0.879277120 C24 C -0.125969740 0.503843790 0.932033850 C25 C -0.181350500 0.641799250 0.156944490 C26 C -0.115807160 0.615609160 0.104179730 N1 N -0.052117390 0.601233100 0.173941640 N2 N -0.168028740 0.647541540 0.267250350 N3 N 0.369535780 0.659429930 0.643014070 N4 N 0.253627470 0.705736320 0.736340560 N5 N -0.007752090 0.490666750 0.795112280 N6 N -0.123659030 0.536975720 0.888420290 O1 O 0.491707510 0.692682480 0.688949370 O2 O 0.371552670 0.740689380 0.785666020 O3 O -0.055616710 0.447847400 0.909650700 O4 O -0.175797830 0.495850730 1.006351210 O5 O -0.240213910 0.656240030 0.105167420 O6 O -0.120069930 0.608227310 0.008444770 H1 H 0.147163920 0.566227040 0.501953980 H2 H 0.071025650 0.573556580 0.310315490 H3 H -0.141352390 0.658402490 0.481278670 H4 H 0.093979940 0.516291690 0.631983490 H5 H -0.056631170 0.647645820 0.666011280 H6 H 0.289360400 0.603689010 0.553217250 H7 H -0.118395180 0.601140950 0.802943400 H8 H 0.076992610 0.688533110 0.724201990 H9 H 0.035111390 0.473110220 0.761147630 H10 H -0.167221670 0.553944920 0.924012360 H11 H 0.211260740 0.723238770 0.771459130 H12 H 0.413586560 0.642405330 0.608566490 H13 H -0.009408130 0.584021110 0.138012440 H14 H -0.211731820 0.664858980 0.300885040 #END data_TH5_01458 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 44.1922 _cell_length_b 11.1266 _cell_length_c 13.9533 _cell_angle_alpha 90.0 _cell_angle_beta 107.1531 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.369352440 1.251237210 0.746487170 C2 C 0.278044760 1.423384070 0.662667720 C3 C 0.370506100 1.017422600 0.752013010 C4 C 0.361836500 0.909073580 0.699964320 C5 C 0.320172600 1.315962050 0.623740620 C6 C 0.344652850 0.910383050 0.597961270 C7 C 0.295228490 1.422078990 0.764669570 C8 C 0.336120030 1.020042530 0.547901190 C9 C 0.386802930 1.315477710 0.681616900 C10 C 0.325079420 1.367256320 0.796144550 C11 C 0.337550080 1.253661870 0.557708520 C12 C 0.344771800 1.126561020 0.599842100 C13 C 0.429056220 1.424298250 0.644671890 C14 C 0.361987060 1.125249150 0.702029030 C15 C 0.416343480 1.368769360 0.714308200 C16 C 0.337387120 1.314651880 0.725927080 C17 C 0.290693430 1.369870370 0.592029250 C18 C 0.381957540 1.371402320 0.510199140 C19 C 0.369587840 1.316793850 0.579429600 C20 C 0.411871920 1.425615620 0.542670080 C21 C 0.454622310 1.537832990 0.499813200 C22 C 0.473446490 1.536393650 0.611552300 C23 C 0.252611020 1.532770540 0.809566530 C24 C 0.233785350 1.534190570 0.697826980 C25 C 0.343685200 0.687614950 0.591066810 C26 C 0.362507050 0.686180670 0.702809310 N1 N 0.369816140 0.797936140 0.746753900 N2 N 0.336528620 0.800471990 0.549160770 N3 N 0.458718860 1.479316130 0.673625790 N4 N 0.425429660 1.481871960 0.476033350 N5 N 0.281733310 1.476389300 0.832319380 N6 N 0.248447350 1.478926860 0.634727460 O1 O 0.499278440 1.582109860 0.642411600 O2 O 0.464774040 1.584729350 0.437579860 O3 O 0.242518870 1.577923760 0.872639810 O4 O 0.208007430 1.580513510 0.667808310 O5 O 0.335775920 0.596202540 0.543688800 O6 O 0.370276150 0.593573270 0.748530700 H1 H 0.382713610 1.250221920 0.825802190 H2 H 0.383808320 1.015413950 0.830964250 H3 H 0.322816890 1.020060090 0.468931490 H4 H 0.338186930 1.366737320 0.875284850 H5 H 0.324187150 1.254682770 0.478395150 H6 H 0.429840620 1.368250580 0.793099230 H7 H 0.277197660 1.371380560 0.513246690 H8 H 0.368849290 1.372924540 0.431069060 H9 H 0.293864100 1.476162460 0.906235070 H10 H 0.235759310 1.480576100 0.561325300 H11 H 0.413301180 1.483539570 0.402129390 H12 H 0.471407330 1.479093950 0.747041470 H13 H 0.382219900 0.795557550 0.820404120 H14 H 0.324117900 0.799983010 0.475489030 #END data_TH5_01459 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 24.7951 _cell_length_b 24.7951 _cell_length_c 16.4792 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.121428480 0.466657860 0.210738530 C2 C -0.038880300 0.583876560 0.063364680 C3 C -0.062532830 0.398876180 0.292539650 C4 C -0.022733370 0.391108970 0.351764460 C5 C -0.070233470 0.550003930 0.191752870 C6 C 0.000278060 0.435632360 0.391129340 C7 C -0.061892980 0.539354790 0.023999140 C8 C -0.016484670 0.487969390 0.371308830 C9 C -0.162857680 0.500599220 0.256680720 C10 C -0.089230330 0.499968860 0.069014860 C11 C -0.078840740 0.549058450 0.283590810 C12 C -0.055786450 0.495271920 0.312781250 C13 C -0.250300490 0.526344840 0.306641970 C14 C -0.078840250 0.450667970 0.273346390 C15 C -0.217715070 0.491097920 0.261766190 C16 C -0.093286670 0.505400970 0.152316590 C17 C -0.043180810 0.589061650 0.147788560 C18 C -0.171670470 0.580193720 0.340529160 C19 C -0.139805220 0.545204400 0.296114540 C20 C -0.227290160 0.570870260 0.346002190 C21 C -0.316344970 0.599488140 0.399350280 C22 C -0.341552070 0.550713540 0.356230410 C23 C -0.030662030 0.572192660 -0.110186090 C24 C -0.005447850 0.620962650 -0.067061300 C25 C 0.059200420 0.376324640 0.473785790 C26 C 0.033995280 0.327551220 0.430658310 N1 N -0.004836620 0.339775990 0.373387250 N2 N 0.039740480 0.426023570 0.449641520 N3 N -0.305799440 0.518623530 0.313724050 N4 N -0.261225150 0.604877160 0.389968140 N5 N -0.056634920 0.535832000 -0.060069340 N6 N -0.012060420 0.622078950 0.016185940 O1 O -0.389278770 0.541337220 0.359518780 O2 O -0.343069840 0.630740710 0.438573830 O3 O -0.027821910 0.566316960 -0.182782270 O4 O 0.018404550 0.655715060 -0.103727570 O5 O 0.093587370 0.371276470 0.525089060 O6 O 0.047386850 0.281868350 0.446024530 H1 H -0.139321780 0.432038600 0.180127690 H2 H -0.080089180 0.364135980 0.262429720 H3 H 0.001587840 0.522160610 0.402141380 H4 H -0.106898580 0.465659260 0.037950420 H5 H -0.060946420 0.583679470 0.314195830 H6 H -0.235930260 0.456748680 0.231526840 H7 H -0.025223860 0.623684110 0.177669950 H8 H -0.154260580 0.614780090 0.371227050 H9 H -0.073047760 0.503906870 -0.089346310 H10 H 0.004766780 0.654453050 0.043765000 H11 H -0.245188060 0.637199420 0.418725780 H12 H -0.322996220 0.486642890 0.285626510 H13 H -0.021076230 0.307229640 0.345471380 H14 H 0.056731310 0.457779860 0.478586190 #END data_TH5_01460 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.217 _cell_length_b 18.3621 _cell_length_c 16.528 _cell_angle_alpha 90.0 _cell_angle_beta 65.6694 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.203607710 0.629692320 0.790414260 C2 C 0.178917230 0.778964920 0.605508940 C3 C 0.111601300 0.626993380 0.951324360 C4 C 0.044868090 0.615358810 1.006713860 C5 C 0.154458170 0.667356910 0.689120060 C6 C 0.000393020 0.595963330 0.970010640 C7 C 0.223393770 0.798359640 0.642208890 C8 C 0.022604190 0.588184360 0.877879650 C9 C 0.222071190 0.558388430 0.738152430 C10 C 0.233342050 0.751800890 0.702757090 C11 C 0.121297220 0.593797470 0.722486070 C12 C 0.088549360 0.599772040 0.823696170 C13 C 0.285831450 0.450631580 0.675435480 C14 C 0.133105090 0.619201140 0.860465900 C15 C 0.275920190 0.514665110 0.725415290 C16 C 0.199013880 0.686787340 0.725888140 C17 C 0.144341510 0.712989670 0.629315490 C18 C 0.186929330 0.475857450 0.651962530 C19 C 0.177517200 0.538958850 0.701379780 C20 C 0.241359460 0.431238280 0.638726900 C21 C 0.304995450 0.319254660 0.572371420 C22 C 0.353713910 0.340500550 0.612581430 C23 C 0.250698440 0.914303850 0.557726240 C24 C 0.201970910 0.893060560 0.517528510 C25 C -0.092645060 0.591116570 1.119040240 C26 C -0.043925190 0.612369290 1.159246550 N1 N 0.020614280 0.622499300 1.098699610 N2 N -0.065540450 0.584928900 1.027600970 N3 N 0.339288640 0.404635560 0.660588410 N4 N 0.253140970 0.367069370 0.589475520 N5 N 0.256718260 0.864500790 0.616640600 N6 N 0.170565760 0.826927800 0.545541890 O1 O 0.401162480 0.303493750 0.602651440 O2 O 0.311849740 0.264541450 0.528955730 O3 O 0.281400510 0.970641310 0.538855450 O4 O 0.192070580 0.931703560 0.465176510 O5 O -0.150484020 0.580664510 1.164549300 O6 O -0.061175110 0.619630990 1.238252290 H1 H 0.238191290 0.644774680 0.818951580 H2 H 0.145624170 0.641987640 0.980410020 H3 H -0.012230880 0.573154040 0.850141390 H4 H 0.267882720 0.767329910 0.730783980 H5 H 0.086715120 0.578719840 0.693944490 H6 H 0.310640160 0.529181670 0.753543190 H7 H 0.110026400 0.698488760 0.600516940 H8 H 0.152797280 0.460349630 0.623256390 H9 H 0.289000210 0.879243230 0.642586440 H10 H 0.138607490 0.813660950 0.518488720 H11 H 0.221447410 0.352348700 0.562555080 H12 H 0.371828950 0.417928920 0.686675830 H13 H 0.052144540 0.636490880 1.126172710 H14 H -0.098243010 0.570899990 1.002066930 #END data_TH5_01461 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 21.4752 _cell_length_b 21.4752 _cell_length_c 23.1168 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.041469920 0.502148310 0.239905700 C2 C 0.084145740 0.307277520 0.221469050 C3 C 0.134337560 0.580022850 0.239766720 C4 C 0.185571260 0.604633880 0.209998130 C5 C 0.070534670 0.410534780 0.183179190 C6 C 0.200348680 0.582784370 0.154529060 C7 C 0.069366350 0.329125800 0.276937430 C8 C 0.163909120 0.536299780 0.128771380 C9 C -0.011126330 0.512046610 0.196309490 C10 C 0.055100480 0.392137920 0.285420410 C11 C 0.068818660 0.461710200 0.137248310 C12 C 0.113426980 0.512264490 0.158457180 C13 C -0.111686680 0.544767620 0.162007110 C14 C 0.098622120 0.534154410 0.214026060 C15 C -0.068369050 0.539195560 0.207041230 C16 C 0.055730030 0.432423010 0.238748030 C17 C 0.084674050 0.348417110 0.174422870 C18 C -0.038802730 0.495468320 0.096047660 C19 C 0.003676590 0.490155580 0.140740420 C20 C -0.096911500 0.522914430 0.106539090 C21 C -0.199870920 0.555625800 0.068583920 C22 C -0.216057350 0.579563010 0.129347260 C23 C 0.082691180 0.223709470 0.318999960 C24 C 0.098887260 0.199776280 0.258236590 C25 C 0.290676800 0.654397250 0.147788380 C26 C 0.274491550 0.678328970 0.208554560 N1 N 0.223098430 0.650910820 0.233958060 N2 N 0.251725260 0.608584870 0.126507440 N3 N -0.170029540 0.571746700 0.170486050 N4 N -0.141408540 0.529411530 0.063036650 N5 N 0.069407510 0.286560460 0.322478990 N6 N 0.098031710 0.244236310 0.215028610 O1 O -0.265606400 0.603469600 0.140079510 O2 O -0.235930470 0.559600130 0.028691580 O3 O 0.081730180 0.189719340 0.360585430 O4 O 0.111427140 0.145848530 0.249199530 O5 O 0.334436060 0.674416040 0.120791620 O6 O 0.304770080 0.718281630 0.232186840 H1 H 0.029978730 0.519136340 0.283037240 H2 H 0.123297220 0.597262580 0.282686570 H3 H 0.175749760 0.519709900 0.085814620 H4 H 0.043724460 0.408575530 0.328535740 H5 H 0.080309990 0.444717470 0.094118400 H6 H -0.080269690 0.556263060 0.249821940 H7 H 0.096175020 0.331027480 0.131659820 H8 H -0.027828330 0.478701330 0.052951860 H9 H 0.058822140 0.301653980 0.362787310 H10 H 0.108796450 0.227776510 0.175225970 H11 H -0.131404480 0.513850410 0.022753540 H12 H -0.181367550 0.587740340 0.210315410 H13 H 0.213009110 0.667149590 0.273991200 H14 H 0.262974730 0.593272910 0.086425940 #END data_TH5_01462 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 33.2557 _cell_length_b 24.0916 _cell_length_c 16.7621 _cell_angle_alpha 90.0 _cell_angle_beta 144.3506 _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 0.441735650 1.286466870 0.006227000 C2 C 0.527008140 1.447521150 0.195312400 C3 C 0.354321570 1.245304710 -0.032750570 C4 C 0.291204410 1.251003060 -0.094574440 C5 C 0.435655340 1.387759520 0.002675360 C6 C 0.249467910 1.297479770 -0.176101210 C7 C 0.568745610 1.401045360 0.276838190 C8 C 0.270805870 1.338307430 -0.195885850 C9 C 0.419603810 1.291586400 -0.116673470 C10 C 0.543592280 1.347627040 0.220549650 C11 C 0.364493940 1.372482630 -0.144654750 C12 C 0.333177100 1.332357050 -0.134484080 C13 C 0.412034280 1.266679670 -0.267569660 C14 C 0.374988380 1.285795770 -0.052812190 C15 C 0.436720570 1.255996980 -0.150715120 C16 C 0.477467530 1.341199530 0.084349080 C17 C 0.460072400 1.440629540 0.057408510 C18 C 0.353211230 1.349000980 -0.313844880 C19 C 0.377793860 1.338148270 -0.198345520 C20 C 0.370301930 1.313158190 -0.349091450 C21 C 0.360539740 1.289656980 -0.508453670 C22 C 0.406257800 1.238742870 -0.419147260 C23 C 0.664869730 1.460472350 0.479213520 C24 C 0.619145080 1.511385230 0.389907330 C25 C 0.161161640 1.263799550 -0.222930540 C26 C 0.206885070 1.212888280 -0.133612040 N1 N 0.267947730 1.211418800 -0.077675240 N2 N 0.187098830 1.301450770 -0.235601660 N3 N 0.427738130 1.232145610 -0.306480780 N4 N 0.346898440 1.322182780 -0.464397750 N5 N 0.634989090 1.409844410 0.413491040 N6 N 0.554140410 1.499874450 0.255561960 O1 O 0.422095620 1.206915660 -0.446140960 O2 O 0.338279570 1.300241180 -0.609862050 O3 O 0.722788220 1.464718450 0.598367190 O4 O 0.638965830 1.558047680 0.434661470 O5 O 0.106483490 1.270192440 -0.277835910 O6 O 0.190304110 1.176867900 -0.114091380 H1 H 0.474190310 1.250328730 0.069621940 H2 H 0.386243520 1.209165610 0.030164270 H3 H 0.238112190 1.374125350 -0.259185970 H4 H 0.576321670 1.311924940 0.284548280 H5 H 0.332043560 1.408623470 -0.208041340 H6 H 0.468991360 1.219902630 -0.088302550 H7 H 0.428184840 1.476882890 -0.004815780 H8 H 0.320871990 1.384866140 -0.377644690 H9 H 0.665734570 1.376678390 0.473636290 H10 H 0.524603130 1.533831580 0.197963370 H11 H 0.316709370 1.355579590 -0.524271050 H12 H 0.457828840 1.198418910 -0.248604950 H13 H 0.297536730 1.177629850 -0.019061570 H14 H 0.156405040 1.334782870 -0.294747320 #END data_TH5_01463 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.6228 _cell_length_b 12.0446 _cell_length_c 24.6721 _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 0.279147330 0.652668580 0.441062280 C2 C 0.373015860 0.935636650 0.517171120 C3 C 0.195676830 0.690393050 0.361172790 C4 C 0.185866400 0.735322590 0.309369240 C5 C 0.362737460 0.803062930 0.444715160 C6 C 0.240243260 0.786330650 0.282207390 C7 C 0.318641180 0.884627410 0.544334010 C8 C 0.304486670 0.792465520 0.306821320 C9 C 0.339172480 0.574181770 0.431502740 C10 C 0.286215420 0.792225610 0.521407190 C11 C 0.379783820 0.747070900 0.390794000 C12 C 0.313723300 0.747912210 0.357959230 C13 C 0.402341500 0.403164430 0.434853820 C14 C 0.259248470 0.696809950 0.385169710 C15 C 0.343296930 0.463890820 0.446745520 C16 C 0.308263390 0.751962940 0.471926430 C17 C 0.395025160 0.894298470 0.467052380 C18 C 0.452109760 0.565960720 0.392399480 C19 C 0.393649000 0.625282670 0.404293540 C20 C 0.456720320 0.454173540 0.407695490 C21 C 0.524374340 0.280279200 0.409872970 C22 C 0.464805650 0.224402040 0.439625490 C23 C 0.326701020 1.018880040 0.620297640 C24 C 0.386263100 1.074765800 0.590539000 C25 C 0.167142160 0.828445560 0.202809490 C26 C 0.107573040 0.772576000 0.232566160 N1 N 0.122842370 0.731099360 0.283357240 N2 N 0.228177060 0.829910700 0.230741240 N3 N 0.409131810 0.291804390 0.449305260 N4 N 0.514472800 0.390618180 0.396697300 N5 N 0.298442990 0.928531730 0.594093640 N6 N 0.403777810 1.027337400 0.541477890 O1 O 0.466857620 0.128317350 0.453455400 O2 O 0.576048290 0.230741110 0.398907360 O3 O 0.306294840 1.052031490 0.663528140 O4 O 0.415474230 1.154485270 0.608973390 O5 O 0.160695840 0.868131640 0.158171010 O6 O 0.051495680 0.765725130 0.212721360 H1 H 0.236866200 0.613006940 0.462183870 H2 H 0.153245980 0.651081310 0.381849430 H3 H 0.346241380 0.832130410 0.285446480 H4 H 0.244169310 0.753352070 0.542767180 H5 H 0.422065760 0.786737950 0.369675850 H6 H 0.301492300 0.423616630 0.467784630 H7 H 0.437166970 0.934393590 0.446360220 H8 H 0.494495880 0.604660630 0.371392210 H9 H 0.259247410 0.892570490 0.614189390 H10 H 0.443110610 1.065051930 0.522340580 H11 H 0.554158750 0.426318020 0.377105370 H12 H 0.370283420 0.253837610 0.468943200 H13 H 0.083085820 0.694534900 0.302472790 H14 H 0.266956360 0.867003990 0.210624790 #END data_TH5_01464 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 18.9495 _cell_length_b 18.9495 _cell_length_c 18.9495 _cell_angle_alpha 113.5523 _cell_angle_beta 113.5523 _cell_angle_gamma 113.5523 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.154882340 0.767418050 0.684516720 C2 C 0.278460770 1.061497910 0.933615730 C3 C -0.010928500 0.602713240 0.611710150 C4 C -0.114807190 0.545015900 0.564653520 C5 C 0.155887770 0.908108660 0.754452960 C6 C -0.164380200 0.580700780 0.540164530 C7 C 0.328036170 1.025815950 0.958105000 C8 C -0.110125600 0.674121610 0.562709430 C9 C 0.153927020 0.780498280 0.609682320 C10 C 0.291066280 0.930593880 0.880034650 C11 C 0.063137860 0.833462070 0.639195850 C12 C -0.007619080 0.730583650 0.609163160 C13 C 0.188217430 0.777022190 0.499592660 C14 C 0.042042910 0.694833200 0.633694490 C15 C 0.195714180 0.760928370 0.567348590 C16 C 0.205551080 0.872360800 0.778986540 C17 C 0.191862870 1.001998040 0.831029320 C18 C 0.096528000 0.832345420 0.518353500 C19 C 0.104267810 0.816251410 0.585151620 C20 C 0.138651210 0.812713780 0.475108910 C21 C 0.171666020 0.810789670 0.360477430 C22 C 0.225966960 0.771694600 0.387301250 C23 C 0.456716820 1.182268040 1.143926690 C24 C 0.402402490 1.221352510 1.117100620 C25 C -0.328369300 0.427957660 0.467880860 C26 C -0.274061480 0.388870430 0.494715200 N1 N -0.171744930 0.451687760 0.540851650 N2 N -0.267774490 0.520814550 0.493414670 N3 N 0.228997040 0.758504170 0.454791500 N4 N 0.132983190 0.827648010 0.407365980 N5 N 0.413910390 1.087536580 1.061169700 N6 N 0.317881950 1.156661600 1.013729780 O1 O 0.263199490 0.753915850 0.351626780 O2 O 0.163643950 0.825563730 0.302441890 O3 O 0.531506600 1.231297030 1.231345150 O4 O 0.431933540 1.302937550 1.182170720 O5 O -0.417720440 0.380481680 0.427364900 O6 O -0.318163800 0.308834630 0.476565560 H1 H 0.193431380 0.739673180 0.703560810 H2 H 0.026723560 0.574398030 0.630346510 H3 H -0.149222250 0.701056030 0.543436270 H4 H 0.330005640 0.903677230 0.899817950 H5 H 0.024594790 0.861214150 0.620159650 H6 H 0.234242010 0.733282990 0.585795030 H7 H 0.154053430 1.030329250 0.812896920 H8 H 0.058317700 0.859960050 0.498895080 H9 H 0.450524160 1.062786630 1.080038990 H10 H 0.282889790 1.183441570 0.997229880 H11 H 0.097412910 0.853394060 0.388951780 H12 H 0.265024880 0.732714260 0.471748670 H13 H -0.136981770 0.424933100 0.558092730 H14 H -0.304612210 0.545591110 0.475275760 #END data_TH5_01465 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.8537 _cell_length_b 21.0675 _cell_length_c 16.5529 _cell_angle_alpha 90.0 _cell_angle_beta 116.5421 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.796139570 0.384800330 0.719637550 C2 C 0.781159020 0.430385600 0.461866740 C3 C 0.877451470 0.271291810 0.783189790 C4 C 0.982207410 0.225582180 0.811541590 C5 C 0.902929550 0.413779130 0.622318340 C6 C 1.107010380 0.239089490 0.809161880 C7 C 0.656356080 0.416880720 0.464246010 C8 C 1.127186180 0.298319680 0.778425360 C9 C 0.871215530 0.441725560 0.778233580 C10 C 0.655230920 0.401739450 0.546342680 C11 C 1.027113700 0.409798920 0.715232230 C12 C 1.023251410 0.343158830 0.750564260 C13 C 0.909071140 0.529200260 0.880043530 C14 C 0.898223900 0.329627540 0.752950000 C15 C 0.827575560 0.478336620 0.829898270 C16 C 0.777901560 0.400248310 0.624701820 C17 C 0.904972620 0.428765320 0.541581640 C18 C 1.077301770 0.505370220 0.825129540 C19 C 0.996242020 0.455259100 0.775847310 C20 C 1.033869000 0.542710690 0.877659350 C21 C 1.078737650 0.633503950 0.982497850 C22 C 0.942024510 0.618705250 0.985107020 C23 C 0.524992260 0.433380240 0.298969220 C24 C 0.661712240 0.448168790 0.296361380 C25 C 1.199403790 0.132466900 0.869419760 C26 C 1.062682590 0.117668420 0.872019770 N1 N 0.966603260 0.166049460 0.842604220 N2 N 1.208362670 0.192214160 0.837993100 N3 N 0.869890720 0.567585910 0.933213590 N4 N 1.111640510 0.593759060 0.928592220 N5 N 0.535677600 0.419049050 0.383325060 N6 N 0.777435790 0.445215280 0.378717180 O1 O 0.901141350 0.649766920 1.029528020 O2 O 1.151762600 0.676887290 1.024757460 O3 O 0.416255940 0.434306650 0.231765610 O4 O 0.666883210 0.461408190 0.226983810 O5 O 1.292033770 0.094332850 0.893240700 O6 O 1.041399670 0.067202820 0.897998130 H1 H 0.699094530 0.374298540 0.721486050 H2 H 0.781228530 0.260357530 0.785304370 H3 H 1.224182240 0.308295810 0.776851480 H4 H 0.558059320 0.391359570 0.547444750 H5 H 1.124153190 0.420301950 0.713376680 H6 H 0.731141940 0.468280710 0.832212570 H7 H 1.001022870 0.439299050 0.539000890 H8 H 1.174081780 0.516231910 0.823751380 H9 H 0.444747190 0.409409500 0.383982200 H10 H 0.866756760 0.455075520 0.375937830 H11 H 1.202014790 0.604093330 0.927548980 H12 H 0.780015090 0.558412180 0.935604640 H13 H 0.877027260 0.155602160 0.844698060 H14 H 1.299041440 0.201276860 0.836660420 #END data_TH5_01466 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.8502 _cell_length_b 15.5906 _cell_length_c 14.0382 _cell_angle_alpha 90.0 _cell_angle_beta 137.0709 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.847696380 0.457672760 0.549824160 C2 C 0.596062820 0.412311240 0.470361480 C3 C 0.813630950 0.488748390 0.335368640 C4 C 0.768088010 0.541442850 0.220284860 C5 C 0.704969860 0.505129300 0.495177130 C6 C 0.712743100 0.612785490 0.192186040 C7 C 0.651408650 0.340969100 0.498464830 C8 C 0.702880780 0.631506640 0.279138820 C9 C 0.908685770 0.522518080 0.669719230 C10 C 0.734049820 0.352028350 0.525053510 C11 C 0.745267940 0.589707180 0.497821440 C12 C 0.748070430 0.579159950 0.392496250 C13 C 1.052953750 0.581619240 0.894904670 C14 C 0.803517040 0.507689360 0.420647480 C15 C 1.007884010 0.516143460 0.795406670 C16 C 0.760414470 0.433658130 0.523327950 C17 C 0.623298880 0.494790630 0.468819140 C18 C 0.897136500 0.658897510 0.739188810 C19 C 0.853240330 0.593988510 0.641572490 C20 C 0.997608160 0.652958930 0.866811070 C21 C 1.143726540 0.717221750 1.097602010 C22 C 1.204354390 0.639070670 1.128379350 C23 C 0.541752120 0.241956360 0.474231300 C24 C 0.481116640 0.320109190 0.443432000 C25 C 0.673608690 0.650901740 -0.015683050 C26 C 0.734230420 0.572744570 0.015091890 N1 N 0.775923700 0.525232590 0.131016530 N2 N 0.668711610 0.663432050 0.076583160 N3 N 1.152671780 0.578374660 1.023210510 N4 N 1.045457860 0.716568820 0.968790850 N5 N 0.621634520 0.260118210 0.498931500 N6 N 0.514427460 0.398317920 0.444503840 O1 O 1.291034400 0.631644590 1.237054810 O2 O 1.179901040 0.774910830 1.180625930 O3 O 0.520648570 0.169924350 0.476518170 O4 O 0.409489090 0.313187610 0.420042080 O5 O 0.633263810 0.697778270 -0.113804170 O6 O 0.744383370 0.554500380 -0.057397780 H1 H 0.890730400 0.402197660 0.571674670 H2 H 0.856313540 0.433678330 0.356200630 H3 H 0.659873280 0.686887570 0.256462560 H4 H 0.776389720 0.296373830 0.546689440 H5 H 0.702229500 0.645178190 0.475970910 H6 H 1.051392010 0.461190410 0.818191020 H7 H 0.579955360 0.549590420 0.446955700 H8 H 0.854956700 0.714393390 0.718478610 H9 H 0.660883480 0.207986110 0.519067910 H10 H 0.473738070 0.449223240 0.424040760 H11 H 1.006448860 0.768479050 0.949993780 H12 H 1.193593340 0.527246030 1.044994690 H13 H 0.815642890 0.473929680 0.149967240 H14 H 0.628507640 0.715172550 0.054959770 #END data_TH5_01467 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 41.9336 _cell_length_b 27.0756 _cell_length_c 11.9752 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.649087440 0.500439270 0.253186980 C2 C 0.716606590 0.400743630 0.403314790 C3 C 0.667630670 0.549788890 0.078337530 C4 C 0.679071130 0.548454200 -0.031560270 C5 C 0.678703590 0.422712520 0.260961800 C6 C 0.684274680 0.502986760 -0.084503870 C7 C 0.711402440 0.446209740 0.456260860 C8 C 0.678044180 0.458806640 -0.027604000 C9 C 0.618852190 0.469149750 0.244256050 C10 C 0.689683890 0.480066350 0.411005960 C11 C 0.658717960 0.416291620 0.155204620 C12 C 0.666758210 0.460460230 0.080846200 C13 C 0.563432740 0.448620230 0.267364430 C14 C 0.661544640 0.506009880 0.133884690 C15 C 0.588775300 0.481708850 0.282184930 C16 C 0.673490560 0.468261370 0.314001860 C17 C 0.700097390 0.389083970 0.305057540 C18 C 0.599187920 0.390725080 0.176255000 C19 C 0.624065200 0.423599180 0.191220430 C20 C 0.568636460 0.403151450 0.214428200 C21 C 0.511755020 0.379864870 0.235758240 C22 C 0.506054810 0.429673220 0.293751210 C23 C 0.750223470 0.425687880 0.605488030 C24 C 0.755926680 0.375882690 0.547481310 C25 C 0.702593290 0.544609500 -0.257507070 C26 C 0.696895390 0.594417290 -0.199506070 N1 N 0.685594530 0.591480070 -0.091310230 N2 N 0.695675140 0.503403710 -0.193868970 N3 N 0.532658070 0.459450780 0.304007740 N4 N 0.542738800 0.371370080 0.201466040 N5 N 0.728345320 0.456260600 0.553825880 N6 N 0.738424370 0.368184920 0.451267980 O1 O 0.480090430 0.441700570 0.327763550 O2 O 0.490538500 0.350400410 0.221438550 O3 O 0.763977010 0.437062510 0.690233280 O4 O 0.774434560 0.345765850 0.583891650 O5 O 0.712436910 0.541943660 -0.352049450 O6 O 0.701994990 0.633248140 -0.245721640 H1 H 0.645041460 0.535792860 0.294357170 H2 H 0.663682250 0.585181040 0.118558940 H3 H 0.682153660 0.423805810 -0.069349260 H4 H 0.685830780 0.515161590 0.452645730 H5 H 0.662765450 0.380936880 0.114041260 H6 H 0.584491890 0.516812390 0.323270060 H7 H 0.704299630 0.353785640 0.264729940 H8 H 0.602961210 0.355432600 0.135384630 H9 H 0.724836960 0.488946780 0.593004540 H10 H 0.742433820 0.335207320 0.413972510 H11 H 0.546128830 0.338400720 0.163387600 H12 H 0.528533480 0.492147960 0.342395770 H13 H 0.681957650 0.624595030 -0.054168450 H14 H 0.699550150 0.470852200 -0.233197370 #END data_TH5_01468 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.381 _cell_length_b 35.455 _cell_length_c 10.8593 _cell_angle_alpha 90.0 _cell_angle_beta 140.5961 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.305923010 1.184334110 0.733241450 C2 C 0.437388680 1.083940150 0.915486440 C3 C 0.172066940 1.190461150 0.366882700 C4 C 0.098126590 1.175543090 0.206333080 C5 C 0.335107650 1.117400540 0.817857350 C6 C 0.076626840 1.142359440 0.225614210 C7 C 0.458890510 1.117123600 0.896212750 C8 C 0.129045600 1.124058580 0.405463130 C9 C 0.310299790 1.187885870 0.881880210 C10 C 0.418088030 1.150620110 0.837323350 C11 C 0.266133990 1.122920310 0.768926820 C12 C 0.201905960 1.138974230 0.563168170 C13 C 0.333364140 1.217983230 1.121875170 C14 C 0.223444020 1.172218280 0.543853050 C15 C 0.332483660 1.219400890 0.991215060 C16 C 0.356647020 1.150643800 0.798544110 C17 C 0.375062090 1.084217130 0.875896040 C18 C 0.289470640 1.152998700 1.029814970 C19 C 0.288763970 1.154641830 0.901202360 C20 C 0.311869790 1.184799060 1.141167280 C21 C 0.334629010 1.214270590 1.389431170 C22 C 0.358177810 1.250622000 1.368302530 C23 C 0.565337430 1.084188110 0.995987190 C24 C 0.541778310 1.047835610 1.017083840 C25 C -0.053546130 1.144227380 -0.121405910 C26 C -0.029991770 1.180577170 -0.142531000 N1 N 0.044142920 1.192804790 0.024722100 N2 N 0.002495050 1.128523260 0.062070190 N3 N 0.355237590 1.248935520 1.235526790 N4 N 0.313602580 1.184652220 1.272903700 N5 N 0.521248760 1.115549400 0.937104460 N6 N 0.479601260 1.051269460 0.974456810 O1 O 0.377811740 1.278587180 1.461641230 O2 O 0.334631130 1.211953270 1.500346470 O3 O 0.618686750 1.085078820 1.028800390 O4 O 0.575493650 1.018439100 1.067449790 O5 O -0.116677300 1.130504600 -0.256288250 O6 O -0.073496290 1.197136650 -0.295018200 H1 H 0.322642630 1.210136460 0.718252950 H2 H 0.188132470 1.216164900 0.350404980 H3 H 0.111825690 1.098385980 0.418832480 H4 H 0.435202360 1.176153240 0.822846730 H5 H 0.249419320 1.097116520 0.783921140 H6 H 0.349228950 1.245227810 0.977385650 H7 H 0.358890750 1.058375420 0.891274640 H8 H 0.272939030 1.127448950 1.045855820 H9 H 0.537454830 1.139291180 0.923840870 H10 H 0.464748510 1.027084810 0.989014610 H11 H 0.298230210 1.160889120 1.288419260 H12 H 0.370917950 1.273097670 1.223196410 H13 H 0.058841940 1.216786800 0.008554190 H14 H -0.013861140 1.104581850 0.073752130 #END data_TH5_01469 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.3555 _cell_length_b 11.4008 _cell_length_c 24.1515 _cell_angle_alpha 90.0 _cell_angle_beta 114.7579 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.170924810 0.729214440 0.835077230 C2 C 0.135177920 1.044608760 0.912384260 C3 C 0.083240060 0.644040250 0.738468170 C4 C 0.042099700 0.661302400 0.677730140 C5 C 0.157318360 0.941412630 0.837262340 C6 C 0.041655850 0.767692790 0.648447250 C7 C 0.135623790 0.938220460 0.941668520 C8 C 0.082350490 0.856933290 0.679872270 C9 C 0.231200260 0.755703790 0.832198630 C10 C 0.147009370 0.832884560 0.918459970 C11 C 0.170103400 0.926113880 0.780883570 C12 C 0.122801150 0.839164320 0.739810320 C13 C 0.334497590 0.723919100 0.848500550 C14 C 0.123246610 0.732580710 0.769145730 C15 C 0.282632350 0.686743720 0.854922410 C16 C 0.157763590 0.834831560 0.866598580 C17 C 0.146118460 1.045777730 0.859860320 C18 C 0.281747300 0.899638990 0.796332910 C19 C 0.230756690 0.862288710 0.802864810 C20 C 0.334055600 0.830312780 0.819221670 C21 C 0.440507550 0.802523130 0.834648420 C22 C 0.440992420 0.685975450 0.866724110 C23 C 0.112835950 1.039617190 1.020481530 C24 C 0.112341980 1.156161920 0.988398130 C25 C -0.042021760 0.699212800 0.552853360 C26 C -0.041538690 0.582669700 0.584933290 N1 N 0.000815750 0.574964790 0.644729130 N2 N -0.000045080 0.781057740 0.588004290 N3 N 0.387517000 0.657766170 0.870567860 N4 N 0.386661380 0.863869110 0.813852290 N5 N 0.124512250 0.941181130 0.993784130 N6 N 0.123653830 1.147270410 0.937059840 O1 O 0.485160430 0.623858000 0.887034750 O2 O 0.484267920 0.837492140 0.828226970 O3 O 0.103631020 1.035035310 1.065816320 O4 O 0.102718170 1.248674760 1.006998850 O5 O -0.076777410 0.717400430 0.500600370 O6 O -0.075896080 0.503765390 0.559409260 H1 H 0.171270510 0.646489830 0.857848250 H2 H 0.083211470 0.561352940 0.760714950 H3 H 0.081632160 0.938962680 0.656783520 H4 H 0.147250440 0.751003450 0.941474090 H5 H 0.169757190 1.008843190 0.758116160 H6 H 0.283450060 0.604236500 0.877662680 H7 H 0.145673970 1.128611040 0.837538680 H8 H 0.281880840 0.981853630 0.773743810 H9 H 0.124690470 0.865038300 1.015429840 H10 H 0.123183580 1.224779710 0.916407940 H11 H 0.387026080 0.940485500 0.792814630 H12 H 0.388522220 0.580728750 0.891823420 H13 H 0.000592180 0.497670640 0.665272340 H14 H -0.000905550 0.857413420 0.566252440 #END data_TH5_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,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 11.0051 _cell_length_b 17.787 _cell_length_c 45.0927 _cell_angle_alpha 90.0 _cell_angle_beta 104.1244 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.263023570 0.948443830 0.380892150 C2 C 0.366658580 0.852174650 0.302970200 C3 C 0.303144570 0.868136220 0.430588370 C4 C 0.390074610 0.830669320 0.453763060 C5 C 0.415927510 0.912887460 0.352122290 C6 C 0.517453440 0.830667250 0.453761950 C7 C 0.239280230 0.852178800 0.302970540 C8 C 0.558034740 0.868130000 0.430585690 C9 C 0.318952760 1.027472840 0.382751430 C10 C 0.200307040 0.882792340 0.327755260 C11 C 0.498765470 0.948439780 0.380889640 C12 C 0.471608450 0.904964630 0.407799690 C13 C 0.322241530 1.162484540 0.385921600 C14 C 0.343999700 0.904967970 0.407801170 C15 C 0.256887110 1.094406990 0.384324300 C16 C 0.288319330 0.912890060 0.352123050 C17 C 0.455202480 0.882785460 0.327754180 C18 C 0.511771340 1.094404660 0.384318660 C19 C 0.446560990 1.027471430 0.382749170 C20 C 0.449617590 1.162483450 0.385918320 C21 C 0.458972560 1.301647730 0.389189470 C22 C 0.319436420 1.301649050 0.389191950 C23 C 0.182529750 0.789612210 0.252302190 C24 C 0.322070960 0.789601370 0.252303050 C25 C 0.570902530 0.754062480 0.501133330 C26 C 0.431362380 0.754059740 0.501133140 N1 N 0.353884770 0.792676910 0.477260480 N2 N 0.600634480 0.792671500 0.477258160 N3 N 0.264179030 1.231511550 0.387543980 N4 N 0.510924610 1.231509440 0.387536450 N5 N 0.154464300 0.821139420 0.277840670 N6 N 0.401211550 0.821137340 0.277838720 O1 O 0.262663640 1.359113990 0.390542420 O2 O 0.518453510 1.359110390 0.390543370 O3 O 0.103477860 0.763790630 0.231378510 O4 O 0.359276480 0.763762490 0.231381940 O5 O 0.648585270 0.722414470 0.520688870 O6 O 0.392787200 0.722402920 0.520686800 H1 H 0.163976570 0.948445600 0.380892180 H2 H 0.204752030 0.867797890 0.430801340 H3 H 0.656850810 0.867784740 0.430796250 H4 H 0.101475800 0.882513480 0.327529540 H5 H 0.597810170 0.948435820 0.380887320 H6 H 0.158298560 1.095029390 0.384341410 H7 H 0.553580610 0.882505490 0.327526740 H8 H 0.610388630 1.095025220 0.384330230 H9 H 0.062153890 0.820743810 0.277515070 H10 H 0.492871590 0.820730810 0.277513980 H11 H 0.602929780 1.232403520 0.387556610 H12 H 0.172215200 1.232407460 0.387565010 H13 H 0.262202650 0.792176220 0.477563350 H14 H 0.692923040 0.792174690 0.477561740 #END data_TH5_01471 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 13.4434 _cell_length_b 10.7558 _cell_length_c 27.5641 _cell_angle_alpha 90.0 _cell_angle_beta 39.9439 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.020603120 0.526006350 0.905600260 C2 C -0.409994110 0.725050460 1.053088420 C3 C 0.011510500 0.285090390 0.900600140 C4 C -0.024780320 0.182082830 0.885195510 C5 C -0.192211190 0.615203320 0.938073840 C6 C -0.084577520 0.199549850 0.860764210 C7 C -0.350195910 0.707588100 1.077518940 C8 C -0.108150850 0.320042290 0.851714270 C9 C 0.130095560 0.598865040 0.831618550 C10 C -0.210425810 0.643447700 1.031765410 C11 C -0.090066040 0.558334120 0.860385560 C12 C -0.072027090 0.421187750 0.867046540 C13 C 0.360438560 0.710707320 0.722934530 C14 C -0.012118830 0.403689120 0.891520540 C15 C 0.274193570 0.645574970 0.789953720 C16 C -0.132306480 0.597706580 0.962549150 C17 C -0.330086080 0.678394040 0.982877110 C18 C 0.154532990 0.680539850 0.741069510 C19 C 0.070188480 0.616368070 0.807144120 C20 C 0.300638110 0.728182340 0.698505580 C21 C 0.535275800 0.844270310 0.585330360 C22 C 0.600782200 0.825131020 0.612092670 C23 C -0.571867220 0.820023860 1.197210390 C24 C -0.637382140 0.839143550 1.170450480 C25 C -0.100471110 -0.028060010 0.853123090 C26 C -0.034977120 -0.047194300 0.879892480 N1 N -0.003223080 0.060590450 0.893428770 N2 N -0.119060930 0.094425620 0.846103350 N3 N 0.506253150 0.759691540 0.678826400 N4 N 0.390407730 0.793547340 0.631505440 N5 N -0.433551320 0.755575040 1.147759040 N6 N -0.549381520 0.789411610 1.100431100 O1 O 0.726132000 0.864754240 0.576991050 O2 O 0.606063090 0.899819130 0.527926230 O3 O -0.637275610 0.858843030 1.257294000 O4 O -0.757381990 0.893878200 1.208243460 O5 O -0.133179390 -0.114416880 0.839318780 O6 O -0.013134820 -0.149492720 0.888398220 H1 H 0.067098000 0.512427480 0.924598380 H2 H 0.057746500 0.270549030 0.919481190 H3 H -0.154501270 0.332542390 0.832774330 H4 H -0.165141630 0.630432290 1.051208350 H5 H -0.136570040 0.571918740 0.841392330 H6 H 0.321546370 0.632562210 0.808364200 H7 H -0.377377160 0.692423170 0.964493610 H8 H 0.109300120 0.694583770 0.721659320 H9 H -0.391806600 0.743696680 1.166160560 H10 H -0.594006580 0.802744660 1.083550200 H11 H 0.348754500 0.806902760 0.613142150 H12 H 0.550958940 0.747821480 0.695750190 H13 H 0.039852550 0.046507880 0.911040670 H14 H -0.162331210 0.105568380 0.828421530 #END data_TH5_01472 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.5952 _cell_length_b 15.7767 _cell_length_c 15.9299 _cell_angle_alpha 90.0 _cell_angle_beta 98.5169 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.714301940 0.911878300 0.751722890 C2 C 0.377490020 0.961895800 0.677294330 C3 C 0.849345380 1.000017410 0.678513000 C4 C 0.889473980 1.080150130 0.661892300 C5 C 0.551560480 0.995927850 0.753699890 C6 C 0.846822620 1.153014130 0.694634780 C7 C 0.420139160 0.889030740 0.644554140 C8 C 0.763996080 1.145821770 0.744029830 C9 C 0.726721100 0.911992450 0.848643090 C10 C 0.529279210 0.869686680 0.666675570 C11 C 0.635364880 1.046728580 0.812319660 C12 C 0.724858910 1.066488830 0.760122410 C13 C 0.778804900 0.859408750 0.990502990 C14 C 0.767588880 0.993493020 0.727322170 C15 C 0.773872300 0.849488290 0.902598310 C16 C 0.594287530 0.922932220 0.720899000 C17 C 0.443933620 1.015495360 0.732193090 C18 C 0.688515930 0.995285760 0.968117650 C19 C 0.683989160 0.984986670 0.881445210 C20 C 0.736147270 0.932269370 1.023245760 C21 C 0.787848030 0.881482710 1.171002290 C22 C 0.834574170 0.801665600 1.135133840 C23 C 0.242700800 0.850530620 0.564279020 C24 C 0.195981660 0.930356740 0.600138860 C25 C 0.970441000 1.245750230 0.628701960 C26 C 1.017157970 1.165930840 0.592828190 N1 N 0.971786330 1.090280220 0.613075220 N2 N 0.889164050 1.231427950 0.676500270 N3 N 0.825441570 0.798350420 1.047673190 N4 N 0.742803500 0.939491090 1.111100600 N5 N 0.351105970 0.837523070 0.590163770 N6 N 0.268486810 0.978668210 0.653591690 O1 O 0.876222970 0.746009020 1.180559440 O2 O 0.790585990 0.892329260 1.246310310 O3 O 0.188052420 0.802811330 0.516848230 O4 O 0.102413550 0.949148410 0.582575760 O5 O 1.002843580 1.315858200 0.615755880 O6 O 1.088474680 1.169538900 0.549987080 H1 H 0.747463820 0.855220240 0.726263230 H2 H 0.882925580 0.944011370 0.652867840 H3 H 0.731539730 1.202625300 0.769072890 H4 H 0.561493080 0.813125950 0.640976750 H5 H 0.602195050 1.103384780 0.837776440 H6 H 0.807133940 0.792843700 0.877904720 H7 H 0.410114810 1.071742610 0.757188730 H8 H 0.655732580 1.051445020 0.994116860 H9 H 0.380751410 0.784677730 0.566018610 H10 H 0.236538010 1.031063630 0.676727510 H11 H 0.712349210 0.991759110 1.135685730 H12 H 0.856584230 0.745383430 1.024968240 H13 H 1.003383150 1.038237810 0.588986140 H14 H 0.859170660 1.284620110 0.699707700 #END data_TH5_01473 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 13.8172 _cell_length_b 24.2773 _cell_length_c 17.3201 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.756866500 0.434097600 0.004338470 C2 C 0.820291890 0.351217330 0.218183590 C3 C 0.896362020 0.442874010 -0.095894400 C4 C 0.963801300 0.416074790 -0.143219290 C5 C 0.784277540 0.351584640 0.082308020 C6 C 0.968223030 0.358393180 -0.144314110 C7 C 0.815866990 0.408898270 0.219279760 C8 C 0.905212330 0.327450630 -0.098083550 C9 C 0.661936280 0.407454370 -0.021338760 C10 C 0.795493240 0.437981750 0.151315460 C11 C 0.765049810 0.327345190 0.002313350 C12 C 0.838875880 0.354232600 -0.051543220 C13 C 0.496553060 0.403712490 -0.064394830 C14 C 0.834444850 0.412018470 -0.050447620 C15 C 0.577735650 0.434443460 -0.042138290 C16 C 0.779846910 0.409369910 0.083405570 C17 C 0.804345810 0.322556800 0.149122480 C18 C 0.586578670 0.319021190 -0.044321260 C19 C 0.666364280 0.349668290 -0.022432960 C20 C 0.500971820 0.346031040 -0.065484660 C21 C 0.330711570 0.339474660 -0.109924890 C22 C 0.325869930 0.402662170 -0.108728340 C23 C 0.852761660 0.411218730 0.359393310 C24 C 0.857617880 0.348030850 0.358191090 C25 C 1.101787610 0.359875250 -0.239974890 C26 C 1.096948860 0.423063370 -0.238770790 N1 N 1.027870120 0.445203180 -0.190130360 N2 N 1.036437240 0.333466210 -0.192250460 N3 N 0.409926200 0.428854120 -0.085896780 N4 N 0.418485080 0.317116330 -0.088005030 N5 N 0.832209540 0.435711120 0.289262280 N6 N 0.840772730 0.323975340 0.287140440 O1 O 0.253460310 0.427412460 -0.126555620 O2 O 0.262341400 0.311583390 -0.128762070 O3 O 0.866048280 0.437361440 0.417729090 O4 O 0.874962100 0.321530340 0.415522920 O5 O 1.158885340 0.335302090 -0.279938010 O6 O 1.150021940 0.451134750 -0.277724800 H1 H 0.753427390 0.478949140 0.005191790 H2 H 0.893532400 0.487544530 -0.095475760 H3 H 0.909232600 0.282817930 -0.099357350 H4 H 0.792237130 0.482631480 0.152789480 H5 H 0.768489790 0.282493610 0.001466230 H6 H 0.573553640 0.479078290 -0.041492840 H7 H 0.807932870 0.277903140 0.148900930 H8 H 0.589237680 0.274352360 -0.045361910 H9 H 0.829248100 0.477361730 0.290953630 H10 H 0.844209280 0.282319130 0.287246600 H11 H 0.420581060 0.275438190 -0.089081110 H12 H 0.405636880 0.470483250 -0.085389500 H13 H 1.025544440 0.486884240 -0.189945800 H14 H 1.040491050 0.291839850 -0.193654620 #END data_TH5_01474 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.2174 _cell_length_b 16.8518 _cell_length_c 26.1054 _cell_angle_alpha 90.0 _cell_angle_beta 46.6266 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.092225010 0.510362860 0.036959400 C2 C 0.355555600 0.385157560 -0.036112650 C3 C -0.076836080 0.431862190 0.113721330 C4 C -0.150642660 0.388406970 0.175408770 C5 C 0.197905950 0.452644590 0.053490090 C6 C -0.141242940 0.375651500 0.223752660 C7 C 0.346158630 0.397915020 -0.084457230 C8 C -0.058025490 0.406335720 0.210458600 C9 C 0.095097130 0.587491280 0.066367570 C10 C 0.261957100 0.438333710 -0.063496640 C11 C 0.109622620 0.486755820 0.126429520 C12 C 0.014472470 0.449153600 0.149443380 C13 C 0.093219090 0.728491890 0.081583210 C14 C 0.005054680 0.461933500 0.101012810 C15 C 0.089463480 0.663771990 0.049737280 C16 C 0.188490560 0.465423510 0.005058730 C17 C 0.280762580 0.412806310 0.033244770 C18 C 0.108283770 0.638249600 0.146468610 C19 C 0.104517630 0.574713310 0.114797020 C20 C 0.102625900 0.715737320 0.129923190 C21 C 0.101118440 0.860478140 0.147875520 C22 C 0.090817370 0.874450260 0.094919210 C23 C 0.508233020 0.328962920 -0.179085440 C24 C 0.518522650 0.314980960 -0.126123370 C25 C -0.301276940 0.299244510 0.302690600 C26 C -0.311569670 0.313212330 0.249728900 N1 N -0.234648430 0.356790600 0.190766410 N2 N -0.216439540 0.332080060 0.284414620 N3 N 0.087846630 0.806562670 0.066689300 N4 N 0.106072930 0.781855010 0.160329120 N5 N 0.422361560 0.369381990 -0.152898800 N6 N 0.440569260 0.344675230 -0.059250790 O1 O 0.085723010 0.940288700 0.079318110 O2 O 0.104587900 0.914675550 0.176401980 O3 O 0.571060630 0.306073360 -0.239270170 O4 O 0.589916260 0.280434230 -0.142181360 O5 O -0.363240040 0.262108650 0.356384930 O6 O -0.382102730 0.287706620 0.259295350 H1 H 0.084918840 0.520281270 -0.000632880 H2 H -0.084830790 0.441400080 0.076641390 H3 H -0.051465510 0.396121500 0.248223760 H4 H 0.255407450 0.447896020 -0.101332790 H5 H 0.116936240 0.476834940 0.164017650 H6 H 0.082172930 0.674294620 0.012386630 H7 H 0.288765820 0.402622640 0.070255330 H8 H 0.115558560 0.629025150 0.183958100 H9 H 0.416621130 0.378151180 -0.188403640 H10 H 0.448395820 0.335014170 -0.024930850 H11 H 0.112848430 0.773579270 0.195340270 H12 H 0.081048850 0.816707870 0.031877910 H13 H -0.242460440 0.365504090 0.156343470 H14 H -0.210683130 0.322378670 0.319817400 #END data_TH5_01475 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 20.063 _cell_length_b 20.063 _cell_length_c 28.9364 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.177922760 0.401889040 0.379951740 C2 C 0.008834270 0.355858030 0.445908560 C3 C -0.277363970 0.321329670 0.394676980 C4 C -0.320384610 0.291653270 0.426799050 C5 C -0.103339210 0.398167750 0.446741820 C6 C -0.314127450 0.306412740 0.473951280 C7 C 0.002578640 0.341100670 0.398756420 C8 C -0.264841930 0.350862300 0.489030830 C9 C -0.187336590 0.475938800 0.390535380 C10 C -0.057117730 0.355039420 0.375553630 C11 C -0.166341590 0.429204550 0.467217150 C12 C -0.222589370 0.379927040 0.457094750 C13 C -0.207935400 0.591754780 0.374465880 C14 C -0.228858730 0.365141920 0.409857190 C15 C -0.200678990 0.525974770 0.358990080 C16 C -0.109606890 0.383382280 0.399504710 C17 C -0.044598970 0.384571560 0.469909170 C18 C -0.188151170 0.555511000 0.453341850 C19 C -0.181065720 0.490725760 0.437772680 C20 C -0.201673740 0.606515450 0.421617390 C21 C -0.222620890 0.726583730 0.407261010 C22 C -0.229477870 0.710414400 0.355608330 C23 C 0.117917840 0.296811400 0.395688250 C24 C 0.124768700 0.312972050 0.447343300 C25 C -0.408164560 0.231337400 0.493622760 C26 C -0.415015490 0.215164930 0.441969640 N1 N -0.370108710 0.247152730 0.413345590 N2 N -0.357987310 0.275742610 0.504685910 N3 N -0.221403870 0.644043920 0.344134370 N4 N -0.209271520 0.672637840 0.435473810 N5 N 0.057001470 0.312560430 0.376258410 N6 N 0.069121610 0.341152780 0.467597340 O1 O -0.241104260 0.752967560 0.327234750 O2 O -0.228546370 0.782605540 0.421920570 O3 O 0.162815150 0.272090400 0.373831780 O4 O 0.175370490 0.301707440 0.468523360 O5 O -0.444250940 0.206769270 0.522334600 O6 O -0.456805220 0.177117650 0.427647840 H1 H -0.182786350 0.390412830 0.343287340 H2 H -0.282630340 0.309567640 0.358253830 H3 H -0.260419120 0.361947950 0.525609590 H4 H -0.061444250 0.343418540 0.339049270 H5 H -0.161472810 0.440679370 0.503881440 H6 H -0.205621040 0.515081490 0.322415430 H7 H -0.039238300 0.395803270 0.506406160 H8 H -0.183397750 0.567470490 0.489768090 H9 H 0.053227350 0.301626550 0.342202420 H10 H 0.074379900 0.351528030 0.501642730 H11 H -0.204889590 0.684064260 0.469416990 H12 H -0.226057180 0.634152980 0.309977480 H13 H -0.375227330 0.235999430 0.379408310 H14 H -0.354074690 0.285911270 0.538848300 #END data_TH5_01476 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.2087 _cell_length_b 25.4055 _cell_length_c 12.3186 _cell_angle_alpha 90.0 _cell_angle_beta 68.9374 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.938368590 0.201165060 0.597376860 C2 C 0.988982800 0.049514250 0.728120930 C3 C 1.101098390 0.271654020 0.568687700 C4 C 1.219096760 0.285855010 0.513573420 C5 C 1.027809360 0.113799470 0.575500980 C6 C 1.297699670 0.250992810 0.435622110 C7 C 0.910377290 0.084375020 0.806071290 C8 C 1.258387270 0.201892690 0.412706400 C9 C 0.903094560 0.187262840 0.493699990 C10 C 0.890576100 0.134255640 0.768169240 C11 C 1.083839780 0.136644400 0.453112020 C12 C 1.141782700 0.188191150 0.467483530 C13 C 0.785893790 0.188751770 0.373051380 C14 C 1.063037220 0.223116820 0.545573930 C15 C 0.805686650 0.205434990 0.472866240 C16 C 0.949063980 0.148723850 0.653592720 C17 C 1.047870960 0.064495490 0.612182940 C18 C 0.962964510 0.135670480 0.316889570 C19 C 0.981836940 0.152336030 0.415609390 C20 C 0.864491290 0.153886860 0.295104050 C21 C 0.747371180 0.153794690 0.167089030 C22 C 0.661268700 0.191986220 0.252479180 C23 C 0.866656700 0.019737850 0.967031690 C24 C 0.952775320 -0.018449510 0.881641650 C25 C 1.462248780 0.314024060 0.399015410 C26 C 1.376144110 0.352212510 0.484415290 N1 N 1.262020380 0.334279960 0.533783940 N2 N 1.414285740 0.266747060 0.382783300 N3 N 0.689108380 0.205865980 0.347928180 N4 N 0.841361420 0.138325770 0.196934840 N5 N 0.853731510 0.067826290 0.920590760 N6 N 1.005992770 0.000294570 0.769588280 O1 O 0.575489210 0.208542220 0.236726980 O2 O 0.733335640 0.138540460 0.080187600 O3 O 0.814268280 0.008266270 1.067524600 O4 O 0.972145750 -0.061733380 0.910996960 O5 O 1.564519990 0.324823380 0.349886520 O6 O 1.406680890 0.394825880 0.506445350 H1 H 0.877247430 0.228271790 0.657991170 H2 H 1.040968610 0.298930630 0.628880400 H3 H 1.319953490 0.175194460 0.352218570 H4 H 0.829551060 0.160946180 0.829215490 H5 H 1.144958530 0.109534650 0.392504280 H6 H 0.744303590 0.232431270 0.532651010 H7 H 1.108537910 0.037211930 0.552542290 H8 H 1.023266990 0.108687530 0.255995720 H9 H 0.796707120 0.092574040 0.977889620 H10 H 1.062503290 -0.025304230 0.714306890 H11 H 0.897344980 0.113160730 0.139844090 H12 H 0.631568510 0.231050060 0.403421970 H13 H 1.206296670 0.359867830 0.589876860 H14 H 1.472083360 0.241987780 0.326283540 #END data_TH5_01477 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 13.3446 _cell_length_b 9.9489 _cell_length_c 28.3516 _cell_angle_alpha 90.0 _cell_angle_beta 64.6284 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.118972260 0.078947830 0.590689350 C2 C -0.181203740 -0.155214370 0.654336190 C3 C 0.150428160 0.250102320 0.652473860 C4 C 0.162618760 0.271651910 0.698580860 C5 C 0.003997030 -0.105431010 0.643243380 C6 C 0.158022220 0.162835660 0.730857580 C7 C -0.176606810 -0.046402400 0.622058350 C8 C 0.141226890 0.032356990 0.717061880 C9 C 0.208587820 -0.026299760 0.563106390 C10 C -0.080920510 0.033217280 0.600294990 C11 C 0.110464080 -0.122441050 0.650424380 C12 C 0.129270950 0.011987160 0.671488460 C13 C 0.364995840 -0.127306700 0.492605920 C14 C 0.133878060 0.120999810 0.639152870 C15 C 0.288428480 -0.021959020 0.512015290 C16 C 0.008601550 0.003579720 0.610908210 C17 C -0.090118740 -0.184527370 0.664885000 C18 C 0.279224510 -0.239710730 0.576599230 C19 C 0.203980930 -0.135315730 0.595440670 C20 C 0.360395230 -0.236127480 0.524881020 C21 C 0.521407380 -0.345326900 0.453724230 C22 C 0.526444640 -0.226120720 0.418367660 C23 C -0.367284810 -0.092643900 0.631972560 C24 C -0.372324600 -0.211837330 0.667336060 C25 C 0.187398900 0.313037210 0.793633210 C26 C 0.192425360 0.432242510 0.758277330 N1 N 0.179456570 0.399715110 0.713828540 N2 N 0.170550550 0.188924310 0.776353540 N3 N 0.447119500 -0.127906830 0.441423450 N4 N 0.438204500 -0.338711580 0.503944720 N5 N -0.269143460 -0.020919520 0.612620750 N6 N -0.278044840 -0.231709840 0.675143430 O1 O 0.595116220 -0.219414380 0.373620790 O2 O 0.585894300 -0.437919960 0.438436040 O3 O -0.444004130 -0.064240760 0.621966040 O4 O -0.453247310 -0.282727230 0.686797030 O5 O 0.197494160 0.327549500 0.833653710 O6 O 0.206696960 0.546070930 0.768844230 H1 H 0.122544570 0.163558420 0.565591450 H2 H 0.154122250 0.335030880 0.627760820 H3 H 0.137798850 -0.051183290 0.742321710 H4 H -0.078216700 0.117223040 0.575360990 H5 H 0.106883810 -0.207054530 0.675522470 H6 H 0.292709930 0.061815720 0.486706100 H7 H -0.094529060 -0.268993830 0.689921070 H8 H 0.276381880 -0.324415470 0.601258890 H9 H -0.267047370 0.057323790 0.589383410 H10 H -0.282590140 -0.310614070 0.698527300 H11 H 0.435922590 -0.417960590 0.526784860 H12 H 0.451473110 -0.049997380 0.417647900 H13 H 0.182949500 0.479296430 0.690918310 H14 H 0.167418030 0.111345720 0.800056660 #END data_TH5_01478 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 14.2258 _cell_length_b 13.2093 _cell_length_c 18.2425 _cell_angle_alpha 86.8119 _cell_angle_beta 70.7773 _cell_angle_gamma 46.5592 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.807073610 0.910662690 0.849766220 C2 C 0.852745360 0.555074350 0.879743150 C3 C 0.757507260 1.054004550 0.973573010 C4 C 0.803153080 1.051850130 1.031526190 C5 C 0.939498100 0.663423750 0.861185000 C6 C 0.931566680 0.923009530 1.031903250 C7 C 0.724334420 0.683911440 0.879363340 C8 C 1.014466330 0.796188130 0.974329190 C9 C 0.933911010 0.847085970 0.772000490 C10 C 0.703742560 0.803093640 0.869817740 C11 C 1.044730520 0.672214050 0.850463890 C12 C 0.968620570 0.799272350 0.917349110 C13 C 1.057589770 0.831767240 0.638869300 C14 C 0.839976210 0.928346500 0.916970410 C15 C 0.931011990 0.903920900 0.705811670 C16 C 0.810853890 0.792495010 0.860806430 C17 C 0.960705740 0.545277570 0.870576020 C18 C 1.187969600 0.646099770 0.706561420 C19 C 1.062556870 0.718009320 0.772376560 C20 C 1.186002220 0.702921920 0.639243500 C21 C 1.319497300 0.681110620 0.502038200 C22 C 1.178826350 0.822252450 0.501627180 C23 C 0.628912520 0.578246260 0.898457130 C24 C 0.769578830 0.437112350 0.898880640 C25 C 0.899599160 1.044275740 1.150017450 C26 C 0.758921450 1.185413260 1.149608230 N1 N 0.724089320 1.175420090 1.089923250 N2 N 0.972842280 0.925838500 1.090654930 N3 N 1.060592110 0.884368600 0.570628770 N4 N 1.309345740 0.634772760 0.571352640 N5 N 0.619870180 0.688824620 0.888674420 N6 N 0.868623540 0.439246200 0.889403060 O1 O 1.172821430 0.874574910 0.444791970 O2 O 1.430688550 0.615860540 0.445551330 O3 O 0.533452650 0.590862130 0.906162240 O4 O 0.791305640 0.332151600 0.906948470 O5 O 0.942451150 1.038085300 1.198965440 O6 O 0.684562530 1.296806680 1.198220330 H1 H 0.707222450 1.010843410 0.849472130 H2 H 0.657933790 1.154310710 0.973806810 H3 H 1.113700370 0.697020940 0.975149940 H4 H 0.603937000 0.902329930 0.869612020 H5 H 1.144578200 0.572028130 0.850758170 H6 H 0.832175390 1.003591440 0.704909110 H7 H 1.059713470 0.445041030 0.870951930 H8 H 1.287943440 0.546288110 0.706237910 H9 H 0.526569100 0.781142860 0.888519280 H10 H 0.960779360 0.345492620 0.889802590 H11 H 1.402896730 0.541632040 0.570741770 H12 H 0.968678850 0.977305680 0.569473880 H13 H 0.631102650 1.269274630 1.090417820 H14 H 1.065326120 0.833618000 1.091689160 #END data_TH5_01479 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 19.1302 _cell_length_b 19.1302 _cell_length_c 19.1302 _cell_angle_alpha 109.4895 _cell_angle_beta 109.4895 _cell_angle_gamma 109.4895 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.540364060 0.021390030 0.791931730 C2 C 0.549385750 -0.207524120 0.765128750 C3 C 0.683752000 0.158052440 0.852506650 C4 C 0.753944650 0.197003230 0.843408740 C5 C 0.549268920 -0.104770580 0.719266740 C6 C 0.760124600 0.150728300 0.773656150 C7 C 0.543202770 -0.161251890 0.834879190 C8 C 0.696119900 0.065453660 0.712930170 C9 C 0.465013210 -0.010203330 0.705549870 C10 C 0.540048680 -0.086256360 0.846700440 C11 C 0.551801100 -0.064252770 0.662839510 C12 C 0.627062210 0.027503670 0.722400830 C13 C 0.331802200 -0.030678930 0.608495590 C14 C 0.620870240 0.073862810 0.792278580 C15 C 0.395883310 0.002787420 0.692314710 C16 C 0.543076870 -0.058413420 0.789144360 C17 C 0.552419490 -0.178852500 0.707122380 C18 C 0.408243440 -0.089817980 0.552737240 C19 C 0.471202260 -0.056564810 0.635670620 C20 C 0.337978450 -0.076958880 0.538742750 C21 C 0.200963800 -0.100221720 0.435438600 C22 C 0.194196460 -0.049526670 0.511849810 C23 C 0.543014570 -0.265013530 0.885406910 C24 C 0.549795850 -0.315699440 0.809001410 C25 C 0.897597190 0.275485170 0.823109710 C26 C 0.890830590 0.326175350 0.899524720 N1 N 0.819087240 0.281662110 0.902271030 N2 N 0.831059900 0.192021330 0.767151940 N3 N 0.260799510 -0.019440250 0.591591920 N4 N 0.272762340 -0.109094320 0.456470120 N5 N 0.540368870 -0.192126530 0.890977920 N6 N 0.552338460 -0.281766110 0.755857980 O1 O 0.134677380 -0.037106440 0.502396950 O2 O 0.147090670 -0.130022710 0.362327750 O3 O 0.540223120 -0.287661900 0.936717410 O4 O 0.552664760 -0.380569550 0.796662260 O5 O 0.957070720 0.306787390 0.813085490 O6 O 0.944671070 0.399706740 0.953169480 H1 H 0.535557470 0.057370080 0.846169270 H2 H 0.679579140 0.194441940 0.906736630 H3 H 0.701517900 0.030199040 0.659171160 H4 H 0.535265910 -0.050908420 0.900907840 H5 H 0.556607020 -0.100237780 0.608603640 H6 H 0.390488910 0.038519110 0.745864630 H7 H 0.557202470 -0.215148380 0.653336520 H8 H 0.412410790 -0.125738940 0.498294430 H9 H 0.535900780 -0.159393950 0.941648090 H10 H 0.556806980 -0.315859040 0.705792960 H11 H 0.276341350 -0.142646540 0.405456280 H12 H 0.255453310 0.013839080 0.641319880 H13 H 0.815513150 0.315891070 0.952987910 H14 H 0.836407220 0.159421260 0.717122820 #END data_TH5_01480 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 13.2772 _cell_length_b 20.0399 _cell_length_c 21.2457 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.265528070 0.878142320 0.817430860 C2 C 0.528938070 0.897573830 0.934174190 C3 C 0.126033000 0.795762890 0.854450370 C4 C 0.056478340 0.777920140 0.901111580 C5 C 0.355209250 0.919900330 0.909927950 C6 C 0.048063970 0.816355880 0.955988790 C7 C 0.537354350 0.859140310 0.879296480 C8 C 0.109197460 0.872673170 0.964263020 C9 C 0.236149600 0.950553540 0.804220740 C10 C 0.453970200 0.851141290 0.839577910 C11 C 0.249956860 0.949276050 0.918993180 C12 C 0.177649490 0.889925900 0.917975110 C13 C 0.192076980 1.046424890 0.741908820 C14 C 0.186077610 0.851421460 0.862998130 C15 C 0.218505770 0.978862160 0.745887390 C16 C 0.363639780 0.881396050 0.854951810 C17 C 0.437129330 0.928051460 0.949392540 C18 C 0.201678930 1.055775600 0.855696710 C19 C 0.227723510 0.989059810 0.859196880 C20 C 0.183669340 1.084862080 0.796785140 C21 C 0.137835960 1.185479540 0.735125250 C22 C 0.147049730 1.143373820 0.675010430 C23 C 0.716831690 0.834339920 0.901713480 C24 C 0.707609420 0.876437840 0.961833720 C25 C -0.085896670 0.742379430 0.997852000 C26 C -0.076673260 0.700271530 0.937738280 N1 N -0.005826960 0.722309690 0.894861710 N2 N -0.022125900 0.796763890 1.001166870 N3 N 0.173487580 1.077411920 0.684312050 N4 N 0.157204550 1.151871100 0.790615740 N5 N 0.630116680 0.829734150 0.866004770 N6 N 0.613815920 0.904189740 0.972307210 O1 O 0.132132060 1.166625110 0.623427010 O2 O 0.115224880 1.243806070 0.733624750 O3 O 0.794619300 0.807327450 0.887003400 O4 O 0.777709820 0.884491540 0.997215410 O5 O -0.144867090 0.728606020 1.039105870 O6 O -0.127952050 0.651412520 0.928912010 H1 H 0.272073520 0.848256280 0.774759740 H2 H 0.131947860 0.765672350 0.812143920 H3 H 0.102088150 0.902086850 1.006919730 H4 H 0.461284770 0.821284780 0.797209430 H5 H 0.243419390 0.979161530 0.961665120 H6 H 0.224811380 0.949548720 0.703119950 H7 H 0.431416150 0.957703120 0.991984640 H8 H 0.194969220 1.085971560 0.897889990 H9 H 0.637345090 0.801834920 0.826534860 H10 H 0.608885790 0.931794860 1.012098040 H11 H 0.150836140 1.180262450 0.829830600 H12 H 0.179274440 1.050291550 0.644270370 H13 H -0.000598890 0.694060770 0.855489800 H14 H -0.029059630 0.824030160 1.041048990 #END data_TH5_01481 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 19.7538 _cell_length_b 16.3881 _cell_length_c 17.057 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.402705880 0.215493350 0.448236630 C2 C 0.594437120 0.208780180 0.568073860 C3 C 0.293770190 0.201377700 0.532994950 C4 C 0.253921360 0.232533740 0.594010110 C5 C 0.491898350 0.276441140 0.528579970 C6 C 0.274371680 0.303014040 0.634108310 C7 C 0.573988690 0.138301170 0.527973940 C8 C 0.334693080 0.342410410 0.613234950 C9 C 0.409512920 0.289754900 0.394584500 C10 C 0.512039630 0.137107280 0.487971600 C11 C 0.440554560 0.345932090 0.522447170 C12 C 0.373720220 0.311246800 0.552946270 C13 C 0.406345850 0.365571720 0.273884750 C14 C 0.353232200 0.240640050 0.512774540 C15 C 0.397715060 0.292097950 0.314695440 C16 C 0.471412040 0.205834170 0.488409090 C17 C 0.552959650 0.278142760 0.568213850 C18 C 0.438643790 0.433129040 0.394930080 C19 C 0.430002670 0.360362310 0.434754340 C20 C 0.426800640 0.436050680 0.313981210 C21 C 0.424485790 0.517500520 0.191446730 C22 C 0.402080790 0.440293100 0.147522310 C23 C 0.678734170 0.065264680 0.566792290 C24 C 0.701132120 0.142470200 0.610726880 C25 C 0.172971570 0.297942580 0.719736510 C26 C 0.150571850 0.220730340 0.675814500 N1 N 0.193559080 0.195326770 0.616741570 N2 N 0.233174360 0.331855670 0.694418390 N3 N 0.395132480 0.371276900 0.193368730 N4 N 0.434759050 0.507804530 0.271041310 N5 N 0.616841840 0.070716350 0.529395690 N6 N 0.656455970 0.207245740 0.607068740 O1 O 0.391391830 0.440374930 0.077837370 O2 O 0.432450900 0.581907410 0.158358200 O3 O 0.713061590 0.004338520 0.565301500 O4 O 0.754115760 0.145862860 0.645847180 O5 O 0.140039820 0.326610480 0.772614610 O6 O 0.098981590 0.185065040 0.692104850 H1 H 0.386806080 0.160689390 0.417056980 H2 H 0.277481200 0.146782430 0.502326780 H3 H 0.350066800 0.396930970 0.644650420 H4 H 0.496681680 0.082236170 0.457114130 H5 H 0.456459190 0.400733250 0.553628070 H6 H 0.381866130 0.237888180 0.283100510 H7 H 0.569263170 0.332391190 0.599434990 H8 H 0.454464440 0.488035880 0.425413330 H9 H 0.602755290 0.019374870 0.500696630 H10 H 0.671899530 0.257693450 0.636289770 H11 H 0.449505840 0.559202960 0.299196560 H12 H 0.380345220 0.320882260 0.163612550 H13 H 0.178138120 0.144369530 0.588331600 H14 H 0.247284240 0.382695770 0.723915240 #END data_TH5_01482 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 79.4322 _cell_length_b 12.0784 _cell_length_c 19.6285 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.453645450 0.536951800 0.545770230 C2 C 0.468215180 0.193634000 0.546724830 C3 C 0.421595200 0.581368560 0.549465780 C4 C 0.406300260 0.571726270 0.584537010 C5 C 0.458440870 0.359199240 0.602167360 C6 C 0.405653730 0.515072610 0.646812840 C7 C 0.468862350 0.250287240 0.484449770 C8 C 0.420301310 0.467999210 0.674081420 C9 C 0.465032660 0.588104380 0.600089670 C10 C 0.464257580 0.362153220 0.481205520 C11 C 0.452449030 0.432100680 0.661024870 C12 C 0.435343940 0.477900750 0.639130580 C13 C 0.484957100 0.716506070 0.647779990 C14 C 0.435991700 0.534658780 0.576742860 C15 C 0.475233400 0.680092150 0.592591500 C16 C 0.459088790 0.415954420 0.539779490 C17 C 0.462962920 0.248785310 0.605823870 C18 C 0.473941280 0.566720960 0.717204880 C19 C 0.464385500 0.531346210 0.662477630 C20 C 0.484311560 0.659848690 0.710054310 C21 C 0.504817190 0.789556230 0.762128580 C22 C 0.505524810 0.851619540 0.693908960 C23 C 0.478971450 0.082283020 0.424388630 C24 C 0.478261020 0.020217900 0.492608260 C25 C 0.375017150 0.550600840 0.657751210 C26 C 0.375725180 0.612655150 0.589527680 N1 N 0.391422920 0.617239360 0.559308960 N2 N 0.390170320 0.507492030 0.679945010 N3 N 0.495446490 0.808727580 0.642953410 N4 N 0.494196450 0.698970950 0.763587380 N5 N 0.474162510 0.192157490 0.426952280 N6 N 0.472910300 0.082415220 0.547588320 O1 O 0.514300100 0.932145120 0.685766480 O2 O 0.513000630 0.818387850 0.810823670 O3 O 0.483430820 0.037653180 0.372399870 O4 O 0.482126490 -0.076123290 0.497453670 O5 O 0.362083780 0.540510460 0.689450780 O6 O 0.363381340 0.654254750 0.564384240 H1 H 0.454148550 0.581002340 0.497345770 H2 H 0.421959140 0.625398400 0.501294420 H3 H 0.419663940 0.424312380 0.722324450 H4 H 0.464803010 0.405245140 0.432741950 H5 H 0.451946500 0.388042970 0.709446950 H6 H 0.475824850 0.724542550 0.544603570 H7 H 0.462507710 0.204167260 0.653777150 H8 H 0.473533460 0.523452030 0.765630990 H9 H 0.474695250 0.231974390 0.381615310 H10 H 0.472507070 0.040408050 0.592192850 H11 H 0.493861750 0.658911550 0.808874590 H12 H 0.496045670 0.850488100 0.598297170 H13 H 0.391692500 0.658382180 0.514383870 H14 H 0.389506300 0.466823590 0.724966450 #END data_TH5_01483 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.0836 _cell_length_b 10.884 _cell_length_c 33.9853 _cell_angle_alpha 90.0 _cell_angle_beta 40.1403 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.717814890 0.324499530 0.216442300 C2 C 0.888723960 0.511888470 0.235911330 C3 C 0.506904970 0.313667270 0.311890050 C4 C 0.408206580 0.377590610 0.356345950 C5 C 0.780348320 0.509593830 0.223527220 C6 C 0.407586720 0.506378570 0.356221400 C7 C 0.889347700 0.383101810 0.236033740 C8 C 0.505664510 0.571377630 0.311642110 C9 C 0.768353880 0.378378140 0.157456140 C10 C 0.835010920 0.317422560 0.229852380 C11 C 0.716668850 0.562849760 0.216211690 C12 C 0.602709350 0.507561620 0.267935740 C13 C 0.855163240 0.377150500 0.056771760 C14 C 0.603330150 0.378540820 0.268059770 C15 C 0.811698210 0.313368120 0.107603790 C16 C 0.780970780 0.380574370 0.223651340 C17 C 0.833764930 0.575136550 0.229606060 C18 C 0.810469620 0.571075520 0.107350870 C19 C 0.767736870 0.507399220 0.157330090 C20 C 0.854550720 0.505937890 0.056644990 C21 C 0.943990260 0.510699820 -0.047139620 C22 C 0.944664800 0.369618770 -0.047001630 C23 C 1.001109410 0.379439510 0.248791160 C24 C 1.000417740 0.520522250 0.248662720 C25 C 0.206430570 0.511426610 0.447230200 C26 C 0.207110360 0.370344310 0.447369470 N1 N 0.308738060 0.316699520 0.401546120 N2 N 0.307536740 0.566179060 0.401305850 N3 N 0.899832800 0.316116880 0.005355040 N4 N 0.898649940 0.565597690 0.005108660 N5 N 0.945048560 0.323989610 0.242423140 N6 N 0.943848510 0.573466230 0.242180590 O1 O 0.981893810 0.310279470 -0.089797800 O2 O 0.980639570 0.568895620 -0.090046090 O3 O 1.047544400 0.321695680 0.254102300 O4 O 1.046264900 0.580318320 0.253874400 O5 O 0.123101490 0.569743690 0.484763820 O6 O 0.124348370 0.311120540 0.485022890 H1 H 0.718299610 0.224357720 0.216538430 H2 H 0.506486500 0.213966870 0.312391620 H3 H 0.504285730 0.671068190 0.311953260 H4 H 0.835989910 0.217738240 0.230006310 H5 H 0.716189710 0.662991680 0.216115640 H6 H 0.812572040 0.213666240 0.107238400 H7 H 0.833785760 0.674843190 0.229565600 H8 H 0.810396510 0.670765050 0.106789000 H9 H 0.946220240 0.231004020 0.242590680 H10 H 0.944111640 0.666483710 0.242176020 H11 H 0.898778320 0.658590510 0.004350820 H12 H 0.900857900 0.223106370 0.004777440 H13 H 0.307893370 0.223690910 0.402226870 H14 H 0.305794530 0.659173760 0.401803090 #END data_TH5_01484 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 60.7261 _cell_length_b 22.1143 _cell_length_c 10.8193 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.057542240 0.352544050 0.348648790 C2 C 0.119744120 0.336830390 0.160442150 C3 C 0.039622360 0.459327330 0.359475590 C4 C 0.031143890 0.509147200 0.295135760 C5 C 0.080300560 0.346771240 0.162557000 C6 C 0.030912220 0.509170090 0.165574910 C7 C 0.119975940 0.336805270 0.290001690 C8 C 0.039159380 0.459374080 0.100218640 C9 C 0.044068590 0.300544140 0.294371720 C10 C 0.100203370 0.341806950 0.355977500 C11 C 0.057113780 0.352586110 0.108868170 C12 C 0.047497960 0.410392310 0.164449940 C13 C 0.021222760 0.211685580 0.295478400 C14 C 0.047729630 0.410368870 0.294245020 C15 C 0.032858030 0.256481060 0.359708260 C16 C 0.080532790 0.346747570 0.292350750 C17 C 0.099739500 0.341855870 0.096716890 C18 C 0.032396250 0.256522090 0.100454300 C19 C 0.043837090 0.300565430 0.164576370 C20 C 0.020992250 0.211705570 0.165918120 C21 C -0.002569260 0.120118670 0.160995350 C22 C -0.002316090 0.120095520 0.302923040 C23 C 0.160644220 0.326543630 0.293885470 C24 C 0.160390470 0.326576760 0.151956050 C25 C 0.013811260 0.610997510 0.160429460 C26 C 0.014066690 0.610974380 0.302358410 N1 N 0.022775070 0.559641280 0.356358970 N2 N 0.022326590 0.559686430 0.105382250 N3 N 0.009650610 0.166246170 0.356812680 N4 N 0.009204820 0.166283620 0.105834700 N5 N 0.140250910 0.331711460 0.349567590 N6 N 0.139801700 0.331754720 0.098593790 O1 O -0.011934400 0.082265600 0.362563830 O2 O -0.012401660 0.082314540 0.102395650 O3 O 0.177537520 0.322285580 0.352058190 O4 O 0.177072530 0.322353870 0.091883520 O5 O 0.006653950 0.653059890 0.101734680 O6 O 0.007124260 0.653020120 0.361909910 H1 H 0.057722880 0.352525240 0.449391590 H2 H 0.039724710 0.459763430 0.459773990 H3 H 0.038904030 0.459847480 -0.000070490 H4 H 0.100564640 0.341743810 0.456260950 H5 H 0.056934900 0.352604000 0.008125280 H6 H 0.032931310 0.256056500 0.460007880 H7 H 0.099741750 0.341826730 -0.003587210 H8 H 0.032112940 0.256128070 0.000165930 H9 H 0.140679210 0.331624760 0.443112500 H10 H 0.139895120 0.331709100 0.005019370 H11 H 0.008886000 0.165710670 0.012282970 H12 H 0.009667040 0.165640170 0.450380520 H13 H 0.022835520 0.560283410 0.449925330 H14 H 0.022049960 0.560359370 0.011829040 #END data_TH5_01485 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.1278 _cell_length_b 14.2769 _cell_length_c 13.9527 _cell_angle_alpha 90.0 _cell_angle_beta 98.735 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.418424900 1.261985590 0.665005220 C2 C 0.478851220 1.128362470 0.440115110 C3 C 0.412223250 1.443814950 0.660554630 C4 C 0.395346360 1.523845220 0.609388540 C5 C 0.417228030 1.204636180 0.499487180 C6 C 0.369223380 1.514929360 0.517742050 C7 C 0.504973750 1.137274800 0.531761260 C8 C 0.359951190 1.425974350 0.477164700 C9 C 0.375699550 1.204748950 0.667048450 C10 C 0.486989120 1.180202080 0.607612690 C11 C 0.370079060 1.245483970 0.495393070 C12 C 0.376742190 1.347356070 0.528157260 C13 C 0.321633650 1.113407960 0.736908060 C14 C 0.402911620 1.356287960 0.619970260 C15 C 0.361958420 1.163926010 0.747510820 C16 C 0.443398040 1.213566790 0.591298460 C17 C 0.434715280 1.162365710 0.424220770 C18 C 0.309687790 1.146075550 0.564123270 C19 C 0.349529940 1.195813670 0.575235770 C20 C 0.295512110 1.104486140 0.645261260 C21 C 0.238557920 1.009927110 0.712982480 C22 C 0.267173780 1.019697750 0.813377050 C23 C 0.569713320 1.059051300 0.474856460 C24 C 0.541098150 1.049295750 0.374457810 C25 C 0.360214060 1.687228070 0.502533010 C26 C 0.388833810 1.696995270 0.602924950 N1 N 0.403735090 1.613693870 0.646958780 N2 N 0.353132030 1.596423340 0.469426490 N3 N 0.306243670 1.070893480 0.815610400 N4 N 0.255643200 1.053607640 0.638075940 N5 N 0.548708160 1.102450590 0.544305540 N6 N 0.498104140 1.085178720 0.366777180 O1 O 0.256091810 0.984894470 0.884965700 O2 O 0.203632120 0.966998220 0.700934550 O3 O 0.607848360 1.030629560 0.491379150 O4 O 0.555394820 1.012756990 0.307332580 O5 O 0.345097390 1.754480920 0.456227060 O6 O 0.397565180 1.772386040 0.640255010 H1 H 0.438737980 1.268916110 0.736266520 H2 H 0.432409260 1.451487860 0.731451690 H3 H 0.339695260 1.419844760 0.406171430 H4 H 0.507495230 1.186752690 0.678282350 H5 H 0.349768620 1.238549390 0.424129330 H6 H 0.381930610 1.170411990 0.818777560 H7 H 0.414776720 1.155111160 0.353003360 H8 H 0.289218460 1.138747520 0.493500160 H9 H 0.567979090 1.108377960 0.610094390 H10 H 0.479647820 1.078241190 0.300202260 H11 H 0.236420560 1.046563260 0.572359120 H12 H 0.324750440 1.076724930 0.882253960 H13 H 0.422555030 1.621243720 0.713063500 H14 H 0.334219130 1.591097070 0.403174580 #END data_TH5_01486 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.4378 _cell_length_b 17.0101 _cell_length_c 16.4813 _cell_angle_alpha 90.0 _cell_angle_beta 120.8301 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.371552910 0.719050160 0.876521350 C2 C 0.540468910 0.627721390 0.988362610 C3 C 0.315057880 0.672153550 0.955103600 C4 C 0.311951390 0.667451140 1.037218230 C5 C 0.472968440 0.714193420 0.994214330 C6 C 0.355340350 0.699531970 1.122100360 C7 C 0.497081120 0.595642350 0.903479540 C8 C 0.401881850 0.736346480 1.124957230 C9 C 0.379262390 0.807359650 0.869920630 C10 C 0.441307540 0.623171230 0.863905120 C11 C 0.451854160 0.778422270 1.033614010 C12 C 0.404611570 0.740726070 1.043586120 C13 C 0.361018100 0.934986150 0.797164440 C14 C 0.361143610 0.708588650 0.958550130 C15 C 0.348519840 0.854589660 0.791405770 C16 C 0.429501890 0.682055200 0.909179030 C17 C 0.528130790 0.687365440 1.033762870 C18 C 0.435346010 0.918783650 0.961252870 C19 C 0.422731200 0.839498460 0.954955100 C20 C 0.404409390 0.967066430 0.882043860 C21 C 0.387630220 1.100122020 0.811025280 C22 C 0.340098270 1.064978900 0.718042520 C23 C 0.564631240 0.505018990 0.893463950 C24 C 0.612160640 0.540155700 0.986455870 C25 C 0.306673010 0.658608640 1.207168730 C26 C 0.259144330 0.623459780 1.114185200 N1 N 0.266453460 0.631364390 1.037628690 N2 N 0.350503980 0.693507860 1.202057400 N3 N 0.331338290 0.985190100 0.720155380 N4 N 0.415395310 1.047333730 0.884578770 N5 N 0.511282300 0.536414820 0.860754070 N6 N 0.595331060 0.598560890 1.025179340 O1 O 0.312516750 1.104648850 0.648311190 O2 O 0.399641100 1.169072120 0.818763430 O3 O 0.573580900 0.453601920 0.852258230 O4 O 0.660706890 0.518005450 1.022730340 O5 O 0.305529390 0.655700790 1.279362000 O6 O 0.218405630 0.591260950 1.108912600 H1 H 0.337815920 0.694104670 0.810518630 H2 H 0.281242780 0.647132370 0.889756930 H3 H 0.435243170 0.760989300 1.191027540 H4 H 0.408031330 0.597938260 0.798171130 H5 H 0.485594250 0.803364320 1.099616070 H6 H 0.314846010 0.830343390 0.725364400 H7 H 0.562029610 0.711802320 1.099443180 H8 H 0.468852130 0.944204320 1.026623320 H9 H 0.480397740 0.512679930 0.799416460 H10 H 0.627109110 0.621153130 1.086439880 H11 H 0.446606580 1.071346630 0.945391590 H12 H 0.299885670 0.962868400 0.658376350 H13 H 0.234798900 0.607914370 0.976856970 H14 H 0.381510760 0.716398740 1.263875700 #END data_TH5_01487 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.8365 _cell_length_b 11.6689 _cell_length_c 17.6063 _cell_angle_alpha 90.0 _cell_angle_beta 120.488 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.856814530 0.749170850 0.417489740 C2 C 0.913201610 0.604719110 0.666027980 C3 C 0.772767620 0.621401340 0.277857460 C4 C 0.697181960 0.559101320 0.222423330 C5 C 0.816477350 0.691295700 0.525520000 C6 C 0.629231290 0.554073130 0.240500320 C7 C 0.981152960 0.609750520 0.647953310 C8 C 0.636796330 0.611336590 0.314031610 C9 C 0.819668790 0.867116390 0.417784550 C10 C 0.966424380 0.655923030 0.568047980 C11 C 0.731057810 0.739864810 0.450946320 C12 C 0.711623530 0.672623450 0.368400630 C13 C 0.805435480 1.072252530 0.405216020 C14 C 0.779696290 0.677662630 0.350289930 C15 C 0.846590490 0.971328570 0.402512170 C16 C 0.884550840 0.696333790 0.507411520 C17 C 0.830448110 0.645856930 0.604218070 C18 C 0.710626130 0.961270190 0.438694110 C19 C 0.751597240 0.862080230 0.435897440 C20 C 0.737489140 1.067226100 0.423298940 C21 C 0.719631180 1.278436020 0.411179900 C22 C 0.794065600 1.283942600 0.391373970 C23 C 1.084040230 0.520767470 0.791949390 C24 C 1.009599170 0.515245940 0.811746410 C25 C 0.541008130 0.431598710 0.109559110 C26 C 0.615448510 0.437099460 0.089760570 N1 N 0.686870080 0.500832890 0.148576350 N2 N 0.555240880 0.491090480 0.183594300 N3 N 0.830027710 1.179488630 0.390308480 N4 N 0.698407590 1.169751810 0.425341240 N5 N 1.062413520 0.567840690 0.711330200 N6 N 0.930784940 0.558103410 0.746346640 O1 O 0.819039010 1.373549380 0.377766950 O2 O 0.682582650 1.363452820 0.414057870 O3 O 1.156196540 0.486239290 0.843521310 O4 O 1.019733610 0.476104850 0.879806750 O5 O 0.474919430 0.378808120 0.063397020 O6 O 0.611382600 0.388882040 0.027108660 H1 H 0.909652630 0.753081010 0.403435960 H2 H 0.824987950 0.624751060 0.263273760 H3 H 0.583816160 0.606896010 0.327436860 H4 H 1.019470980 0.659415360 0.554702300 H5 H 0.678224200 0.735951610 0.465006670 H6 H 0.899123240 0.976163980 0.388456080 H7 H 0.778292570 0.641567740 0.618859310 H8 H 0.657963830 0.958323430 0.452635740 H9 H 1.112124250 0.570905970 0.699209330 H10 H 0.882353120 0.553894310 0.760326820 H11 H 0.649244420 1.167481570 0.438311860 H12 H 0.879004500 1.184478710 0.377173380 H13 H 0.735398300 0.503663600 0.134682320 H14 H 0.505625750 0.486669330 0.195801390 #END data_TH5_01488 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 29.3819 _cell_length_b 7.3856 _cell_length_c 22.2734 _cell_angle_alpha 90.0 _cell_angle_beta 46.017 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.183367510 0.425379600 0.840893090 C2 C 0.070348690 -0.026742860 0.886316140 C3 C 0.162383970 0.552759070 0.967233380 C4 C 0.160925830 0.520219660 1.030532140 C5 C 0.155644930 0.103952410 0.865011670 C6 C 0.176495620 0.348552410 1.038683130 C7 C 0.054779980 0.144921010 0.878162380 C8 C 0.193537890 0.209243990 0.983545650 C9 C 0.250628120 0.367115380 0.763126960 C10 C 0.089988110 0.296826430 0.863337330 C11 C 0.212182320 0.107670810 0.855978120 C12 C 0.194852040 0.242523250 0.921251560 C13 C 0.354251850 0.391888050 0.624365010 C14 C 0.179255340 0.414501870 0.913084810 C15 C 0.294215160 0.465241810 0.690259230 C16 C 0.140047240 0.275927440 0.856845170 C17 C 0.121143300 -0.046689560 0.879651940 C18 C 0.325369240 0.121723890 0.706564720 C19 C 0.266225670 0.195134680 0.771291020 C20 C 0.369820570 0.220216380 0.632513070 C21 C 0.477363100 0.237725560 0.489867630 C22 C 0.460307430 0.425781750 0.480940660 C23 C -0.033862040 0.018230610 0.899722560 C24 C -0.016810590 -0.169820760 0.908662490 C25 C 0.158312070 0.449474990 1.160142530 C26 C 0.141251050 0.637525880 1.151217460 N1 N 0.144245090 0.654781080 1.086761650 N2 N 0.174404720 0.322238100 1.102552550 N3 N 0.399928600 0.485073770 0.549599450 N4 N 0.430086590 0.152516670 0.565382480 N5 N 0.003882250 0.158456530 0.885238590 N6 N 0.034044320 -0.174081320 0.901026130 O1 O 0.497301900 0.514726760 0.418158550 O2 O 0.528570290 0.170013590 0.434528560 O3 O -0.077254640 0.040867250 0.905051320 O4 O -0.046001820 -0.303851220 0.921449580 O5 O 0.157586670 0.416179980 1.213866780 O6 O 0.126305170 0.760897990 1.197511240 H1 H 0.171260330 0.558861090 0.834554210 H2 H 0.150248850 0.686136530 0.961462530 H3 H 0.205504780 0.076842250 0.990397580 H4 H 0.077541860 0.429111710 0.857126470 H5 H 0.224286010 -0.025816720 0.862317320 H6 H 0.282640220 0.598249390 0.683312870 H7 H 0.132803970 -0.180181220 0.886058330 H8 H 0.337897630 -0.011055450 0.712233100 H9 H -0.007922960 0.281554280 0.879487680 H10 H 0.044722000 -0.298910250 0.907057800 H11 H 0.442017250 0.028715690 0.570348010 H12 H 0.389370920 0.609203030 0.542793420 H13 H 0.132870710 0.779441310 1.081661950 H14 H 0.185524230 0.198972670 1.109219810 #END data_TH5_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,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 27.5605 _cell_length_b 18.6084 _cell_length_c 12.2565 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.131000740 0.135117830 0.652565250 C2 C 0.078942270 0.350932300 0.700719750 C3 C 0.191201310 0.113306280 0.492335010 C4 C 0.236070410 0.129497040 0.444518220 C5 C 0.140004510 0.259090630 0.715573350 C6 C 0.267429870 0.178705180 0.494788680 C7 C 0.047582140 0.301724490 0.650453250 C8 C 0.253952430 0.211775560 0.592926400 C9 C 0.146161750 0.112026080 0.767297060 C10 C 0.062660820 0.230762250 0.632756510 C11 C 0.189037740 0.226188860 0.745601930 C12 C 0.209600980 0.195489740 0.639559850 C13 C 0.149342090 0.036947500 0.926901580 C14 C 0.178185260 0.146191550 0.589199650 C15 C 0.132057740 0.050197570 0.821283350 C16 C 0.108588220 0.209794190 0.665213600 C17 C 0.125414870 0.329231300 0.733346590 C18 C 0.194804420 0.148667220 0.921881760 C19 C 0.177576560 0.161324330 0.817660660 C20 C 0.180698720 0.086157500 0.977175530 C21 C 0.185448940 0.011068390 1.144037640 C22 C 0.151097710 -0.042837770 1.088966150 C23 C -0.016831660 0.394086310 0.632811770 C24 C 0.017524210 0.447994120 0.687868420 C25 C 0.328557960 0.163816090 0.347989600 C26 C 0.294203110 0.109914770 0.292915830 N1 N 0.250954280 0.097887600 0.346962950 N2 N 0.311701590 0.193211260 0.444342020 N3 N 0.136260760 -0.024518740 0.984921100 N4 N 0.197001810 0.070809950 1.082310790 N5 N 0.001683020 0.325646490 0.619328400 N6 N 0.062430080 0.420966870 0.716709940 O1 O 0.138130470 -0.097266820 1.133938350 O2 O 0.201106740 0.001542790 1.234882180 O3 O -0.057124430 0.410735120 0.603595840 O4 O 0.005856630 0.509557060 0.704509500 O5 O 0.367485780 0.179167410 0.309309490 O6 O 0.304506470 0.080364420 0.208345890 H1 H 0.106615460 0.096855910 0.613477590 H2 H 0.167192750 0.075135210 0.452756060 H3 H 0.278494120 0.249791830 0.631172980 H4 H 0.038103950 0.193093850 0.593772900 H5 H 0.213420170 0.264454740 0.784689700 H6 H 0.107798750 0.011757760 0.783100330 H7 H 0.149409060 0.367746410 0.772194800 H8 H 0.219091810 0.186416030 0.961534340 H9 H -0.021367910 0.290718850 0.582935660 H10 H 0.084673450 0.457109670 0.752908170 H11 H 0.219668280 0.105846420 1.119671080 H12 H 0.113635060 -0.060550130 0.949677250 H13 H 0.228688970 0.062250210 0.309693160 H14 H 0.334730410 0.228636830 0.479681420 #END data_TH5_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 25.5184 _cell_length_b 16.2581 _cell_length_c 26.2756 _cell_angle_alpha 90.0 _cell_angle_beta 142.2466 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.246259660 0.553477780 0.568438760 C2 C 0.155577410 0.361916140 0.598252680 C3 C 0.366507130 0.515638300 0.596341880 C4 C 0.392569210 0.466595050 0.575331070 C5 C 0.162331420 0.430001710 0.522261540 C6 C 0.336505850 0.407993200 0.511783870 C7 C 0.211637760 0.420518710 0.661798310 C8 C 0.254323030 0.398371620 0.469182940 C9 C 0.163608770 0.591366980 0.484491360 C10 C 0.243131590 0.484208290 0.655318540 C11 C 0.142501890 0.445021940 0.450831240 C12 C 0.229121090 0.447028290 0.490320150 C13 C 0.063006230 0.698533730 0.387106260 C14 C 0.285285190 0.505737210 0.553981080 C15 C 0.141769900 0.673800320 0.467988730 C16 C 0.218494760 0.488709170 0.585922840 C17 C 0.130948160 0.366940100 0.528157150 C18 C 0.029580910 0.556536820 0.340830520 C19 C 0.107442200 0.532659090 0.420829450 C20 C 0.006940060 0.639932040 0.323560150 C21 C -0.099376790 0.747653850 0.220203230 C22 C -0.037960000 0.811849130 0.289815950 C23 C 0.207284540 0.353090400 0.743094460 C24 C 0.145877980 0.288888240 0.673485340 C25 C 0.444477470 0.364886600 0.530834060 C26 C 0.505895100 0.429078220 0.600452120 N1 N 0.473718630 0.474062750 0.616058350 N2 N 0.365117340 0.360541960 0.492960010 N3 N 0.037868990 0.780810490 0.367122260 N4 N -0.070741000 0.667289610 0.244024570 N5 N 0.234427100 0.413140070 0.730396710 N6 N 0.125824880 0.299623350 0.607297170 O1 O -0.055174120 0.884225130 0.277387890 O2 O -0.167750650 0.766549790 0.149777610 O3 O 0.229953460 0.350843600 0.804401990 O4 O 0.117395770 0.233147180 0.676804190 O5 O 0.464589260 0.321485820 0.510967780 O6 O 0.577179360 0.439152070 0.638593030 H1 H 0.289851870 0.599044700 0.617851690 H2 H 0.410399140 0.560824220 0.645630840 H3 H 0.211419280 0.352826320 0.420090500 H4 H 0.286499620 0.529257740 0.704861220 H5 H 0.098908850 0.399452340 0.401421390 H6 H 0.184708400 0.719658110 0.516732410 H7 H 0.087516650 0.321263130 0.479313860 H8 H -0.014283850 0.511665930 0.291191150 H9 H 0.274862220 0.455010460 0.776785980 H10 H 0.085298820 0.256852320 0.561911790 H11 H -0.111893100 0.625682600 0.197489620 H12 H 0.077687070 0.823838590 0.412367360 H13 H 0.514919810 0.516113140 0.662098210 H14 H 0.325345620 0.317962330 0.447214690 #END data_TH5_01491 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.8036 _cell_length_b 18.8156 _cell_length_c 14.2728 _cell_angle_alpha 90.0 _cell_angle_beta 96.3794 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.084202450 0.173346480 0.725488070 C2 C -0.150972510 0.349486920 0.781672340 C3 C 0.312214540 0.174208040 0.806578570 C4 C 0.392170400 0.175119070 0.890887290 C5 C -0.046958450 0.239222590 0.824357260 C6 C 0.342899600 0.176047400 0.977689060 C7 C -0.101706390 0.348557920 0.694869810 C8 C 0.213621820 0.176067900 0.980272790 C9 C 0.002729030 0.108689720 0.739825920 C10 C -0.024573740 0.292494580 0.672905970 C11 C -0.006985070 0.175065270 0.886133210 C12 C 0.135379430 0.175168260 0.896729070 C13 C -0.100795750 -0.002430960 0.701446980 C14 C 0.184739350 0.174236790 0.809770440 C15 C -0.023953850 0.053135700 0.677394220 C16 C 0.002399350 0.238292630 0.737398820 C17 C -0.123162160 0.294352940 0.846604910 C18 C -0.122557930 0.054996170 0.851081480 C19 C -0.046635080 0.109620650 0.826783160 C20 C -0.150073890 -0.001500690 0.788245320 C21 C -0.259077680 -0.116000210 0.752752790 C22 C -0.205099180 -0.117017980 0.657667480 C23 C -0.206639360 0.462165270 0.646799560 C24 C -0.260599970 0.463186390 0.741893230 C25 C 0.554409290 0.177022000 1.065364420 C26 C 0.608383380 0.176010800 0.970276140 N1 N 0.521332290 0.175142680 0.891646800 N2 N 0.425888880 0.176942270 1.059793690 N3 N -0.130610720 -0.059679260 0.641113740 N4 N -0.226073760 -0.057875680 0.809253810 N5 N -0.131823650 0.404498510 0.632413940 N6 N -0.227267600 0.406294990 0.800558340 O1 O -0.226657800 -0.164738230 0.601691490 O2 O -0.325587770 -0.162878550 0.776000080 O3 O -0.228473000 0.508663540 0.589044240 O4 O -0.327376920 0.510539590 0.763367930 O5 O 0.620231550 0.177847780 1.139466500 O6 O 0.719173460 0.176001480 0.965156450 H1 H 0.122511220 0.172625560 0.657992380 H2 H 0.351310270 0.173491170 0.739757900 H3 H 0.176437050 0.176792060 1.047839890 H4 H 0.013087870 0.292284720 0.605516030 H5 H -0.045299280 0.175790830 0.953626700 H6 H 0.013716470 0.051904020 0.610025650 H7 H -0.161783920 0.295578660 0.913601800 H8 H -0.161182480 0.055205450 0.918095380 H9 H -0.096939910 0.404555570 0.569447010 H10 H -0.263529160 0.407695960 0.862961180 H11 H -0.262340290 -0.057942340 0.871680860 H12 H -0.095718750 -0.061084790 0.578175840 H13 H 0.558287450 0.174489120 0.829501530 H14 H 0.391685730 0.177621070 1.123013640 #END data_TH5_01492 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.724 _cell_length_b 17.5894 _cell_length_c 35.7718 _cell_angle_alpha 90.0 _cell_angle_beta 55.4779 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.392139630 0.746572050 0.590557240 C2 C 0.378149070 0.963492870 0.538778310 C3 C 0.230109700 0.672842380 0.642667280 C4 C 0.149096150 0.638510560 0.647530540 C5 C 0.377827030 0.826739230 0.538771160 C6 C 0.138947690 0.638593260 0.611227050 C7 C 0.388300940 0.963410950 0.575080390 C8 C 0.209800410 0.673009810 0.570022950 C9 C 0.475808160 0.706479460 0.548420530 C10 C 0.393221830 0.894414140 0.593265000 C11 C 0.373358020 0.746726150 0.523369600 C12 C 0.289526720 0.706766910 0.565514590 C13 C 0.626104100 0.637942370 0.502724800 C14 C 0.299694500 0.706682710 0.601883410 C15 C 0.555392440 0.672458820 0.543920630 C16 C 0.387994870 0.826656960 0.575139560 C17 C 0.372909160 0.894578270 0.520620550 C18 C 0.535092010 0.672631010 0.471274540 C19 C 0.465643700 0.706564530 0.512050620 C20 C 0.615959850 0.638029390 0.466420240 C21 C 0.770398580 0.567380300 0.417621490 C22 C 0.781512910 0.567287380 0.457391080 C23 C 0.389129810 1.104370830 0.576780190 C24 C 0.377999660 1.104460690 0.537014870 C25 C -0.016775570 0.568346840 0.656584670 C26 C -0.005662030 0.568261660 0.696354920 N1 N 0.076854920 0.603625040 0.687897420 N2 N 0.057194560 0.603786190 0.617573140 N3 N 0.707702810 0.602860950 0.496390470 N4 N 0.688053550 0.603032180 0.426062490 N5 N 0.393217000 1.033291050 0.592077350 N6 N 0.373560150 1.033449890 0.521752870 O1 O 0.850116000 0.538077200 0.454521850 O2 O 0.829733130 0.538235900 0.381622800 O3 O 0.393920540 1.162539060 0.593327650 O4 O 0.373505500 1.162703410 0.520436430 O5 O -0.085519190 0.539393940 0.659466080 O6 O -0.065151530 0.539244610 0.732371930 H1 H 0.400032200 0.746509550 0.618785370 H2 H 0.237274140 0.672462440 0.670979780 H3 H 0.201249530 0.672761060 0.542131010 H4 H 0.401078570 0.894980800 0.621367810 H5 H 0.365466230 0.746794770 0.495141240 H6 H 0.563937190 0.672075960 0.571814170 H7 H 0.365056330 0.895272010 0.492517170 H8 H 0.527931730 0.672383980 0.442960400 H9 H 0.400554570 1.034136740 0.618290880 H10 H 0.366228070 1.034413120 0.495538600 H11 H 0.681722110 0.602637380 0.399543710 H12 H 0.716028150 0.602348920 0.522303470 H13 H 0.083177840 0.603123620 0.714418340 H14 H 0.048864970 0.603395900 0.591660940 #END data_TH5_01493 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.1924 _cell_length_b 20.5851 _cell_length_c 17.2223 _cell_angle_alpha 90.0 _cell_angle_beta 84.1933 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.589182150 0.232277590 0.840610740 C2 C 0.577027700 0.411594070 0.712669220 C3 C 0.377512340 0.218128540 0.962684660 C4 C 0.212348960 0.215627950 0.993022910 C5 C 0.473032820 0.305358320 0.748683650 C6 C 0.088291900 0.223260200 0.943359040 C7 C 0.701087650 0.403961560 0.762330280 C8 C 0.129268440 0.233402990 0.863305630 C9 C 0.595391960 0.180677110 0.776551550 C10 C 0.710801220 0.346570800 0.805371900 C11 C 0.359588650 0.246403440 0.748696430 C12 C 0.292587820 0.235807020 0.833850570 C13 C 0.695868200 0.087006650 0.703073190 C14 C 0.416869070 0.228159650 0.883603990 C15 C 0.707237430 0.130421780 0.764959830 C16 C 0.597314470 0.297712480 0.798435980 C17 C 0.462548160 0.361843730 0.705994200 C18 C 0.459008810 0.145697440 0.665575470 C19 C 0.471114460 0.188324260 0.726795780 C20 C 0.571819260 0.094641110 0.653405890 C21 C 0.669568850 -0.001557970 0.575348250 C22 C 0.805462760 -0.009919780 0.629754970 C23 C 0.814112520 0.513104810 0.727518130 C24 C 0.678198720 0.521468550 0.673121090 C25 C -0.128328530 0.210719580 1.053825220 C26 C 0.007571620 0.202363930 1.108230990 N1 N 0.165971390 0.205648340 1.072260260 N2 N -0.074344450 0.220434140 0.976055300 N3 N 0.805421260 0.035535500 0.688802250 N4 N 0.565123350 0.050326200 0.592587430 N5 N 0.812329520 0.454704440 0.767163970 N6 N 0.572018010 0.469487390 0.670958720 O1 O 0.904881770 -0.053274540 0.621163130 O2 O 0.655755940 -0.037953050 0.521438520 O3 O 0.914965760 0.554834500 0.734817420 O4 O 0.665805960 0.570169280 0.635108140 O5 O -0.271940620 0.208890100 1.077756670 O6 O -0.022816770 0.193579720 1.177491170 H1 H 0.685648170 0.226343980 0.879226640 H2 H 0.472604690 0.212160580 1.001633170 H3 H 0.032293340 0.239254720 0.825365210 H4 H 0.807312840 0.341152790 0.843651080 H5 H 0.263128040 0.252341590 0.710078470 H6 H 0.803728140 0.124080620 0.803069730 H7 H 0.366994940 0.368240660 0.667382000 H8 H 0.363445690 0.151176820 0.626788810 H9 H 0.902609600 0.449894480 0.802784720 H10 H 0.483113410 0.475702310 0.634860170 H11 H 0.476205350 0.055216370 0.556236450 H12 H 0.895675370 0.029404490 0.724178430 H13 H 0.254202040 0.200063640 1.108851490 H14 H -0.165286270 0.225864740 0.940918340 #END data_TH5_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 12.3649 _cell_length_b 29.3253 _cell_length_c 16.5784 _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 0.417491670 0.135957820 0.122300090 C2 C 0.572233380 0.007759690 0.174204900 C3 C 0.250007680 0.134605420 0.027233230 C4 C 0.145072380 0.118487340 0.012897100 C5 C 0.429536410 0.062606520 0.191883440 C6 C 0.094979660 0.089581440 0.068929070 C7 C 0.622328420 0.036665700 0.118175550 C8 C 0.149770990 0.076762310 0.139354290 C9 C 0.405463220 0.157718470 0.205604750 C10 C 0.575471850 0.078802660 0.099017170 C11 C 0.324785490 0.082460780 0.225999530 C12 C 0.253320780 0.092825010 0.153027210 C13 C 0.421214810 0.215823860 0.307343390 C14 C 0.303503170 0.121783910 0.096894730 C15 C 0.438319330 0.200979690 0.228022900 C16 C 0.479720420 0.091564380 0.135751370 C17 C 0.475228510 0.020959430 0.211138370 C18 C 0.338093790 0.143137100 0.340147340 C19 C 0.355283540 0.128759830 0.261739290 C20 C 0.371129270 0.186917210 0.363377090 C21 C 0.385009850 0.245459090 0.470865290 C22 C 0.439879940 0.277124480 0.409483530 C23 C 0.771775660 -0.018512320 0.097343870 C24 C 0.716892600 -0.050180050 0.158717130 C25 C -0.070659320 0.084819560 -0.015043410 C26 C -0.015781160 0.116481970 -0.076427330 N1 N 0.087571630 0.130355600 -0.056332970 N2 N -0.009464460 0.074360340 0.052207430 N3 N 0.452759760 0.259089300 0.333076740 N4 N 0.355740210 0.203092020 0.441623210 N5 N 0.718734760 0.022154840 0.082909070 N6 N 0.621699260 -0.033838190 0.191450560 O1 O 0.469459110 0.315057000 0.427195870 O2 O 0.368859080 0.257013850 0.539710960 O3 O 0.855366200 -0.028671610 0.064288190 O4 O 0.754751230 -0.086724900 0.176785750 O5 O -0.160915490 0.070223010 -0.025261430 O6 O -0.060312060 0.128260800 -0.137790590 H1 H 0.456445020 0.158433780 0.078731860 H2 H 0.288054390 0.156967760 -0.016527020 H3 H 0.110264980 0.054370280 0.182340850 H4 H 0.614906370 0.100925680 0.055560820 H5 H 0.285838940 0.059982530 0.269567440 H6 H 0.477163830 0.223624240 0.185114770 H7 H 0.437109300 -0.001669130 0.254432940 H8 H 0.299396270 0.121027430 0.383991940 H9 H 0.755856660 0.042666760 0.042334360 H10 H 0.586465060 -0.055075680 0.231792930 H11 H 0.319671670 0.182603760 0.482760160 H12 H 0.489040280 0.280347750 0.293288480 H13 H 0.122701550 0.151202160 -0.097358390 H14 H -0.046687520 0.053463480 0.092110700 #END data_TH5_01495 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 11.2476 _cell_length_b 26.1924 _cell_length_c 24.4399 _cell_angle_alpha 90.0 _cell_angle_beta 74.7516 _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 0.490012920 1.177295130 0.902819000 C2 C 0.316877760 1.029519660 0.917514560 C3 C 0.554016350 1.211885210 0.990777550 C4 C 0.624433600 1.204950520 1.029734510 C5 C 0.494278510 1.083977890 0.904770470 C6 C 0.700206830 1.161888140 1.025865040 C7 C 0.241104860 1.072581260 0.921382030 C8 C 0.705639070 1.125714750 0.983035790 C9 C 0.588236910 1.173938690 0.846242640 C10 C 0.292593510 1.121614850 0.916895280 C11 C 0.630246490 1.097598390 0.895657600 C12 C 0.635832220 1.132855090 0.944763990 C13 C 0.701143350 1.199385420 0.752387790 C14 C 0.559923950 1.175995840 0.948639770 C15 C 0.606321970 1.208088380 0.801648730 C16 C 0.418368520 1.127117440 0.908646300 C17 C 0.444222190 1.035444520 0.909154890 C18 C 0.757938110 1.121916930 0.793902480 C19 C 0.664144750 1.130797460 0.842365010 C20 C 0.776911250 1.156321490 0.748516320 C21 C 0.896846110 1.180538710 0.651595790 C22 C 0.813842750 1.227712430 0.655836040 C23 C 0.054699760 1.018461630 0.934686810 C24 C 0.137705610 0.971288740 0.930455320 C25 C 0.770219650 1.189710910 1.109285160 C26 C 0.687205340 1.236882020 1.113526700 N1 N 0.621864890 1.239948740 1.073014190 N2 N 0.768646280 1.156530800 1.065519430 N3 N 0.723330510 1.232594000 0.706219160 N4 N 0.870101270 1.149171530 0.698718800 N5 N 0.114935010 1.064895490 0.929708520 N6 N 0.261718260 0.981479390 0.922211710 O1 O 0.827294830 1.258210090 0.617656890 O2 O 0.979462280 1.171740450 0.609888300 O3 O -0.055350980 1.014916610 0.941859890 O4 O 0.096807850 0.928443000 0.934110030 O5 O 0.832190000 1.182390570 1.142049660 O6 O 0.680003640 1.268859060 1.149828530 H1 H 0.431091720 1.210778480 0.905827140 H2 H 0.495659530 1.245354300 0.994145090 H3 H 0.764590510 1.092513000 0.980414820 H4 H 0.233119140 1.154698340 0.919949820 H5 H 0.689159880 1.064112600 0.892649590 H6 H 0.548188680 1.241541940 0.804213600 H7 H 0.502062390 1.001858710 0.906217170 H8 H 0.817108920 1.088697550 0.790473270 H9 H 0.059044000 1.095631200 0.932583070 H10 H 0.315263800 0.950022800 0.919504910 H11 H 0.925567770 1.118243880 0.695301990 H12 H 0.669357840 1.263858760 0.708391210 H13 H 0.567559500 1.271233620 1.076351300 H14 H 0.823788720 1.125625610 1.063264590 #END data_TH5_01496 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 31.5593 _cell_length_b 10.8894 _cell_length_c 17.3716 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.112280820 0.707366320 0.843398280 C2 C 0.228026070 0.535859420 0.918535860 C3 C 0.109004350 0.946150420 0.846236800 C4 C 0.125900620 1.057675360 0.820220830 C5 C 0.185971360 0.644320010 0.825186560 C6 C 0.160293470 1.057967990 0.769154120 C7 C 0.193633330 0.535562300 0.969601530 C8 C 0.177826790 0.946736390 0.744051950 C9 C 0.102617860 0.641656580 0.767646360 C10 C 0.155197530 0.590106050 0.948116480 C11 C 0.175932570 0.707906690 0.748888800 C12 C 0.160957390 0.837083370 0.770016690 C13 C 0.061205100 0.529165300 0.675226260 C14 C 0.126501830 0.836790210 0.821174480 C15 C 0.064888420 0.585744020 0.747363930 C16 C 0.151516700 0.644025150 0.876345110 C17 C 0.224020350 0.590698050 0.845928850 C18 C 0.133710340 0.586316660 0.645180920 C19 C 0.137073320 0.641945360 0.716488040 C20 C 0.095598560 0.529449890 0.624161490 C21 C 0.054519940 0.413524090 0.526504920 C22 C 0.016843890 0.413208490 0.582445310 C23 C 0.235370110 0.423724640 1.068208090 C24 C 0.273047800 0.424060020 1.012269660 C25 C 0.161291500 1.285665870 0.765799460 C26 C 0.123617580 1.285345160 0.821745950 N1 N 0.109464960 1.170469290 0.843691730 N2 N 0.176088990 1.171036990 0.744769760 N3 N 0.023900490 0.471519360 0.651926430 N4 N 0.090526420 0.472066690 0.553007520 N5 N 0.199035530 0.479971030 1.041232710 N6 N 0.265657640 0.480536890 0.942309300 O1 O -0.016489670 0.365198300 0.566430400 O2 O 0.052572140 0.365796120 0.463880650 O3 O 0.237584790 0.377398150 1.131215660 O4 O 0.306654310 0.378026650 1.028676830 O5 O 0.176727270 1.379813590 0.742132270 O6 O 0.107668580 1.379225820 0.844696060 H1 H 0.085538280 0.707135810 0.883107090 H2 H 0.082376880 0.946940500 0.885761690 H3 H 0.204448130 0.947980760 0.704517980 H4 H 0.128768020 0.589380060 0.988077980 H5 H 0.202676880 0.708131530 0.709183920 H6 H 0.038073300 0.585005810 0.786468460 H7 H 0.250837630 0.590423250 0.806826920 H8 H 0.160144170 0.586017590 0.605226490 H9 H 0.174477130 0.479033890 1.078725080 H10 H 0.290772550 0.480037890 0.906050690 H11 H 0.115087660 0.471531650 0.515518010 H12 H -0.001209790 0.470560250 0.688192130 H13 H 0.084628780 1.171722310 0.880571740 H14 H 0.200921910 1.172714150 0.707889070 #END data_TH5_01497 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 15.8161 _cell_length_b 7.4153 _cell_length_c 28.7879 _cell_angle_alpha 90.0 _cell_angle_beta 121.481 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.834963230 0.957031940 0.555041750 C2 C 1.046285330 0.543525110 0.580793770 C3 C 0.659378960 0.934603750 0.467613790 C4 C 0.572163310 0.834228390 0.437035920 C5 C 0.904023320 0.653277410 0.581687220 C6 C 0.562210620 0.666368270 0.456085850 C7 C 1.056240860 0.711384960 0.561745880 C8 C 0.639464150 0.598705750 0.505732590 C9 C 0.842958980 0.969094620 0.610211350 C10 C 0.989493600 0.850822010 0.552651880 C11 C 0.816544890 0.646369570 0.590297980 C12 C 0.725290610 0.698651160 0.535652500 C13 C 0.863848830 1.111264660 0.690669640 C14 C 0.735260460 0.866816360 0.516568650 C15 C 0.858290080 1.123516900 0.640572640 C16 C 0.913995180 0.821439480 0.562603630 C17 C 0.969573170 0.514920090 0.590769600 C18 C 0.838385720 0.787624010 0.678695540 C19 C 0.832992030 0.800930300 0.629296990 C20 C 0.853903230 0.943404320 0.709721670 C21 C 0.874958610 1.082094470 0.793543650 C22 C 0.885857150 1.265977370 0.772673880 C23 C 1.203361830 0.606122760 0.559945000 C24 C 1.192450370 0.422230970 0.580806730 C25 C 0.393639650 0.624896900 0.374988710 C26 C 0.404545770 0.808774860 0.354118210 N1 N 0.493449770 0.896289660 0.387435640 N2 N 0.474170200 0.571120570 0.424337160 N3 N 0.879193700 1.262683580 0.722868890 N4 N 0.859931370 0.937511440 0.759776430 N5 N 1.133635380 0.733846800 0.552372340 N6 N 1.114355650 0.408685210 0.589275200 O1 O 0.899291530 1.403149560 0.798218230 O2 O 0.879295690 1.066076990 0.836469940 O3 O 1.268466390 0.635959950 0.550893070 O4 O 1.248456540 0.298856200 0.589128830 O5 O 0.319698590 0.534459890 0.349813710 O6 O 0.339695060 0.871525130 0.311552470 H1 H 0.842704870 1.087554570 0.540229800 H2 H 0.666331480 1.064398500 0.452501840 H3 H 0.631009050 0.468613190 0.520112140 H4 H 0.997853650 0.980256180 0.537900820 H5 H 0.808810080 0.515842480 0.605110300 H6 H 0.866085310 1.254114550 0.626194600 H7 H 0.962524850 0.384473490 0.605513150 H8 H 0.830784460 0.658336150 0.693814520 H9 H 1.141768600 0.854339910 0.538613740 H10 H 1.108104920 0.286739140 0.603022920 H11 H 0.852883020 0.817238520 0.774066590 H12 H 0.886521750 1.384842480 0.709645820 H13 H 0.499561900 1.017279080 0.373147790 H14 H 0.465902200 0.449685460 0.437564850 #END data_TH5_01498 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.2686 _cell_length_b 18.9256 _cell_length_c 22.0155 _cell_angle_alpha 90.0 _cell_angle_beta 64.1004 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.203430450 0.760456230 0.944878990 C2 C -0.140109440 0.918741260 0.897901580 C3 C 0.178991840 0.760310300 1.066403510 C4 C 0.054543240 0.754579010 1.135931820 C5 C -0.113378730 0.809367720 0.949133240 C6 C -0.156531070 0.743982810 1.159923160 C7 C 0.070963780 0.929336720 0.873908140 C8 C -0.243378050 0.739109010 1.114411530 C9 C 0.151422060 0.692449960 0.918252140 C10 C 0.190189190 0.879496270 0.887721790 C11 C -0.187208670 0.740846350 0.989279600 C12 C -0.119437270 0.744826530 1.045871610 C13 C 0.215439500 0.583953530 0.855376940 C14 C 0.092019170 0.755440450 1.021836850 C15 C 0.288708490 0.643959860 0.875085320 C16 C 0.098075290 0.819983020 0.925097900 C17 C -0.232187100 0.858293140 0.935733540 C18 C -0.133654470 0.622759550 0.923085920 C19 C -0.060033890 0.681835520 0.942284660 C20 C 0.004366790 0.573359350 0.879364100 C21 C 0.060474540 0.461025410 0.815683700 C22 C 0.291695770 0.472632200 0.789404880 C23 C 0.053296260 1.042565560 0.819963500 C24 C -0.177932520 1.030961770 0.846253020 C25 C -0.205047440 0.742620320 1.278653790 C26 C 0.026174230 0.754233730 1.252372340 N1 N 0.134379970 0.759116330 1.183012460 N2 N -0.274499860 0.738591330 1.229487360 N3 N 0.347170000 0.533452300 0.811980420 N4 N -0.061709860 0.512931280 0.858445200 N5 N 0.156100800 0.990216500 0.836483800 N6 N -0.252772810 0.969688700 0.882957110 O1 O 0.415339490 0.431292070 0.751688200 O2 O -0.008514080 0.410009580 0.799869760 O3 O 0.138166530 1.093939650 0.787203610 O4 O -0.285709210 1.072672460 0.835402860 O5 O -0.317248810 0.737448880 1.338155530 O6 O 0.106609340 0.758745100 1.289978440 H1 H 0.367555940 0.768696470 0.926222510 H2 H 0.342214920 0.768506670 1.048356610 H3 H -0.406944220 0.730903950 1.133509070 H4 H 0.353458570 0.888203450 0.868914190 H5 H -0.351335110 0.732610720 1.007933340 H6 H 0.452397700 0.651661500 0.856227040 H7 H -0.395704370 0.850593540 0.954068550 H8 H -0.296752540 0.614059770 0.941364340 H9 H 0.308347840 0.998589890 0.818815800 H10 H -0.405375490 0.962761440 0.899946930 H11 H -0.213707170 0.504559880 0.875352790 H12 H 0.500018470 0.540386440 0.794237610 H13 H 0.286551530 0.766773330 1.166444280 H14 H -0.427171570 0.730936360 1.247569380 #END data_TH5_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 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 11.9596 _cell_length_b 27.1398 _cell_length_c 25.4286 _cell_angle_alpha 90.0 _cell_angle_beta 55.2652 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.249830660 1.069908560 0.069188230 C2 C 0.232791410 1.186741170 0.188088450 C3 C 0.024294310 1.023742200 0.108419170 C4 C -0.109764150 1.026512320 0.125823520 C5 C 0.195022830 1.153878470 0.111578420 C6 C -0.163653670 1.071885320 0.124137280 C7 C 0.286685090 1.141369340 0.189773370 C8 C -0.083542650 1.114535740 0.105046920 C9 C 0.329207450 1.093061050 0.002509700 C10 C 0.294638030 1.102067120 0.152039990 C11 C 0.150097110 1.153881490 0.066067910 C12 C 0.048665800 1.111471880 0.087950300 C13 C 0.503857160 1.099758670 -0.110176390 C14 C 0.102653580 1.066016680 0.089638340 C15 C 0.442737660 1.073691840 -0.052512480 C16 C 0.249010800 1.108424210 0.113267440 C17 C 0.186794660 1.192860690 0.148667350 C18 C 0.334914350 1.164486780 -0.055886290 C19 C 0.275224060 1.138517060 0.000820500 C20 C 0.449974470 1.145133120 -0.111862250 C21 C 0.627465340 1.154157610 -0.228095150 C22 C 0.686494420 1.104452680 -0.226247880 C23 C 0.328166780 1.173123570 0.268706950 C24 C 0.269115990 1.222825960 0.266865670 C25 C -0.385144800 1.033291030 0.161375850 C26 C -0.326114190 0.983587340 0.163227900 N1 N -0.193095220 0.985034740 0.145121420 N2 N -0.297487960 1.072928310 0.141856210 N3 N 0.618421920 1.081900600 -0.166997940 N4 N 0.514045870 1.169798720 -0.170263050 N5 N 0.331222000 1.136932360 0.229679960 N6 N 0.226834070 1.224824900 0.226411860 O1 O 0.785438630 1.086581230 -0.273439870 O2 O 0.677217220 1.177691370 -0.276828120 O3 O 0.368846930 1.166427190 0.302027360 O4 O 0.260583660 1.257536060 0.298657830 O5 O -0.500142360 1.037168150 0.176031300 O6 O -0.391935690 0.946055310 0.179432700 H1 H 0.291735900 1.034628450 0.070499700 H2 H 0.065034420 0.988436420 0.109889070 H3 H -0.126238300 1.149477180 0.103909610 H4 H 0.336527270 1.067095280 0.153698480 H5 H 0.108194540 1.189163180 0.064759470 H6 H 0.485253090 1.038597640 -0.051726200 H7 H 0.145254380 1.228135980 0.147713500 H8 H 0.294008440 1.199642630 -0.057709710 H9 H 0.370395900 1.104386110 0.231400710 H10 H 0.188160840 1.257806580 0.225702450 H11 H 0.476289550 1.202608130 -0.172228160 H12 H 0.658496340 1.049180090 -0.166526340 H13 H -0.155594420 0.952008690 0.146588330 H14 H -0.337814100 1.105431430 0.140880870 #END data_TH5_01500 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 43.5371 _cell_length_b 7.2715 _cell_length_c 20.1733 _cell_angle_alpha 90.0 _cell_angle_beta 117.9951 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.129766770 0.201086450 0.819971800 C2 C 0.121051080 0.270407850 1.022434450 C3 C 0.072312240 0.176854290 0.694075830 C4 C 0.040890680 0.259410170 0.643434180 C5 C 0.118776660 0.384414930 0.908281060 C6 C 0.032260060 0.434681650 0.658501460 C7 C 0.129682850 0.095139030 1.007369310 C8 C 0.055041420 0.527577780 0.724227070 C9 C 0.156241970 0.348115720 0.827101700 C10 C 0.132859530 0.064814150 0.942260610 C11 C 0.113794060 0.525463830 0.847858100 C12 C 0.085999100 0.445090020 0.773906190 C13 C 0.207725490 0.472349700 0.828386760 C14 C 0.094645630 0.269503280 0.758810900 C15 C 0.186080770 0.322060690 0.820202670 C16 C 0.127423180 0.208828400 0.893187590 C17 C 0.115587340 0.415544020 0.972408330 C18 C 0.168813250 0.672779920 0.850360880 C19 C 0.147596600 0.523703600 0.842199030 C20 C 0.199096430 0.647618570 0.843459200 C21 C 0.251757660 0.783880950 0.845480490 C22 C 0.261211050 0.591880160 0.828971960 C23 C 0.132438900 -0.030571210 1.124340390 C24 C 0.122979860 0.161427540 1.140840460 C25 C -0.023558150 0.432457020 0.540289760 C26 C -0.014104860 0.240447520 0.523787180 N1 N 0.017453850 0.172033790 0.577383030 N2 N 0.000734710 0.511556660 0.606570620 N3 N 0.238094400 0.453658560 0.821974110 N4 N 0.221379270 0.793179520 0.851174590 N5 N 0.134886000 -0.045193850 1.058680560 N6 N 0.118168170 0.294328550 1.087867170 O1 O 0.287064790 0.564712190 0.822636130 O2 O 0.269732340 0.916675400 0.852884760 O3 O 0.137351330 -0.158998250 1.166067470 O4 O 0.120007470 0.192954760 1.196309240 O5 O -0.050378630 0.508047460 0.498066490 O6 O -0.033051080 0.156059660 0.467818720 H1 H 0.136478200 0.064799460 0.808257950 H2 H 0.078746370 0.041131000 0.681879880 H3 H 0.048112430 0.663207540 0.735359790 H4 H 0.139550760 -0.071389780 0.931123200 H5 H 0.107082990 0.661746060 0.859577350 H6 H 0.192997670 0.186954400 0.808540810 H7 H 0.108917370 0.550699240 0.984598390 H8 H 0.162370660 0.809027910 0.862035620 H9 H 0.141135870 -0.172513140 1.048558610 H10 H 0.111948760 0.420142520 1.099499790 H11 H 0.215488410 0.920571390 0.862063700 H12 H 0.244668350 0.327910780 0.811103860 H13 H 0.023327580 0.045385160 0.565743210 H14 H -0.005854950 0.638054790 0.616686760 #END data_TH5_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 18.676 _cell_length_b 11.0374 _cell_length_c 17.288 _cell_angle_alpha 90.0 _cell_angle_beta 60.4917 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.778061270 0.290079940 0.271044750 C2 C 0.684122140 -0.055353950 0.395711130 C3 C 0.694838360 0.406266300 0.210248320 C4 C 0.620298610 0.460458760 0.228431390 C5 C 0.683344680 0.162572680 0.395277320 C6 C 0.553602590 0.460498700 0.315330880 C7 C 0.750819390 -0.055395070 0.308813680 C8 C 0.561375790 0.406343090 0.384137410 C9 C 0.797114930 0.354744010 0.337017390 C10 C 0.783841210 0.054470190 0.265058290 C11 C 0.654625940 0.290152190 0.431871330 C12 C 0.635162590 0.353056470 0.365606800 C13 C 0.877974180 0.465160150 0.386790710 C14 C 0.701979680 0.353018650 0.278550550 C15 C 0.870552870 0.409466070 0.318237850 C16 C 0.750161200 0.162531790 0.308221990 C17 C 0.650375040 0.054552220 0.438948840 C18 C 0.737096530 0.409535350 0.492127770 C19 C 0.730299500 0.354780490 0.424074940 C20 C 0.811280760 0.465193220 0.473691170 C21 C 0.891502840 0.579019830 0.529060750 C22 C 0.964563580 0.578979770 0.433865580 C23 C 0.754754160 -0.280032530 0.305201030 C24 C 0.681684040 -0.279987700 0.400392160 C25 C 0.466278310 0.571215360 0.267731060 C26 C 0.539339310 0.571162980 0.172534700 N1 N 0.609817430 0.515358720 0.162046940 N2 N 0.480617550 0.515434550 0.330382410 N3 N 0.950596110 0.521596530 0.371478490 N4 N 0.821401760 0.521656390 0.539818440 N5 N 0.782437660 -0.166834370 0.268358300 N6 N 0.653241030 -0.166754820 0.436692930 O1 O 1.029438270 0.625959490 0.415363370 O2 O 0.895505280 0.626051360 0.589863020 O3 O 0.785509210 -0.372805800 0.265772940 O4 O 0.651555870 -0.372723170 0.440266340 O5 O 0.401093040 0.616922530 0.286015150 O6 O 0.535021240 0.616815570 0.111505470 H1 H 0.829922960 0.290046050 0.203474650 H2 H 0.746093270 0.406733340 0.142748420 H3 H 0.509369400 0.406866880 0.451175140 H4 H 0.835473890 0.053434250 0.197791070 H5 H 0.602764680 0.290176370 0.499441700 H6 H 0.922553490 0.409948760 0.251196060 H7 H 0.598749480 0.053579650 0.506221190 H8 H 0.685841270 0.410067470 0.559627300 H9 H 0.830609330 -0.168305970 0.205611340 H10 H 0.605079590 -0.168165840 0.499447100 H11 H 0.773775310 0.522417460 0.602900900 H12 H 0.999295960 0.522296430 0.309055340 H13 H 0.657435670 0.516025770 0.098958990 H14 H 0.431911740 0.516172550 0.392801520 #END data_TH5_01502 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 13.8234 _cell_length_b 17.8394 _cell_length_c 21.3033 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.759824820 0.519854820 0.283790820 C2 C 1.008255240 0.578483330 0.395345340 C3 C 0.789742220 0.441906890 0.182354140 C4 C 0.825200290 0.375650590 0.155546010 C5 C 0.887671500 0.491243540 0.359425370 C6 C 0.865325530 0.319809350 0.193827640 C7 C 0.968128990 0.634325250 0.357065990 C8 C 0.870037360 0.330167010 0.258957040 C9 C 0.688413860 0.489598910 0.332367310 C10 C 0.887225030 0.618312260 0.319774570 C11 C 0.834086050 0.416509200 0.354639790 C12 C 0.834877610 0.395730550 0.285027030 C13 C 0.537365850 0.478364740 0.387637740 C14 C 0.794678040 0.451672060 0.246676290 C15 C 0.593464940 0.511952160 0.340624190 C16 C 0.847473930 0.547185750 0.321075610 C17 C 0.967520260 0.506568010 0.396376200 C18 C 0.673758150 0.400218490 0.417231630 C19 C 0.728612260 0.433658550 0.370719970 C20 C 0.577492200 0.422527440 0.425922350 C21 C 0.423672310 0.408328210 0.484679930 C22 C 0.379716680 0.469497500 0.442742240 C23 C 1.090533880 0.726869060 0.392310790 C24 C 1.134496780 0.665693670 0.434240560 C25 C 0.898691660 0.238844370 0.101682100 C26 C 0.854742980 0.300018980 0.059745600 N1 N 0.821995060 0.362978140 0.090998280 N2 N 0.899724710 0.254806510 0.165154490 N3 N 0.441319800 0.498810740 0.397938530 N4 N 0.519051960 0.390647470 0.472103160 N5 N 1.010997430 0.705068200 0.357511880 N6 N 1.088722180 0.596897050 0.431668260 O1 O 0.297101560 0.490217210 0.448782690 O2 O 0.377672060 0.378078120 0.525651380 O3 O 1.123546560 0.789466940 0.390157780 O4 O 1.204143090 0.677321860 0.467014420 O5 O 0.930010910 0.181038990 0.080347180 O6 O 0.849455970 0.293183740 0.003471140 H1 H 0.728625310 0.563276820 0.254025250 H2 H 0.758818520 0.484783190 0.152300720 H3 H 0.901240800 0.286590620 0.288170860 H4 H 0.856720540 0.661941200 0.290306030 H5 H 0.865290490 0.373091250 0.384407330 H6 H 0.561707170 0.555124930 0.311241950 H7 H 0.999135840 0.463742850 0.426176650 H8 H 0.704125520 0.356943610 0.447123010 H9 H 0.982816200 0.745971550 0.330109040 H10 H 1.118498100 0.557147300 0.459547360 H11 H 0.547025500 0.350248710 0.500113970 H12 H 0.411344140 0.539062610 0.370661120 H13 H 0.793234930 0.402804100 0.062748690 H14 H 0.928905840 0.213978840 0.192193650 #END data_TH5_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 7.25 _cell_length_b 34.11 _cell_length_c 12.4096 _cell_angle_alpha 90.0 _cell_angle_beta 103.1521 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.423816130 0.135112370 0.567651350 C2 C 0.405495040 0.013491300 0.657381720 C3 C 0.242296320 0.155379300 0.369676490 C4 C 0.068886780 0.157450440 0.291989080 C5 C 0.267899150 0.077812100 0.625391090 C6 C -0.096832240 0.143679620 0.319349870 C7 C 0.571215740 0.027261960 0.630025230 C8 C -0.089314010 0.127822200 0.424425150 C9 C 0.378063030 0.156511280 0.666622380 C10 C 0.584859410 0.066593500 0.600185740 C11 C 0.117118270 0.109626000 0.618289070 C12 C 0.082427010 0.125887730 0.500600070 C13 C 0.419941660 0.203035300 0.815899760 C14 C 0.248444920 0.139684180 0.473190570 C15 C 0.481691550 0.186462740 0.726944470 C16 C 0.433917460 0.091607510 0.597982480 C17 C 0.253238770 0.039037270 0.654931030 C18 C 0.150096250 0.158904550 0.781703060 C19 C 0.212048070 0.142714720 0.694035800 C20 C 0.254230870 0.189262900 0.843266010 C21 C 0.289630160 0.236576600 0.998408040 C22 C 0.471162950 0.251662700 0.968431960 C23 C 0.720819880 -0.038392450 0.661744270 C24 C 0.539270220 -0.053478790 0.691702790 C25 C -0.289663080 0.161337360 0.133840120 C26 C -0.108121430 0.176419890 0.103864560 N1 N 0.054815440 0.172988670 0.186509700 N2 N -0.266204560 0.146312160 0.239509880 N3 N 0.519076840 0.233281110 0.879383920 N4 N 0.198073780 0.206600810 0.932398950 N5 N 0.719138620 0.000822470 0.633574730 N6 N 0.398122400 -0.025852320 0.686577390 O1 O 0.564668190 0.277754030 1.019470840 O2 O 0.231881170 0.250104230 1.074407380 O3 O 0.854962870 -0.059487780 0.662914370 O4 O 0.522150020 -0.087143930 0.717818810 O5 O -0.441635360 0.162606740 0.069177510 O6 O -0.108841330 0.190251400 0.014224260 H1 H 0.552677360 0.145819460 0.546378330 H2 H 0.369753520 0.166122360 0.347663450 H3 H -0.218424040 0.117243320 0.444769440 H4 H 0.713776750 0.076956810 0.579152510 H5 H -0.011736270 0.098916100 0.639564350 H6 H 0.610163540 0.197338330 0.706447100 H7 H 0.125588860 0.028081100 0.676260500 H8 H 0.022012810 0.148456950 0.803575530 H9 H 0.839724300 0.010341520 0.614036350 H10 H 0.279355790 -0.036222210 0.706540740 H11 H 0.078681970 0.196965110 0.953147140 H12 H 0.639028460 0.243533020 0.860616220 H13 H 0.173301730 0.183045350 0.165544580 H14 H -0.387064790 0.136484520 0.258063960 #END data_TH5_01504 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 37.1675 _cell_length_b 7.899 _cell_length_c 21.9709 _cell_angle_alpha 90.0 _cell_angle_beta 68.9398 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.396342880 1.093177440 0.324267510 C2 C 0.393043300 1.147987040 0.521160690 C3 C 0.333055200 1.000603310 0.308484180 C4 C 0.294265090 1.035686080 0.319477530 C5 C 0.379540550 1.244933680 0.427795710 C6 C 0.276954270 1.181835550 0.353730910 C7 C 0.410355260 1.001841380 0.486907390 C8 C 0.298415070 1.293051920 0.377028410 C9 C 0.416077670 1.256069620 0.291288360 C10 C 0.412219020 0.977503700 0.422669360 C11 C 0.364305640 1.363658420 0.387661460 C12 C 0.336682860 1.257457730 0.365965030 C13 C 0.462333890 1.428499880 0.210149010 C14 C 0.354025180 1.111045850 0.331648590 C15 C 0.447665490 1.268470430 0.233933430 C16 C 0.396882940 1.098522020 0.393480870 C17 C 0.377576970 1.269956300 0.491213000 C18 C 0.413029260 1.560919320 0.302478130 C19 C 0.398736570 1.402483940 0.325604690 C20 C 0.445025050 1.574648980 0.244404210 C21 C 0.491891310 1.759224270 0.162368090 C22 C 0.510853260 1.599123890 0.124844240 C23 C 0.425091610 0.895088060 0.581538590 C24 C 0.406123610 1.055179700 0.619064400 C25 C 0.214541490 1.110969500 0.342805360 C26 C 0.233504050 0.950861340 0.305286620 N1 N 0.271829910 0.928599100 0.297195280 N2 N 0.238296130 1.211708290 0.363549620 N3 N 0.494101430 1.448107920 0.152598460 N4 N 0.460572430 1.731220430 0.218957420 N5 N 0.425362370 0.883863410 0.518608500 N6 N 0.391829900 1.166973730 0.584959740 O1 O 0.538446210 1.605768670 0.074665390 O2 O 0.503682620 1.899250170 0.143444700 O3 O 0.438740880 0.787210470 0.605653410 O4 O 0.403965830 1.080669110 0.674445500 O5 O 0.181209320 1.145498910 0.353264230 O6 O 0.215969240 0.851989640 0.284493020 H1 H 0.409803940 0.979535660 0.297633970 H2 H 0.346180960 0.887123580 0.281910480 H3 H 0.284739150 1.405837330 0.403489060 H4 H 0.425681380 0.863921580 0.396584520 H5 H 0.350845450 1.477296490 0.414299010 H6 H 0.461277480 1.156128070 0.207042450 H7 H 0.364239280 1.382647070 0.518158410 H8 H 0.399843620 1.674847730 0.328622420 H9 H 0.437954770 0.777689390 0.494489890 H10 H 0.379416360 1.271868250 0.610313440 H11 H 0.448378720 1.837902290 0.243154470 H12 H 0.506909180 1.343710120 0.127326280 H13 H 0.283932950 0.822546370 0.272387640 H14 H 0.225398600 1.316743200 0.388206070 #END data_TH5_01505 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 42.7958 _cell_length_b 11.001 _cell_length_c 24.3223 _cell_angle_alpha 90.0 _cell_angle_beta 46.1226 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.199709200 0.719718900 0.377740420 C2 C 0.091351650 0.889317220 0.428896490 C3 C 0.233643170 0.833163440 0.419818930 C4 C 0.227724850 0.882034950 0.479706130 C5 C 0.123165040 0.775536800 0.464289190 C6 C 0.187127000 0.874460550 0.554884350 C7 C 0.131948640 0.896888420 0.353718210 C8 C 0.152404780 0.818010270 0.570253630 C9 C 0.184396820 0.588776840 0.404481760 C10 C 0.168329360 0.843312760 0.333900520 C11 C 0.124573740 0.705701350 0.516873770 C12 C 0.158527950 0.770021450 0.510808000 C13 C 0.187635480 0.370568200 0.395713630 C14 C 0.199199430 0.777607360 0.435494060 C15 C 0.206304100 0.484385570 0.362542010 C16 C 0.163835650 0.783124080 0.388975480 C17 C 0.087090850 0.828159900 0.484338750 C18 C 0.125064830 0.469227310 0.512972180 C19 C 0.143724770 0.581188060 0.479795040 C20 C 0.147036460 0.362992980 0.470889610 C21 C 0.148476940 0.137717060 0.465373130 C22 C 0.192950720 0.146015540 0.383020120 C23 C 0.101054050 1.014502700 0.313713530 C24 C 0.056581760 1.006218350 0.396071120 C25 C 0.214627020 0.981780390 0.603972870 C26 C 0.259099510 0.990086350 0.521617210 N1 N 0.261349280 0.938989700 0.467048470 N2 N 0.182705700 0.924319420 0.612678730 N3 N 0.208333720 0.262559200 0.355970570 N4 N 0.129686500 0.247885250 0.501596900 N5 N 0.134686910 0.958606150 0.300431840 N6 N 0.056044500 0.943930570 0.446060450 O1 O 0.212870410 0.056600030 0.344955270 O2 O 0.131348790 0.041388150 0.495921590 O3 O 0.106021660 1.066355750 0.264367540 O4 O 0.024499400 1.051182140 0.415341690 O5 O 0.208253150 1.022814070 0.657064930 O6 O 0.289776190 1.038051100 0.506094780 H1 H 0.231276400 0.725608520 0.319283270 H2 H 0.265202020 0.839504030 0.361826530 H3 H 0.121109140 0.812630320 0.628652720 H4 H 0.199609560 0.849701550 0.275541870 H5 H 0.093005050 0.699815990 0.575329200 H6 H 0.237747290 0.489245110 0.304306780 H7 H 0.055517000 0.822818580 0.542371710 H8 H 0.093651470 0.462359100 0.571125650 H9 H 0.163792370 0.964821620 0.245908350 H10 H 0.026517640 0.939218610 0.500116450 H11 H 0.100391240 0.240968190 0.555826750 H12 H 0.237671860 0.266583640 0.301622960 H13 H 0.290853820 0.945168090 0.413051280 H14 H 0.153577870 0.919546600 0.667259850 #END data_TH5_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 18.1186 _cell_length_b 10.5652 _cell_length_c 33.0054 _cell_angle_alpha 90.0 _cell_angle_beta 25.745 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.242238820 0.743650230 0.247526390 C2 C 0.685112010 0.710010260 0.104347030 C3 C 0.044091630 0.937277370 0.357526920 C4 C 0.026377490 1.069219070 0.367147850 C5 C 0.531264860 0.801204440 0.124620020 C6 C 0.165842620 1.146957550 0.289313510 C7 C 0.545651390 0.632268820 0.182178470 C8 C 0.323168500 1.092835780 0.201777730 C9 C 0.312933430 0.721967350 0.169995000 C10 C 0.398204820 0.639306070 0.231396010 C11 C 0.500350840 0.887521210 0.103476640 C12 C 0.339539790 0.962527650 0.192903580 C13 C 0.332724440 0.628605140 0.093905270 C14 C 0.199821640 0.884648670 0.270878260 C15 C 0.253002120 0.636810440 0.171195320 C16 C 0.391550380 0.723324810 0.202593540 C17 C 0.677279970 0.794871740 0.075646870 C18 C 0.532086610 0.792355880 0.015442320 C19 C 0.452654990 0.799842850 0.092018130 C20 C 0.472196420 0.706336500 0.016068290 C21 C 0.499111300 0.613750770 -0.066000540 C22 C 0.346329530 0.528596180 0.019265190 C23 C 0.697721750 0.534608490 0.164911610 C24 C 0.850491870 0.619780660 0.079654260 C25 C -0.006400010 1.340847120 0.384909080 C26 C -0.159175150 1.255687390 0.470175010 N1 N -0.127707090 1.127122020 0.452875810 N2 N 0.142455670 1.277712520 0.302100980 N3 N 0.277425250 0.544413800 0.091511810 N4 N 0.547607740 0.694987940 -0.059271580 N5 N 0.559026950 0.549253350 0.208246950 N6 N 0.829186150 0.699840630 0.057472300 O1 O 0.291057760 0.453358280 0.022426990 O2 O 0.571103810 0.609471750 -0.133867080 O3 O 0.699631500 0.460324750 0.191756030 O4 O 0.979670390 0.616467570 0.035475440 O5 O -0.016616120 1.454849780 0.390401730 O6 O -0.296669520 1.298740340 0.546707780 H1 H 0.133797630 0.683200510 0.308047080 H2 H -0.064669360 0.877948790 0.418221720 H3 H 0.430330320 1.153863720 0.141970060 H4 H 0.290953770 0.578708680 0.291554560 H5 H 0.608799400 0.947966150 0.042954600 H6 H 0.145125950 0.576207610 0.231099760 H7 H 0.785950880 0.854628370 0.015300180 H8 H 0.640145500 0.852097170 -0.045162540 H9 H 0.459339010 0.492506380 0.264314720 H10 H 0.930911640 0.755381010 0.001134670 H11 H 0.648450400 0.750505370 -0.115982460 H12 H 0.176846220 0.487655410 0.147213830 H13 H -0.229562970 1.072207760 0.509723710 H14 H 0.242017460 1.335074240 0.246534390 #END data_TH5_01507 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 37.3205 _cell_length_b 12.9203 _cell_length_c 13.7139 _cell_angle_alpha 90.0 _cell_angle_beta 113.6306 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.392755110 0.421063950 0.599288970 C2 C 0.462584280 0.330971460 0.428401300 C3 C 0.351660850 0.589827860 0.538897380 C4 C 0.322204730 0.643782270 0.457140150 C5 C 0.401238350 0.346200960 0.446141800 C6 C 0.302983360 0.597545630 0.357087440 C7 C 0.481806000 0.377204190 0.528454570 C8 C 0.313198820 0.497307780 0.338686450 C9 C 0.371732840 0.320866540 0.604035050 C10 C 0.460503280 0.408048780 0.587525350 C11 C 0.357182240 0.335492490 0.414119640 C12 C 0.342305410 0.444608810 0.419819620 C13 C 0.349747390 0.183167750 0.684606960 C14 C 0.361560970 0.490928270 0.520053840 C15 C 0.370444450 0.275723340 0.694011070 C16 C 0.420494610 0.392519580 0.546374820 C17 C 0.422039020 0.315530710 0.387310520 C18 C 0.331985500 0.183195490 0.493805980 C19 C 0.352477800 0.274543680 0.503802110 C20 C 0.330528290 0.136926810 0.584556170 C21 C 0.306963240 -0.007165540 0.662922320 C22 C 0.328018120 0.043487470 0.772524200 C23 C 0.545941410 0.363648630 0.514861070 C24 C 0.524883980 0.313010450 0.405250770 C25 C 0.261524410 0.752952510 0.287545360 C26 C 0.282582900 0.803606040 0.397146850 N1 N 0.311101620 0.743622080 0.471898730 N2 N 0.273867590 0.654056780 0.278082460 N3 N 0.347521440 0.134456180 0.772727840 N4 N 0.310292410 0.044878570 0.578914710 N5 N 0.522168230 0.391060110 0.566219220 N6 N 0.484933770 0.301492880 0.372407020 O1 O 0.327438190 0.005996910 0.852510670 O2 O 0.288836650 -0.086845290 0.651596120 O3 O 0.580817310 0.378222410 0.552941600 O4 O 0.542215490 0.285407910 0.352006270 O5 O 0.236019620 0.796943940 0.215136670 O6 O 0.274625530 0.889802910 0.416048040 H1 H 0.407701990 0.457014700 0.677087530 H2 H 0.366358290 0.626322350 0.616060590 H3 H 0.298138720 0.462221070 0.260944980 H4 H 0.475665450 0.443771050 0.664894130 H5 H 0.342238150 0.299540320 0.336320630 H6 H 0.385221050 0.310885180 0.771832790 H7 H 0.407442150 0.279666660 0.309777840 H8 H 0.317007200 0.146765530 0.416727050 H9 H 0.536454980 0.424341100 0.638355480 H10 H 0.471458310 0.268008600 0.300035550 H11 H 0.296266410 0.010576460 0.507198660 H12 H 0.361257080 0.166931870 0.845513550 H13 H 0.324725340 0.778030510 0.543728560 H14 H 0.259727150 0.621683900 0.205413280 #END data_TH5_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 17.5678 _cell_length_b 12.3164 _cell_length_c 24.2939 _cell_angle_alpha 90.0 _cell_angle_beta 47.707 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.715246910 0.996708550 0.993112920 C2 C 0.977807930 0.890306230 0.958991090 C3 C 0.689852000 1.204903900 0.993109500 C4 C 0.729620130 1.303305190 0.954121570 C5 C 0.898909100 0.959615520 0.914995930 C6 C 0.825974160 1.305726540 0.881319400 C7 C 0.881454790 0.887880850 1.031792390 C8 C 0.882662000 1.209750000 0.847430000 C9 C 0.719739930 0.925461560 0.939460960 C10 C 0.793398780 0.921616750 1.046082380 C11 C 0.893571600 1.001188910 0.858376920 C12 C 0.842840690 1.112984810 0.886310490 C13 C 0.657640630 0.801974000 0.900533380 C14 C 0.746311550 1.110558760 0.959243720 C15 C 0.640770440 0.863032540 0.956567210 C16 C 0.802382010 0.957188360 0.987929020 C17 C 0.986210090 0.926467820 0.900400080 C18 C 0.833579630 0.867867120 0.810890000 C19 C 0.816269270 0.927883680 0.866527490 C20 C 0.753996050 0.804388770 0.827732490 C21 C 0.694492450 0.677225540 0.784198380 C22 C 0.588940330 0.674577210 0.863949220 C23 C 0.958269740 0.816301390 1.080546860 C24 C 1.063823740 0.818967780 1.000795800 C25 C 0.813292070 1.504524140 0.872640670 C26 C 0.707743530 1.501872820 0.952394870 N1 N 0.675898500 1.400716110 0.985652150 N2 N 0.862549900 1.405407610 0.844625080 N3 N 0.580697300 0.737706880 0.914777360 N4 N 0.767353670 0.742381560 0.773751660 N5 N 0.876690580 0.851310270 1.088364500 N6 N 1.063338010 0.855999420 0.947337930 O1 O 0.518504400 0.620914090 0.880628750 O2 O 0.711987160 0.625784220 0.734434380 O3 O 0.947914860 0.785669670 1.132463300 O4 O 1.141410380 0.790570380 0.986270700 O5 O 0.850137780 1.587672070 0.837276400 O6 O 0.656657470 1.582813660 0.983479600 H1 H 0.640325590 0.994823400 1.049722230 H2 H 0.615185140 1.203916090 1.049441900 H3 H 0.957173790 1.212512890 0.791050700 H4 H 0.719174980 0.919423450 1.102641590 H5 H 0.968496340 1.003070180 0.801769470 H6 H 0.565894410 0.860594710 1.012744240 H7 H 1.061161780 0.928021270 0.844245570 H8 H 0.907883670 0.869166780 0.754355450 H9 H 0.807632410 0.849095540 1.141227140 H10 H 1.133440770 0.857295990 0.895056230 H11 H 0.836521420 0.743310810 0.720921220 H12 H 0.510706040 0.735138250 0.967092970 H13 H 0.606214090 1.400247850 1.038195420 H14 H 0.932020400 1.408435830 0.792019820 #END data_TH5_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 36.3261 _cell_length_b 11.0706 _cell_length_c 29.7337 _cell_angle_alpha 90.0 _cell_angle_beta 47.2727 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.414401340 0.991524380 0.332560800 C2 C 0.472382410 1.022088310 0.419136490 C3 C 0.441427990 0.804013590 0.263253980 C4 C 0.442318510 0.677913990 0.258528640 C5 C 0.416116550 0.937858750 0.410902970 C6 C 0.420431660 0.605758040 0.310065060 C7 C 0.494268160 1.094247190 0.367601950 C8 C 0.397632840 0.659626020 0.366380060 C9 C 0.358440870 1.016111290 0.385024170 C10 C 0.476862790 1.087924900 0.337630430 C11 C 0.373895240 0.857985010 0.427940370 C12 C 0.396923480 0.784148210 0.370638480 C13 C 0.278694220 1.110390650 0.437331040 C14 C 0.418849010 0.856434620 0.319009180 C15 C 0.329850230 1.098931390 0.385184100 C16 C 0.438042600 1.010145770 0.359274360 C17 C 0.433066710 0.943530430 0.440756620 C18 C 0.286054610 0.954556230 0.488312470 C19 C 0.336514510 0.943828270 0.436654860 C20 C 0.256807820 1.038241520 0.488869030 C21 C 0.173582480 1.132034340 0.545194370 C22 C 0.197558490 1.211073710 0.488737520 C23 C 0.553283060 1.184466820 0.373685160 C24 C 0.529310870 1.105410370 0.430136650 C25 C 0.443612580 0.418364910 0.250130520 C26 C 0.467592320 0.497408970 0.193673230 N1 N 0.464588130 0.620485400 0.203433310 N2 N 0.422191240 0.480708990 0.303265760 N3 N 0.248188190 1.192432650 0.439900410 N4 N 0.205791420 1.052671930 0.539738100 N5 N 0.533280410 1.171088610 0.347687810 N6 N 0.490881920 1.031315360 0.447520210 O1 O 0.173611860 1.284152560 0.487463640 O2 O 0.129659650 1.139249700 0.590950870 O3 O 0.587201440 1.253240430 0.353701640 O4 O 0.543261350 1.108308740 0.457179860 O5 O 0.443638960 0.309481570 0.247881360 O6 O 0.487601660 0.454379880 0.144385900 H1 H 0.431420190 1.047633160 0.292488190 H2 H 0.458477420 0.859048640 0.223081250 H3 H 0.380799250 0.602947330 0.405995480 H4 H 0.494065140 1.144168740 0.297773750 H5 H 0.356878640 0.801880690 0.468013630 H6 H 0.346425690 1.155217160 0.345528600 H7 H 0.416382370 0.888063200 0.480690030 H8 H 0.268745360 0.899140340 0.528449430 H9 H 0.549455550 1.223758090 0.310529300 H10 H 0.475450320 0.979760400 0.484788750 H11 H 0.189457430 1.001191860 0.577300810 H12 H 0.263465510 1.245165660 0.403031130 H13 H 0.480555730 0.671408040 0.165813910 H14 H 0.406543530 0.427418610 0.340079610 #END data_TH5_01510 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.9363 _cell_length_b 36.6656 _cell_length_c 12.5562 _cell_angle_alpha 90.0 _cell_angle_beta 139.0077 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.176395950 1.119537740 0.226845630 C2 C 0.013346120 1.028365420 -0.090232580 C3 C 0.270430340 1.112878560 0.529398090 C4 C 0.336865900 1.093788600 0.675856140 C5 C 0.154153320 1.059019170 0.118788560 C6 C 0.379042550 1.063950660 0.685856940 C7 C -0.028831360 1.058203440 -0.100238550 C8 C 0.354825910 1.053170830 0.549409220 C9 C 0.224060650 1.129653030 0.189188600 C10 C 0.021037750 1.088608510 0.000147200 C11 C 0.254451940 1.064315960 0.245352290 C12 C 0.289187450 1.072163070 0.405335280 C13 C 0.274926400 1.168541220 0.117578610 C14 C 0.246935830 1.102055400 0.395317350 C15 C 0.228188650 1.163853040 0.148689770 C16 C 0.111900120 1.088910790 0.108767610 C17 C 0.105438310 1.028900190 0.020167280 C18 C 0.312577180 1.104146290 0.168683290 C19 C 0.266311040 1.099760970 0.199201330 C20 C 0.317097850 1.138703130 0.127567860 C21 C 0.371510770 1.177391950 0.054241180 C22 C 0.325311030 1.210078050 0.043292650 C23 C -0.175950310 1.028005920 -0.316188420 C24 C -0.129744790 0.995317640 -0.305216690 C25 C 0.473695590 1.054026200 0.975484960 C26 C 0.427487570 1.086710760 0.964525580 N1 N 0.363055080 1.103554460 0.814590440 N2 N 0.444756110 1.045753940 0.833963550 N3 N 0.281152380 1.202418490 0.076282010 N4 N 0.362841940 1.144617220 0.095626710 N5 N -0.120565600 1.056498160 -0.211788440 N6 N -0.038863540 0.998699350 -0.192415880 O1 O 0.327700450 1.240256740 0.008249940 O2 O 0.412402550 1.180340870 0.028348190 O3 O -0.255115310 1.028567540 -0.409744170 O4 O -0.170412790 0.968643980 -0.389616930 O5 O 0.531179040 1.036894530 1.099431850 O6 O 0.446466990 1.096807480 1.079337240 H1 H 0.143598560 1.142738700 0.219064900 H2 H 0.238196920 1.135939070 0.522949040 H3 H 0.387888010 1.030034700 0.558442620 H4 H -0.012260530 1.111564610 -0.008557590 H5 H 0.287242950 1.041113760 0.253122780 H6 H 0.195777240 1.187130180 0.140627220 H7 H 0.137439100 1.005661450 0.026944490 H8 H 0.345455310 1.081227280 0.176084020 H9 H -0.151955490 1.077842970 -0.220402280 H10 H -0.009335850 0.976948910 -0.186568320 H11 H 0.393636020 1.123328450 0.102373260 H12 H 0.251030150 1.224222940 0.068581760 H13 H 0.333184370 1.125043270 0.809221230 H14 H 0.475807470 1.024151560 0.843045440 #END data_TH5_01511 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 22.2472 _cell_length_b 22.2472 _cell_length_c 22.2472 _cell_angle_alpha 117.3752 _cell_angle_beta 117.3752 _cell_angle_gamma 117.3752 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.991019690 0.098299900 0.700099480 C2 C 1.311642360 0.236343000 0.938848520 C3 C 0.760907310 -0.144477820 0.503898780 C4 C 0.674898890 -0.245800730 0.459440430 C5 C 1.145196910 0.169269550 0.867302710 C6 C 0.714685240 -0.223558120 0.547291640 C7 C 1.271860300 0.214105380 0.851001840 C8 C 0.840522410 -0.099970620 0.679692270 C9 C 1.033450000 0.199035580 0.798137000 C10 C 1.167999700 0.169140070 0.770912150 C11 C 1.064654550 0.139465670 0.862688170 C12 C 0.924788540 -0.000518550 0.722743540 C13 C 1.077149100 0.355039960 0.902013460 C14 C 0.884929420 -0.022800830 0.634733700 C15 C 1.035216120 0.265251490 0.805702280 C16 C 1.105340680 0.146988630 0.779294910 C17 C 1.247609320 0.213642410 0.946703580 C18 C 1.114843350 0.309771340 0.981504200 C19 C 1.073313050 0.221322530 0.886150570 C20 C 1.116944040 0.377289830 0.989870370 C21 C 1.163835550 0.539123400 1.101044660 C22 C 1.120246310 0.514752980 1.004804050 C23 C 1.441586400 0.282230390 0.920658980 C24 C 1.485159220 0.306579880 1.016884640 C25 C 0.500064180 -0.452389500 0.370711190 C26 C 0.456483130 -0.476757530 0.274472820 N1 N 0.548860870 -0.370248610 0.328612960 N2 N 0.625932290 -0.327163010 0.498791690 N3 N 1.080825370 0.424363070 0.913913450 N4 N 1.157918840 0.467467890 1.084108580 N5 N 1.338336700 0.237987850 0.846459350 N6 N 1.415407210 0.281075980 1.016637990 O1 O 1.120672780 0.570991890 1.008893340 O2 O 1.200554580 0.615648250 1.185297930 O3 O 1.494311870 0.300670560 0.911079880 O4 O 1.574175760 0.345290860 1.087462350 O5 O 0.428825970 -0.537172670 0.336154310 O6 O 0.348940010 -0.581845580 0.159735080 H1 H 0.960086310 0.081007310 0.631791120 H2 H 0.729140340 -0.162721510 0.435085820 H3 H 0.870354090 -0.083780730 0.746890060 H4 H 1.137968090 0.152230520 0.703235760 H5 H 1.095595980 0.156762210 0.931000450 H6 H 1.004611490 0.248745750 0.738169180 H7 H 1.279176230 0.231171680 1.015041150 H8 H 1.145851870 0.327714550 1.049994100 H9 H 1.310713930 0.222378800 0.783500110 H10 H 1.445233250 0.297574200 1.080545900 H11 H 1.186939620 0.484564800 1.148237270 H12 H 1.052386740 0.409336590 0.851163000 H13 H 0.518743600 -0.387793370 0.264008870 H14 H 0.653270650 -0.312581930 0.561067580 #END data_TH5_01512 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.8915 _cell_length_b 18.5935 _cell_length_c 19.2846 _cell_angle_alpha 90.0 _cell_angle_beta 33.2021 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.183269190 0.099992460 0.562578570 C2 C 0.519405000 0.245377650 0.333696070 C3 C 0.069607150 0.099038150 0.528829390 C4 C 0.084811240 0.088124640 0.445547920 C5 C 0.421994830 0.136066390 0.364578270 C6 C 0.212170810 0.068556510 0.319448350 C7 C 0.392048360 0.264944990 0.459795490 C8 C 0.324460050 0.059883630 0.276497570 C9 C 0.236608950 0.029022080 0.550607480 C10 C 0.279124220 0.219630830 0.538542180 C11 C 0.418976680 0.063778080 0.329203730 C12 C 0.308556650 0.070763620 0.359324890 C13 C 0.235509160 -0.078040280 0.621481720 C14 C 0.180966180 0.090365710 0.485653060 C15 C 0.172375250 -0.014270610 0.648800970 C16 C 0.294407070 0.155669750 0.490904810 C17 C 0.533977420 0.180474180 0.286206390 C18 C 0.427231270 -0.053423850 0.396474220 C19 C 0.364201340 0.009419490 0.424280080 C20 C 0.362872500 -0.097606320 0.495383350 C21 C 0.367692340 -0.208882030 0.562535830 C22 C 0.228173510 -0.187446950 0.700671300 C23 C 0.486503660 0.378529740 0.433872370 C24 C 0.626017060 0.357097390 0.295730110 C25 C 0.119026250 0.065351930 0.272197520 C26 C -0.020488700 0.086793700 0.410332270 N1 N -0.024081420 0.096164660 0.484184350 N2 N 0.222631320 0.058259830 0.239911900 N3 N 0.175208750 -0.123600230 0.716861830 N4 N 0.421933300 -0.161501050 0.472590130 N5 N 0.382235350 0.329992670 0.503033470 N6 N 0.628944680 0.292085270 0.258765540 O1 O 0.169539620 -0.224079290 0.788425940 O2 O 0.425281080 -0.263378140 0.535208400 O3 O 0.469903200 0.433968290 0.478232550 O4 O 0.725644920 0.394683990 0.224995830 O5 O 0.136182320 0.055502340 0.197620130 O6 O -0.119564540 0.094815260 0.450836760 H1 H 0.084239730 0.115209020 0.660630120 H2 H -0.029426700 0.114173440 0.626260730 H3 H 0.422606830 0.044727030 0.178698270 H4 H 0.180984050 0.235282890 0.636013340 H5 H 0.518010740 0.048566130 0.231151080 H6 H 0.073776380 0.000382870 0.746741880 H7 H 0.633016850 0.165829050 0.188449860 H8 H 0.525819970 -0.069062190 0.299186870 H9 H 0.290913180 0.344844560 0.593891000 H10 H 0.721557290 0.278678600 0.167498500 H11 H 0.513895610 -0.176341790 0.382000660 H12 H 0.083232120 -0.110177630 0.808392380 H13 H -0.116684890 0.110291380 0.574974570 H14 H 0.313963870 0.044116840 0.148584960 #END data_TH5_01513 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 12.1001 _cell_length_b 36.0211 _cell_length_c 13.5036 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.410251520 0.911856780 0.643736980 C2 C 0.551910380 0.893131770 0.355572890 C3 C 0.234977880 0.953576480 0.653644170 C4 C 0.125021520 0.959312940 0.624911220 C5 C 0.415134130 0.881884050 0.481309520 C6 C 0.072339080 0.933686760 0.562659650 C7 C 0.604595310 0.918756760 0.417824460 C8 C 0.129558870 0.902298050 0.529073580 C9 C 0.404914870 0.872858850 0.688118060 C10 C 0.562021520 0.925924220 0.512412080 C11 C 0.312752490 0.864429960 0.528526070 C12 C 0.238064540 0.896851190 0.557787660 C13 C 0.433974020 0.824793970 0.809011040 C14 C 0.290841460 0.922523300 0.620153390 C15 C 0.445663310 0.861845020 0.779182080 C16 C 0.467912550 0.907556010 0.543672920 C17 C 0.456595690 0.874645660 0.387841600 C18 C 0.340255890 0.810565130 0.654611920 C19 C 0.352140860 0.847185820 0.625752700 C20 C 0.381298900 0.799167110 0.746757410 C21 C 0.408775160 0.748425270 0.868460610 C22 C 0.466482060 0.776498110 0.936655260 C23 C 0.748062270 0.931543930 0.291138830 C24 C 0.690341440 0.903474900 0.222940140 C25 C -0.101039550 0.970415280 0.564626430 C26 C -0.043324950 0.998489290 0.632814280 N1 N 0.064956910 0.990143790 0.656532740 N2 N -0.037095940 0.940502940 0.535941710 N3 N 0.473537270 0.812240100 0.900018460 N4 N 0.371501280 0.762596720 0.779421930 N5 N 0.699186830 0.936502750 0.382678560 N6 N 0.597134960 0.886861350 0.262092310 O1 O 0.502907940 0.767744120 1.016540970 O2 O 0.397107620 0.716285260 0.891540220 O3 O 0.830315380 0.948007960 0.266015620 O4 O 0.724497570 0.896557240 0.140994420 O5 O -0.195623830 0.974396730 0.538237700 O6 O -0.089821450 1.025862230 0.663227200 H1 H 0.451218560 0.931782720 0.692140920 H2 H 0.274995510 0.973582650 0.701858160 H3 H 0.088014000 0.882630710 0.480904850 H4 H 0.603433370 0.945813530 0.560020960 H5 H 0.271792040 0.844504310 0.480116790 H6 H 0.486573720 0.881461870 0.827930070 H7 H 0.416444630 0.854859480 0.339073690 H8 H 0.299615000 0.790505890 0.606976690 H9 H 0.738140120 0.955080500 0.426802100 H10 H 0.559991140 0.868431700 0.216305360 H11 H 0.333650930 0.743772600 0.735270370 H12 H 0.511776070 0.830427100 0.945772260 H13 H 0.101907030 1.008896180 0.701506190 H14 H -0.076238350 0.922242480 0.491017020 #END data_TH5_01514 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 19.9859 _cell_length_b 19.9859 _cell_length_c 19.9859 _cell_angle_alpha 115.9344 _cell_angle_beta 115.9344 _cell_angle_gamma 115.9344 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.798591740 0.624502330 0.328604850 C2 C 0.614682300 0.405596560 0.328246490 C3 C 0.939849630 0.847671120 0.501286420 C4 C 1.039960560 0.955704620 0.623439400 C5 C 0.788229040 0.550331240 0.398411380 C6 C 1.103892630 0.963085270 0.701138640 C7 C 0.550748770 0.398212040 0.250544590 C8 C 1.067778590 0.862439630 0.656766530 C9 C 0.848185120 0.591199220 0.305939880 C10 C 0.606227000 0.467494990 0.246997820 C11 C 0.916910540 0.638160420 0.472403430 C12 C 0.968867040 0.756164990 0.536083240 C13 C 0.886584260 0.528934920 0.210931280 C14 C 0.904820830 0.748771580 0.458243390 C15 C 0.835254280 0.556642880 0.219986090 C16 C 0.724180980 0.542935720 0.320571210 C17 C 0.734162980 0.482269960 0.402484510 C18 C 0.963172910 0.571398460 0.375454480 C19 C 0.912229310 0.598588760 0.383776570 C20 C 0.950509180 0.536307220 0.288624300 C21 C 0.993093050 0.472485990 0.194338210 C22 C 0.923062410 0.464405840 0.109226070 C23 C 0.368859930 0.248656450 0.174564090 C24 C 0.438900390 0.256753990 0.259692420 C25 C 1.246162970 1.176724810 0.875057880 C26 C 1.176122140 1.168637220 0.789941740 N1 N 1.079059240 1.058037720 0.671456090 N2 N 1.202903460 1.072335290 0.821970670 N3 N 0.876233390 0.493643800 0.125916140 N4 N 1.000061780 0.507920760 0.276416550 N5 N 0.432091730 0.320757010 0.178299310 N6 N 0.555936420 0.335053910 0.328810490 O1 O 0.910210700 0.434536500 0.033305040 O2 O 1.038601890 0.449368720 0.189338370 O3 O 0.265835710 0.183664660 0.109250420 O4 O 0.394233130 0.198519660 0.265312090 O5 O 1.332805650 1.268155430 0.980799240 O6 O 1.204404100 1.253327020 0.824770440 H1 H 0.748877250 0.618760200 0.268186000 H2 H 0.890983440 0.842911000 0.441898790 H3 H 1.117889780 0.869105980 0.717674990 H4 H 0.555936980 0.461114740 0.186527750 H5 H 0.966617030 0.643895400 0.532818500 H6 H 0.785945790 0.550649180 0.159405350 H7 H 0.782853740 0.487315390 0.462307700 H8 H 1.012832770 0.576817080 0.435158730 H9 H 0.384773650 0.314462780 0.121720280 H10 H 0.600959240 0.339432550 0.384461160 H11 H 1.046483240 0.512837300 0.331894750 H12 H 0.830317580 0.487898680 0.069175500 H13 H 1.033776820 1.054075440 0.616442850 H14 H 1.249964710 1.079037290 0.879175750 #END data_TH5_01515 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 24.8565 _cell_length_b 12.1415 _cell_length_c 19.581 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.672380140 0.530106910 0.908658770 C2 C 0.750220110 0.586557680 0.715390770 C3 C 0.591240310 0.655898880 0.939887330 C4 C 0.539649130 0.693502320 0.922909730 C5 C 0.678009020 0.515541930 0.784305000 C6 C 0.513972810 0.654143790 0.864026330 C7 C 0.775897540 0.625912750 0.774273440 C8 C 0.539861420 0.577143510 0.822057950 C9 C 0.664210350 0.405330820 0.909521790 C10 C 0.752349920 0.609823950 0.838522370 C11 C 0.624861150 0.457265580 0.799681680 C12 C 0.590779360 0.540470980 0.839190770 C13 C 0.668859810 0.220670870 0.953634070 C14 C 0.616501640 0.579898970 0.898181370 C15 C 0.679353950 0.333465870 0.960836590 C16 C 0.703732100 0.554970370 0.843294050 C17 C 0.700967730 0.531068790 0.720692790 C18 C 0.627980520 0.254705370 0.843006740 C19 C 0.638489370 0.365899880 0.850530830 C20 C 0.643187030 0.181310660 0.894749040 C21 C 0.646772320 -0.010870170 0.937465930 C22 C 0.674897490 0.032246790 1.001970860 C23 C 0.851539400 0.700935150 0.705994870 C24 C 0.823408000 0.657831580 0.641489680 C25 C 0.433559860 0.769426860 0.886749050 C26 C 0.461689150 0.812549160 0.951250650 N1 N 0.512402450 0.770053310 0.963166530 N2 N 0.462664100 0.693812490 0.849100930 N3 N 0.683278300 0.144722420 1.003806330 N4 N 0.633548070 0.068475440 0.889735850 N5 N 0.824836600 0.680644110 0.766602530 N6 N 0.775098490 0.604399700 0.652539590 O1 O 0.688601600 -0.028373620 1.047638480 O2 O 0.637036580 -0.107408520 0.929399450 O3 O 0.893988560 0.749080440 0.703512560 O4 O 0.842416670 0.670077910 0.585265770 O5 O 0.389150740 0.799864640 0.870412230 O6 O 0.440717840 0.878922250 0.988648800 H1 H 0.692346640 0.560710520 0.954444030 H2 H 0.610762150 0.686886880 0.985584530 H3 H 0.519631680 0.547201210 0.776589430 H4 H 0.772558830 0.640619600 0.883786230 H5 H 0.604898080 0.426664400 0.753893390 H6 H 0.699249060 0.363085070 1.006623420 H7 H 0.681424400 0.500926270 0.674793310 H8 H 0.608129210 0.223386330 0.797626010 H9 H 0.843858050 0.709529060 0.808667790 H10 H 0.757032280 0.576452300 0.609562140 H11 H 0.615037480 0.038828770 0.847507240 H12 H 0.701852100 0.171921130 1.046619590 H13 H 0.530438200 0.799241210 1.005846710 H14 H 0.443613380 0.666147580 0.806742550 #END data_TH5_01516 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.3732 _cell_length_b 31.8911 _cell_length_c 19.6122 _cell_angle_alpha 90.0 _cell_angle_beta 61.8137 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.215219060 0.863563490 0.490931560 C2 C 0.179288720 0.807813060 0.700561280 C3 C 0.026574670 0.903770510 0.498841710 C4 C -0.057121310 0.936754010 0.531654860 C5 C 0.209160860 0.866900890 0.617260310 C6 C -0.049092960 0.963333770 0.586015820 C7 C 0.171264680 0.781233030 0.646200110 C8 C 0.042637100 0.956957040 0.607622170 C9 C 0.337941310 0.886564360 0.458718440 C10 C 0.182303610 0.797710620 0.576962980 C11 C 0.230077460 0.912754660 0.591538880 C12 C 0.124863130 0.924327150 0.574954750 C13 C 0.541790090 0.906601010 0.364322920 C14 C 0.116821800 0.897699870 0.520494340 C15 C 0.434985470 0.883206990 0.384736940 C16 C 0.201119370 0.840273030 0.562801580 C17 C 0.198363130 0.850899540 0.685744040 C18 C 0.451057490 0.936390270 0.493516000 C19 C 0.345986670 0.913191110 0.513178320 C20 C 0.549822680 0.933178500 0.418684790 C21 C 0.760312560 0.955079120 0.323927020 C22 C 0.751514870 0.925963460 0.264376780 C23 C 0.140124690 0.719080740 0.729513710 C24 C 0.148903490 0.748199080 0.789068300 C25 C -0.228037060 1.004826090 0.600081300 C26 C -0.236837680 0.975706870 0.540535510 N1 N -0.149826370 0.944251520 0.511870310 N2 N -0.134276400 0.995739740 0.617175820 N3 N 0.642242810 0.904379280 0.290564230 N4 N 0.657804680 0.955862660 0.395872470 N5 N 0.152234890 0.738580870 0.663343290 N6 N 0.167789350 0.790069290 0.768645050 O1 O 0.834610090 0.922353380 0.199373000 O2 O 0.850728290 0.975731030 0.308530940 O3 O 0.123783100 0.681810780 0.740173810 O4 O 0.139860700 0.735189320 0.849348950 O5 O -0.298439190 1.033557870 0.629639100 O6 O -0.314579730 0.980175680 0.520489380 H1 H 0.208977810 0.842894970 0.448662630 H2 H 0.019561690 0.883375450 0.456809900 H3 H 0.048048770 0.977711880 0.649755660 H4 H 0.175950240 0.776862750 0.535266500 H5 H 0.236318320 0.933420490 0.633811260 H6 H 0.429705800 0.862725180 0.342220060 H7 H 0.204442560 0.871203000 0.728208400 H8 H 0.458214430 0.957055810 0.535163800 H9 H 0.146248440 0.718995360 0.624637050 H10 H 0.173382450 0.808873440 0.808453340 H11 H 0.664954390 0.975189400 0.434501750 H12 H 0.637796680 0.885316990 0.250683570 H13 H -0.156788490 0.925312260 0.472697040 H14 H -0.129635940 1.015191880 0.656507340 #END data_TH5_01517 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 18.4953 _cell_length_b 14.8258 _cell_length_c 22.6597 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.911448980 0.286536300 0.693442650 C2 C 0.736849160 0.239448510 0.815258510 C3 C 0.923811900 0.176678810 0.604419800 C4 C 0.892304170 0.139680970 0.553659630 C5 C 0.784354270 0.293085270 0.722880370 C6 C 0.822717040 0.166288960 0.536396350 C7 C 0.806435730 0.212843410 0.832523010 C8 C 0.784564150 0.229920340 0.569876110 C9 C 0.905894180 0.387623550 0.680960730 C10 C 0.865251990 0.226557310 0.794591670 C11 C 0.782662500 0.335780080 0.661493980 C12 C 0.816063630 0.266093870 0.619914310 C13 C 0.946797410 0.541049170 0.672152570 C14 C 0.885777130 0.239439110 0.637208110 C15 C 0.960970250 0.450379780 0.685225410 C16 C 0.854066420 0.266430170 0.740175330 C17 C 0.726003050 0.279798310 0.760044490 C18 C 0.821723460 0.503626060 0.650687480 C19 C 0.836180620 0.414280820 0.663668300 C20 C 0.877209590 0.567658830 0.654893350 C21 C 0.916116270 0.727047640 0.644999800 C22 C 0.992346110 0.697898400 0.663908620 C23 C 0.760727450 0.156328520 0.928558550 C24 C 0.684495960 0.185466160 0.909643530 C25 C 0.826179700 0.064685280 0.449478360 C26 C 0.902407490 0.035531960 0.468392350 N1 N 0.928276500 0.076190660 0.519044760 N2 N 0.793476430 0.127732340 0.485603770 N3 N 1.000348950 0.607009110 0.675744410 N4 N 0.865546050 0.658556450 0.642312860 N5 N 0.814721220 0.172965870 0.887834860 N6 N 0.679923880 0.224510640 0.854393500 O1 O 1.041535920 0.751047820 0.668042470 O2 O 0.901801630 0.804478340 0.633370520 O3 O 0.772239080 0.121389760 0.975754850 O4 O 0.632495800 0.174792730 0.941077960 O5 O 0.797218620 0.034332640 0.406059310 O6 O 0.936951690 -0.019116310 0.440734640 H1 H 0.965557480 0.265847160 0.706867630 H2 H 0.977710920 0.155624330 0.617397850 H3 H 0.730726150 0.250056560 0.556128280 H4 H 0.918900310 0.205712110 0.808381060 H5 H 0.728551970 0.356467480 0.648073310 H6 H 1.015027500 0.430487170 0.698545510 H7 H 0.671916380 0.300150300 0.747106620 H8 H 0.768043050 0.524931100 0.637287350 H9 H 0.864657990 0.153402380 0.900914410 H10 H 0.629358070 0.243366110 0.842536010 H11 H 0.815566770 0.678788470 0.629788290 H12 H 1.050870810 0.588811150 0.688153920 H13 H 0.978566780 0.056304550 0.530962420 H14 H 0.743268140 0.146282230 0.472584280 #END data_TH5_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 21.4417 _cell_length_b 7.4792 _cell_length_c 19.7234 _cell_angle_alpha 90.0 _cell_angle_beta 59.851 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.339570160 0.379743410 0.283062380 C2 C 0.400591600 0.053807890 0.420269660 C3 C 0.440448710 0.565720080 0.169268250 C4 C 0.506472650 0.565829340 0.098649580 C5 C 0.393984530 0.113836210 0.304223700 C6 C 0.541890150 0.404073900 0.065876700 C7 C 0.365172190 0.215558340 0.453044030 C8 C 0.511321920 0.242041040 0.103689340 C9 C 0.294645550 0.252178120 0.264196880 C10 C 0.344097400 0.326866180 0.410948820 C11 C 0.405117790 0.080378940 0.222410000 C12 C 0.446143060 0.243148560 0.173369090 C13 C 0.192241850 0.151383090 0.255719260 C14 C 0.410660830 0.405196170 0.206200380 C15 C 0.226167860 0.283096680 0.276380790 C16 C 0.358502650 0.275881200 0.337056350 C17 C 0.414973480 0.003186650 0.345365160 C18 C 0.297034800 -0.040588110 0.210809540 C19 C 0.330125690 0.090126910 0.231367330 C20 C 0.227656640 -0.010377070 0.222951570 C21 C 0.123763730 -0.121834940 0.212671100 C22 C 0.084967310 0.055363850 0.248569310 C23 C 0.370310590 0.161233440 0.574203690 C24 C 0.409117650 -0.015952560 0.538297250 C25 C 0.642319140 0.562085210 -0.046505920 C26 C 0.603523330 0.739283120 -0.010601100 N1 N 0.538850000 0.723825200 0.059038470 N2 N 0.607459400 0.410484100 -0.004446670 N3 N 0.123275830 0.175721810 0.266754070 N4 N 0.191878690 -0.137634830 0.203280890 N5 N 0.351970750 0.260583920 0.527716750 N6 N 0.420577090 -0.052755460 0.464231460 O1 O 0.025207580 0.086337560 0.259926650 O2 O 0.096330920 -0.238473350 0.194108600 O3 O 0.356956790 0.209412650 0.638547320 O4 O 0.428103010 -0.115381170 0.572721990 O5 O 0.699260810 0.556706690 -0.107209690 O6 O 0.628146370 0.881536200 -0.041387060 H1 H 0.312029670 0.505517830 0.308547630 H2 H 0.413471540 0.691675410 0.194141730 H3 H 0.539180870 0.117566410 0.077825060 H4 H 0.316711580 0.451805000 0.436853300 H5 H 0.432658060 -0.045398840 0.196930190 H6 H 0.198281300 0.407853560 0.301707730 H7 H 0.442419830 -0.122307790 0.320530270 H8 H 0.323977880 -0.166272680 0.185405970 H9 H 0.326434090 0.376987780 0.552153420 H10 H 0.446200670 -0.169956450 0.441329840 H11 H 0.216775230 -0.255111130 0.179558670 H12 H 0.097020560 0.291861790 0.290366210 H13 H 0.513914210 0.841701480 0.081998240 H14 H 0.633672340 0.294742940 -0.028825040 #END data_TH5_01519 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 28.6074 _cell_length_b 18.0693 _cell_length_c 12.2351 _cell_angle_alpha 90.0 _cell_angle_beta 43.0461 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.739990160 0.731241400 0.655513550 C2 C 0.878452580 0.900809930 0.308159450 C3 C 0.665194710 0.665270950 0.636652280 C4 C 0.662981450 0.622385230 0.545080870 C5 C 0.846009820 0.773471150 0.388178790 C6 C 0.723983600 0.599740730 0.390546470 C7 C 0.817452370 0.923454890 0.462693440 C8 C 0.787262550 0.619960140 0.327420270 C9 C 0.784881950 0.683748270 0.653346520 C10 C 0.770531570 0.870591590 0.580462230 C11 C 0.852888270 0.689333770 0.369513510 C12 C 0.788980630 0.662297860 0.418610510 C13 C 0.817400710 0.619026980 0.761558260 C14 C 0.727868210 0.684982010 0.573425490 C15 C 0.770498140 0.662984360 0.784269870 C16 C 0.784898520 0.796156880 0.542991180 C17 C 0.892599360 0.825277070 0.271226350 C18 C 0.892568470 0.617678450 0.475042610 C19 C 0.845995780 0.661064840 0.498532210 C20 C 0.878404930 0.596386590 0.607023990 C21 C 0.914775400 0.528607560 0.711333970 C22 C 0.847949020 0.553411380 0.880619050 C23 C 0.848046010 1.055773630 0.387453100 C24 C 0.914867400 1.030966740 0.218160640 C25 C 0.659954520 0.534176370 0.354078920 C26 C 0.593129030 0.558987620 0.523360710 N1 N 0.601195240 0.601009460 0.603063740 N2 N 0.719364300 0.557144930 0.303708740 N3 N 0.805413120 0.596556430 0.889365150 N4 N 0.923588720 0.552701010 0.590007990 N5 N 0.805484900 0.999159970 0.494119160 N6 N 0.923653130 0.955293760 0.194770430 O1 O 0.833929730 0.536204790 0.997251850 O2 O 0.956423760 0.490726030 0.686937240 O3 O 0.834049350 1.120296870 0.423866230 O4 O 0.956537480 1.074822440 0.113526360 O5 O 0.660151250 0.497232340 0.271531630 O6 O 0.537650930 0.542721190 0.581842180 H1 H 0.692557510 0.748850790 0.775674690 H2 H 0.617673730 0.682510160 0.756150320 H3 H 0.834185380 0.602143840 0.207663150 H4 H 0.723459140 0.888707990 0.699718140 H5 H 0.900322630 0.671730080 0.249349140 H6 H 0.723423610 0.680212680 0.904395300 H7 H 0.939971690 0.808334090 0.151232010 H8 H 0.939942380 0.599855480 0.355914380 H9 H 0.761650880 1.016355120 0.605185420 H10 H 0.967917440 0.939782710 0.082644480 H11 H 0.967855620 0.535919650 0.479132650 H12 H 0.761577470 0.612481680 1.001676340 H13 H 0.556713280 0.616956480 0.714461450 H14 H 0.762984880 0.540379600 0.191925350 #END data_TH5_01520 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 26.2176 _cell_length_b 7.3471 _cell_length_c 20.5922 _cell_angle_alpha 90.0 _cell_angle_beta 127.6883 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.776196300 0.124357860 0.854279490 C2 C 0.810911650 0.555537670 1.018487600 C3 C 0.668462450 0.133083400 0.705738750 C4 C 0.628619280 0.227822250 0.631408970 C5 C 0.806495530 0.435903960 0.906406550 C6 C 0.648053360 0.397090110 0.621969350 C7 C 0.791480020 0.386270320 1.027929660 C8 C 0.707349830 0.471798440 0.686850290 C9 C 0.839401550 0.114470930 0.865493790 C10 C 0.779516190 0.241145430 0.976143580 C11 C 0.812163570 0.437625700 0.836810460 C12 C 0.746376340 0.377384370 0.760003090 C13 C 0.933311100 -0.025000030 0.891506430 C14 C 0.726907700 0.207808810 0.769459180 C15 C 0.876239140 -0.039317370 0.883108380 C16 C 0.787027250 0.266331710 0.915864210 C17 C 0.818402070 0.579864020 0.957250470 C18 C 0.915131740 0.299393280 0.864228750 C19 C 0.858872380 0.284045850 0.856040200 C20 C 0.952747900 0.144268580 0.882072670 C21 C 1.050452010 0.008425550 0.908434470 C22 C 1.029161020 -0.176999780 0.918771660 C23 C 0.795136540 0.501653380 1.143915050 C24 C 0.816417700 0.687086600 1.133566650 C25 C 0.547640450 0.425666510 0.479236770 C26 C 0.526348920 0.240246600 0.489579900 N1 N 0.569249390 0.158672020 0.565259160 N2 N 0.606894940 0.486568110 0.546973340 N3 N 0.972207000 -0.175699580 0.909230350 N4 N 1.009860150 0.152200870 0.890958830 N5 N 0.784641410 0.368201680 1.089653170 N6 N 0.822288550 0.696090250 1.071367480 O1 O 1.060254930 -0.313666280 0.934152500 O2 O 1.099277330 0.026232460 0.915188820 O3 O 0.788172190 0.475381460 1.195938120 O4 O 0.827175500 0.815310230 1.176961300 O5 O 0.514656740 0.511394240 0.416185900 O6 O 0.475623450 0.171502660 0.435149160 H1 H 0.761085860 -0.007259180 0.861621720 H2 H 0.652966880 0.002140950 0.712409740 H3 H 0.721940280 0.602922850 0.678907520 H4 H 0.764492180 0.110667060 0.983967330 H5 H 0.827274690 0.569247700 0.829473660 H6 H 0.861625180 -0.170992770 0.890530980 H7 H 0.833467620 0.711445980 0.950460210 H8 H 0.930610590 0.429783840 0.857046990 H9 H 0.770641300 0.246757770 1.097215610 H10 H 0.836348170 0.819117920 1.065288210 H11 H 1.024516970 0.273508280 0.884314930 H12 H 0.958795820 -0.298857010 0.916221390 H13 H 0.554559410 0.036583010 0.571165050 H14 H 0.620275480 0.608936440 0.539241660 #END data_TH5_01521 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 21.837 _cell_length_b 20.9129 _cell_length_c 13.7881 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.188605250 0.956567950 0.680987880 C2 C 0.150430660 1.154973020 0.738281500 C3 C 0.114512930 0.895989990 0.565136280 C4 C 0.088278150 0.891608790 0.472629810 C5 C 0.188499070 1.069927120 0.637477530 C6 C 0.103830510 0.936170030 0.400784130 C7 C 0.134880260 1.110412930 0.810128460 C8 C 0.145632310 0.985160080 0.421370670 C9 C 0.256973920 0.956667140 0.657184910 C10 C 0.146283240 1.045205120 0.795293950 C11 C 0.217388190 1.039038940 0.548022710 C12 C 0.171307500 0.989134730 0.512863280 C13 C 0.362510280 0.924574320 0.668569060 C14 C 0.155727960 0.944492140 0.584838210 C15 C 0.301517220 0.918472690 0.698754180 C16 C 0.172919250 1.025286180 0.709453230 C17 C 0.177402220 1.134374220 0.651522580 C18 C 0.332639860 1.007645300 0.554997310 C19 C 0.272555160 1.001310580 0.585211820 C20 C 0.378063750 0.969138330 0.596728650 C21 C 0.487573350 0.938138710 0.605092650 C22 C 0.470535520 0.889322360 0.683793250 C23 C 0.094924590 1.195993050 0.917407370 C24 C 0.111954490 1.244807010 0.838697080 C25 C 0.035018420 0.883755880 0.281768550 C26 C 0.017977750 0.834943800 0.360475230 N1 N 0.046493720 0.843674950 0.448962460 N2 N 0.076619620 0.929996560 0.309787900 N3 N 0.409171990 0.887264220 0.708085000 N4 N 0.439301630 0.973593250 0.568921840 N5 N 0.108137310 1.133035880 0.895298290 N6 N 0.138265410 1.219355280 0.756124970 O1 O 0.508351350 0.855311060 0.721448620 O2 O 0.539581460 0.944788690 0.577169880 O3 O 0.071645860 1.211875120 0.993080880 O4 O 0.102856990 1.301356230 0.848789700 O5 O 0.013383860 0.881579560 0.201262810 O6 O -0.017858820 0.792104200 0.345545970 H1 H 0.176512500 0.921919600 0.736854940 H2 H 0.102164750 0.861250060 0.620235300 H3 H 0.157359660 1.019412100 0.365238410 H4 H 0.134068190 1.011102360 0.851374360 H5 H 0.229479680 1.073691150 0.492160490 H6 H 0.289962890 0.883827310 0.754419340 H7 H 0.189267140 1.169261270 0.596371000 H8 H 0.345165740 1.041995600 0.499438640 H9 H 0.096658570 1.101420700 0.947849980 H10 H 0.149241570 1.252096020 0.704906360 H11 H 0.451232430 1.005559230 0.517115940 H12 H 0.398640360 0.854873490 0.760044470 H13 H 0.034808590 0.811150920 0.500105500 H14 H 0.087401100 0.961825770 0.257162780 #END data_TH5_01522 loop_ _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 20.2757 _cell_length_b 12.1411 _cell_length_c 12.6108 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.342293160 0.718601290 0.487720670 C2 C 0.402854530 0.673494550 0.812036210 C3 C 0.346427790 0.547582740 0.363447980 C4 C 0.324518790 0.440297480 0.342546140 C5 C 0.324587140 0.655695260 0.669719630 C6 C 0.279994670 0.388920680 0.411722630 C7 C 0.447377740 0.724874480 0.742862130 C8 C 0.257334640 0.444774000 0.501874710 C9 C 0.277175250 0.781106800 0.498221860 C10 C 0.430219610 0.741638000 0.636444340 C11 C 0.259892060 0.623517820 0.615748000 C12 C 0.279211900 0.550640430 0.521908360 C13 C 0.198182200 0.925109540 0.466080730 C14 C 0.323815490 0.602110890 0.452605660 C15 C 0.260277850 0.878187500 0.447693630 C16 C 0.369191330 0.707165630 0.600419660 C17 C 0.341124100 0.638824230 0.774868810 C18 C 0.171186190 0.775389340 0.586125920 C19 C 0.232571190 0.729639710 0.567526460 C20 C 0.153659670 0.873737800 0.535262450 C21 C 0.070150020 1.019759130 0.505360830 C22 C 0.118923480 1.076036760 0.429578170 C23 C 0.530132730 0.745648590 0.886328200 C24 C 0.481361050 0.689353940 0.962104510 C25 C 0.278651360 0.219710060 0.301530090 C26 C 0.327429960 0.275988320 0.225754490 N1 N 0.345767160 0.381660530 0.253836890 N2 N 0.259518890 0.282135480 0.387841610 N3 N 0.178678620 1.022827940 0.417199280 N4 N 0.092432770 0.923315120 0.551217960 N5 N 0.508235380 0.758025150 0.783244020 N6 N 0.421985890 0.658504300 0.917245650 O1 O 0.105635610 1.160789870 0.384303860 O2 O 0.016224500 1.057616310 0.523206950 O3 O 0.583739010 0.776676450 0.915367950 O4 O 0.494337320 0.673468880 1.054272080 O5 O 0.258669020 0.127397830 0.286248630 O6 O 0.348092140 0.230559420 0.147347340 H1 H 0.376914520 0.758552080 0.433933230 H2 H 0.380895940 0.586610550 0.309389420 H3 H 0.222872750 0.404256710 0.554918330 H4 H 0.465046920 0.781490230 0.583550900 H5 H 0.225274000 0.583568600 0.669542000 H6 H 0.294379750 0.918618090 0.393991100 H7 H 0.307017470 0.599136650 0.829074810 H8 H 0.136357860 0.736285770 0.639533300 H9 H 0.540903630 0.795250470 0.734234110 H10 H 0.390352040 0.621515170 0.968139220 H11 H 0.059756870 0.887169960 0.600958960 H12 H 0.210308480 1.060884280 0.367033600 H13 H 0.377932100 0.417682760 0.203161150 H14 H 0.227373410 0.243959770 0.437067310 #END data_TH5_01523 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 12.3026 _cell_length_b 15.3182 _cell_length_c 12.2902 _cell_angle_alpha 90.0 _cell_angle_beta 101.7906 _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 0.741339610 0.232816120 0.418124100 C2 C 0.572796300 0.299225480 0.086022680 C3 C 0.622881870 0.225600230 0.570795700 C4 C 0.533661590 0.187320440 0.608036840 C5 C 0.622029610 0.198652640 0.238451180 C6 C 0.470251850 0.122110540 0.544637020 C7 C 0.636208340 0.364434400 0.149419600 C8 C 0.495993900 0.095114250 0.443928440 C9 C 0.810008920 0.152860520 0.400376730 C10 C 0.692800300 0.346392640 0.258042190 C11 C 0.623986010 0.112131650 0.300787620 C12 C 0.584188050 0.133242960 0.407786750 C13 C 0.973247740 0.063503170 0.415952560 C14 C 0.647713800 0.198569500 0.471302300 C15 C 0.922644040 0.141168760 0.439804160 C16 C 0.685554170 0.263979900 0.301963890 C17 C 0.565908890 0.215903180 0.131178040 C18 C 0.795763790 0.010685580 0.312929600 C19 C 0.746485790 0.087533630 0.336858730 C20 C 0.909840600 -0.001704320 0.352546560 C21 C 1.075130850 -0.096866480 0.365645020 C22 C 1.144591400 -0.025433170 0.435100190 C23 C 0.588447240 0.471149760 -0.004743210 C24 C 0.518972520 0.399717330 -0.074189500 C25 C 0.349700880 0.107482110 0.682596590 C26 C 0.419158470 0.178922060 0.752044200 N1 N 0.505084030 0.212161380 0.707674930 N2 N 0.382249240 0.085842140 0.584860520 N3 N 1.086445950 0.048402660 0.453655800 N4 N 0.963617290 -0.077912640 0.330825100 N5 N 0.640719370 0.446379220 0.101163550 N6 N 0.517889860 0.320058880 -0.021648210 O1 O 1.243028030 -0.033685480 0.470686030 O2 O 1.115695370 -0.164636460 0.343384040 O3 O 0.596428130 0.543681580 -0.040724520 O4 O 0.469061120 0.412739750 -0.168023130 O5 O 0.272219960 0.072984840 0.711866220 O6 O 0.399538230 0.203950430 0.839167660 H1 H 0.790645850 0.283522440 0.467419430 H2 H 0.671445230 0.276026070 0.620505190 H3 H 0.446381400 0.044584610 0.395479490 H4 H 0.741658170 0.397335700 0.306417370 H5 H 0.574678260 0.061429620 0.251485160 H6 H 0.972479950 0.191235480 0.488959370 H7 H 0.516597630 0.165886190 0.081397010 H8 H 0.747431490 -0.040202620 0.263916840 H9 H 0.686189490 0.494132870 0.145934040 H10 H 0.471768990 0.273634430 -0.068436230 H11 H 0.918910380 -0.125594980 0.285145690 H12 H 1.133318210 0.094902080 0.499539900 H13 H 0.550107990 0.259186680 0.754356270 H14 H 0.335700180 0.038680010 0.539983360 #END data_TH5_01524 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.4241 _cell_length_b 10.4685 _cell_length_c 24.055 _cell_angle_alpha 90.0 _cell_angle_beta 79.6798 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.214700090 0.696541710 0.616643240 C2 C 0.142693370 1.021516870 0.726705310 C3 C 0.050571800 0.558171010 0.598280010 C4 C -0.048111450 0.552428270 0.577872610 C5 C 0.150920100 0.915311410 0.637368100 C6 C -0.089422680 0.662194640 0.555743840 C7 C 0.184007810 0.911753740 0.748833760 C8 C -0.032095720 0.777819040 0.554000970 C9 C 0.292566640 0.751371480 0.565811530 C10 C 0.208851580 0.803208730 0.714873790 C11 C 0.138244980 0.899689290 0.575689760 C12 C 0.065237060 0.782642470 0.574233780 C13 C 0.455519250 0.765560980 0.495007270 C14 C 0.106624060 0.672677040 0.596401490 C15 C 0.394008770 0.703514960 0.541774620 C16 C 0.192306730 0.805348640 0.659536810 C17 C 0.126179840 1.022855960 0.670592500 C18 C 0.311351020 0.923167970 0.497497710 C19 C 0.251183020 0.861339300 0.543643770 C20 C 0.414212380 0.875332040 0.472880720 C21 C 0.580238820 0.895086880 0.398858770 C22 C 0.625490430 0.774840030 0.423098730 C23 C 0.177484430 1.016101380 0.841953190 C24 C 0.132215910 1.136340320 0.817713640 C25 C -0.250870900 0.543390710 0.535624750 C26 C -0.205620280 0.423148280 0.559870150 N1 N -0.107852380 0.439468760 0.578784200 N2 N -0.187879290 0.652101010 0.535918690 N3 N 0.558205260 0.721328820 0.469185750 N4 N 0.478189180 0.933974850 0.426324710 N5 N 0.199140360 0.914673010 0.804867980 N6 N 0.119117990 1.127302520 0.762000880 O1 O 0.713712390 0.730748090 0.403068130 O2 O 0.630752530 0.951160070 0.358627720 O3 O 0.192846610 1.011269440 0.890062400 O4 O 0.109850930 1.231677030 0.845630080 O5 O -0.335586680 0.542269460 0.517668290 O6 O -0.252641770 0.321851580 0.562118800 H1 H 0.246823900 0.611192520 0.633850870 H2 H 0.081840810 0.472645380 0.615323140 H3 H -0.064788920 0.862235860 0.536786750 H4 H 0.240791990 0.718727950 0.732415810 H5 H 0.106121620 0.985043580 0.558486000 H6 H 0.426735220 0.618604910 0.558577140 H7 H 0.094164340 1.108317050 0.653873470 H8 H 0.280125780 1.008208900 0.480044100 H9 H 0.228925050 0.836114440 0.821437930 H10 H 0.089225410 1.207267840 0.746612130 H11 H 0.449438300 1.013334090 0.409875380 H12 H 0.589118130 0.642158400 0.484697610 H13 H -0.079054190 0.359409940 0.594649310 H14 H -0.218739960 0.730569130 0.519817870 #END data_TH5_01525 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 16.2991 _cell_length_b 16.2991 _cell_length_c 46.2554 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.130859260 0.503125910 0.295563370 C2 C 0.257598690 0.733439500 0.304632830 C3 C 0.129278720 0.435679300 0.244562790 C4 C 0.174548350 0.403209100 0.221490570 C5 C 0.254963760 0.586440670 0.300111700 C6 C 0.260449430 0.401293570 0.222828060 C7 C 0.171698330 0.735355570 0.303296440 C8 C 0.301170640 0.431848470 0.247238700 C9 C 0.163092820 0.452867700 0.321048410 C10 C 0.127333700 0.662194010 0.300346340 C11 C 0.289837960 0.499581890 0.298038820 C12 C 0.256016950 0.463790590 0.269912660 C13 C 0.155947210 0.368411670 0.363620910 C14 C 0.169960520 0.465708040 0.268572990 C15 C 0.116594850 0.411954300 0.341484920 C16 C 0.168908210 0.588360160 0.298772160 C17 C 0.299228130 0.658359790 0.303021270 C18 C 0.288484520 0.408128010 0.344163520 C19 C 0.249149320 0.450950930 0.322389090 C20 C 0.241847800 0.366500500 0.364959780 C21 C 0.238502740 0.279349090 0.408902560 C22 C 0.144402310 0.281445170 0.407436490 C23 C 0.170393180 0.886968020 0.307900690 C24 C 0.264495330 0.884869750 0.309362020 C25 C 0.269199520 0.336804030 0.174355350 C26 C 0.175098340 0.338908500 0.172889230 N1 N 0.136604130 0.372162260 0.196790250 N2 N 0.303006080 0.368452760 0.199380740 N3 N 0.112003440 0.326128710 0.384758660 N4 N 0.278405900 0.322429200 0.387352830 N5 N 0.132835350 0.811409110 0.304982180 N6 N 0.299235250 0.807696910 0.307573550 O1 O 0.102130420 0.246372080 0.424945150 O2 O 0.274626520 0.242517920 0.427629510 O3 O 0.132347330 0.950406040 0.309223090 O4 O 0.304848990 0.946560140 0.311898260 O5 O 0.310320130 0.309357880 0.154921170 O6 O 0.137820070 0.313223360 0.152232330 H1 H 0.064065000 0.504617180 0.294523850 H2 H 0.062802900 0.436872040 0.243311130 H3 H 0.367687980 0.430079210 0.248056850 H4 H 0.060849740 0.664354800 0.299331640 H5 H 0.356632300 0.498097120 0.299078770 H6 H 0.050065050 0.413044980 0.340644480 H7 H 0.365737100 0.657553740 0.304077960 H8 H 0.354947820 0.406260930 0.345396130 H9 H 0.070821350 0.813765080 0.304048360 H10 H 0.361285070 0.807285250 0.308567600 H11 H 0.340389800 0.320485860 0.388601080 H12 H 0.049923840 0.326954260 0.384075220 H13 H 0.074602700 0.373142730 0.195510430 H14 H 0.365067940 0.366657450 0.200033690 #END data_TH5_01526 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.0021 _cell_length_b 21.2708 _cell_length_c 13.6811 _cell_angle_alpha 90.0 _cell_angle_beta 92.6719 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.580898440 0.835522290 0.528032170 C2 C 0.244117730 0.767874990 0.484879390 C3 C 0.610750730 0.940095050 0.624512650 C4 C 0.598661090 0.973150940 0.711975570 C5 C 0.412862060 0.784137520 0.583469950 C6 C 0.550123050 0.943799490 0.791274530 C7 C 0.292655730 0.797224050 0.405579600 C8 C 0.513620900 0.881362280 0.783192450 C9 C 0.644909440 0.777162840 0.563886120 C10 C 0.402058710 0.820129690 0.415563870 C11 C 0.491067060 0.781200700 0.674791330 C12 C 0.525867460 0.849083080 0.696602510 C13 C 0.789400960 0.698713420 0.567692840 C14 C 0.574495310 0.878487210 0.617160890 C15 C 0.740815520 0.752949050 0.526120650 C16 C 0.461487110 0.813541030 0.504027700 C17 C 0.304930330 0.761398250 0.574249260 C18 C 0.643684380 0.694211450 0.684792560 C19 C 0.596281740 0.747756650 0.643326280 C20 C 0.740859480 0.669359200 0.646987030 C21 C 0.887531270 0.587126960 0.654629300 C22 C 0.940704100 0.619281970 0.567763630 C23 C 0.120996830 0.781821940 0.300235790 C24 C 0.067820890 0.749675910 0.387109480 C25 C 0.572730400 1.040009350 0.892708550 C26 C 0.625893840 1.072164300 0.805836760 N1 N 0.633770820 1.035318220 0.723253810 N2 N 0.539744400 0.978461230 0.876866250 N3 N 0.886041990 0.672373370 0.532447340 N4 N 0.792007160 0.615508510 0.686049810 N5 N 0.229101780 0.802648230 0.318052660 N6 N 0.135080600 0.745790270 0.471664010 O1 O 1.024371440 0.599297520 0.533169820 O2 O 0.926910790 0.540360640 0.692414830 O3 O 0.071316150 0.788267630 0.222108920 O4 O -0.026166490 0.729346860 0.381363360 O5 O 0.560846730 1.066925150 0.969207880 O6 O 0.658292220 1.125871640 0.809956500 H1 H 0.618638580 0.858344130 0.466369840 H2 H 0.648439000 0.963251350 0.563564040 H3 H 0.476156800 0.859077910 0.845014080 H4 H 0.438853590 0.842776080 0.353723980 H5 H 0.453319680 0.758377690 0.736449030 H6 H 0.779057360 0.775311430 0.464755340 H7 H 0.266580200 0.738601110 0.635180890 H8 H 0.606772110 0.671126560 0.746191240 H9 H 0.263037810 0.823731920 0.260134190 H10 H 0.098912460 0.724490340 0.528278910 H11 H 0.757914970 0.593792670 0.743338690 H12 H 0.922048560 0.693048580 0.475206360 H13 H 0.668966570 1.057144530 0.666612540 H14 H 0.504850600 0.957894720 0.934757990 #END data_TH5_01527 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.6962 _cell_length_b 17.1784 _cell_length_c 23.0608 _cell_angle_alpha 90.0 _cell_angle_beta 53.1858 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.439009360 0.712821590 0.476691650 C2 C 0.238126970 0.532566000 0.407431870 C3 C 0.793147710 0.758707710 0.384868310 C4 C 0.933610090 0.791430730 0.317077660 C5 C 0.323333380 0.665310000 0.409169180 C6 C 0.887463640 0.812592990 0.270474030 C7 C 0.284265950 0.511403730 0.454037090 C8 C 0.700808690 0.801052170 0.291611350 C9 C 0.279420910 0.773787270 0.509574960 C10 C 0.350350850 0.567734960 0.478260680 C11 C 0.353603960 0.751986000 0.390441670 C12 C 0.563055200 0.768717100 0.358611480 C13 C 0.040178420 0.862598870 0.599508950 C14 C 0.609284130 0.747518060 0.405299940 C15 C 0.183893130 0.807235280 0.577464410 C16 C 0.369560360 0.644109310 0.455857240 C17 C 0.258018330 0.610082770 0.385000610 C18 C 0.091536080 0.849575900 0.484213590 C19 C 0.233185110 0.794986020 0.462888360 C20 C -0.005978310 0.883757440 0.552907980 C21 C -0.254724850 0.976297980 0.643424170 C22 C -0.204166870 0.953117570 0.694474550 C23 C 0.198555020 0.373585860 0.454440430 C24 C 0.148027670 0.396767200 0.403380190 C25 C 1.219627520 0.858825890 0.177346370 C26 C 1.270182900 0.835637630 0.228396610 N1 N 1.121076500 0.803948110 0.293827830 N2 N 1.031686680 0.844941100 0.203549510 N3 N -0.060488040 0.898080940 0.667346400 N4 N -0.149905450 0.939065980 0.577074170 N5 N 0.262301320 0.433629070 0.474964460 N6 N 0.172907780 0.474624330 0.384689160 O1 O -0.284916230 0.981254400 0.754035540 O2 O -0.377570000 1.023756430 0.660449590 O3 O 0.183279620 0.307441610 0.474965450 O4 O 0.090679420 0.349934510 0.381358370 O5 O 1.336646320 0.887138110 0.118536760 O6 O 1.429326420 0.844623460 0.212115830 H1 H 0.474887790 0.696364890 0.512930110 H2 H 0.830361280 0.742530240 0.420539520 H3 H 0.666582140 0.817634760 0.255128300 H4 H 0.385681200 0.550740940 0.514328180 H5 H 0.317720280 0.768436890 0.354203580 H6 H 0.218522300 0.791264960 0.613952950 H7 H 0.221900300 0.625853680 0.348917290 H8 H 0.054702750 0.866362720 0.448553790 H9 H 0.295047550 0.417469490 0.508610660 H10 H 0.139031410 0.489028480 0.351020230 H11 H -0.184816110 0.954936780 0.544017130 H12 H -0.028752030 0.883385750 0.701596960 H13 H 1.156557960 0.788946170 0.326892690 H14 H 1.000517190 0.860511720 0.169309370 #END data_TH5_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 13.3659 _cell_length_b 21.8023 _cell_length_c 24.6915 _cell_angle_alpha 90.0 _cell_angle_beta 91.711 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.238126170 1.032790580 0.342401640 C2 C 0.128770300 1.027458150 0.504579370 C3 C 0.415939920 1.078144860 0.329429170 C4 C 0.518716760 1.074598850 0.341964370 C5 C 0.231110720 0.989312370 0.433503000 C6 C 0.555774690 1.028470090 0.376653080 C7 C 0.091709470 1.073585320 0.469890810 C8 C 0.490094350 0.985840400 0.398844090 C9 C 0.215941560 0.968221680 0.321114320 C10 C 0.124747620 1.077461780 0.416673230 C11 C 0.306708890 0.947419410 0.406601130 C12 C 0.388765830 0.989674700 0.386260930 C13 C 0.151184540 0.891322930 0.259631590 C14 C 0.351641190 1.035886100 0.351508650 C15 C 0.165308490 0.953165500 0.273286820 C16 C 0.193984890 1.035523780 0.398752050 C17 C 0.198907950 0.985156280 0.486087950 C18 C 0.239451840 0.860860160 0.342701910 C19 C 0.253063070 0.922009150 0.355866540 C20 C 0.188235830 0.845194000 0.294321660 C21 C 0.123231090 0.763770860 0.232568140 C22 C 0.082639830 0.814303130 0.194567620 C23 C -0.015532930 1.115055980 0.541528070 C24 C 0.025073210 1.064528240 0.579530170 C25 C 0.729723250 1.066226890 0.368451430 C26 C 0.689126530 1.116762170 0.330454700 N1 N 0.586754170 1.116031260 0.320819420 N2 N 0.658540710 1.026674480 0.388016820 N3 N 0.100698390 0.873643580 0.211926800 N4 N 0.172469100 0.784284920 0.279127810 N5 N 0.022037840 1.114680760 0.489992570 N6 N 0.093822750 1.025323100 0.557187420 O1 O 0.038155500 0.802640020 0.152556430 O2 O 0.112579250 0.710009330 0.222210910 O3 O -0.076008570 1.152313910 0.555959270 O4 O -0.001562790 1.059694660 0.625623830 O5 O 0.817726490 1.061685470 0.380221680 O6 O 0.743305840 1.154327410 0.310572880 H1 H 0.209308550 1.068658960 0.315429380 H2 H 0.388022410 1.114030540 0.302531000 H3 H 0.519550540 0.950311220 0.425653560 H4 H 0.095589590 1.113346300 0.390148560 H5 H 0.335521350 0.911552440 0.433576420 H6 H 0.136328390 0.988520570 0.246149680 H7 H 0.227122290 0.949622520 0.513267830 H8 H 0.267834100 0.824797550 0.369273160 H9 H -0.005405490 1.148241290 0.465412420 H10 H 0.119911790 0.992266090 0.582707920 H11 H 0.198799850 0.750464130 0.303769600 H12 H 0.073506400 0.906445450 0.186470250 H13 H 0.561098880 1.149604830 0.295712750 H14 H 0.686409440 0.993622010 0.413004580 #END data_TH5_01529 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 20.3849 _cell_length_b 37.4823 _cell_length_c 14.5574 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.824699370 0.542877380 0.539760670 C2 C 0.869595530 0.430700280 0.549005680 C3 C 0.728200510 0.562949790 0.434709350 C4 C 0.661231790 0.560538920 0.413913420 C5 C 0.804362530 0.481683180 0.590566330 C6 C 0.620221280 0.538566250 0.466584560 C7 C 0.910607370 0.452672640 0.496337500 C8 C 0.646136940 0.518980690 0.540104630 C9 C 0.823055410 0.553430760 0.641164350 C10 C 0.898260560 0.489387930 0.490904830 C11 C 0.748801120 0.502211800 0.637240010 C12 C 0.712288730 0.521514840 0.560153250 C13 C 0.849959260 0.587367800 0.776255390 C14 C 0.753373090 0.543527800 0.507388060 C15 C 0.856899740 0.581243410 0.681797940 C16 C 0.845447470 0.503695200 0.537801210 C17 C 0.816193010 0.445419280 0.596300290 C18 C 0.774842800 0.537273540 0.787197090 C19 C 0.781972680 0.531417630 0.693931900 C20 C 0.808952670 0.565393860 0.828928110 C21 C 0.834758970 0.599349000 0.970637920 C22 C 0.879681770 0.623419720 0.912937810 C23 C 0.979776730 0.401149780 0.451048870 C24 C 0.934845700 0.377079040 0.508738750 C25 C 0.523328460 0.555064340 0.372680500 C26 C 0.568255030 0.579132360 0.314976780 N1 N 0.633359610 0.579538930 0.341412380 N2 N 0.553916660 0.536974500 0.443442030 N3 N 0.882947700 0.615025160 0.820617040 N4 N 0.803513630 0.572457410 0.922652550 N5 N 0.963156740 0.436891750 0.450434000 N6 N 0.883714900 0.394328840 0.552465690 O1 O 0.909860840 0.647899370 0.946380680 O2 O 0.827503470 0.603779070 1.052147670 O3 O 1.026250710 0.389469970 0.409364470 O4 O 0.943881480 0.345344700 0.515108280 O5 O 0.465416860 0.552275850 0.356889500 O6 O 0.547774710 0.596393000 0.251104750 H1 H 0.856589370 0.559962120 0.498805620 H2 H 0.759522630 0.580038230 0.393507740 H3 H 0.613966340 0.502049450 0.580445530 H4 H 0.930307400 0.506161840 0.449939870 H5 H 0.716914320 0.485124830 0.678193780 H6 H 0.888767410 0.598409990 0.641645140 H7 H 0.784747430 0.428175330 0.636883470 H8 H 0.743223950 0.520419220 0.828593350 H9 H 0.993206020 0.452421570 0.412129100 H10 H 0.854528540 0.378124460 0.590222500 H11 H 0.774077480 0.556815480 0.961583780 H12 H 0.912742340 0.631116650 0.783476560 H13 H 0.662365920 0.595514750 0.302748290 H14 H 0.523690960 0.521219390 0.480854790 #END data_TH5_01530 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 41.1659 _cell_length_b 11.5177 _cell_length_c 13.217 _cell_angle_alpha 90.0 _cell_angle_beta 120.4093 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.148917870 0.976560060 0.232970470 C2 C 0.036096740 1.045461060 0.158329110 C3 C 0.201801880 0.965379580 0.452377580 C4 C 0.215750420 0.910964700 0.561474030 C5 C 0.089260940 0.919306990 0.216787980 C6 C 0.195747180 0.819075910 0.574098040 C7 C 0.056098990 1.137348580 0.145700840 C8 C 0.161774010 0.781508410 0.477639970 C9 C 0.143733970 0.873552640 0.153210230 C10 C 0.092927710 1.119774060 0.168854290 C11 C 0.111897040 0.806500660 0.256333090 C12 C 0.148209240 0.835701990 0.370283200 C13 C 0.149357530 0.764138480 0.007790060 C14 C 0.168249030 0.927755350 0.357635850 C15 C 0.156525370 0.865258300 0.074806040 C16 C 0.109299780 1.011361130 0.204139750 C17 C 0.052900970 0.935898180 0.194122000 C18 C 0.116494920 0.681391060 0.100056070 C19 C 0.123693330 0.781498870 0.165853400 C20 C 0.129352130 0.672252850 0.020407310 C21 C 0.134216220 0.555167140 -0.128885700 C22 C 0.156130110 0.655825610 -0.142710410 C23 C 0.002231190 1.271680330 0.084825940 C24 C -0.019679590 1.171022580 0.098670310 C25 C 0.243768710 0.797491280 0.784809480 C26 C 0.265679940 0.898158140 0.770982400 N1 N 0.249416260 0.945487260 0.659771630 N2 N 0.210667140 0.767487690 0.684227240 N3 N 0.161615960 0.751296660 -0.072475720 N4 N 0.122861200 0.573302160 -0.048037270 N5 N 0.038280760 1.244860780 0.109901900 N6 N -0.000467480 1.066860090 0.134354390 O1 O 0.167659710 0.651220540 -0.210368040 O2 O 0.127495050 0.466695090 -0.185010370 O3 O -0.011280180 1.367263080 0.054157670 O4 O -0.051443600 1.182748010 0.079550340 O5 O 0.254858710 0.748476660 0.877334240 O6 O 0.295023040 0.933020720 0.851990190 H1 H 0.164470920 1.048011390 0.223152020 H2 H 0.217505840 1.036431820 0.443542530 H3 H 0.146507960 0.710301390 0.488352050 H4 H 0.108167140 1.191487280 0.158813230 H5 H 0.096341510 0.735054720 0.266148030 H6 H 0.172037730 0.935884640 0.064369340 H7 H 0.037171220 0.865346490 0.203623180 H8 H 0.101033980 0.609758980 0.109152590 H9 H 0.052372610 1.312048890 0.100390660 H10 H -0.015262980 1.001339170 0.143090930 H11 H 0.108453610 0.506221320 -0.039885920 H12 H 0.176097460 0.816929280 -0.082557330 H13 H 0.264173290 1.011743890 0.652010830 H14 H 0.196536840 0.701023830 0.694697030 #END data_TH5_01531 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.3617 _cell_length_b 17.1762 _cell_length_c 32.1389 _cell_angle_alpha 90.0 _cell_angle_beta 124.7766 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.065540340 0.617955750 0.845947960 C2 C -0.077293830 0.391453840 0.781879220 C3 C 0.006344100 0.677054030 0.903689530 C4 C 0.008348280 0.669888780 0.947590190 C5 C 0.062583090 0.475979600 0.850818150 C6 C 0.063674150 0.605057240 0.979284660 C7 C -0.132617140 0.456284090 0.750184200 C8 C 0.117050210 0.547322150 0.967110800 C9 C 0.200680750 0.610585180 0.867179810 C10 C -0.089805820 0.531384960 0.769066680 C11 C 0.167932170 0.497970170 0.904604890 C12 C 0.114659800 0.554852060 0.923708750 C13 C 0.391472990 0.644936400 0.880488260 C14 C 0.059236070 0.619801610 0.891957530 C15 C 0.267602160 0.660035540 0.857929410 C16 C 0.007158070 0.540927290 0.819066280 C17 C 0.020902790 0.401653430 0.832490940 C18 C 0.378309000 0.530301790 0.921346320 C19 C 0.256106390 0.545634780 0.898930190 C20 C 0.446797510 0.580102280 0.912179800 C21 C 0.646051440 0.612480970 0.927385580 C22 C 0.585444710 0.683502400 0.892667400 C23 C -0.279372130 0.372189210 0.677636440 C24 C -0.218774070 0.301169620 0.712358810 C25 C 0.013776840 0.653640340 1.038104820 C26 C -0.046839120 0.724657740 1.003382540 N1 N -0.043630260 0.725900330 0.961164670 N2 N 0.063541260 0.600312420 1.022560800 N3 N 0.463068880 0.692908550 0.872427970 N4 N 0.570239530 0.567313260 0.933817710 N5 N -0.230030020 0.443415590 0.700101150 N6 N -0.122854710 0.317830380 0.761497290 O1 O 0.641383860 0.727732250 0.883857970 O2 O 0.752486940 0.597550190 0.947507190 O3 O -0.364111810 0.365771160 0.633839490 O4 O -0.253037190 0.235584100 0.697491890 O5 O 0.017303460 0.645384060 1.076224480 O6 O -0.093824960 0.775564760 1.012571000 H1 H 0.022519810 0.668365750 0.821302150 H2 H -0.036714940 0.727472530 0.879411460 H3 H 0.159641350 0.497365960 0.991901310 H4 H -0.133279280 0.581181360 0.744214130 H5 H 0.210947080 0.447556360 0.929247510 H6 H 0.225652950 0.710382730 0.833457780 H7 H 0.063088390 0.351077360 0.856708260 H8 H 0.422013680 0.480270670 0.945939550 H9 H -0.270902610 0.489671990 0.676756440 H10 H -0.083830610 0.270455090 0.783930290 H11 H 0.611457230 0.520724590 0.956793290 H12 H 0.424379120 0.739952190 0.849627410 H13 H -0.083936800 0.773043680 0.938641640 H14 H 0.103151910 0.553826960 1.045816370 #END data_TH5_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 22.1151 _cell_length_b 11.6086 _cell_length_c 30.8623 _cell_angle_alpha 90.0 _cell_angle_beta 101.966 _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 0.140188090 0.318701760 0.569660030 C2 C 0.244258010 0.123509750 0.678645570 C3 C 0.028970140 0.382188950 0.574666820 C4 C -0.008754320 0.443998930 0.597724600 C5 C 0.202380510 0.300764380 0.644717750 C6 C 0.017662480 0.504150690 0.636409470 C7 C 0.217843570 0.063358190 0.639960710 C8 C 0.081830990 0.502552400 0.652077680 C9 C 0.186027200 0.411133140 0.561913420 C10 C 0.183492380 0.122599450 0.603472500 C11 C 0.189078670 0.430024390 0.641255000 C12 C 0.118722960 0.441325460 0.629117970 C13 C 0.245215170 0.525457360 0.520664920 C14 C 0.092258500 0.381066910 0.590362700 C15 C 0.202159230 0.437732710 0.522119270 C16 C 0.175916990 0.240503960 0.605963300 C17 C 0.236351320 0.242968390 0.680884140 C18 C 0.255025490 0.558090040 0.599529020 C19 C 0.212493750 0.471391260 0.600668460 C20 C 0.271635390 0.585603900 0.559349990 C21 C 0.333875140 0.706268980 0.518642160 C22 C 0.304934580 0.640378160 0.476264630 C23 C 0.259785650 -0.122164960 0.673118970 C24 C 0.288717270 -0.056272010 0.715498790 C25 C -0.085224820 0.571806130 0.645815750 C26 C -0.114163790 0.505904510 0.603439880 N1 N -0.072789620 0.447950520 0.583346830 N2 N -0.021617190 0.564471030 0.658285050 N3 N 0.263083680 0.555696350 0.481431360 N4 N 0.314265360 0.672206200 0.556370610 N5 N 0.226889370 -0.055424570 0.639198740 N6 N 0.278062250 0.061098160 0.714135000 O1 O 0.318060920 0.661567900 0.441040960 O2 O 0.371103590 0.782366190 0.518721990 O3 O 0.265579270 -0.225030690 0.669917040 O4 O 0.318608080 -0.104242120 0.747606480 O5 O -0.116175520 0.625982210 0.666596750 O6 O -0.169225200 0.505165750 0.588918430 H1 H 0.119648430 0.271927390 0.539579990 H2 H 0.008055890 0.335917610 0.544753610 H3 H 0.101814700 0.549403980 0.682058110 H4 H 0.163235850 0.075218340 0.573683080 H5 H 0.209620590 0.476790980 0.671336420 H6 H 0.181979450 0.391698660 0.491982700 H7 H 0.256994600 0.288716550 0.710986440 H8 H 0.275750670 0.605174800 0.629285680 H9 H 0.208094160 -0.100033900 0.611487000 H10 H 0.297412420 0.103363820 0.742295760 H11 H 0.333734280 0.716401470 0.584032310 H12 H 0.244400360 0.513013920 0.453222630 H13 H -0.092536580 0.404915440 0.555463600 H14 H -0.003211490 0.608322310 0.686270070 #END data_TH5_01533 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.2643 _cell_length_b 18.1596 _cell_length_c 11.6914 _cell_angle_alpha 90.0 _cell_angle_beta 70.5533 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.153605250 0.525779750 0.178959280 C2 C 0.246814410 0.612538010 -0.184465700 C3 C 0.277603280 0.465612010 0.257429910 C4 C 0.360177000 0.473945170 0.283685650 C5 C 0.229593430 0.618972210 0.027422700 C6 C 0.406357930 0.541907310 0.264409930 C7 C 0.200631100 0.544577770 -0.165190550 C8 C 0.370015060 0.601606480 0.218854930 C9 C 0.094072200 0.588174910 0.253111040 C10 C 0.168812210 0.513772970 -0.048693120 C11 C 0.239072970 0.651558580 0.143283810 C12 C 0.288484300 0.592902230 0.193180260 C13 C -0.041083790 0.645551060 0.393727450 C14 C 0.242218900 0.524817650 0.212493160 C15 C 0.003975020 0.582634360 0.332463800 C16 C 0.183328600 0.550888290 0.046732480 C17 C 0.261227480 0.649768440 -0.087264240 C18 C 0.096379080 0.718630090 0.293883860 C19 C 0.140335010 0.656260790 0.233797530 C20 C 0.005093940 0.713514160 0.374446080 C21 C -0.132054610 0.775834380 0.518496390 C22 C -0.182641520 0.701384220 0.539614980 C23 C 0.216202440 0.534772590 -0.382695020 C24 C 0.266802770 0.609218180 -0.403812690 C25 C 0.530122820 0.492643330 0.336857000 C26 C 0.479537170 0.418191750 0.357963610 N1 N 0.398830170 0.416057260 0.329112200 N2 N 0.488290130 0.547708440 0.291770740 N3 N -0.131843080 0.643008210 0.474663270 N4 N -0.042390830 0.774663520 0.437308590 N5 N 0.187817790 0.509475510 -0.264500810 N6 N 0.277273670 0.641126500 -0.301837500 O1 O -0.261256890 0.694766580 0.608269690 O2 O -0.168519590 0.831238790 0.569573020 O3 O 0.202453810 0.501056450 -0.464085490 O4 O 0.295220740 0.637520340 -0.502799100 O5 O 0.601403350 0.501970510 0.358326380 O6 O 0.508677960 0.365488410 0.397005980 H1 H 0.117695310 0.472934760 0.193945080 H2 H 0.242395510 0.412768390 0.272682810 H3 H 0.406308340 0.653981200 0.204259250 H4 H 0.133143480 0.461133480 -0.034749090 H5 H 0.274983040 0.704403570 0.128288710 H6 H -0.032394080 0.530287260 0.348037110 H7 H 0.297054460 0.702349600 -0.103161080 H8 H 0.131503060 0.771505050 0.279603720 H9 H 0.154577610 0.460358380 -0.251982600 H10 H 0.310741060 0.690159790 -0.317158380 H11 H -0.009939010 0.824121260 0.424321690 H12 H -0.166088050 0.594310730 0.489512080 H13 H 0.366270660 0.366638960 0.343486350 H14 H 0.522423070 0.596447240 0.278319600 #END data_TH5_01534 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 11.1012 _cell_length_b 42.5798 _cell_length_c 25.374 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.404964370 0.388321850 0.273603990 C2 C 0.751559680 0.389221350 0.197496730 C3 C 0.293968310 0.441797610 0.284130420 C4 C 0.243456980 0.468161180 0.259553120 C5 C 0.535018560 0.391044820 0.195953690 C6 C 0.245770140 0.470812860 0.204495650 C7 C 0.749247630 0.386568530 0.252553510 C8 C 0.298600210 0.447104320 0.173958110 C9 C 0.339202350 0.361446030 0.245900430 C10 C 0.638902120 0.386159850 0.279359060 C11 C 0.409247030 0.393229270 0.171708130 C12 C 0.348249950 0.421164490 0.198535880 C13 C 0.225205880 0.313608540 0.238446700 C14 C 0.345930400 0.418507690 0.253692820 C15 C 0.281528660 0.336404540 0.269737110 C16 C 0.532702080 0.388387990 0.251110100 C17 C 0.643528960 0.391467660 0.169185290 C18 C 0.286167730 0.341708330 0.159565770 C19 C 0.341523140 0.364101740 0.190743230 C20 C 0.227525730 0.316258830 0.183389370 C21 C 0.110119020 0.267075780 0.173129730 C22 C 0.107581490 0.264171930 0.233442650 C23 C 0.972346160 0.384557700 0.256719890 C24 C 0.974879450 0.387466710 0.196406900 C25 C 0.140283360 0.522123240 0.207960580 C26 C 0.137758060 0.519219540 0.268274200 N1 N 0.189992710 0.492305210 0.288373210 N2 N 0.194475190 0.497442370 0.181719600 N3 N 0.165835410 0.287907960 0.260459770 N4 N 0.170333440 0.293041370 0.153805300 N5 N 0.858877040 0.384394680 0.279114680 N6 N 0.863355670 0.389530710 0.172462110 O1 O 0.058003300 0.242600540 0.255414650 O2 O 0.062636810 0.247926730 0.144855040 O3 O 1.063456080 0.382563960 0.282478750 O4 O 1.068099810 0.387900460 0.171917890 O5 O 0.097763290 0.544471560 0.185352400 O6 O 0.093145080 0.539150220 0.295915870 H1 H 0.403168500 0.386259490 0.316415070 H2 H 0.291702560 0.439972960 0.326777800 H3 H 0.299920860 0.449386090 0.131365120 H4 H 0.638110160 0.384098980 0.321986260 H5 H 0.411052530 0.395291300 0.128897080 H6 H 0.279208070 0.334132690 0.312323490 H7 H 0.646316660 0.393511420 0.126571770 H8 H 0.287440520 0.343539500 0.116911210 H9 H 0.858640030 0.382465480 0.318882860 H10 H 0.866456950 0.391435380 0.132713620 H11 H 0.171247850 0.294638880 0.113997500 H12 H 0.163412490 0.285675780 0.300169340 H13 H 0.187659430 0.490721740 0.328171510 H14 H 0.195469400 0.499687250 0.142000240 #END data_TH5_01535 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 33.9013 _cell_length_b 7.7528 _cell_length_c 10.9237 _cell_angle_alpha 90.0 _cell_angle_beta 79.8231 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.142398630 0.308759440 0.533952260 C2 C 0.217653450 0.620743130 0.261480520 C3 C 0.129875290 0.416307220 0.763262640 C4 C 0.115061590 0.546574050 0.847929460 C5 C 0.155098160 0.558554220 0.395923360 C6 C 0.098296420 0.696122860 0.806330170 C7 C 0.234418350 0.471192870 0.303075350 C8 C 0.096328590 0.715563460 0.680020370 C9 C 0.106137350 0.271425730 0.472527970 C10 C 0.211275470 0.364913020 0.391707620 C11 C 0.111371490 0.585532290 0.456962350 C12 C 0.111020770 0.586366110 0.597087780 C13 C 0.056337630 0.099336300 0.397695880 C14 C 0.127815490 0.436545420 0.638762700 C15 C 0.089831730 0.111328220 0.456233760 C16 C 0.171893560 0.408735770 0.437595820 C17 C 0.177727140 0.664174910 0.308470340 C18 C 0.056286530 0.410575040 0.372979650 C19 C 0.089342570 0.421244000 0.430848970 C20 C 0.039574020 0.248882440 0.356088600 C21 C -0.012545040 0.078500120 0.277020360 C22 C 0.005819670 -0.085321820 0.322595350 C23 C 0.299681430 0.528276570 0.166419740 C24 C 0.281317010 0.692113810 0.120862010 C25 C 0.084376390 0.816559750 1.019982220 C26 C 0.102744930 0.652740590 1.065550910 N1 N 0.116408340 0.532693450 0.974378460 N2 N 0.083932600 0.822391280 0.893795460 N3 N 0.038739560 -0.058789240 0.378952510 N4 N 0.006266910 0.230904000 0.298348700 N5 N 0.274248980 0.432984180 0.253809650 N6 N 0.241772150 0.722674550 0.173226730 O1 O -0.007720230 -0.226864850 0.309745690 O2 O -0.041388840 0.073441180 0.226222000 O3 O 0.333947370 0.486534670 0.128139370 O4 O 0.300284370 0.786880310 0.044638010 O5 O 0.071317630 0.931606050 1.090033860 O6 O 0.104993420 0.631310770 1.173565570 H1 H 0.155435400 0.192474030 0.566295610 H2 H 0.142793480 0.301044030 0.796428400 H3 H 0.083292630 0.831837930 0.648781720 H4 H 0.224541960 0.249434540 0.423290320 H5 H 0.098337440 0.701819750 0.424612280 H6 H 0.102579420 -0.005229900 0.488098030 H7 H 0.165036910 0.780226920 0.275647200 H8 H 0.043080910 0.525547450 0.340425080 H9 H 0.286768780 0.325396680 0.282952780 H10 H 0.230079420 0.831085160 0.142303510 H11 H -0.006169910 0.337755340 0.267812270 H12 H 0.050517030 -0.167924080 0.408494390 H13 H 0.128436100 0.425439720 1.005802340 H14 H 0.071742730 0.931117040 0.865142940 #END data_TH5_01536 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.6699 _cell_length_b 15.748 _cell_length_c 13.0706 _cell_angle_alpha 90.0 _cell_angle_beta 110.0635 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.413532580 1.246320660 0.065573900 C2 C 0.293005090 1.407889970 -0.026313350 C3 C 0.401100300 1.087291220 0.008774750 C4 C 0.385753020 1.027843100 -0.075818210 C5 C 0.352993070 1.330705490 -0.065992780 C6 C 0.367937110 1.055331680 -0.184306000 C7 C 0.310821470 1.380404580 0.082174520 C8 C 0.365448550 1.142296920 -0.208313960 C9 C 0.448553020 1.297794700 0.031529800 C10 C 0.349994630 1.327713380 0.116518560 C11 C 0.380560000 1.297195100 -0.135206020 C12 C 0.380669850 1.200539820 -0.124327770 C13 C 0.521279450 1.365838710 0.051947340 C14 C 0.398518840 1.173001460 -0.015644020 C15 C 0.493517090 1.317780680 0.095901400 C16 C 0.370841070 1.303168610 0.042690500 C17 C 0.314342940 1.382715820 -0.100575020 C18 C 0.457866100 1.372794530 -0.121181050 C19 C 0.430704570 1.325335960 -0.077153060 C20 C 0.503462920 1.393332550 -0.056537530 C21 C 0.577594460 1.464747990 -0.040572970 C22 C 0.597111130 1.434632260 0.078268740 C23 C 0.249826740 1.458694290 0.128158880 C24 C 0.230306700 1.488797540 0.009310590 C25 C 0.353931590 0.906992820 -0.251407520 C26 C 0.373444830 0.876880500 -0.132562660 N1 N 0.387577730 0.940735950 -0.055698510 N2 N 0.353065120 0.993984530 -0.265853970 N3 N 0.566818410 1.387731370 0.113269370 N4 N 0.532304390 1.440993810 -0.096881110 N5 N 0.288490920 1.407000430 0.153244820 N6 N 0.253980650 1.460249430 -0.056908030 O1 O 0.636201940 1.451037910 0.136504000 O2 O 0.600428330 1.506230180 -0.081351140 O3 O 0.232424890 1.479031490 0.194519230 O4 O 0.196638940 1.534205840 -0.023348100 O5 O 0.340358810 0.857744660 -0.326481890 O6 O 0.376124820 0.802544960 -0.108622230 H1 H 0.427385330 1.224948320 0.149931810 H2 H 0.414834400 1.065343840 0.092479010 H3 H 0.351597520 1.162907050 -0.292571640 H4 H 0.363509100 1.306789910 0.200681900 H5 H 0.366704780 1.318571420 -0.219561940 H6 H 0.507643920 1.296810570 0.179975160 H7 H 0.300275730 1.404351640 -0.184373330 H8 H 0.444408670 1.394391960 -0.205065440 H9 H 0.300961020 1.387666250 0.231850940 H10 H 0.240717230 1.480605850 -0.134990230 H11 H 0.519921480 1.461295460 -0.175087330 H12 H 0.580165270 1.368333410 0.191748350 H13 H 0.400352050 0.919923720 0.022246570 H14 H 0.340113560 1.012871540 -0.344594780 #END data_TH5_01537 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 13.1894 _cell_length_b 32.6937 _cell_length_c 13.6162 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.964299710 0.110709360 0.903546000 C2 C 0.836157090 0.174469970 0.656309080 C3 C 1.045539700 0.154654200 1.042154010 C4 C 1.032574270 0.185075820 1.113547140 C5 C 0.831528400 0.150927560 0.823620040 C6 C 0.937611070 0.203600060 1.126165480 C7 C 0.931117720 0.155944800 0.643688860 C8 C 0.855515080 0.191722980 1.067402010 C9 C 0.881202240 0.080229240 0.931259100 C10 C 0.976360460 0.134793810 0.721730760 C11 C 0.788549460 0.144992550 0.926897620 C12 C 0.868976650 0.161674720 0.997111000 C13 C 0.808012710 0.014741520 0.969442560 C14 C 0.964111020 0.143116410 0.984471230 C15 C 0.892405410 0.038500080 0.943881060 C16 C 0.926661800 0.132369710 0.810977980 C17 C 0.786334480 0.171863640 0.746984100 C18 C 0.702379140 0.075566170 0.969120330 C19 C 0.786066140 0.098786560 0.943896840 C20 C 0.713048160 0.033264920 0.982054290 C21 C 0.633165160 -0.033369680 1.022013850 C22 C 0.737194030 -0.053661480 1.008194760 C23 C 0.940323080 0.179337200 0.470629820 C24 C 0.836300180 0.199634310 0.484457580 C25 C 1.003745020 0.247726580 1.259784610 C26 C 1.107775600 0.227436240 1.245956210 N1 N 1.112120570 0.197843000 1.173613520 N2 N 0.928164850 0.233727600 1.198056200 N3 N 0.815135450 -0.027428090 0.983049170 N4 N 0.631174000 0.008454420 1.007476250 N5 N 0.977935910 0.159309980 0.552239930 N6 N 0.793980660 0.195192590 0.576684160 O1 O 0.749412520 -0.089994360 1.018685900 O2 O 0.558720590 -0.052796120 1.044034710 O3 O 0.985578840 0.180901940 0.393656560 O4 O 0.794897350 0.218113400 0.419008690 O5 O 0.989595410 0.274042490 1.320450600 O6 O 1.180300360 0.236850450 1.295094410 H1 H 1.038139790 0.096305240 0.893731740 H2 H 1.119365920 0.140506600 1.032982270 H3 H 0.782319940 0.206256540 1.077763270 H4 H 1.049893250 0.120563000 0.711191500 H5 H 0.714709230 0.159397440 0.936704190 H6 H 0.965581920 0.023859350 0.934293900 H7 H 0.712843000 0.186311240 0.755981130 H8 H 0.628529310 0.089603780 0.979057370 H9 H 1.046538400 0.146086570 0.542018110 H10 H 0.725437630 0.208727160 0.584692620 H11 H 0.562113210 0.021396830 1.016841390 H12 H 0.883226480 -0.041239030 0.974187540 H13 H 1.181154630 0.184748520 1.165346750 H14 H 0.860044810 0.247383900 1.208022380 #END data_TH5_01538 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 22.7263 _cell_length_b 53.2005 _cell_length_c 10.6446 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.354854300 0.424985680 0.163434930 C2 C 0.514101510 0.459665680 0.029489030 C3 C 0.265570220 0.454220770 0.209265200 C4 C 0.225018860 0.471758930 0.162900440 C5 C 0.415471290 0.444346900 0.000145210 C6 C 0.227043160 0.479040590 0.036409960 C7 C 0.512078540 0.452383380 0.155977310 C8 C 0.269621980 0.468792320 -0.043846810 C9 C 0.346245660 0.402976920 0.072963500 C10 C 0.461331760 0.441011340 0.204552800 C11 C 0.358601550 0.438461990 -0.070663190 C12 C 0.309478300 0.451495000 0.002689740 C13 C 0.330086270 0.360103820 0.010013830 C14 C 0.307449560 0.444199810 0.129408280 C15 C 0.337220970 0.378081050 0.105008200 C16 C 0.413443990 0.437051940 0.126862850 C17 C 0.465380510 0.455583440 -0.048562550 C18 C 0.341278000 0.392650930 -0.148102570 C19 C 0.348275760 0.410271450 -0.053756190 C20 C 0.332114620 0.367384940 -0.116476440 C21 C 0.315546190 0.323534250 -0.187282310 C22 C 0.313326350 0.315557940 -0.048717650 C23 C 0.613655320 0.467827860 0.192137540 C24 C 0.615869500 0.475807580 0.053575520 C25 C 0.142181330 0.507794440 0.065022410 C26 C 0.139966840 0.499819130 0.203590370 N1 N 0.181929500 0.482435740 0.239354980 N2 N 0.185851240 0.496541730 -0.005673350 N3 N 0.320873110 0.334769270 0.037158520 N4 N 0.324804600 0.348873840 -0.207872330 N5 N 0.561558410 0.456806760 0.230189750 N6 N 0.565479150 0.470911540 -0.014837340 O1 O 0.305522780 0.293984760 -0.017742930 O2 O 0.309581580 0.308606990 -0.271746020 O3 O 0.654717800 0.471021690 0.262291470 O4 O 0.658773770 0.485652320 0.008293490 O5 O 0.108033910 0.522851410 0.021615150 O6 O 0.103978260 0.508233510 0.275632350 H1 H 0.353281850 0.419323540 0.261790270 H2 H 0.263622580 0.448710220 0.307335880 H3 H 0.270809940 0.474556430 -0.141608300 H4 H 0.460219450 0.435445410 0.302604780 H5 H 0.360178580 0.444124640 -0.169017470 H6 H 0.335576420 0.372247240 0.202636400 H7 H 0.467402090 0.461290380 -0.146345560 H8 H 0.342774710 0.398089930 -0.246309220 H9 H 0.560751160 0.451648290 0.321723510 H10 H 0.567591380 0.476272420 -0.105984900 H11 H 0.326159310 0.353847710 -0.299631790 H12 H 0.319305710 0.329226840 0.128084830 H13 H 0.179926970 0.477362950 0.330924960 H14 H 0.186767370 0.501983550 -0.096791930 #END data_TH5_01539 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.4819 _cell_length_b 10.6321 _cell_length_c 22.0927 _cell_angle_alpha 90.0 _cell_angle_beta 104.7286 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.449631220 0.174031280 0.271097300 C2 C 0.509798730 -0.085081730 0.425835180 C3 C 0.435610020 0.081469650 0.160288800 C4 C 0.381176180 -0.000535800 0.112713450 C5 C 0.391349040 0.013115560 0.335116670 C6 C 0.291727580 -0.073018010 0.120370670 C7 C 0.599246190 -0.012597550 0.418179850 C8 C 0.256621610 -0.063573440 0.175611880 C9 C 0.353607300 0.253862120 0.280935110 C10 C 0.584333880 0.073228800 0.368600160 C11 C 0.284087880 0.039886710 0.285269490 C12 C 0.310815280 0.017594200 0.222331390 C13 C 0.254355770 0.442733960 0.292210060 C14 C 0.400424140 0.090209320 0.214659780 C15 C 0.349130980 0.383742300 0.282694360 C16 C 0.480958640 0.085728700 0.327446470 C17 C 0.405340870 -0.071816840 0.383920100 C18 C 0.170146510 0.238705490 0.298023660 C19 C 0.263998100 0.181249320 0.288608550 C20 C 0.164910240 0.370252870 0.299871680 C21 C 0.058414160 0.561542720 0.311844710 C22 C 0.156399540 0.640942540 0.303453970 C23 C 0.725523070 -0.110405260 0.511341130 C24 C 0.627537970 -0.189818390 0.519724030 C25 C 0.267722440 -0.169976410 0.015652670 C26 C 0.365715700 -0.090582220 0.007266640 N1 N 0.413297230 -0.012944650 0.057003140 N2 N 0.240024510 -0.153354390 0.071836300 N3 N 0.245565220 0.573293450 0.294380820 N4 N 0.072297500 0.432886220 0.309224950 N5 N 0.701677110 -0.028873800 0.460978040 N6 N 0.528403490 -0.169277200 0.475810760 O1 O 0.155005520 0.754433030 0.304754470 O2 O -0.024619590 0.608884730 0.320124420 O3 O 0.816715130 -0.119127950 0.546472000 O4 O 0.637098890 -0.264713290 0.561834130 O5 O 0.218772360 -0.241683000 -0.024237030 O6 O 0.398414740 -0.096152070 -0.039607130 H1 H 0.519185100 0.230391390 0.265144970 H2 H 0.504762160 0.137164140 0.153891210 H3 H 0.187292100 -0.120102060 0.181070120 H4 H 0.654122590 0.128883870 0.363090810 H5 H 0.214539100 -0.016477090 0.291226160 H6 H 0.417915170 0.440720480 0.276815300 H7 H 0.336642770 -0.128376640 0.390266020 H8 H 0.100450070 0.183466580 0.304007420 H9 H 0.767052380 0.022823640 0.456051820 H10 H 0.464593590 -0.222273160 0.481937540 H11 H 0.007046180 0.381797850 0.314829320 H12 H 0.309502970 0.626886440 0.288927510 H13 H 0.477774530 0.038781690 0.050801770 H14 H 0.175306260 -0.206301100 0.076690190 #END data_TH5_01540 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 16.7184 _cell_length_b 38.8567 _cell_length_c 10.8588 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.810380140 0.893043520 0.993304430 C2 C 0.900627670 0.836276990 1.304145220 C3 C 0.698515180 0.938165400 1.034760870 C4 C 0.675093400 0.968215080 1.096315270 C5 C 0.892014710 0.887222750 1.179002540 C6 C 0.728785660 0.985034860 1.175115660 C7 C 0.846938210 0.819456680 1.225343860 C8 C 0.805954730 0.971821980 1.192446890 C9 C 0.886494660 0.904876300 0.927797440 C10 C 0.815695010 0.836718590 1.122765190 C11 C 0.909749640 0.924171760 1.139142420 C12 C 0.828578700 0.942150170 1.131339300 C13 C 0.977647590 0.912902670 0.758825360 C14 C 0.774789910 0.925300380 1.052394540 C15 C 0.904834530 0.900445240 0.804622770 C16 C 0.838226670 0.870372400 1.100060220 C17 C 0.923133940 0.870377240 1.280452610 C18 C 1.012278600 0.934098660 0.962305210 C19 C 0.940285730 0.921725410 1.006740800 C20 C 1.031342490 0.929720270 0.837626360 C21 C 1.127808290 0.938784200 0.667141380 C22 C 1.068989060 0.920360140 0.580819240 C23 C 0.853317320 0.766152740 1.350635680 C24 C 0.912127150 0.784580000 1.436967160 C25 C 0.628525230 1.030051800 1.224104840 C26 C 0.569705340 1.011624790 1.137789560 N1 N 0.598935730 0.982264820 1.081821250 N2 N 0.702943990 1.014846790 1.234470000 N3 N 0.999065800 0.909118250 0.635475560 N4 N 1.103082220 0.941695300 0.788126330 N5 N 0.826209160 0.785535940 1.252439330 N6 N 0.930218150 0.818118020 1.405081880 O1 O 1.083264110 0.916095510 0.472912540 O2 O 1.191079410 0.949874130 0.631145890 O3 O 0.832519220 0.736796880 1.367952200 O4 O 0.940317420 0.770577920 1.526216970 O5 O 0.610563110 1.055979090 1.278763530 O6 O 0.502735410 1.022197880 1.120545550 H1 H 0.768631560 0.879964110 0.932032140 H2 H 0.656493480 0.925343190 0.973959820 H3 H 0.847058040 0.985039550 1.253650700 H4 H 0.774171060 0.823463510 1.062343340 H5 H 0.951499080 0.937248800 1.200419750 H6 H 0.863688160 0.887463430 0.742843860 H7 H 0.964738430 0.883162820 1.342027830 H8 H 1.054264220 0.947153740 1.022528350 H9 H 0.787498180 0.773051880 1.196359330 H10 H 0.969044550 0.829928230 1.462817190 H11 H 1.142459430 0.953894480 0.843909240 H12 H 0.960897350 0.897024480 0.577452400 H13 H 0.559497670 0.970400170 1.025222320 H14 H 0.741053950 1.027276860 1.291668580 #END data_TH5_01541 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 12.4361 _cell_length_b 21.01 _cell_length_c 13.4875 _cell_angle_alpha 90.0 _cell_angle_beta 63.092 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.017683800 0.828529440 0.877189700 C2 C 0.398086710 0.869415480 0.716599110 C3 C -0.129379100 0.922681760 0.905277190 C4 C -0.167796680 0.970620080 0.856352440 C5 C 0.208813270 0.850388250 0.713669420 C6 C -0.111485640 0.978124620 0.740540040 C7 C 0.341778170 0.861908880 0.832409930 C8 C -0.016695990 0.937700050 0.673531780 C9 C 0.008109090 0.769279800 0.815881100 C10 C 0.218128840 0.848555720 0.888954350 C11 C 0.121901200 0.842418140 0.662853560 C12 C 0.020656650 0.890512670 0.722504200 C13 C -0.049006210 0.662620690 0.795017650 C14 C -0.035757830 0.882993770 0.838525790 C15 C -0.048367320 0.712650400 0.863450840 C16 C 0.152402060 0.842869590 0.829689890 C17 C 0.330808220 0.863575760 0.657205960 C18 C 0.064323210 0.727663630 0.631707150 C19 C 0.064525720 0.776796690 0.699858850 C20 C 0.007311580 0.670123090 0.679205390 C21 C -0.048937120 0.560536730 0.652280510 C22 C -0.110627090 0.552317380 0.779147750 C23 C 0.534248640 0.881156460 0.840847260 C24 C 0.595931190 0.889385600 0.713980400 C25 C -0.244929040 1.068811510 0.753497830 C26 C -0.306609140 1.060593750 0.880366570 N1 N -0.261706370 1.011905090 0.919786940 N2 N -0.152623380 1.026443420 0.695443040 N3 N -0.104622440 0.604570940 0.838671110 N4 N 0.004477770 0.619103520 0.614324980 N5 N 0.412190250 0.868123570 0.888119230 N6 N 0.521269600 0.882659270 0.663777410 O1 O -0.160655910 0.503494020 0.823158790 O2 O -0.047590100 0.518565210 0.590598790 O3 O 0.589140170 0.885816180 0.894895090 O4 O 0.702208620 0.900908980 0.662333570 O5 O -0.275422670 1.109544310 0.708283300 O6 O -0.388482570 1.094484210 0.940851960 H1 H -0.026099220 0.822693480 0.967241980 H2 H -0.173580320 0.917274430 0.995010480 H3 H 0.026287680 0.943913930 0.583963560 H4 H 0.175411110 0.842834650 0.978618470 H5 H 0.165692880 0.848254450 0.572801310 H6 H -0.092226660 0.706351650 0.953006780 H7 H 0.375271160 0.869471600 0.567567670 H8 H 0.107657940 0.732980070 0.541960030 H9 H 0.372781590 0.862825840 0.971768570 H10 H 0.563182870 0.888207910 0.580165290 H11 H 0.044762680 0.623815200 0.530555590 H12 H -0.145662380 0.598444610 0.922165100 H13 H -0.303233650 1.007072850 1.003538640 H14 H -0.112833140 1.032445570 0.611930600 #END data_TH5_01542 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 31.5642 _cell_length_b 31.5642 _cell_length_c 13.4711 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.153831570 -0.033910100 0.642610100 C2 C 0.069472270 0.026706390 0.849717120 C3 C 0.120401830 -0.084340210 0.511340460 C4 C 0.092167200 -0.089272470 0.431908880 C5 C 0.101442960 0.019705520 0.688460900 C6 C 0.068570220 -0.054562320 0.397891660 C7 C 0.093069950 -0.008002430 0.883735910 C8 C 0.073182240 -0.014884070 0.443272310 C9 C 0.181606960 0.002603920 0.606266510 C10 C 0.121012180 -0.028922410 0.819467760 C11 C 0.110160110 0.030328740 0.579655140 C12 C 0.101118240 -0.010295700 0.521627230 C13 C 0.246146590 0.039848450 0.568835920 C14 C 0.124758500 -0.045068400 0.555704620 C15 C 0.225402880 0.003710780 0.604718550 C16 C 0.125082590 -0.015066680 0.722540260 C17 C 0.073791710 0.040533730 0.751393860 C18 C 0.178185510 0.073168700 0.536659300 C19 C 0.157967530 0.037377630 0.572191040 C20 C 0.222550060 0.074559780 0.534825170 C21 C 0.287970640 0.114572580 0.494640550 C22 C 0.313819610 0.076548400 0.531901240 C23 C 0.061226460 -0.002404610 1.051554990 C24 C 0.035372830 0.035615650 1.014285730 C25 C 0.033862010 -0.098505530 0.268713150 C26 C 0.059709130 -0.136529930 0.305983020 N1 N 0.086568590 -0.128153690 0.384578560 N2 N 0.040857440 -0.060915830 0.318683370 N3 N 0.290210940 0.042609300 0.565651140 N4 N 0.244500830 0.109851000 0.499770770 N5 N 0.087770100 -0.020670560 0.982105960 N6 N 0.042061070 0.046567310 0.916209750 O1 O 0.352065760 0.076548230 0.531503370 O2 O 0.304681660 0.146247480 0.463184330 O3 O 0.058386400 -0.015243660 1.135707540 O4 O 0.010989600 0.054449010 1.067384350 O5 O 0.009219560 -0.101497320 0.200536840 O6 O 0.056597680 -0.171202310 0.268864280 H1 H 0.172179940 -0.060899260 0.669063430 H2 H 0.138519460 -0.111412810 0.537101640 H3 H 0.054764990 0.011781220 0.416370430 H4 H 0.139130970 -0.055759470 0.846544010 H5 H 0.091810560 0.057318410 0.553209220 H6 H 0.243966410 -0.022988300 0.630874490 H7 H 0.055378390 0.067435910 0.725803830 H8 H 0.160216310 0.100210620 0.510160540 H9 H 0.104600600 -0.045687330 1.007740230 H10 H 0.024807820 0.071677460 0.892708490 H11 H 0.227888980 0.135163140 0.474957960 H12 H 0.307678660 0.017790960 0.589970580 H13 H 0.103388010 -0.153513650 0.408332910 H14 H 0.023600080 -0.036144460 0.293299490 #END data_TH5_01543 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.8731 _cell_length_b 13.6357 _cell_length_c 30.954 _cell_angle_alpha 90.0 _cell_angle_beta 45.8514 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.657588530 0.520901550 0.712087450 C2 C 0.749817820 0.321803000 0.582528730 C3 C 0.417313740 0.483399690 0.825515430 C4 C 0.343451550 0.417790940 0.873544730 C5 C 0.755835740 0.366538310 0.656072360 C6 C 0.414802360 0.327960070 0.864450230 C7 C 0.678472800 0.411634190 0.591621170 C8 C 0.560087180 0.303642820 0.807316670 C9 C 0.818574460 0.532971280 0.690226540 C10 C 0.645759180 0.479195530 0.633260900 C11 C 0.789639240 0.354649740 0.695255370 C12 C 0.632169340 0.368821690 0.760162150 C13 C 1.041936180 0.618648040 0.659453890 C14 C 0.560691030 0.458815810 0.769273380 C15 C 0.893626970 0.620366900 0.679519740 C16 C 0.684358270 0.456530950 0.665182390 C17 C 0.788530300 0.299435880 0.615065040 C18 C 1.036411140 0.440614210 0.661314770 C19 C 0.890057760 0.442978090 0.681113310 C20 C 1.113292550 0.528817950 0.650355240 C21 C 1.346856740 0.612926190 0.618216930 C22 C 1.268691310 0.711331170 0.628182030 C23 C 0.668962350 0.369735160 0.516229190 C24 C 0.747105940 0.271323380 0.506272650 C25 C 0.194193130 0.281455730 0.971501130 C26 C 0.116025260 0.379858740 0.981462590 N1 N 0.198910530 0.438945030 0.931119170 N2 N 0.337124480 0.264929690 0.913502020 N3 N 1.122663960 0.704584990 0.647988670 N4 N 1.260894430 0.530570310 0.630361010 N5 N 0.641998160 0.430812150 0.558276790 N6 N 0.780215470 0.256800960 0.540659610 O1 O 1.331172180 0.788822480 0.619239160 O2 O 1.474444760 0.608435830 0.600982400 O3 O 0.633907610 0.391663880 0.489061800 O4 O 0.777137070 0.211257640 0.470815800 O5 O 0.134235570 0.223020170 1.011729540 O6 O -0.009064510 0.403402100 1.029988850 H1 H 0.602110150 0.590751470 0.719157490 H2 H 0.361082900 0.552751160 0.833035950 H3 H 0.614317390 0.233914720 0.800756790 H4 H 0.590497680 0.548527120 0.639962100 H5 H 0.845118470 0.284798110 0.688181710 H6 H 0.839417260 0.690300130 0.686421470 H7 H 0.843738500 0.229691630 0.607685470 H8 H 1.092677580 0.371470440 0.654128940 H9 H 0.590444470 0.495387870 0.564354100 H10 H 0.831692400 0.191633000 0.533608790 H11 H 1.313900340 0.466269530 0.623589440 H12 H 1.072620200 0.770022570 0.654350870 H13 H 0.145934170 0.503536780 0.938375680 H14 H 0.387204390 0.199786860 0.907626110 #END data_TH5_01544 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 24.1172 _cell_length_b 24.1172 _cell_length_c 24.1172 _cell_angle_alpha 117.2248 _cell_angle_beta 117.2248 _cell_angle_gamma 117.2248 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.140608380 0.330103080 0.839134610 C2 C 0.143881430 0.425263450 0.725695000 C3 C -0.060485120 0.131638990 0.698160710 C4 C -0.164663570 0.010768620 0.589363930 C5 C 0.124356460 0.317656540 0.724913860 C6 C -0.184046820 -0.042088790 0.509001730 C7 C 0.163268710 0.478124020 0.806059540 C8 C -0.099273620 0.025869010 0.537350880 C9 C 0.230651570 0.354333020 0.884223490 C10 C 0.163133270 0.450345690 0.845925820 C11 C 0.104736020 0.232280090 0.690407170 C12 C 0.003297670 0.145105480 0.644920910 C13 C 0.398529780 0.434028410 1.019461340 C14 C 0.022716910 0.198058210 0.725429240 C15 C 0.323569920 0.420272370 0.991453590 C16 C 0.143775960 0.370610380 0.805421540 C17 C 0.124340100 0.344568860 0.685110890 C18 C 0.284792720 0.314515040 0.830653440 C19 C 0.211236350 0.301383820 0.803718010 C20 C 0.379152160 0.381178390 0.939103330 C21 C 0.551279750 0.460840630 1.074735190 C22 C 0.572509490 0.518739020 1.162765530 C23 C 0.184327850 0.591537050 0.810645630 C24 C 0.163078920 0.533621620 0.722600060 C25 C -0.378116320 -0.237613880 0.364974410 C26 C -0.356886350 -0.179709670 0.453004850 N1 N -0.251378800 -0.060193460 0.557485840 N2 N -0.288928280 -0.162585820 0.401812230 N3 N 0.493448400 0.499562140 1.126294230 N4 N 0.455913390 0.397187180 0.970630070 N5 N 0.182325710 0.557884070 0.844077140 N6 N 0.144780230 0.455494010 0.688408280 O1 O 0.652813090 0.576796820 1.257025900 O2 O 0.613884330 0.470645770 1.095648750 O3 O 0.201507210 0.661461060 0.847642880 O4 O 0.162540910 0.555283720 0.686233250 O5 O -0.466725660 -0.341425660 0.270404220 O6 O -0.427813140 -0.235278320 0.431771650 H1 H 0.155682160 0.371206140 0.901623250 H2 H -0.046341270 0.171694060 0.759744990 H3 H -0.115142650 -0.015910790 0.474514530 H4 H 0.178227110 0.491758310 0.908137270 H5 H 0.089664020 0.191182510 0.627919260 H6 H 0.339343300 0.461551280 1.054282520 H7 H 0.109427270 0.304148470 0.622906860 H8 H 0.270566040 0.273971750 0.769070860 H9 H 0.196460310 0.596772260 0.902120020 H10 H 0.130905250 0.418029770 0.630376000 H11 H 0.443029950 0.359546360 0.913495680 H12 H 0.508559420 0.538262650 1.185223560 H13 H -0.238630850 -0.023263280 0.614609740 H14 H -0.304170580 -0.201997970 0.342876220 #END data_TH5_01545 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.6406 _cell_length_b 13.9346 _cell_length_c 31.4149 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.454825540 0.868437190 0.396656340 C2 C 0.385054400 0.568574980 0.402352200 C3 C 0.624222270 0.915090300 0.410923080 C4 C 0.715986490 0.905992630 0.398909850 C5 C 0.450511900 0.705888180 0.367386420 C6 C 0.739805360 0.848402430 0.364047030 C7 C 0.361232500 0.626164520 0.437214210 C8 C 0.671885390 0.799847510 0.341161900 C9 C 0.410535150 0.901481760 0.355101650 C10 C 0.382305920 0.724254250 0.437049710 C11 C 0.498906750 0.761853010 0.332135310 C12 C 0.581484730 0.809221420 0.353236100 C13 C 0.317605100 0.999628770 0.309361970 C14 C 0.557622660 0.866917280 0.388161410 C15 C 0.352555040 0.978938630 0.349859050 C16 C 0.426649010 0.763581550 0.402311830 C17 C 0.429973880 0.609012540 0.367287260 C18 C 0.400208110 0.863694100 0.280098290 C19 C 0.434394090 0.843785570 0.320175870 C20 C 0.341418290 0.942035340 0.274499650 C21 C 0.246752590 1.040512730 0.225720420 C22 C 0.220663650 1.103601780 0.263910890 C23 C 0.292626710 0.487323610 0.474884000 C24 C 0.318730530 0.424233800 0.436695210 C25 C 0.904160860 0.885962240 0.373502680 C26 C 0.878068730 0.949043990 0.411695660 N1 N 0.785781750 0.952973610 0.420759760 N2 N 0.831922800 0.841412470 0.353226330 N3 N 0.258924250 1.076821240 0.302328630 N4 N 0.305051360 0.965251670 0.234795390 N5 N 0.316615330 0.582917640 0.471410410 N6 N 0.362754200 0.471360750 0.403876540 O1 O 0.170234110 1.171677790 0.260364510 O2 O 0.218071050 1.056038810 0.190356120 O3 O 0.253884020 0.455142760 0.505656970 O4 O 0.301745900 0.339489090 0.435654240 O5 O 0.982427750 0.876306570 0.362191540 O6 O 0.934598200 0.991936240 0.432207240 H1 H 0.436302650 0.913216170 0.423764870 H2 H 0.606512470 0.959853730 0.437959340 H3 H 0.691053500 0.755445360 0.314224620 H4 H 0.363566400 0.768201500 0.464198440 H5 H 0.517426090 0.717068040 0.305028200 H6 H 0.333693050 1.023974380 0.376635910 H7 H 0.448109440 0.563799430 0.340460300 H8 H 0.418213260 0.819561460 0.252900760 H9 H 0.298975970 0.623597130 0.496815830 H10 H 0.379526890 0.428864530 0.378932960 H11 H 0.321635000 0.924315300 0.209316700 H12 H 0.241106430 1.119057860 0.327201540 H13 H 0.769632340 0.994808940 0.446010710 H14 H 0.850174210 0.800081750 0.328123300 #END data_TH5_01546 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 21.0 _cell_length_b 11.4695 _cell_length_c 39.0291 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.572818670 0.234244910 0.414834640 C2 C 0.761141860 0.382047330 0.411137460 C3 C 0.490329210 0.332455920 0.455384130 C4 C 0.456360190 0.433280000 0.464160060 C5 C 0.649905290 0.381270330 0.396434700 C6 C 0.464754560 0.535998900 0.445227480 C7 C 0.752748680 0.279327180 0.430068920 C8 C 0.507128050 0.538002080 0.417499940 C9 C 0.555592210 0.219969710 0.377013120 C10 C 0.692454110 0.227474360 0.432140800 C11 C 0.588355160 0.424348400 0.379795790 C12 C 0.540465250 0.438102460 0.409014530 C13 C 0.520097670 0.121184000 0.326110610 C14 C 0.532054730 0.335197230 0.427980890 C15 C 0.533796520 0.119631150 0.361245290 C16 C 0.641496450 0.278366040 0.415401050 C17 C 0.709250080 0.433025450 0.394256590 C18 C 0.550600200 0.325169300 0.323359560 C19 C 0.564003900 0.322872970 0.358045840 C20 C 0.528496070 0.223899690 0.307177380 C21 C 0.492295630 0.126886170 0.253823760 C22 C 0.483097740 0.014364410 0.274564040 C23 C 0.867019860 0.275306290 0.446104070 C24 C 0.876213270 0.387839690 0.425367720 C25 C 0.387137450 0.641917440 0.481640610 C26 C 0.377945630 0.529395220 0.502382210 N1 N 0.413728210 0.435251700 0.491539520 N2 N 0.429989800 0.634232880 0.454865110 N3 N 0.498011360 0.022501180 0.308966400 N4 N 0.514282730 0.221475990 0.272289670 N5 N 0.805691970 0.231641330 0.446448130 N6 N 0.821951930 0.430618060 0.409772920 O1 O 0.464155450 -0.074591550 0.261545320 O2 O 0.481005480 0.131678540 0.223527580 O3 O 0.910541230 0.228785320 0.460986520 O4 O 0.927392000 0.435081230 0.422977630 O5 O 0.358765420 0.730510700 0.488414950 O6 O 0.341920430 0.524245300 0.526439320 H1 H 0.566293090 0.154372710 0.429555850 H2 H 0.483481130 0.253390660 0.470205850 H3 H 0.513278330 0.617969520 0.403011360 H4 H 0.686468920 0.147963570 0.446864510 H5 H 0.594885810 0.504220130 0.365075010 H6 H 0.527131800 0.039662640 0.375667430 H7 H 0.716260690 0.512543640 0.379667910 H8 H 0.556939040 0.404227050 0.308468860 H9 H 0.800367600 0.157466200 0.460215090 H10 H 0.828747970 0.504803800 0.396199820 H11 H 0.520109150 0.294996510 0.258280350 H12 H 0.491715890 -0.052330950 0.322300950 H13 H 0.407171860 0.361729710 0.505454480 H14 H 0.435550970 0.709060760 0.441434280 #END data_TH5_01547 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 31.0318 _cell_length_b 31.0318 _cell_length_c 12.2029 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.149409330 0.182762080 0.471141790 C2 C -0.202812100 0.132098170 0.172094370 C3 C -0.094837740 0.246128740 0.454785980 C4 C -0.086926630 0.288399860 0.419777240 C5 C -0.198602010 0.185432710 0.314735530 C6 C -0.119682310 0.312149500 0.368684340 C7 C -0.170057840 0.108347670 0.223188040 C8 C -0.160382810 0.293652460 0.352543780 C9 C -0.189050760 0.188768610 0.543917260 C10 C -0.151524200 0.123342350 0.320708750 C11 C -0.210031000 0.226715510 0.376582370 C12 C -0.167914510 0.251912730 0.387343620 C13 C -0.233053570 0.181821450 0.705236890 C14 C -0.135099870 0.228120470 0.438530880 C15 C -0.194485440 0.173449110 0.649443120 C16 C -0.165787800 0.161639900 0.365920340 C17 C -0.217069160 0.170868730 0.218466710 C18 C -0.260032530 0.220968490 0.547202300 C19 C -0.221866510 0.212559840 0.492730990 C20 C -0.265810490 0.205568370 0.654142230 C21 C -0.312697980 0.199523240 0.818037660 C22 C -0.276814780 0.173508180 0.874008200 C23 C -0.172871230 0.052254720 0.078559870 C24 C -0.208749990 0.078274800 0.022582480 C25 C -0.071555380 0.375391140 0.346932580 C26 C -0.035671790 0.349373020 0.402895060 N1 N -0.046932490 0.308077680 0.434142350 N2 N -0.110384210 0.354083890 0.335166740 N3 N -0.240186380 0.167131550 0.811678990 N4 N -0.303642110 0.213131510 0.712699110 N5 N -0.156877780 0.069961650 0.174176110 N6 N -0.220329720 0.115967480 0.075206020 O1 O -0.280583680 0.159705780 0.966004280 O2 O -0.346358210 0.207400670 0.863411090 O3 O -0.159736430 0.018719650 0.041159530 O4 O -0.225503040 0.066420600 -0.061460990 O5 O -0.065981910 0.411870470 0.315617660 O6 O -0.000201010 0.364174120 0.418194460 H1 H -0.123939930 0.164294020 0.510869130 H2 H -0.069259940 0.228021850 0.494254320 H3 H -0.185516780 0.312314540 0.312904270 H4 H -0.126187200 0.104711910 0.359601590 H5 H -0.235500810 0.245181020 0.336849090 H6 H -0.169330410 0.155034270 0.689738890 H7 H -0.242445560 0.189007600 0.178259380 H8 H -0.285592650 0.239318580 0.508391390 H9 H -0.133254150 0.052456800 0.210131270 H10 H -0.244009840 0.132766830 0.037364260 H11 H -0.327587700 0.230235580 0.676873660 H12 H -0.216824220 0.149934120 0.849642560 H13 H -0.022957130 0.291324460 0.470899020 H14 H -0.133717750 0.371633570 0.298143300 #END data_TH5_01548 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 43.0625 _cell_length_b 11.9642 _cell_length_c 14.1919 _cell_angle_alpha 90.0 _cell_angle_beta 59.1729 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.378542350 0.465532440 0.329384350 C2 C 0.326737340 0.166953520 0.307726200 C3 C 0.340685270 0.648929660 0.388886490 C4 C 0.309946340 0.705497000 0.469232880 C5 C 0.337432320 0.306630130 0.409781430 C6 C 0.285525010 0.651419740 0.567450270 C7 C 0.351159340 0.221027220 0.209508980 C8 C 0.291816500 0.540717830 0.585422440 C9 C 0.395945130 0.427253870 0.394541950 C10 C 0.368786750 0.318549600 0.211761940 C11 C 0.333345380 0.365449390 0.511156220 C12 C 0.322221450 0.485505490 0.505686860 C13 C 0.443363610 0.401002400 0.434710500 C14 C 0.346687300 0.539681290 0.407292880 C15 C 0.431665140 0.441283360 0.365342650 C16 C 0.361897820 0.360803310 0.311386980 C17 C 0.319916670 0.210341580 0.408303360 C18 C 0.382798960 0.333062420 0.561872110 C19 C 0.371480110 0.373074950 0.492935250 C20 C 0.418943240 0.346918330 0.532923860 C21 C 0.466676460 0.317339740 0.578930830 C22 C 0.493428240 0.376582950 0.471340360 C23 C 0.341284210 0.079567410 0.099713470 C24 C 0.314527960 0.020336610 0.207308710 C25 C 0.246504610 0.819797210 0.635879240 C26 C 0.273255790 0.879033710 0.528282030 N1 N 0.302614200 0.815632710 0.454828700 N2 N 0.255306340 0.710877740 0.645088300 N3 N 0.479060950 0.412948570 0.409181660 N4 N 0.431755240 0.308175700 0.599433770 N5 N 0.357123090 0.174926830 0.111355190 N6 N 0.309816890 0.070173330 0.301614090 O1 O 0.524763540 0.390108680 0.443582830 O2 O 0.475723080 0.281527340 0.640816780 O3 O 0.347874380 0.044756810 0.011492270 O4 O 0.298823430 -0.063812710 0.208729160 O5 O 0.219724790 0.865701750 0.707007370 O6 O 0.268761450 0.974286610 0.509762120 H1 H 0.397531930 0.507578650 0.253011880 H2 H 0.359421570 0.691555770 0.313142070 H3 H 0.272742240 0.499619860 0.661737080 H4 H 0.387641810 0.359767160 0.135261130 H5 H 0.314355540 0.323396440 0.587524100 H6 H 0.450787620 0.483029750 0.289499150 H7 H 0.300963100 0.167835540 0.483864370 H8 H 0.364113360 0.291073230 0.638083740 H9 H 0.374689440 0.213048060 0.039753960 H10 H 0.292109150 0.030203010 0.371866460 H11 H 0.414434540 0.268950890 0.670625320 H12 H 0.497010780 0.451823330 0.338520100 H13 H 0.320003300 0.855777350 0.384305870 H14 H 0.237426600 0.672926260 0.716422880 #END data_TH5_01549 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.2822 _cell_length_b 23.2112 _cell_length_c 22.3566 _cell_angle_alpha 90.0 _cell_angle_beta 38.2019 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.342368020 0.647383590 0.700780810 C2 C 0.531511770 0.745150670 0.786971180 C3 C 0.623607860 0.629387490 0.516639230 C4 C 0.819485170 0.605902940 0.430682740 C5 C 0.520938010 0.658110580 0.732473590 C6 C 0.940276250 0.577709410 0.430551630 C7 C 0.410715610 0.773343830 0.787105910 C8 C 0.865319420 0.572972530 0.516375990 C9 C 0.230165820 0.595373540 0.768549740 C10 C 0.344870140 0.743580590 0.759691210 C11 C 0.565917680 0.595205920 0.700538920 C12 C 0.671830770 0.596276260 0.600888220 C13 C -0.049013530 0.526948340 0.884434190 C14 C 0.550819480 0.624519730 0.601019930 C15 C 0.031359560 0.575548800 0.826064450 C16 C 0.399927790 0.686354980 0.732606220 C17 C 0.586590490 0.687163210 0.759423730 C18 C 0.273052960 0.519136110 0.825811310 C19 C 0.351171380 0.567130010 0.768421550 C20 C 0.071769700 0.498757010 0.884308770 C21 C -0.210334920 0.426903540 1.003743550 C22 C -0.342650750 0.457787190 1.003883550 C23 C 0.415921670 0.864379460 0.843308280 C24 C 0.548267410 0.833496060 0.843152150 C25 C 1.222892490 0.557215410 0.254959470 C26 C 1.090577630 0.588104440 0.255101680 N1 N 0.900200530 0.609613980 0.343654430 N2 N 1.134191650 0.555000180 0.343399500 N3 N -0.248399220 0.505187750 0.943740320 N4 N -0.014426600 0.450578270 0.943500040 N5 N 0.359577960 0.831042500 0.815031460 N6 N 0.593560220 0.776427310 0.814778750 O1 O -0.516638720 0.441538940 1.053264920 O2 O -0.274074240 0.384920090 1.052994980 O3 O 0.365299590 0.914276360 0.866588880 O4 O 0.607928130 0.857664940 0.866291040 O5 O 1.392353010 0.536455740 0.182392790 O6 O 1.149811290 0.593084740 0.182651420 H1 H 0.248441910 0.669307000 0.700884800 H2 H 0.531335890 0.651125080 0.515957340 H3 H 0.960063840 0.551063140 0.515489200 H4 H 0.251415630 0.765806750 0.760043380 H5 H 0.659842890 0.573286290 0.700438090 H6 H -0.063425790 0.597057140 0.826695050 H7 H 0.680141640 0.665738820 0.759574820 H8 H 0.365265910 0.496998650 0.826248680 H9 H 0.272409200 0.851976820 0.815493580 H10 H 0.680867820 0.756643740 0.815038760 H11 H 0.070947600 0.429765210 0.944174180 H12 H -0.337478110 0.525094940 0.944604420 H13 H 0.814768070 0.629857860 0.342616980 H14 H 1.223204100 0.534519200 0.342173740 #END data_TH5_01550 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 30.5208 _cell_length_b 30.5208 _cell_length_c 13.6164 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.580000600 0.119685850 0.113709310 C2 C 0.661739460 0.134627960 0.369207710 C3 C 0.576167270 0.042383370 0.033455060 C4 C 0.565728950 -0.002073070 0.044081410 C5 C 0.595635460 0.111079610 0.288788840 C6 C 0.549564230 -0.017759970 0.133801440 C7 C 0.677903750 0.150316240 0.279489660 C8 C 0.543822210 0.010992840 0.212989600 C9 C 0.537186060 0.141752180 0.144478910 C10 C 0.652670750 0.146301070 0.193990440 C11 C 0.550084670 0.090654170 0.279756480 C12 C 0.554208240 0.054819650 0.201869530 C13 C 0.475755910 0.190817060 0.132077560 C14 C 0.570401350 0.070535060 0.111986670 C15 C 0.514814330 0.173920190 0.093464620 C16 C 0.611829310 0.126795250 0.198908050 C17 C 0.620324220 0.114908280 0.373525030 C18 C 0.482470340 0.142534340 0.273001440 C19 C 0.520992700 0.126038240 0.234363070 C20 C 0.459592560 0.175132680 0.221800470 C21 C 0.395513570 0.224969140 0.213211170 C22 C 0.413220670 0.242151840 0.114925290 C23 C 0.746795280 0.175332610 0.358189280 C24 C 0.729089410 0.158142840 0.456471660 C25 C 0.544004030 -0.093339530 0.068014030 C26 C 0.561715210 -0.076155720 -0.030268440 N1 N 0.570926430 -0.031838430 -0.032714300 N2 N 0.539613920 -0.062226440 0.141085710 N3 N 0.451930090 0.223258610 0.083653810 N4 N 0.420620200 0.192876720 0.257462600 N5 N 0.719267640 0.169699320 0.278608270 N6 N 0.687953730 0.139312580 0.452405560 O1 O 0.394456430 0.270198400 0.068671270 O2 O 0.361993580 0.238695060 0.248831070 O3 O 0.782296130 0.192518500 0.351514990 O4 O 0.749841170 0.161002530 0.531676670 O5 O 0.534660570 -0.131398790 0.080031300 O6 O 0.567131830 -0.099899360 -0.100130890 H1 H 0.592570430 0.131884410 0.043946880 H2 H 0.588657700 0.054192820 -0.036311590 H3 H 0.531288390 -0.001485140 0.282129720 H4 H 0.665488870 0.158552630 0.124908810 H5 H 0.537517650 0.078456970 0.349522660 H6 H 0.527043820 0.186287590 0.023951710 H7 H 0.608115010 0.102874030 0.443348850 H8 H 0.469675830 0.130619260 0.342400200 H9 H 0.731376900 0.181185910 0.214353060 H10 H 0.676718410 0.128137840 0.517725830 H11 H 0.408539810 0.181874340 0.322169470 H12 H 0.463196890 0.234912450 0.018782800 H13 H 0.582574920 -0.020992900 -0.097949920 H14 H 0.527911440 -0.074036450 0.205425240 #END data_TH5_01551 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.6617 _cell_length_b 12.5846 _cell_length_c 34.9573 _cell_angle_alpha 90.0 _cell_angle_beta 103.6143 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.448770870 1.261927930 0.445632200 C2 C 0.494137120 1.153658390 0.338061250 C3 C 0.423499790 1.463225000 0.451139200 C4 C 0.383221960 1.550253790 0.436058220 C5 C 0.417633910 1.210439880 0.376261540 C6 C 0.330010960 1.537446330 0.403111360 C7 C 0.547347740 1.166461740 0.371007930 C8 C 0.317023520 1.437597760 0.385210380 C9 C 0.397281050 1.181247030 0.452385110 C10 C 0.535431030 1.201510320 0.406775810 C11 C 0.350292900 1.238224150 0.384656600 C12 C 0.357025750 1.352128550 0.400284260 C13 C 0.347862700 1.052673570 0.487779370 C14 C 0.410332080 1.364958720 0.433291160 C15 C 0.399389300 1.123911790 0.486407740 C16 C 0.470940770 1.223268950 0.409267600 C17 C 0.428951610 1.175887280 0.340846640 C18 C 0.292916300 1.098273860 0.420479290 C19 C 0.343974830 1.168413010 0.419378270 C20 C 0.294654090 1.039860040 0.454831930 C21 C 0.241221370 0.906741010 0.489774530 C22 C 0.299510350 0.920774880 0.525866560 C23 C 0.628694980 1.108508690 0.333175960 C24 C 0.570404730 1.094492270 0.297082640 C25 C 0.299588560 1.727852270 0.404414500 C26 C 0.357882490 1.741884020 0.440504620 N1 N 0.394323520 1.650998500 0.452923350 N2 N 0.291247370 1.626189820 0.389100460 N3 N 0.347553610 0.992948850 0.521328730 N4 N 0.244481830 0.968124240 0.457503970 N5 N 0.611369870 1.143424920 0.366899500 N6 N 0.508293370 1.118614050 0.303078360 O1 O 0.302777190 0.871901860 0.555978110 O2 O 0.195921570 0.846190650 0.489819900 O3 O 0.685516180 1.090152880 0.331941790 O4 O 0.578663420 1.064471740 0.265776930 O5 O 0.263803570 1.800887290 0.390561070 O6 O 0.370668560 1.826611810 0.456716800 H1 H 0.490147100 1.271884440 0.471250390 H2 H 0.464564810 1.473991480 0.476657180 H3 H 0.275708760 1.428537780 0.359718420 H4 H 0.576974580 1.211163430 0.432103770 H5 H 0.308920020 1.228264310 0.359036790 H6 H 0.440351360 1.133239000 0.512075780 H7 H 0.388112600 1.165709640 0.315166410 H8 H 0.251500270 1.087761890 0.395137130 H9 H 0.650300740 1.152290270 0.390439050 H10 H 0.470373710 1.108996070 0.279033290 H11 H 0.205729120 0.958022670 0.433946980 H12 H 0.385652670 1.001343960 0.545354960 H13 H 0.432575640 1.661479000 0.476730170 H14 H 0.252643980 1.618171700 0.365326230 #END data_TH5_01552 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 43.9126 _cell_length_b 12.5176 _cell_length_c 12.2935 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.615706340 0.533391010 0.823816960 C2 C 0.705504430 0.439155290 0.721116480 C3 C 0.611349140 0.646093980 1.001052720 C4 C 0.619077640 0.740041390 1.056539910 C5 C 0.665258350 0.568154280 0.740235330 C6 C 0.637294530 0.817325450 1.005787630 C7 C 0.687287540 0.361870240 0.771864640 C8 C 0.647802710 0.800741440 0.899496650 C9 C 0.601488210 0.577487900 0.719577890 C10 C 0.657867790 0.388196820 0.806932730 C11 C 0.649420940 0.676420910 0.729888290 C12 C 0.640068380 0.707790450 0.845324570 C13 C 0.564008710 0.596832390 0.578243980 C14 C 0.621818060 0.630367710 0.896167830 C15 C 0.573797630 0.548433290 0.674890690 C16 C 0.647008750 0.490730420 0.791077670 C17 C 0.694321250 0.542850520 0.705378770 C18 C 0.610251180 0.703071850 0.573326530 C19 C 0.619738460 0.654909010 0.668731060 C20 C 0.582226300 0.674110730 0.527487160 C21 C 0.544444850 0.697676100 0.379436960 C22 C 0.524488780 0.613018180 0.435036820 C23 C 0.727917540 0.225276190 0.754510520 C24 C 0.747874770 0.309942770 0.698926120 C25 C 0.635329930 0.933977050 1.168732620 C26 C 0.615376030 0.849311290 1.224332850 N1 N 0.609135080 0.759859970 1.162341400 N2 N 0.644424080 0.909569040 1.064028720 N3 N 0.536302080 0.570476300 0.529792050 N4 N 0.571592910 0.720173180 0.431466330 N5 N 0.699336990 0.259739400 0.785845760 N6 N 0.734624520 0.409447950 0.687531210 O1 O 0.500216770 0.585958110 0.398061410 O2 O 0.536795980 0.741158640 0.296151830 O3 O 0.736738330 0.135125460 0.769486790 O4 O 0.773323760 0.290334030 0.667605680 O5 O 0.642479040 1.015876410 1.213864970 O6 O 0.605903390 0.860667490 1.315791910 H1 H 0.601541770 0.473295020 0.863278840 H2 H 0.597233850 0.586774000 1.041077410 H3 H 0.661892310 0.861071480 0.860949040 H4 H 0.643951740 0.327776440 0.846132640 H5 H 0.663587210 0.736510910 0.690424790 H6 H 0.559522590 0.488700020 0.713531630 H7 H 0.708608250 0.602082360 0.666001140 H8 H 0.624181250 0.762981340 0.533384010 H9 H 0.686447800 0.203074630 0.822361580 H10 H 0.748046130 0.464406900 0.650760530 H11 H 0.584499190 0.776110080 0.393879250 H12 H 0.522899100 0.514792900 0.565504470 H13 H 0.595965690 0.704769950 1.200060560 H14 H 0.657561660 0.966103840 1.028444890 #END data_TH5_01553 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 19.3089 _cell_length_b 11.0303 _cell_length_c 24.6806 _cell_angle_alpha 90.0 _cell_angle_beta 117.8136 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.140642580 0.275464290 0.494813930 C2 C 0.165671540 0.107697340 0.660495870 C3 C 0.128341190 0.510564010 0.487377590 C4 C 0.162045420 0.623234030 0.511673770 C5 C 0.216168080 0.218610890 0.602635180 C6 C 0.235700000 0.628873970 0.563503080 C7 C 0.092018150 0.102053070 0.608666800 C8 C 0.275726140 0.521850090 0.591091430 C9 C 0.205090500 0.215234940 0.484833510 C10 C 0.080579190 0.155154650 0.553525590 C11 C 0.276956120 0.285901010 0.590735760 C12 C 0.242033830 0.411030980 0.566815960 C13 C 0.261844420 0.108233520 0.430251880 C14 C 0.168246810 0.405380920 0.514892230 C15 C 0.196395540 0.159370060 0.431856120 C16 C 0.142381120 0.212959140 0.550712740 C17 C 0.227966800 0.166446890 0.657240030 C18 C 0.343778780 0.170642850 0.535569300 C19 C 0.278878050 0.220880730 0.536757170 C20 C 0.335497920 0.113865430 0.482082040 C21 C 0.397446440 0.003848590 0.428244810 C22 C 0.316761680 -0.002324760 0.371467800 C23 C 0.036524390 -0.012562750 0.665879340 C24 C 0.117208030 -0.006369920 0.722658420 C25 C 0.232744170 0.853695950 0.562622140 C26 C 0.152055570 0.847517260 0.505847990 N1 N 0.124324820 0.731969460 0.485722800 N2 N 0.267002940 0.742895520 0.586123760 N3 N 0.256314490 0.050886250 0.378036020 N4 N 0.398991850 0.061792140 0.478439780 N5 N 0.031723120 0.042704620 0.613988210 N6 N 0.174401150 0.053628870 0.714386480 O1 O 0.307280120 -0.050440430 0.324566000 O2 O 0.455186150 -0.039104780 0.428640850 O3 O -0.018545280 -0.062370600 0.666870440 O4 O 0.129355680 -0.051005020 0.770955640 O5 O 0.263674580 0.948990300 0.584897660 O6 O 0.115757690 0.937663800 0.480826580 H1 H 0.083370510 0.271075870 0.454513450 H2 H 0.071297070 0.507200850 0.447240040 H3 H 0.332712940 0.527219790 0.631198480 H4 H 0.023330080 0.150278000 0.513671410 H5 H 0.334226100 0.290283640 0.631038690 H6 H 0.139640560 0.154517700 0.391482350 H7 H 0.284751400 0.170300230 0.697627770 H8 H 0.401055390 0.174508440 0.575440480 H9 H -0.021797430 0.037890010 0.576942940 H10 H 0.227254920 0.056974970 0.752197480 H11 H 0.452556070 0.065154930 0.515504990 H12 H 0.203501440 0.046102030 0.340247170 H13 H 0.071089750 0.729340500 0.448279200 H14 H 0.320148340 0.748413900 0.623530940 #END data_TH5_01554 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.924 _cell_length_b 12.8235 _cell_length_c 24.9402 _cell_angle_alpha 90.0 _cell_angle_beta 58.9671 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.234481200 0.348572310 0.279748880 C2 C 0.399771900 0.490093610 0.319847780 C3 C 0.087989450 0.346204940 0.368956230 C4 C 0.021352650 0.403579800 0.410740100 C5 C 0.298330790 0.499094420 0.294849860 C6 C 0.024494590 0.512770760 0.411058820 C7 C 0.396632520 0.380903680 0.319526990 C8 C 0.094277080 0.564700690 0.369595470 C9 C 0.255635890 0.396968650 0.216928200 C10 C 0.343908100 0.330737970 0.306763280 C11 C 0.240297020 0.550653890 0.280338720 C12 C 0.159771450 0.507470020 0.328513180 C13 C 0.289517340 0.400566720 0.109373490 C14 C 0.156623360 0.398081780 0.328193010 C15 C 0.270860110 0.344150780 0.163448050 C16 C 0.295184240 0.389707140 0.294529950 C17 C 0.350191630 0.549237060 0.307403870 C18 C 0.277156050 0.562643580 0.164082710 C19 C 0.258786510 0.506357050 0.217246420 C20 C 0.292664830 0.509756820 0.109690360 C21 C 0.327726840 0.518576410 -0.001155870 C22 C 0.324281670 0.398963150 -0.001503660 C23 C 0.501061910 0.366515260 0.345265740 C24 C 0.504496030 0.486130300 0.345622870 C25 C -0.114785950 0.523546800 0.496174530 C26 C -0.118225940 0.403931870 0.495828740 N1 N -0.049277910 0.355176490 0.452798860 N2 N -0.043191620 0.566693910 0.453417340 N3 N 0.305363270 0.351192180 0.054236120 N4 N 0.311463350 0.562709810 0.054849390 N5 N 0.447026680 0.325189710 0.332158060 N6 N 0.453113030 0.536704850 0.332774020 O1 O 0.337265810 0.350627760 -0.047426570 O2 O 0.343567420 0.569892220 -0.046785410 O3 O 0.542820250 0.312898850 0.355743460 O4 O 0.549108380 0.532168520 0.356405670 O5 O -0.170919470 0.575671150 0.531469940 O6 O -0.177223180 0.356400120 0.530840470 H1 H 0.232040220 0.263668400 0.279500500 H2 H 0.084933910 0.261704630 0.369088060 H3 H 0.096086410 0.649250780 0.370223450 H4 H 0.341943340 0.246171620 0.306632270 H5 H 0.242742960 0.635557390 0.280587740 H6 H 0.268579590 0.259641670 0.162707590 H7 H 0.353091930 0.633721420 0.307764630 H8 H 0.279749660 0.647184820 0.163832730 H9 H 0.445433350 0.246280760 0.332088990 H10 H 0.456048980 0.615496040 0.333172910 H11 H 0.313957100 0.641583140 0.054366070 H12 H 0.303320700 0.272365200 0.053293060 H13 H -0.052440100 0.276361550 0.453122440 H14 H -0.041819620 0.645579730 0.454196820 #END data_TH5_01555 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.2538 _cell_length_b 26.617 _cell_length_c 22.8046 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.753564340 0.931719260 0.632550830 C2 C 1.079418090 0.940121140 0.562645850 C3 C 0.594539220 0.918315280 0.558525410 C4 C 0.547455330 0.887908860 0.515213390 C5 C 0.919369210 0.894225540 0.591978860 C6 C 0.598009200 0.842800130 0.498819930 C7 C 1.028867100 0.985229510 0.579040930 C8 C 0.695701260 0.828051480 0.525719990 C9 C 0.765368670 0.894824860 0.683527110 C10 C 0.922837830 0.984686890 0.602043980 C11 C 0.847126670 0.848236040 0.602211130 C12 C 0.741616830 0.858286650 0.568425500 C13 C 0.748944460 0.864469660 0.782487920 C14 C 0.690970390 0.903476430 0.584849430 C15 C 0.731944260 0.902332540 0.740785180 C16 C 0.868725600 0.939415510 0.608402280 C17 C 1.023996130 0.894420840 0.569237070 C18 C 0.833114330 0.812070980 0.707983940 C19 C 0.816017640 0.849635120 0.667104820 C20 C 0.799504900 0.819362400 0.766095940 C21 C 0.784930200 0.785960000 0.867332220 C22 C 0.729546960 0.835373820 0.885289380 C23 C 1.191486540 1.034648180 0.549584410 C24 C 1.246860250 0.985233490 0.531618920 C25 C 0.452460060 0.824649840 0.426260790 C26 C 0.397084940 0.874066770 0.444215950 N1 N 0.450376020 0.901109780 0.487295290 N2 N 0.548306140 0.813728510 0.455537970 N3 N 0.716832490 0.870107070 0.840771340 N4 N 0.814779570 0.782728260 0.809017980 N5 N 1.087032440 1.029810080 0.571717940 N6 N 1.184960130 0.942428870 0.539963340 O1 O 0.699466600 0.843054410 0.934895900 O2 O 0.800972440 0.752470280 0.901975930 O3 O 1.236568890 1.074748420 0.544588900 O4 O 1.338070400 0.984165510 0.511649170 O5 O 0.414448380 0.797465820 0.389131840 O6 O 0.312944010 0.888056390 0.422041850 H1 H 0.714257790 0.966795060 0.645298310 H2 H 0.554742580 0.953161930 0.570896570 H3 H 0.734174940 0.793061530 0.512708070 H4 H 0.884441830 1.019817300 0.614598510 H5 H 0.886440700 0.813162250 0.589462760 H6 H 0.692729090 0.937111000 0.753930020 H7 H 1.063868110 0.859712950 0.556412620 H8 H 0.872179440 0.777013760 0.695750440 H9 H 1.051588900 1.062687670 0.583365740 H10 H 1.222521890 0.910157780 0.527928080 H11 H 0.851176990 0.749952810 0.797836310 H12 H 0.680219400 0.902481140 0.853265480 H13 H 0.412926680 0.933585020 0.498665660 H14 H 0.583862020 0.781051960 0.443236250 #END data_TH5_01556 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 19.3214 _cell_length_b 28.357 _cell_length_c 12.3132 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.645572820 0.630208550 0.690203790 C2 C 0.830688160 0.681963130 0.844042010 C3 C 0.601160400 0.675270990 0.519751860 C4 C 0.614466190 0.690738430 0.413707740 C5 C 0.771080220 0.639986520 0.702377880 C6 C 0.677977850 0.680363940 0.364129760 C7 C 0.767177620 0.692336310 0.893622390 C8 C 0.728250790 0.654512500 0.420545120 C9 C 0.659070810 0.577257410 0.680584450 C10 C 0.705302340 0.676368430 0.847028710 C11 C 0.763115480 0.611008470 0.598450210 C12 C 0.714692890 0.639384590 0.525181160 C13 C 0.636140440 0.494311850 0.700079000 C14 C 0.651065870 0.649777000 0.574847920 C15 C 0.615942720 0.541324250 0.715038770 C16 C 0.707454680 0.650379370 0.752046240 C17 C 0.832392970 0.655609910 0.747815270 C18 C 0.743034080 0.520563940 0.615843300 C19 C 0.722698500 0.566863850 0.630920480 C20 C 0.699653860 0.483937020 0.650508250 C21 C 0.678986990 0.397954360 0.668270970 C22 C 0.609411870 0.409319550 0.722577150 C23 C 0.825649170 0.736081730 1.041981360 C24 C 0.895223100 0.724721880 0.987661900 C25 C 0.643232050 0.722112840 0.195721630 C26 C 0.573659580 0.733480900 0.250035800 N1 N 0.565968110 0.716551030 0.354580190 N2 N 0.688999050 0.696455130 0.258541160 N3 N 0.594626820 0.456771000 0.733296140 N4 N 0.717663220 0.436673520 0.637273830 N5 N 0.767924070 0.718653820 0.989259740 N6 N 0.890952750 0.698556080 0.893221360 O1 O 0.570646050 0.378753980 0.753514330 O2 O 0.698179060 0.357920560 0.653947890 O3 O 0.822063160 0.758667380 1.124898180 O4 O 0.949600290 0.737848210 1.025316080 O5 O 0.656622690 0.734831920 0.104546390 O6 O 0.529089520 0.755675310 0.204115800 H1 H 0.596188800 0.638275430 0.728756900 H2 H 0.551826090 0.683489200 0.557387690 H3 H 0.777247140 0.646671170 0.381425040 H4 H 0.656412750 0.684593200 0.886059990 H5 H 0.812502190 0.602943160 0.559903860 H6 H 0.566670480 0.548973710 0.753502000 H7 H 0.881832550 0.647771500 0.710089820 H8 H 0.792095190 0.512151000 0.577561510 H9 H 0.722455780 0.726420520 1.026003250 H10 H 0.937210320 0.691343950 0.858351930 H11 H 0.763374510 0.428631660 0.601601830 H12 H 0.548611650 0.463713380 0.769229770 H13 H 0.519865500 0.724320530 0.389320210 H14 H 0.734620490 0.689236730 0.221671750 #END data_TH5_01557 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.7669 _cell_length_b 17.5933 _cell_length_c 26.7492 _cell_angle_alpha 90.0 _cell_angle_beta 116.998 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.255315960 0.500947750 0.563771510 C2 C 0.293373140 0.609237830 0.717357570 C3 C 0.307166650 0.574834070 0.499358350 C4 C 0.377695950 0.609259640 0.493355080 C5 C 0.347254960 0.540863420 0.660866320 C6 C 0.464237450 0.609174010 0.538233660 C7 C 0.206831570 0.609321480 0.672480420 C8 C 0.480339520 0.574664870 0.589162810 C9 C 0.291943090 0.420877610 0.582784410 C10 C 0.190643700 0.574888630 0.621511620 C11 C 0.415479400 0.500789530 0.646829600 C12 C 0.410344940 0.540821270 0.594729040 C13 C 0.291831680 0.284151840 0.582771170 C14 C 0.323647360 0.540905720 0.549768960 C15 C 0.248612880 0.353137460 0.560335180 C16 C 0.260557470 0.540948730 0.615907500 C17 C 0.363820900 0.574719890 0.711315420 C18 C 0.421780290 0.352964780 0.650142170 C19 C 0.378639910 0.420791330 0.627745570 C20 C 0.378370300 0.284065540 0.627652090 C21 C 0.382309720 0.143129860 0.629734660 C22 C 0.287509090 0.143224430 0.580570850 C23 C 0.147236630 0.679789940 0.728614530 C24 C 0.242042460 0.679704490 0.777774740 C25 C 0.523994380 0.679647910 0.482189230 C26 C 0.429189960 0.679746960 0.433027960 N1 N 0.364736670 0.644254190 0.443465220 N2 N 0.532379020 0.644089740 0.530401150 N3 N 0.251185030 0.214289470 0.561713550 N4 N 0.418822140 0.214122460 0.648656130 N5 N 0.138773020 0.644319100 0.680355630 N6 N 0.306413770 0.644151250 0.767290230 O1 O 0.247939390 0.085069900 0.560068610 O2 O 0.421725100 0.084896930 0.650184520 O3 O 0.084840020 0.708912870 0.732201430 O4 O 0.258633470 0.708764290 0.822315930 O5 O 0.586450890 0.708726860 0.478647540 O6 O 0.412659550 0.708915290 0.388530040 H1 H 0.188022790 0.501014280 0.528876220 H2 H 0.240423390 0.575212830 0.464357170 H3 H 0.547580110 0.574914920 0.623643800 H4 H 0.123403460 0.575270720 0.587031460 H5 H 0.482770030 0.500725550 0.681727570 H6 H 0.181621530 0.352574830 0.525592140 H7 H 0.430565150 0.574967270 0.746316840 H8 H 0.488769350 0.352268730 0.684885290 H9 H 0.075921390 0.644828870 0.648323080 H10 H 0.368553460 0.644544990 0.800070800 H11 H 0.481315100 0.213153680 0.681064040 H12 H 0.188688690 0.213445670 0.529305950 H13 H 0.302597480 0.644779270 0.410685630 H14 H 0.595230830 0.644483890 0.562435370 #END data_TH5_01558 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.258 _cell_length_b 12.662 _cell_length_c 37.4596 _cell_angle_alpha 90.0 _cell_angle_beta 48.8052 _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 0.474636480 0.525124860 0.121814190 C2 C 0.911876160 0.550022830 0.066904710 C3 C 0.266875650 0.517308940 0.213533260 C4 C 0.194968020 0.566700160 0.257439020 C5 C 0.678039790 0.623450060 0.103441140 C6 C 0.241602500 0.665742850 0.259544570 C7 C 0.865245150 0.450981580 0.064797420 C8 C 0.360195760 0.715496190 0.217746810 C9 C 0.468137960 0.610296300 0.094338730 C10 C 0.723973500 0.438385620 0.082165840 C11 C 0.560945700 0.708424460 0.125710510 C12 C 0.430548760 0.666189330 0.174563200 C13 C 0.423293290 0.684064430 0.045867280 C14 C 0.383828110 0.566968580 0.172453780 C15 C 0.422582940 0.597340970 0.069256540 C16 C 0.631322990 0.524229310 0.101331170 C17 C 0.817287810 0.636576710 0.086381680 C18 C 0.515914230 0.795525450 0.073464940 C19 C 0.514861780 0.709517610 0.096446450 C20 C 0.469936920 0.783105330 0.047969810 C21 C 0.425879680 0.863780740 -0.001889670 C22 C 0.374788530 0.755284800 -0.004194320 C23 C 1.104108400 0.370663770 0.027027880 C24 C 1.155187410 0.479158850 0.029340330 C25 C 0.049139260 0.670086830 0.347245260 C26 C -0.001939620 0.561585480 0.344938930 N1 N 0.076547330 0.520103690 0.299901920 N2 N 0.166885490 0.711961750 0.303981030 N3 N 0.378488050 0.675325650 0.020099520 N4 N 0.468849200 0.867181900 0.024170990 N5 N 0.962970960 0.367078560 0.045131210 N6 N 1.053305720 0.558936480 0.049209410 O1 O 0.334400900 0.741450480 -0.025785620 O2 O 0.428032090 0.940338900 -0.021553810 O3 O 1.182385180 0.294259540 0.010505240 O4 O 1.276013090 0.493142030 0.014749690 O5 O -0.009946900 0.715113330 0.384378410 O6 O -0.103572240 0.516210490 0.380151000 H1 H 0.438378580 0.448111480 0.120175870 H2 H 0.229903280 0.440639360 0.212294370 H3 H 0.395427170 0.792163030 0.219768400 H4 H 0.688951770 0.361377770 0.080367720 H5 H 0.597214420 0.785434760 0.127346860 H6 H 0.386269020 0.521011540 0.067405780 H7 H 0.854465620 0.712908970 0.087842600 H8 H 0.551817120 0.872532770 0.074868840 H9 H 0.930846620 0.295073120 0.043365750 H10 H 1.088524320 0.629972170 0.050491020 H11 H 0.502227870 0.939192330 0.025369860 H12 H 0.344518020 0.604291400 0.018256970 H13 H 0.041632830 0.448572280 0.298945340 H14 H 0.199311350 0.783479420 0.306065600 #END data_TH5_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 16.5038 _cell_length_b 16.5038 _cell_length_c 16.5038 _cell_angle_alpha 101.158 _cell_angle_beta 101.158 _cell_angle_gamma 101.158 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.644216500 0.369596640 0.948240760 C2 C 0.829294990 0.260941540 0.842928590 C3 C 0.627283490 0.347950800 1.096702370 C4 C 0.665389110 0.360695290 1.183216800 C5 C 0.789850050 0.367873270 0.938394310 C6 C 0.751277310 0.403364690 1.215472510 C7 C 0.743407630 0.218273600 0.810670540 C8 C 0.799150200 0.433331800 1.161247160 C9 C 0.663211500 0.460266230 0.936086960 C10 C 0.680488740 0.250814140 0.842647960 C11 C 0.803171600 0.448565050 1.007936020 C12 C 0.761041050 0.420477950 1.075943650 C13 C 0.633462890 0.584252800 0.891946480 C14 C 0.674997130 0.377732930 1.043630000 C15 C 0.605513990 0.500397120 0.898075880 C16 C 0.703807540 0.325127240 0.906079540 C17 C 0.852357150 0.336197510 0.907197850 C18 C 0.777379490 0.585777430 0.962611300 C19 C 0.749255630 0.503012230 0.968398040 C20 C 0.719351640 0.626920560 0.924196450 C21 C 0.692705780 0.756721450 0.880216440 C22 C 0.598618900 0.709979660 0.844885220 C23 C 0.780045690 0.106063090 0.710742740 C24 C 0.874133880 0.152800530 0.746086110 C25 C 0.745399810 0.387776900 1.360860140 C26 C 0.651314320 0.341028180 1.325523770 N1 N 0.620195200 0.331963030 1.239452050 N2 N 0.786572500 0.414617970 1.301935850 N3 N 0.577968550 0.627629890 0.854252800 N4 N 0.744348750 0.710282540 0.916723020 N5 N 0.723370710 0.143628960 0.746761830 N6 N 0.889745220 0.226286320 0.809244530 O1 O 0.546732190 0.743264950 0.811368670 O2 O 0.719200530 0.828952380 0.876148170 O3 O 0.757672280 0.041107560 0.655386950 O4 O 0.930148590 0.126777860 0.720183470 O5 O 0.780479720 0.399952330 1.434972290 O6 O 0.608010360 0.314247810 1.370194100 H1 H 0.577432700 0.336417390 0.923157540 H2 H 0.560751680 0.314844010 1.072375950 H3 H 0.865592540 0.466282200 1.186859190 H4 H 0.614184540 0.217290250 0.817238940 H5 H 0.869957110 0.481739890 1.033014520 H6 H 0.538889300 0.467938160 0.872907460 H7 H 0.919025610 0.368736740 0.931726670 H8 H 0.843729850 0.619376970 0.987371900 H9 H 0.661609530 0.112111700 0.722832930 H10 H 0.952029080 0.256390280 0.831910220 H11 H 0.806173440 0.741917550 0.939722740 H12 H 0.515748960 0.597637310 0.830665500 H13 H 0.558111930 0.301025510 1.217081740 H14 H 0.848531530 0.445314860 1.326154200 #END data_TH5_01560 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.1742 _cell_length_b 16.2363 _cell_length_c 27.8862 _cell_angle_alpha 90.0 _cell_angle_beta 62.8149 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.269499130 0.254654880 0.883490830 C2 C -0.047441180 0.107284320 1.026628200 C3 C 0.309477480 0.192911700 0.793145630 C4 C 0.210709870 0.162013740 0.763640060 C5 C -0.044823400 0.196723430 0.957556620 C6 C -0.008521400 0.158114460 0.787218670 C7 C 0.171787430 0.111185430 1.003051320 C8 C -0.129213690 0.185106610 0.840327890 C9 C 0.165365040 0.338952560 0.901020010 C10 C 0.282941470 0.158236150 0.956410190 C11 C -0.136236210 0.247437990 0.927128830 C12 C -0.030459660 0.215511390 0.869161390 C13 C 0.146238450 0.485784110 0.913900820 C14 C 0.189167820 0.219419250 0.845539770 C15 C 0.265511290 0.413695660 0.895614060 C16 C 0.174801810 0.200630100 0.933936260 C17 C -0.155755470 0.150431030 1.003590490 C18 C -0.173175970 0.405893400 0.942800890 C19 C -0.054263360 0.335046380 0.924643170 C20 C -0.072992380 0.481884850 0.937482820 C21 C -0.102966760 0.633051850 0.951857780 C22 C 0.137190980 0.637322930 0.926026500 C23 C 0.179346590 0.019190200 1.073152750 C24 C -0.060811930 0.014910480 1.098977880 C25 C 0.003425530 0.098736410 0.703907130 C26 C 0.243585580 0.103001840 0.678079190 N1 N 0.324550210 0.134484660 0.710710470 N2 N -0.100129930 0.126929660 0.756385420 N3 N 0.239286970 0.562682590 0.909425410 N4 N -0.185396760 0.555128530 0.955109180 N5 N 0.273070620 0.067283250 1.027329150 N6 N -0.151605070 0.059732100 1.073003450 O1 O 0.229172180 0.701598820 0.920739570 O2 O -0.211060670 0.693770920 0.968082300 O3 O 0.278186610 -0.017081580 1.091809190 O4 O -0.162052880 -0.024934840 1.139145950 O5 O -0.087362550 0.072496630 0.679806290 O6 O 0.352884450 0.080307890 0.632462000 H1 H 0.439966910 0.257686630 0.865158120 H2 H 0.479285470 0.195668410 0.774515650 H3 H -0.298821510 0.181822090 0.858203100 H4 H 0.452636670 0.160841640 0.938476280 H5 H -0.306704230 0.244402770 0.945464870 H6 H 0.435133080 0.417390100 0.877418220 H7 H -0.325476920 0.147001890 1.022161530 H8 H -0.342972120 0.403550540 0.961115920 H9 H 0.431364350 0.069511600 1.010761980 H10 H -0.309936220 0.056321560 1.090484960 H11 H -0.343835950 0.553286720 0.972221400 H12 H 0.397474860 0.566470710 0.892484990 H13 H 0.483008720 0.136908260 0.693143410 H14 H -0.258299100 0.123730210 0.772869280 #END data_TH5_01561 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 27.0597 _cell_length_b 23.4695 _cell_length_c 11.983 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.333655360 0.437237950 0.286974970 C2 C 0.392288270 0.518314770 0.580800450 C3 C 0.382759360 0.449302760 0.101709910 C4 C 0.427162690 0.440911190 0.043835220 C5 C 0.391434740 0.443606660 0.443389520 C6 C 0.467304190 0.414720180 0.097098670 C7 C 0.352146040 0.544504840 0.527540610 C8 C 0.463084840 0.396895040 0.208293180 C9 C 0.321947280 0.376934880 0.327279440 C10 C 0.331605300 0.519956650 0.431568350 C11 C 0.407945860 0.388766250 0.385551870 C12 C 0.419127000 0.405344430 0.264796940 C13 C 0.272870850 0.292889060 0.357581200 C14 C 0.378912610 0.431581730 0.211436480 C15 C 0.277544480 0.348364990 0.315664880 C16 C 0.351220720 0.469844700 0.390031620 C17 C 0.411932890 0.467547310 0.538147790 C18 C 0.357866260 0.295957800 0.422257370 C19 C 0.362160680 0.350696960 0.380643080 C20 C 0.313010830 0.266699250 0.410851480 C21 C 0.264305170 0.178839860 0.444566890 C22 C 0.220332990 0.207530440 0.386215140 C23 C 0.351140060 0.622731930 0.666703510 C24 C 0.395117830 0.594044160 0.725042560 C25 C 0.518922830 0.423126650 -0.073158020 C26 C 0.474950560 0.451822020 -0.131503150 N1 N 0.433005530 0.457971060 -0.066831900 N2 N 0.510765450 0.407236550 0.036346550 N3 N 0.228952790 0.262203450 0.348087510 N4 N 0.306709530 0.211470760 0.451283880 N5 N 0.333791980 0.594960950 0.572863590 N6 N 0.411549940 0.544224730 0.676040690 O1 O 0.181112850 0.183719440 0.374784990 O2 O 0.261721340 0.131123050 0.481732170 O3 O 0.333192380 0.666463150 0.700921360 O4 O 0.413813140 0.613878360 0.807855960 O5 O 0.557767840 0.415174990 -0.120194350 O6 O 0.477162280 0.467782850 -0.227145460 H1 H 0.302442030 0.457603880 0.245561560 H2 H 0.351907010 0.469618750 0.059705640 H3 H 0.494381090 0.376664600 0.248752910 H4 H 0.300535870 0.540575880 0.390970310 H5 H 0.439158980 0.368403430 0.426971920 H6 H 0.246245590 0.368251990 0.274567110 H7 H 0.443010220 0.447616070 0.580013450 H8 H 0.388712780 0.275297640 0.463635220 H9 H 0.304808260 0.614366550 0.535315170 H10 H 0.440544990 0.525806630 0.715408240 H11 H 0.335371120 0.192000130 0.489947900 H12 H 0.199639710 0.280560750 0.309827260 H13 H 0.404340180 0.476954260 -0.106401010 H14 H 0.540073390 0.388387140 0.073698430 #END data_TH5_01562 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.7198 _cell_length_b 12.3079 _cell_length_c 39.7282 _cell_angle_alpha 90.0 _cell_angle_beta 34.9718 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.015126280 0.980351380 0.114599950 C2 C -0.136532150 0.929102830 0.095002050 C3 C 0.078661310 1.175612490 0.096165300 C4 C 0.055920930 1.285620750 0.111976250 C5 C -0.128875810 0.993263040 0.148387590 C6 C -0.041871350 1.320977760 0.157563650 C7 C -0.038742000 0.893742310 0.049415740 C8 C -0.117024880 1.246364260 0.187386440 C9 C -0.052276000 0.925716700 0.173304200 C10 C 0.014112430 0.908381220 0.053494990 C11 C -0.165859830 1.045786400 0.198969060 C12 C -0.093931950 1.137939870 0.171497260 C13 C -0.096603500 0.806757040 0.240573220 C14 C 0.004036890 1.102518630 0.125828250 C15 C -0.025349560 0.849062610 0.183857360 C16 C -0.030908120 0.957841090 0.102718320 C17 C -0.181575380 0.979138640 0.144717890 C18 C -0.221036460 0.919802650 0.275077890 C19 C -0.150246160 0.961134280 0.218973870 C20 C -0.194396880 0.842107660 0.286159830 C21 C -0.244662570 0.721152530 0.357633160 C22 C -0.137534790 0.682424560 0.307694500 C23 C -0.042064170 0.825930040 -0.007741010 C24 C -0.149188080 0.864675650 0.042195250 C25 C 0.007036640 1.511375640 0.145406930 C26 C 0.114165320 1.472644590 0.095464530 N1 N 0.128316290 1.362653100 0.083508040 N2 N -0.061120040 1.431145330 0.171816170 N3 N -0.073397840 0.729356770 0.253583650 N4 N -0.262839160 0.797833370 0.341891250 N5 N 0.003119580 0.844387270 0.000781890 N6 N -0.186315520 0.912876500 0.089090810 O1 O -0.111739960 0.615646990 0.315506510 O2 O -0.308112830 0.686654010 0.407051380 O3 O -0.000743310 0.782474250 -0.051241590 O4 O -0.197111190 0.853512180 0.040294800 O5 O -0.015464400 1.605435880 0.160282160 O6 O 0.180918440 1.534438360 0.068726830 H1 H 0.091166230 0.952856530 0.079152170 H2 H 0.154601660 1.149084490 0.060813160 H3 H -0.192486680 1.274578230 0.222611070 H4 H 0.089778450 0.880716130 0.017959340 H5 H -0.241900370 1.073277620 0.234414660 H6 H 0.050149650 0.821149500 0.148877780 H7 H -0.257313190 1.006211690 0.179762200 H8 H -0.296943250 0.946619080 0.310676160 H9 H 0.073684740 0.818423370 -0.032489390 H10 H -0.256983550 0.937990810 0.121656850 H11 H -0.333751440 0.822576310 0.375257220 H12 H -0.003072620 0.703034240 0.221108610 H13 H 0.199281400 1.338336920 0.050489910 H14 H -0.131393540 1.457893200 0.204642630 #END data_TH5_01563 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.9049 _cell_length_b 11.7183 _cell_length_c 15.8664 _cell_angle_alpha 90.0 _cell_angle_beta 87.3488 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.338846980 1.065989470 0.293195960 C2 C 0.351350450 1.309928010 0.493502480 C3 C 0.269084690 1.075513920 0.207639250 C4 C 0.242895400 1.139830600 0.155718360 C5 C 0.354130450 1.256663130 0.346940050 C6 C 0.254754400 1.251613470 0.133258130 C7 C 0.339493070 1.198145550 0.515963470 C8 C 0.292814260 1.299197590 0.162697350 C9 C 0.382798380 1.072490440 0.245127240 C10 C 0.334953060 1.115285340 0.453314630 C11 C 0.360794760 1.272868350 0.251629560 C12 C 0.318473460 1.235124170 0.213917310 C13 C 0.449298640 1.002643160 0.179291890 C14 C 0.306593470 1.123138410 0.236416720 C15 C 0.409835860 0.981964930 0.223718610 C16 C 0.342250620 1.144679210 0.369441300 C17 C 0.358681710 1.338971800 0.408368410 C18 C 0.433568770 1.205645340 0.178782780 C19 C 0.394679820 1.184475800 0.222628870 C20 C 0.461159290 1.114425950 0.156836620 C21 C 0.530257980 1.047660300 0.087916510 C22 C 0.517265840 0.925207450 0.112517980 C23 C 0.336081960 1.247812260 0.668090300 C24 C 0.349067530 1.370269920 0.643484460 C25 C 0.189643970 1.274062820 0.049045660 C26 C 0.176651150 1.151612060 0.073655600 N1 N 0.204764050 1.095939650 0.125002160 N2 N 0.227735870 1.312478800 0.081494650 N3 N 0.477734660 0.914502590 0.156164900 N4 N 0.500711220 1.131043430 0.112668580 N5 N 0.332520960 1.173052970 0.601410930 N6 N 0.355494000 1.389587810 0.557901600 O1 O 0.540153510 0.844427950 0.094752790 O2 O 0.563965750 1.068894950 0.049642830 O3 O 0.329503110 1.219508540 0.740713110 O4 O 0.353302110 1.443992330 0.695606490 O5 O 0.167931270 1.332149990 0.004483700 O6 O 0.144111360 1.107684990 0.049604160 H1 H 0.329626340 0.979070590 0.310662390 H2 H 0.259612070 0.989057280 0.224652270 H3 H 0.301700340 1.385806580 0.144940430 H4 H 0.325759890 1.028999930 0.471376990 H5 H 0.370015610 1.359789400 0.234169730 H6 H 0.400960500 0.895110640 0.240798500 H7 H 0.367849820 1.425748830 0.391656680 H8 H 0.443056530 1.291855870 0.161098180 H9 H 0.323941920 1.092682620 0.618600660 H10 H 0.364036990 1.470663680 0.542650320 H11 H 0.509716040 1.211301300 0.096012910 H12 H 0.469611840 0.833317810 0.171950010 H13 H 0.195774580 1.015333910 0.140697130 H14 H 0.235876040 1.393312170 0.064742520 #END data_TH5_01564 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 22.0523 _cell_length_b 10.5262 _cell_length_c 24.5999 _cell_angle_alpha 90.0 _cell_angle_beta 143.0442 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.421027410 0.428246200 0.863888990 C2 C 0.478676760 0.829291340 0.890539440 C3 C 0.321282210 0.351614180 0.877462530 C4 C 0.232090980 0.357544610 0.844026240 C5 C 0.370595240 0.646321450 0.806893520 C6 C 0.152406410 0.435321240 0.769757280 C7 C 0.558362160 0.751515910 0.964807000 C8 C 0.161830920 0.507251500 0.728848850 C9 C 0.381237920 0.392446350 0.779111870 C10 C 0.543785480 0.620291330 0.959838960 C11 C 0.273554660 0.572190150 0.726438590 C12 C 0.250123260 0.500840950 0.762283250 C13 C 0.370988080 0.274978110 0.688075850 C14 C 0.329951080 0.422921750 0.836685330 C15 C 0.416001900 0.295315930 0.771118210 C16 C 0.450423830 0.568405570 0.881295980 C17 C 0.384328400 0.775926980 0.811222140 C18 C 0.256558770 0.450956310 0.622506370 C19 C 0.301411570 0.470366310 0.704709080 C20 C 0.291308540 0.352759410 0.613808560 C21 C 0.277006460 0.235308530 0.516493420 C22 C 0.364294400 0.150105350 0.597851000 C23 C 0.673506930 0.936474850 1.054496860 C24 C 0.586210910 1.021677650 0.973141500 C25 C 0.047816710 0.371601190 0.773865570 C26 C 0.135111360 0.286407680 0.855228960 N1 N 0.219437140 0.287650720 0.882620030 N2 N 0.065077790 0.438315960 0.738752140 N3 N 0.403120210 0.178438510 0.676366530 N4 N 0.248771400 0.329115990 0.532500520 N5 N 0.650922090 0.808656730 1.042337990 N6 N 0.496563650 0.959316590 0.898469260 O1 O 0.396321920 0.064586240 0.593021670 O2 O 0.236302100 0.220758590 0.443880580 O3 O 0.755848910 0.978885070 1.123952800 O4 O 0.595820390 1.135074250 0.974821830 O5 O -0.030152700 0.379274180 0.743148250 O6 O 0.129874350 0.223112760 0.892304360 H1 H 0.482989690 0.367771470 0.921639050 H2 H 0.382515140 0.291102510 0.934986800 H3 H 0.099696870 0.567159240 0.671392140 H4 H 0.605967640 0.560928280 1.017716630 H5 H 0.211597420 0.632672920 0.668692010 H6 H 0.477635850 0.234563510 0.828190540 H7 H 0.323141950 0.836976890 0.754114380 H8 H 0.194832180 0.510627980 0.564596990 H9 H 0.709181790 0.753702610 1.096520850 H10 H 0.439733050 1.016691640 0.845391500 H11 H 0.191161340 0.384501340 0.478265250 H12 H 0.460597080 0.121497150 0.729396420 H13 H 0.276337470 0.231066920 0.936309670 H14 H 0.006887570 0.494050020 0.685171440 #END data_TH5_01565 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.3238 _cell_length_b 14.6319 _cell_length_c 23.7277 _cell_angle_alpha 90.0 _cell_angle_beta 115.192 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.403385240 0.512197000 0.458003350 C2 C 0.297037970 0.494215680 0.258202640 C3 C 0.460308260 0.667918830 0.505632750 C4 C 0.451446240 0.761560930 0.512295700 C5 C 0.304616280 0.540875870 0.358113310 C6 C 0.385325440 0.800792050 0.483275010 C7 C 0.363157040 0.454981830 0.287222660 C8 C 0.327998050 0.746422790 0.447559610 C9 C 0.351655510 0.470215160 0.479573480 C10 C 0.400104800 0.458855590 0.352139850 C11 C 0.281014130 0.584802090 0.404293520 C12 C 0.337208010 0.654060470 0.441224330 C13 C 0.311165220 0.370069210 0.537429910 C14 C 0.403448130 0.614758110 0.470298520 C15 C 0.364646690 0.400950470 0.522769310 C16 C 0.370855580 0.501573120 0.387185810 C17 C 0.267793800 0.537364310 0.294068130 C18 C 0.232335250 0.479444820 0.464693820 C19 C 0.285414220 0.509514580 0.450498790 C20 C 0.245043290 0.409295240 0.508406450 C21 C 0.200214980 0.307911880 0.566689660 C22 C 0.272648090 0.264939180 0.598481980 C23 C 0.358433570 0.405031020 0.185595490 C24 C 0.286004340 0.448018150 0.153804220 C25 C 0.431709720 0.953954540 0.525191220 C26 C 0.504143370 0.910979560 0.556978140 N1 N 0.506999840 0.818217560 0.547373330 N2 N 0.378915370 0.894214320 0.491155630 N3 N 0.321477660 0.300469960 0.580622930 N4 N 0.193388770 0.376454450 0.524398190 N5 N 0.390233180 0.412760830 0.249725330 N6 N 0.262149320 0.488754800 0.193510130 O1 O 0.285611900 0.204399490 0.636361590 O2 O 0.152837750 0.283184380 0.578090980 O3 O 0.385347810 0.367262170 0.156304150 O4 O 0.252579390 0.446073060 0.098026340 O5 O 0.421994930 1.034331220 0.529814920 O6 O 0.554776900 0.955553940 0.588079480 H1 H 0.454798390 0.481690220 0.480567780 H2 H 0.511713560 0.638224790 0.528292890 H3 H 0.277035260 0.777468450 0.425287120 H4 H 0.451254250 0.428272100 0.374143990 H5 H 0.229600420 0.615306140 0.381724680 H6 H 0.415646250 0.370123970 0.545503160 H7 H 0.216573620 0.567517240 0.271142950 H8 H 0.180963210 0.509348070 0.442492100 H9 H 0.437928310 0.384116460 0.270020720 H10 H 0.214352760 0.516781320 0.171892890 H11 H 0.145372700 0.404119810 0.503825350 H12 H 0.368957210 0.271474850 0.601961880 H13 H 0.555067860 0.790863070 0.568600770 H14 H 0.331486810 0.923518890 0.470475940 #END data_TH5_01566 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.9514 _cell_length_b 20.3933 _cell_length_c 20.3592 _cell_angle_alpha 90.0 _cell_angle_beta 62.2278 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.204462210 1.038167010 0.263879510 C2 C 0.461953420 1.167201310 0.179878170 C3 C 0.153610300 0.988119120 0.168416120 C4 C 0.181470770 0.949475100 0.104930050 C5 C 0.386194810 1.060082010 0.201002950 C6 C 0.277763230 0.920887240 0.069537870 C7 C 0.365662410 1.195789370 0.215272230 C8 C 0.346296740 0.930915160 0.097593330 C9 C 0.224555920 0.991609410 0.314379610 C10 C 0.279220480 1.156098970 0.243654590 C11 C 0.382672970 0.985259750 0.198378650 C12 C 0.318183040 0.969126700 0.160276460 C13 C 0.189154130 0.932788120 0.426288380 C14 C 0.221715780 0.997765140 0.195733490 C15 C 0.158852590 0.976742740 0.387556990 C16 C 0.289729590 1.088721660 0.236459430 C17 C 0.471907780 1.098891710 0.172829250 C18 C 0.351539560 0.919542880 0.316740100 C19 C 0.321023900 0.962971480 0.278924610 C20 C 0.285448570 0.904203650 0.390898520 C21 C 0.253460110 0.842229240 0.504590810 C22 C 0.147975020 0.873544140 0.543359700 C23 C 0.439247030 1.307543690 0.195168290 C24 C 0.544731430 1.276226540 0.156388860 C25 C 0.240796800 0.869789280 -0.025729770 C26 C 0.135314970 0.901110560 0.013037680 N1 N 0.115734820 0.938200550 0.075100580 N2 N 0.302266680 0.882822860 0.006540080 N3 N 0.125888850 0.916122030 0.500102320 N4 N 0.312427310 0.860751590 0.431547480 N5 N 0.359321660 1.263938760 0.221039280 N6 N 0.545850160 1.208559750 0.152482150 O1 O 0.088930150 0.861563270 0.607153570 O2 O 0.282288760 0.804150990 0.536081800 O3 O 0.427588080 1.366170100 0.202331840 O4 O 0.620954030 1.308761930 0.131236120 O5 O 0.267585850 0.836221480 -0.080531140 O6 O 0.074226810 0.893643230 -0.009469490 H1 H 0.129588960 1.060397460 0.291400140 H2 H 0.078883000 1.010025240 0.195397000 H3 H 0.420652140 0.908563860 0.069776910 H4 H 0.205029740 1.178722890 0.270953850 H5 H 0.457549610 0.963034060 0.170857600 H6 H 0.084146680 0.998599620 0.415468010 H7 H 0.546797640 1.077254750 0.145335690 H8 H 0.425919360 0.897145530 0.289859950 H9 H 0.290288340 1.285291670 0.246461630 H10 H 0.615886760 1.188623380 0.126780850 H11 H 0.381727690 0.839717510 0.406732270 H12 H 0.056119060 0.936377990 0.526402110 H13 H 0.045937270 0.958533020 0.100050090 H14 H 0.371536050 0.861860330 -0.019621600 #END data_TH5_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 16.3964 _cell_length_b 19.5735 _cell_length_c 21.6505 _cell_angle_alpha 90.0 _cell_angle_beta 108.0746 _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 0.230831410 1.062531490 0.849484070 C2 C 0.164725890 1.067860700 1.026962370 C3 C 0.134906900 1.132019180 0.751209320 C4 C 0.102033900 1.195830170 0.726149350 C5 C 0.226371330 1.117273840 0.949913300 C6 C 0.124210670 1.254466180 0.764933000 C7 C 0.142551730 1.009223990 0.988180700 C8 C 0.179281310 1.249352190 0.828817590 C9 C 0.327363250 1.076297290 0.872464700 C10 C 0.162523940 1.004763530 0.929899400 C11 C 0.271874150 1.171049730 0.921262370 C12 C 0.211432520 1.186172870 0.853166180 C13 C 0.476214310 1.057339840 0.883647670 C14 C 0.189217030 1.127431080 0.814311970 C15 C 0.390067610 1.037578430 0.858613550 C16 C 0.204155330 1.058531910 0.911060630 C17 C 0.206898080 1.122100300 1.007505920 C18 C 0.434446120 1.154905830 0.936226460 C19 C 0.349580990 1.135037920 0.911320570 C20 C 0.498392280 1.115972780 0.922434940 C21 C 0.652859190 1.099180780 0.935770930 C22 C 0.628564450 1.034949520 0.893283070 C23 C 0.077987720 0.955538920 1.065793920 C24 C 0.102271870 1.019776640 1.108275380 C25 C 0.035361340 1.327711620 0.675878300 C26 C 0.011062150 1.263477220 0.633394080 N1 N 0.047051030 1.203297160 0.662886480 N2 N 0.090008860 1.316883000 0.738015650 N3 N 0.541914090 1.020146690 0.871172390 N4 N 0.584876310 1.133726160 0.946311260 N5 N 0.100653730 0.956512570 1.009419780 N6 N 0.143614700 1.070097010 1.084547880 O1 O 0.681790700 1.000102880 0.880329360 O2 O 0.726323610 1.117852350 0.958204490 O3 O 0.041659150 0.907764800 1.080913500 O4 O 0.086165780 1.025524330 1.158783250 O5 O 0.008340060 1.383555330 0.656045760 O6 O -0.036210700 1.265803800 0.578168530 H1 H 0.213587680 1.016936750 0.819328480 H2 H 0.117340580 1.086943640 0.720780050 H3 H 0.196045240 1.295057370 0.858434250 H4 H 0.145072070 0.959145650 0.900232040 H5 H 0.289115720 1.216642050 0.951421650 H6 H 0.373584580 0.992102510 0.828639250 H7 H 0.223782820 1.167263000 1.037884080 H8 H 0.452299390 1.200206130 0.966304220 H9 H 0.084236710 0.913840980 0.981925630 H10 H 0.159217610 1.112115300 1.113062100 H11 H 0.601878070 1.175942860 0.974392160 H12 H 0.526885630 0.977677000 0.843240740 H13 H 0.030448070 1.161405830 0.634298270 H14 H 0.105442240 1.359679050 0.765438000 #END data_TH5_01568 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 18.5525 _cell_length_b 20.5628 _cell_length_c 14.5703 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.684975280 0.286771180 0.717887280 C2 C 0.687240540 0.081770160 0.777860830 C3 C 0.634033140 0.364363460 0.843232490 C4 C 0.639223170 0.388115090 0.933130110 C5 C 0.734464250 0.190195110 0.792859620 C6 C 0.693290050 0.364907850 0.991819110 C7 C 0.633175500 0.104976190 0.719169720 C8 C 0.742221850 0.317923390 0.960672810 C9 C 0.760926380 0.299327030 0.681278800 C10 C 0.629899400 0.171274230 0.697330470 C11 C 0.785037600 0.243820250 0.826503670 C12 C 0.736711230 0.294743100 0.871846440 C13 C 0.851520610 0.337571040 0.576224860 C14 C 0.682547540 0.317993270 0.813050790 C15 C 0.778802740 0.329893030 0.599850480 C16 C 0.680300500 0.213443510 0.734064240 C17 C 0.738089420 0.124836440 0.814775120 C18 C 0.886992370 0.283448820 0.717282450 C19 C 0.815091380 0.276075760 0.740071990 C20 C 0.905587560 0.314360040 0.634909960 C21 C 1.001499160 0.352700950 0.529376120 C22 C 0.942271060 0.378125510 0.465087520 C23 C 0.581977260 -0.005702950 0.700945980 C24 C 0.641200200 -0.031123730 0.765247420 C25 C 0.651148970 0.436087500 1.118349760 C26 C 0.591917220 0.461506280 1.054060390 N1 N 0.591709000 0.434845630 0.966998920 N2 N 0.696442790 0.389889480 1.080688290 N3 N 0.872478740 0.368010690 0.494989270 N4 N 0.977214490 0.323045170 0.608669700 N5 N 0.583722990 0.060404300 0.684028320 N6 N 0.688457850 0.015450150 0.797714170 O1 O 0.956138030 0.405002930 0.393572160 O2 O 1.064709310 0.358407220 0.511427960 O3 O 0.537237790 -0.041273010 0.667783220 O4 O 0.645795710 -0.087870950 0.785665010 O5 O 0.657344210 0.455333700 1.196228610 O6 O 0.548759660 0.501924940 1.078380330 H1 H 0.642934430 0.304814890 0.672251150 H2 H 0.591981500 0.382652690 0.798352540 H3 H 0.783874530 0.300280770 1.006657930 H4 H 0.587828090 0.188739020 0.651830590 H5 H 0.827076690 0.225771590 0.872138550 H6 H 0.737365770 0.348037050 0.553937820 H7 H 0.779726440 0.106372020 0.860136500 H8 H 0.929262850 0.265656140 0.762226820 H9 H 0.544370500 0.076444210 0.641543110 H10 H 0.727186930 -0.002024350 0.840000670 H11 H 1.016858440 0.306540230 0.650353530 H12 H 0.834035160 0.385021350 0.451910910 H13 H 0.552371340 0.452061960 0.925417860 H14 H 0.735196720 0.373594590 1.123866940 #END data_TH5_01569 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.481 _cell_length_b 12.8045 _cell_length_c 30.1148 _cell_angle_alpha 90.0 _cell_angle_beta 78.7332 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.097979640 1.089512660 0.646379020 C2 C 0.226320980 1.348721250 0.598294180 C3 C -0.025084580 1.131322570 0.683128280 C4 C -0.085890020 1.175376130 0.678196240 C5 C 0.139626720 1.226461930 0.591534720 C6 C -0.092260700 1.221192560 0.636980200 C7 C 0.232693730 1.302903560 0.639509050 C8 C -0.037832170 1.223006200 0.600653690 C9 C 0.111434190 1.012861580 0.606725570 C10 C 0.192171000 1.218303560 0.656750020 C11 C 0.086190140 1.174306650 0.570099710 C12 C 0.022000150 1.179352900 0.605812890 C13 C 0.139047780 0.848739190 0.568831480 C14 C 0.028381920 1.133451760 0.647103140 C15 C 0.128308160 0.908585070 0.608549810 C16 C 0.146009740 1.180562860 0.632824630 C17 C 0.179419690 1.309987660 0.574274800 C18 C 0.115567810 1.000266000 0.526074440 C19 C 0.105054530 1.058761300 0.565434510 C20 C 0.132681860 0.894556420 0.527614910 C21 C 0.160839290 0.727526690 0.486627070 C22 C 0.167815250 0.677336860 0.531777790 C23 C 0.322365500 1.426767500 0.648400570 C24 C 0.315380120 1.476965930 0.603252740 C25 C -0.210342170 1.266579560 0.667105830 C26 C -0.203361680 1.216396750 0.712257570 N1 N -0.141323220 1.175331600 0.713426240 N2 N -0.153664140 1.264086000 0.633585620 N3 N 0.156151330 0.743339480 0.568789710 N4 N 0.143822030 0.832095650 0.488946680 N5 N 0.280000950 1.343964590 0.662257930 N6 N 0.267660270 1.432713630 0.582417350 O1 O 0.182476260 0.586557900 0.534472520 O2 O 0.169676930 0.678556990 0.451708030 O3 O 0.362182050 1.457896290 0.670063830 O4 O 0.349371020 1.549924350 0.587304840 O5 O -0.261876450 1.305348520 0.661552680 O6 O -0.249078280 1.213366080 0.744323550 H1 H 0.102935090 1.053887730 0.678427200 H2 H -0.020679560 1.096045600 0.715176650 H3 H -0.043289870 1.258667860 0.568891860 H4 H 0.197502040 1.183401300 0.688686730 H5 H 0.081238930 1.209936520 0.538051660 H6 H 0.133363270 0.872361720 0.640281710 H7 H 0.174888110 1.346016430 0.542399770 H8 H 0.110768010 1.034978490 0.493993900 H9 H 0.285178630 1.311684130 0.692064130 H10 H 0.263629890 1.466610900 0.552699750 H11 H 0.139404880 0.864092210 0.458932190 H12 H 0.160936360 0.709167320 0.598302100 H13 H -0.137477250 1.142537960 0.743398150 H14 H -0.159022170 1.297452720 0.604029370 #END data_TH5_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 30.239 _cell_length_b 7.5251 _cell_length_c 29.014 _cell_angle_alpha 90.0 _cell_angle_beta 120.2605 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.329798140 0.584593960 0.181529690 C2 C 0.199666990 0.251196810 0.141778810 C3 C 0.414699290 0.514394170 0.269414400 C4 C 0.453629770 0.391311560 0.299089120 C5 C 0.280640400 0.309693850 0.147840820 C6 C 0.452392610 0.222648690 0.277956500 C7 C 0.200902810 0.419860130 0.162909420 C8 C 0.412222980 0.176890350 0.227127900 C9 C 0.330746110 0.592215860 0.129386120 C10 C 0.242352160 0.533854730 0.176553980 C11 C 0.327507790 0.272446350 0.142418910 C12 C 0.373954840 0.299168270 0.198111410 C13 C 0.333249930 0.727387830 0.055605150 C14 C 0.375194790 0.468137280 0.219281810 C15 C 0.332607170 0.743569540 0.103376700 C16 C 0.281879170 0.478660450 0.169010840 C17 C 0.239878530 0.196345350 0.134268590 C18 C 0.330125880 0.406073710 0.061086090 C19 C 0.329504800 0.423248450 0.108213930 C20 C 0.332009160 0.558726900 0.034470310 C21 C 0.334538000 0.690162650 -0.042566130 C22 C 0.335895330 0.874923690 -0.019414800 C23 C 0.117488890 0.367471420 0.157638640 C24 C 0.116137310 0.182698380 0.134495170 C25 C 0.533175630 0.135546100 0.359237850 C26 C 0.534528650 0.320304990 0.382389530 N1 N 0.494308160 0.431134160 0.349806140 N2 N 0.491911410 0.104410230 0.308870090 N3 N 0.335112090 0.875604390 0.027796730 N4 N 0.332706540 0.548882550 -0.013145650 N5 N 0.160081940 0.468903410 0.169701740 N6 N 0.157685750 0.142186540 0.128764570 O1 O 0.337527140 1.009483280 -0.041165910 O2 O 0.335048170 0.670795490 -0.083599550 O3 O 0.083581870 0.419493500 0.164680330 O4 O 0.081107520 0.080772660 0.122261560 O5 O 0.565985100 0.025921570 0.383578480 O6 O 0.568462580 0.364603620 0.426020950 H1 H 0.330758690 0.715741610 0.197961010 H2 H 0.416018880 0.644606100 0.286139990 H3 H 0.411626150 0.045972930 0.211137300 H4 H 0.242936580 0.664146590 0.192885160 H5 H 0.326543420 0.141296610 0.125986910 H6 H 0.333579180 0.874754760 0.119397820 H7 H 0.238547540 0.065513550 0.117880800 H8 H 0.329176120 0.276134360 0.044385480 H9 H 0.160437450 0.590316420 0.184918410 H10 H 0.156258810 0.019998700 0.113466780 H11 H 0.331829680 0.427983580 -0.028895490 H12 H 0.336020780 0.998297390 0.042567950 H13 H 0.495717330 0.552412940 0.365599150 H14 H 0.491537550 -0.017897450 0.294140090 #END data_TH5_01571 loop_ _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 19.1698 _cell_length_b 9.5131 _cell_length_c 14.0379 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.979973310 0.079054690 0.623334770 C2 C 1.157481260 -0.177962570 0.552901720 C3 C 0.857540290 -0.038962880 0.618161830 C4 C 0.813341840 -0.144501710 0.652881410 C5 C 1.067185040 -0.100684810 0.659740400 C6 C 0.837428420 -0.238758230 0.722234900 C7 C 1.133396960 -0.083703840 0.483549560 C8 C 0.905739110 -0.227577200 0.756939040 C9 C 1.002649770 0.152080670 0.715255270 C10 C 1.075799090 0.002482980 0.502674720 C11 C 1.024551640 -0.095387790 0.751687820 C12 C 0.949014980 -0.123107940 0.722279250 C13 C 1.023959730 0.345100270 0.822052360 C14 C 0.924884370 -0.028679260 0.652801810 C15 C 1.001168280 0.294905230 0.733520870 C16 C 1.043056020 -0.006258010 0.590262190 C17 C 1.123995060 -0.186135320 0.641455390 C18 C 1.049373480 0.106299260 0.872295780 C19 C 1.026782460 0.057654720 0.784733370 C20 C 1.048050900 0.250846050 0.891403590 C21 C 1.071136230 0.445390480 1.004735700 C22 C 1.044747750 0.548642380 0.928763120 C23 C 1.225355460 -0.158926770 0.370183590 C24 C 1.251735310 -0.262194290 0.446153980 C25 C 0.723586740 -0.362583180 0.725541670 C26 C 0.697202700 -0.259335580 0.649561990 N1 N 0.745019100 -0.159518320 0.620385610 N2 N 0.791678040 -0.342107810 0.754731330 N3 N 1.023554990 0.487992730 0.844125580 N4 N 1.070225730 0.305408190 0.978467990 N5 N 1.168288760 -0.079091840 0.396461630 N6 N 1.214947100 -0.261674560 0.530808810 O1 O 1.042816120 0.673842160 0.942545810 O2 O 1.091177260 0.484567810 1.081817370 O3 O 1.252817410 -0.148815060 0.293098140 O4 O 1.301169460 -0.338129730 0.432357510 O5 O 0.687102390 -0.454889240 0.757171360 O6 O 0.638739120 -0.265631180 0.617883020 H1 H 0.961246080 0.152346320 0.569406570 H2 H 0.838380530 0.033471720 0.564477240 H3 H 0.923871050 -0.301076800 0.810624590 H4 H 1.057569770 0.075090000 0.448495150 H5 H 1.043283260 -0.168682080 0.805611520 H6 H 0.982617080 0.368757410 0.680326690 H7 H 1.143057290 -0.259454320 0.694651280 H8 H 1.068121710 0.034224950 0.926471970 H9 H 1.151496180 -0.011531470 0.345675000 H10 H 1.232934940 -0.330256850 0.580183530 H11 H 1.087760720 0.238623580 1.029258200 H12 H 1.006304000 0.557337580 0.794749490 H13 H 0.726889360 -0.092233370 0.570292870 H14 H 0.808332160 -0.410944520 0.804811240 #END data_TH5_01572 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 16.5347 _cell_length_b 16.5347 _cell_length_c 16.5347 _cell_angle_alpha 101.8348 _cell_angle_beta 101.8348 _cell_angle_gamma 101.8348 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.993817420 0.294992770 0.190929850 C2 C 1.226038360 0.479810260 0.344510110 C3 C 0.971645830 0.139441150 0.207712220 C4 C 0.964017400 0.084837720 0.261850270 C5 C 1.084097680 0.393375470 0.325453320 C6 C 0.969055050 0.118341250 0.348314000 C7 C 1.221000380 0.446309840 0.258046630 C8 C 0.981728990 0.206483260 0.380730550 C9 C 0.924666420 0.341473640 0.203821760 C10 C 1.146906070 0.385940920 0.205119880 C11 C 1.003141650 0.356999240 0.350949910 C12 C 0.989195030 0.259918030 0.326853910 C13 C 0.802895770 0.396631810 0.163226360 C14 C 0.984146520 0.226353700 0.240233480 C15 C 0.861777320 0.352063490 0.140459420 C16 C 1.079051180 0.359812790 0.238834000 C17 C 1.156986990 0.452979900 0.378140860 C18 C 0.871862410 0.419113460 0.313474610 C19 C 0.929714700 0.375040750 0.290441810 C20 C 0.807936470 0.430140620 0.249689400 C21 C 0.682649750 0.488555140 0.211891920 C22 C 0.677129790 0.451850320 0.117175330 C23 C 1.367067710 0.533851930 0.273638890 C24 C 1.372589830 0.570545020 0.368359460 C25 C 0.948568000 -0.025959460 0.374648410 C26 C 0.943056300 -0.062660360 0.279932160 N1 N 0.951372720 -0.003227610 0.232350270 N2 N 0.961132770 0.061672880 0.399842510 N3 N 0.738274550 0.409115160 0.101917110 N4 N 0.748041350 0.474029630 0.269409200 N5 N 1.291212780 0.474819520 0.227316230 N6 N 1.300969220 0.539719950 0.394805550 O1 O 0.622999580 0.460024410 0.060409490 O2 O 0.633109250 0.527294890 0.234035190 O3 O 1.425175560 0.555382360 0.242321640 O4 O 1.435302000 0.622637320 0.415958940 O5 O 0.942329640 -0.070912110 0.423279560 O6 O 0.932234750 -0.138188870 0.249653630 H1 H 0.989901670 0.268943430 0.123698070 H2 H 0.967650730 0.112854070 0.140878690 H3 H 0.985537640 0.231766500 0.447762230 H4 H 1.143661250 0.360403980 0.138276220 H5 H 1.007063470 0.383052960 0.418182370 H6 H 0.857314650 0.326377770 0.073340210 H7 H 1.161539710 0.479314460 0.445160710 H8 H 0.875204860 0.445307840 0.380219370 H9 H 1.288512370 0.451202660 0.165003470 H10 H 1.305546770 0.564481420 0.457371110 H11 H 0.750871520 0.498589350 0.331577500 H12 H 0.733831410 0.385288270 0.039209620 H13 H 0.947614480 -0.028358220 0.170057890 H14 H 0.964640080 0.084927870 0.462424240 #END data_TH5_01573 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 11.9682 _cell_length_b 35.6537 _cell_length_c 21.0343 _cell_angle_alpha 90.0 _cell_angle_beta 38.8978 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.272592060 0.894880540 0.443601490 C2 C 0.520457680 0.854254060 0.505034740 C3 C 0.275384180 0.850899070 0.343610280 C4 C 0.226212980 0.816357570 0.338904630 C5 C 0.279262210 0.856306800 0.536747230 C6 C 0.131922500 0.790168440 0.417209680 C7 C 0.614745890 0.880443930 0.426732680 C8 C 0.086709590 0.798492950 0.500300470 C9 C 0.093755140 0.909863510 0.546323760 C10 C 0.540367710 0.894599300 0.403491850 C11 C 0.098088510 0.846411930 0.588522060 C12 C 0.135768990 0.832649980 0.504337090 C13 C -0.143455500 0.954429470 0.665102980 C14 C 0.230226770 0.858886750 0.425891460 C15 C 0.023304860 0.945053250 0.566052170 C16 C 0.373722320 0.882543310 0.458302050 C17 C 0.351686970 0.842191600 0.560182930 C18 C -0.165365780 0.892650170 0.722745290 C19 C -0.000703910 0.883627640 0.624771640 C20 C -0.237741120 0.928241610 0.743409500 C21 C -0.486670690 0.972951280 0.869505280 C22 C -0.383381920 1.001639430 0.783724470 C23 C 0.867762890 0.879560050 0.390394020 C24 C 0.764479530 0.850867060 0.476165910 C25 C 0.123419380 0.745100070 0.331195310 C26 C 0.226723490 0.773788100 0.245411250 N1 N 0.268403060 0.806895660 0.257698430 N2 N 0.085752550 0.756163390 0.409384600 N3 N -0.220509330 0.989497420 0.689101800 N4 N -0.403151500 0.938768000 0.840793940 N5 N 0.782199750 0.891653750 0.373865040 N6 N 0.599544690 0.840923060 0.525552280 O1 O -0.441284000 1.032567870 0.798517750 O2 O -0.630636610 0.979977030 0.955759440 O3 O 1.013392940 0.890634860 0.341211550 O4 O 0.824070140 0.838033480 0.498434120 O5 O 0.078777420 0.715052000 0.329856700 O6 O 0.268164010 0.767639580 0.172597690 H1 H 0.345911730 0.915244830 0.382714250 H2 H 0.348351860 0.870977060 0.282594790 H3 H 0.013703890 0.778023620 0.560514680 H4 H 0.614470940 0.914862680 0.342729100 H5 H 0.024779020 0.826047750 0.649408410 H6 H 0.095200740 0.965530840 0.505980770 H7 H 0.279805060 0.821909360 0.620654820 H8 H -0.239443320 0.872583270 0.783909800 H9 H 0.851880580 0.910553970 0.317113960 H10 H 0.533052120 0.821995780 0.581885740 H11 H -0.472814330 0.920151830 0.898127870 H12 H -0.153988030 1.008705060 0.633342130 H13 H 0.336490770 0.825523580 0.200567440 H14 H 0.017641980 0.736968800 0.465351620 #END data_TH5_01574 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.613 _cell_length_b 13.8203 _cell_length_c 23.9057 _cell_angle_alpha 90.0 _cell_angle_beta 54.0674 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.971882030 0.235549860 0.073059870 C2 C 1.079342910 0.492184010 0.135346640 C3 C 1.158008540 0.096200700 0.017975640 C4 C 1.238793030 0.029095420 0.025294170 C5 C 1.001425460 0.326731910 0.151529080 C6 C 1.227511680 0.025129000 0.086936440 C7 C 1.090619690 0.496152400 0.073706170 C8 C 1.135437630 0.088265540 0.141323650 C9 C 0.821152160 0.212641960 0.135986470 C10 C 1.056984760 0.414713210 0.050982940 C11 C 0.951003540 0.228210500 0.187142340 C12 C 1.056099850 0.154275740 0.133664230 C13 C 0.571816170 0.176401390 0.198846520 C14 C 1.067399470 0.158247990 0.071911030 C15 C 0.703183670 0.196656760 0.136324980 C16 C 1.012725860 0.330706490 0.089776340 C17 C 1.034415930 0.406772980 0.174331980 C18 C 0.680603680 0.188730120 0.259674110 C19 C 0.809848350 0.208671790 0.197740910 C20 C 0.560531520 0.172441510 0.260489480 C21 C 0.303001050 0.134889600 0.328167000 C22 C 0.315361850 0.139230930 0.260640110 C23 C 1.171433250 0.666890560 0.054148520 C24 C 1.159092430 0.662540620 0.121670910 C25 C 1.403684710 -0.108164580 0.041761810 C26 C 1.416051310 -0.103814150 -0.025767000 N1 N 1.331723730 -0.035068290 -0.027454330 N2 N 1.309872770 -0.042751060 0.091954350 N3 N 0.449632820 0.159730080 0.202071720 N4 N 0.427771900 0.152062920 0.321483820 N5 N 1.135736480 0.582601000 0.036578190 N6 N 1.113879830 0.574916550 0.155987000 O1 O 0.214391500 0.125615470 0.259242880 O2 O 0.191738970 0.117640470 0.383024820 O3 O 1.209703610 0.739127990 0.019164900 O4 O 1.187098010 0.731149810 0.142937680 O5 O 1.471529880 -0.164918800 0.050016860 O6 O 1.494210480 -0.156937140 -0.073775360 H1 H 0.980653160 0.238636630 0.025128910 H2 H 1.167527000 0.098674590 -0.029955960 H3 H 1.127496660 0.084601360 0.188825660 H4 H 1.066077950 0.418546430 0.003190710 H5 H 0.942234830 0.225131360 0.235072880 H6 H 0.710771420 0.199555350 0.088895650 H7 H 1.026039310 0.404464940 0.221976000 H8 H 0.670720200 0.185499460 0.307681780 H9 H 1.144389120 0.586562810 -0.008039730 H10 H 1.106255850 0.573143620 0.200392080 H11 H 0.417971410 0.148958450 0.366414200 H12 H 0.456127190 0.162356710 0.157974250 H13 H 1.341022700 -0.033050080 -0.072281390 H14 H 1.302867400 -0.046470020 0.136157490 #END data_TH5_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 20.0437 _cell_length_b 10.9755 _cell_length_c 74.3716 _cell_angle_alpha 90.0 _cell_angle_beta 160.2024 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.332277300 1.219811730 0.343217340 C2 C 0.415302220 1.083304900 0.310533060 C3 C 0.492605650 1.097853720 0.410076810 C4 C 0.665240960 1.052110010 0.461668830 C5 C 0.527388470 1.188139000 0.365452060 C6 C 0.847965370 1.072937210 0.499780310 C7 C 0.232576560 1.062481110 0.272420780 C8 C 0.858244830 1.139526470 0.486339220 C9 C 0.381090830 1.355206180 0.353763750 C10 C 0.197550480 1.104906140 0.281019200 C11 C 0.670447580 1.258356610 0.413750450 C12 C 0.687137810 1.184340720 0.435327390 C13 C 0.332127960 1.571424200 0.344170720 C14 C 0.504083530 1.163477950 0.397147330 C15 C 0.265446260 1.451983290 0.329950820 C16 C 0.344334330 1.167275130 0.327271560 C17 C 0.563199710 1.146578690 0.357284770 C18 C 0.631071200 1.493661280 0.406208290 C19 C 0.564142460 1.376071950 0.391942740 C20 C 0.514845010 1.592252530 0.382279250 C21 C 0.472937810 1.816096240 0.374179200 C22 C 0.272775890 1.793279730 0.332431530 C23 C 0.108472360 0.953468660 0.214021930 C24 C 0.308650220 0.976270760 0.255775220 C25 C 1.022628170 0.959084700 0.568066850 C26 C 0.822458620 0.936261050 0.526315900 N1 N 0.661929770 0.985391290 0.476779420 N2 N 1.015891620 1.025734110 0.550606430 N3 N 0.221394270 1.672199270 0.321391940 N4 N 0.575341620 1.712546690 0.395212480 N5 N 0.089735990 0.999133790 0.226501890 N6 N 0.443693380 1.039481530 0.300328180 O1 O 0.168488830 1.875795380 0.310944050 O2 O 0.535422500 1.917619420 0.387478810 O3 O -0.022565610 0.899381250 0.173263630 O4 O 0.344394580 0.941167530 0.249805810 O5 O 1.174526300 0.921141000 0.612900160 O6 O 0.807585840 0.879291430 0.536363410 H1 H 0.190193560 1.203617230 0.313581870 H2 H 0.351899370 1.081221920 0.380871800 H3 H 1.000434200 1.155133530 0.516138360 H4 H 0.055586850 1.088299570 0.251263940 H5 H 0.812525800 1.274547250 0.443383270 H6 H 0.123776840 1.436855160 0.300406270 H7 H 0.704131200 1.162220380 0.386533940 H8 H 0.772286940 1.510779720 0.435663590 H9 H -0.042960530 0.983407510 0.198615390 H10 H 0.574908500 1.053822840 0.327488360 H11 H 0.706966480 1.729020760 0.422670020 H12 H 0.089115870 1.658591430 0.293805760 H13 H 0.531042900 0.969597090 0.449683160 H14 H 1.148910140 1.040031190 0.578555310 #END data_TH5_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 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 13.8014 _cell_length_b 16.3273 _cell_length_c 24.3751 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.987364000 0.261341770 0.105646260 C2 C 0.934992480 0.385876760 -0.047187530 C3 C 0.904593370 0.320091810 0.193149160 C4 C 0.818163460 0.340368870 0.220081170 C5 C 0.887654270 0.295340170 0.025903880 C6 C 0.728863430 0.327043960 0.194173610 C7 C 1.024293250 0.399199750 -0.021281610 C8 C 0.725900100 0.293430530 0.141306450 C9 C 0.970254660 0.171421720 0.091116880 C10 C 1.045162400 0.360224860 0.028553190 C11 C 0.822095310 0.236681590 0.057698010 C12 C 0.811548230 0.273597460 0.115020580 C13 C 1.005708720 0.027459750 0.085047370 C14 C 0.901009590 0.286944920 0.140975440 C15 C 1.032485570 0.106714290 0.101064210 C16 C 0.977115470 0.308688680 0.051857400 C17 C 0.866464220 0.333563020 -0.023287620 C18 C 0.853799430 0.080050820 0.049217120 C19 C 0.880794710 0.158072630 0.065160570 C20 C 0.916412270 0.014135030 0.059136450 C21 C 0.948772780 -0.134880440 0.051673360 C22 C 1.046594740 -0.120283330 0.080055890 C23 C 1.077276900 0.493132870 -0.095416920 C24 C 0.979446500 0.478543810 -0.123793720 C25 C 0.639289420 0.381511660 0.274495120 C26 C 0.737114650 0.396114630 0.302874060 N1 N 0.817691890 0.373940900 0.272674260 N2 N 0.644705550 0.348130340 0.222487730 N3 N 1.065718280 -0.039892970 0.094097520 N4 N 0.892739060 -0.065704310 0.043902230 N5 N 1.090297670 0.451725660 -0.046524480 N6 N 0.917313800 0.425911700 -0.096710110 O1 O 1.102466740 -0.175471710 0.089305500 O2 O 0.923141200 -0.202231470 0.037286140 O3 O 1.138151750 0.537725700 -0.114721590 O4 O 0.958811320 0.510989770 -0.166736260 O5 O 0.563313150 0.398203180 0.296343580 O6 O 0.742640670 0.424980250 0.348363840 H1 H 1.056802330 0.271703110 0.125789900 H2 H 0.973339940 0.330650180 0.213569250 H3 H 0.656391170 0.283363430 0.121615440 H4 H 1.114507700 0.370957660 0.048271370 H5 H 0.752659390 0.226323790 0.037550900 H6 H 1.101774490 0.116366390 0.121094290 H7 H 0.797554800 0.323663850 -0.043679980 H8 H 0.784838280 0.069073730 0.029130610 H9 H 1.155099440 0.461942720 -0.028301910 H10 H 0.853137660 0.416891170 -0.115900180 H11 H 0.828488550 -0.076281450 0.025153400 H12 H 1.130440930 -0.031223850 0.112764870 H13 H 0.881630140 0.383929040 0.291904080 H14 H 0.579670160 0.338865330 0.204303410 #END data_TH5_01577 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 18.9556 _cell_length_b 12.4453 _cell_length_c 15.7104 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.275138310 0.745049500 0.170665020 C2 C 0.082965160 0.838639130 0.296506390 C3 C 0.348710380 0.895577430 0.097536540 C4 C 0.386083560 0.992091450 0.106275770 C5 C 0.209341360 0.823811390 0.289126130 C6 C 0.391814660 1.041195950 0.186281120 C7 C 0.077233270 0.789531740 0.216503240 C8 C 0.360176850 0.993839620 0.257630140 C9 C 0.311469600 0.673670710 0.236607670 C10 C 0.138084790 0.757455080 0.172699130 C11 C 0.285744010 0.835927830 0.318732530 C12 C 0.323386140 0.898581130 0.248436450 C13 C 0.369371310 0.516158740 0.291324040 C14 C 0.317645900 0.849386770 0.168286800 C15 C 0.337310360 0.571028610 0.223726030 C16 C 0.203599390 0.774617570 0.208977420 C17 C 0.149554590 0.855721360 0.332793650 C18 C 0.348771980 0.669281560 0.383821350 C19 C 0.317208950 0.722861960 0.316758840 C20 C 0.375098260 0.565259300 0.371330840 C21 C 0.435056540 0.405204900 0.431472160 C22 C 0.428780630 0.351415870 0.343828960 C23 C -0.053302590 0.802495890 0.220374800 C24 C -0.047023210 0.856300880 0.308012850 C25 C 0.462608900 1.190607880 0.126101000 C26 C 0.456325830 1.136820080 0.038456990 N1 N 0.418378730 1.042026200 0.037045080 N2 N 0.429479830 1.137149670 0.192025610 N3 N 0.396288290 0.412598790 0.281772390 N4 N 0.407379730 0.507712640 0.436758490 N5 N 0.009937430 0.774126160 0.182826610 N6 N 0.021040410 0.869245000 0.337806540 O1 O 0.450808930 0.261950290 0.330579000 O2 O 0.462324400 0.360559060 0.491234030 O3 O -0.109705650 0.786391490 0.187048140 O4 O -0.098193980 0.885034880 0.347695130 O5 O 0.494328190 1.273756560 0.136180480 O6 O 0.482804310 1.175161850 -0.024484630 H1 H 0.270680260 0.706866050 0.108455790 H2 H 0.344590800 0.858220200 0.035318740 H3 H 0.364927440 1.032510170 0.319276310 H4 H 0.133065540 0.719512290 0.110800690 H5 H 0.290196390 0.874111190 0.380942390 H6 H 0.333143590 0.532294000 0.162043500 H7 H 0.153409110 0.893800210 0.394761250 H8 H 0.353470740 0.706565080 0.446007280 H9 H 0.004961910 0.738757870 0.125104470 H10 H 0.024344310 0.904808670 0.395627780 H11 H 0.411902280 0.542127320 0.494895300 H12 H 0.392531600 0.376094320 0.224360660 H13 H 0.414684590 1.007520510 -0.021143080 H14 H 0.434070420 1.173558240 0.249387390 #END data_TH5_01578 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.5702 _cell_length_b 13.6001 _cell_length_c 31.1689 _cell_angle_alpha 90.0 _cell_angle_beta 84.9063 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.260683960 0.395425560 0.401485970 C2 C 0.433328000 0.138266150 0.399434390 C3 C 0.292638050 0.534331630 0.455640250 C4 C 0.355157640 0.602996220 0.469659110 C5 C 0.404438640 0.307017510 0.381840960 C6 C 0.444055490 0.610260650 0.448666560 C7 C 0.344430040 0.130999790 0.420425500 C8 C 0.470527540 0.548866180 0.413634140 C9 C 0.260536820 0.421768600 0.353815300 C10 C 0.285326050 0.212450270 0.422071960 C11 C 0.425208920 0.408868580 0.362634670 C12 C 0.408392390 0.481298030 0.400009610 C13 C 0.195902970 0.461488900 0.287578190 C14 C 0.319333240 0.474021860 0.421039570 C15 C 0.184040040 0.437829740 0.331475380 C16 C 0.315380710 0.299738990 0.402870910 C17 C 0.463218400 0.226990030 0.380066000 C18 C 0.361925560 0.452355680 0.289467100 C19 C 0.349595240 0.429042740 0.332784140 C20 C 0.284799910 0.468746730 0.266584700 C21 C 0.222338600 0.510039880 0.197328690 C22 C 0.124955740 0.502085750 0.220325800 C23 C 0.370040890 -0.043293310 0.439534690 C24 C 0.467429520 -0.035330630 0.416542870 C25 C 0.485152030 0.743524230 0.497808350 C26 C 0.387770160 0.735560770 0.520807030 N1 N 0.331781030 0.665521700 0.504365760 N2 N 0.503988740 0.679593120 0.463701030 N3 N 0.121162170 0.478392430 0.263560310 N4 N 0.293369040 0.492448160 0.222892430 N5 N 0.317587260 0.041320580 0.439246810 N6 N 0.489791410 0.055393710 0.398580990 O1 O 0.056846950 0.515676110 0.201721160 O2 O 0.235360540 0.530273910 0.159567020 O3 O 0.341795420 -0.118438400 0.456584300 O4 O 0.520325150 -0.103837770 0.414441920 O5 O 0.540944240 0.801705500 0.508940560 O6 O 0.362432970 0.787100430 0.551103110 H1 H 0.191559430 0.389774310 0.417808900 H2 H 0.223985280 0.529303970 0.472113700 H3 H 0.539509160 0.555082500 0.397608360 H4 H 0.216643570 0.206048830 0.438403710 H5 H 0.494334490 0.414512060 0.346312250 H6 H 0.114926050 0.432394180 0.347421820 H7 H 0.532167590 0.231835930 0.363895800 H8 H 0.430443770 0.458155320 0.272910900 H9 H 0.253580990 0.034955440 0.454519860 H10 H 0.554180430 0.059526380 0.383539910 H11 H 0.357135650 0.497957280 0.207293810 H12 H 0.056537670 0.473407200 0.278280800 H13 H 0.267826750 0.661120370 0.519851690 H14 H 0.568422900 0.685692410 0.448865410 #END data_TH5_01579 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 28.2805 _cell_length_b 28.2805 _cell_length_c 13.3329 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.220366960 0.654358780 0.222589510 C2 C -0.291540870 0.519792280 0.224472650 C3 C -0.157750290 0.669706410 0.361901730 C4 C -0.115258050 0.655829750 0.407236820 C5 C -0.224307890 0.569333570 0.190277770 C6 C -0.090439530 0.616563400 0.370546760 C7 C -0.316360110 0.559058260 0.261159220 C8 C -0.108088010 0.591131870 0.288485480 C9 C -0.205408880 0.659999470 0.113068250 C10 C -0.294892970 0.603710680 0.262299710 C11 C -0.174435450 0.581687480 0.154686470 C12 C -0.150053560 0.605068930 0.244190340 C13 C -0.197838710 0.698068930 -0.047467290 C14 C -0.174916430 0.644406840 0.280945480 C15 C -0.214065700 0.698508600 0.051829160 C16 C -0.249171480 0.608670400 0.227032860 C17 C -0.245227830 0.525135950 0.188884500 C18 C -0.164407840 0.619934010 -0.021593260 C19 C -0.180546960 0.620661450 0.076310090 C20 C -0.173023160 0.658801570 -0.084160060 C21 C -0.164053890 0.696206650 -0.251347670 C22 C -0.191239750 0.739221640 -0.211153350 C23 C -0.386828310 0.509831460 0.298103110 C24 C -0.359637880 0.466815670 0.257922450 C25 C -0.027790770 0.626491690 0.499027280 C26 C -0.054980530 0.669504220 0.539224780 N1 N -0.096400040 0.680083860 0.489021000 N2 N -0.048323490 0.604019210 0.417949020 N3 N -0.205607680 0.735950300 -0.112332910 N4 N -0.157537790 0.659882650 -0.183413320 N5 N -0.362352350 0.552109580 0.295815900 N6 N -0.314275790 0.476046930 0.224741010 O1 O -0.199351290 0.773358040 -0.262724160 O2 O -0.149509460 0.694510460 -0.336398780 O3 O -0.426764940 0.506651090 0.329360810 O4 O -0.376919190 0.427796740 0.255715980 O5 O 0.008908130 0.613439300 0.536074610 O6 O -0.040936930 0.692284270 0.609768670 H1 H -0.239666250 0.684890640 0.251117770 H2 H -0.176687160 0.700156350 0.390883110 H3 H -0.088601570 0.560787790 0.260666880 H4 H -0.314414950 0.633878280 0.290859870 H5 H -0.155139310 0.551153470 0.126159020 H6 H -0.233240940 0.729081280 0.079494510 H7 H -0.226325460 0.494511490 0.160638160 H8 H -0.145163780 0.589711780 -0.050736650 H9 H -0.380720720 0.580137350 0.322530380 H10 H -0.296796680 0.447363510 0.198477120 H11 H -0.139565570 0.631779940 -0.210973030 H12 H -0.223480900 0.764557600 -0.086901800 H13 H -0.113930660 0.708510890 0.516363000 H14 H -0.030006410 0.575738800 0.392294560 #END data_TH5_01580 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.6222 _cell_length_b 21.899 _cell_length_c 41.0569 _cell_angle_alpha 90.0 _cell_angle_beta 142.2181 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.401756590 0.547511690 0.927568330 C2 C 0.054146650 0.399082610 0.822104390 C3 C 0.644051490 0.570402370 0.944168350 C4 C 0.686932410 0.586589590 0.922571630 C5 C 0.155587140 0.501982750 0.839329890 C6 C 0.555997390 0.596898310 0.867793520 C7 C 0.185075960 0.388774110 0.876881800 C8 C 0.382045280 0.591028760 0.834554750 C9 C 0.279745530 0.599301160 0.907669340 C10 C 0.301824430 0.435494660 0.913011030 C11 C 0.159431630 0.566589510 0.826189370 C12 C 0.340868110 0.575033630 0.856199480 C13 C 0.166111180 0.680300720 0.913344440 C14 C 0.472039780 0.564707500 0.911076770 C15 C 0.288887580 0.634303320 0.937875230 C16 C 0.286755900 0.491655290 0.894206370 C17 C 0.039820290 0.456123230 0.803396350 C18 C 0.026871490 0.654927550 0.828262150 C19 C 0.148569310 0.609627310 0.852791770 C20 C 0.035169050 0.690606940 0.858565980 C21 C -0.088077110 0.774585260 0.861853030 C22 C 0.055360730 0.763293760 0.921860150 C23 C 0.086616580 0.282227890 0.861689330 C24 C -0.056803630 0.293518780 0.801682150 C25 C 0.771377790 0.619918330 0.877076390 C26 C 0.914812280 0.608620720 0.937083140 N1 N 0.858212560 0.592935490 0.954140320 N2 N 0.604574760 0.612903840 0.848027700 N3 N 0.169430920 0.716878890 0.941939010 N4 N -0.084227690 0.736841960 0.835824440 N5 N 0.194501300 0.331338450 0.893716340 N6 N -0.059135480 0.351308970 0.787605160 O1 O 0.066794870 0.793061990 0.949292680 O2 O -0.196123120 0.813767460 0.839294960 O3 O 0.103111290 0.233735860 0.879333080 O4 O -0.159782720 0.254431400 0.769332580 O5 O 0.803142470 0.633909720 0.856989910 O6 O 1.066078040 0.613193520 0.966989790 H1 H 0.503565080 0.539494850 0.970161980 H2 H 0.746398500 0.562524940 0.986625740 H3 H 0.281678600 0.599108350 0.792203760 H4 H 0.402714320 0.427040000 0.955335410 H5 H 0.057617770 0.574601890 0.783594940 H6 H 0.389728660 0.626697990 0.980306170 H7 H -0.062006830 0.463629810 0.760912700 H8 H -0.075016220 0.663277810 0.785883760 H9 H 0.288373300 0.323214400 0.933158700 H10 H -0.154352320 0.358072320 0.747934270 H11 H -0.179533030 0.744823360 0.796305450 H12 H 0.263228540 0.709970120 0.981533610 H13 H 0.954190530 0.585627120 0.993772650 H14 H 0.511449520 0.620491100 0.808547090 #END data_TH5_01581 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 28.8071 _cell_length_b 14.6854 _cell_length_c 12.4104 _cell_angle_alpha 90.0 _cell_angle_beta 137.7129 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.164586780 0.260465290 0.922293540 C2 C 0.228589690 -0.016593610 1.085735420 C3 C 0.118201350 0.351091290 1.007671760 C4 C 0.130951890 0.385712430 1.132878980 C5 C 0.246000190 0.145341080 1.126129730 C6 C 0.195160780 0.371459610 1.292309520 C7 C 0.164382430 -0.002341880 0.926304610 C8 C 0.246685340 0.322568510 1.326699500 C9 C 0.224505100 0.300717700 0.960802230 C10 C 0.140992620 0.086451150 0.866799140 C11 C 0.283419310 0.234086130 1.217354070 C12 C 0.233665990 0.288632840 1.202399470 C13 C 0.280366460 0.379787240 0.911115500 C14 C 0.169341510 0.302913020 1.042680670 C15 C 0.220090570 0.347046040 0.856446070 C16 C 0.181676170 0.159618840 0.966411900 C17 C 0.269477920 0.057931910 1.185833830 C18 C 0.348575140 0.318517850 1.175464640 C19 C 0.288830650 0.286436420 1.120519560 C20 C 0.344575780 0.365529310 1.070542050 C21 C 0.405159800 0.446373140 1.026793260 C22 C 0.334821460 0.461989200 0.852146770 C23 C 0.143437650 -0.168595150 0.877194800 C24 C 0.213772350 -0.184207560 1.051851640 C25 C 0.158587270 0.456116850 1.392746130 C26 C 0.088246980 0.471723940 1.218096080 N1 N 0.081206060 0.434721300 1.104216920 N2 N 0.205586700 0.407110590 1.413055610 N3 N 0.278809790 0.426900200 0.810935750 N4 N 0.403193200 0.399277270 1.119767630 N5 N 0.125425080 -0.078463470 0.831022420 N6 N 0.249805640 -0.106071160 1.139856720 O1 O 0.329273340 0.502153930 0.758188810 O2 O 0.458209510 0.473541940 1.078341800 O3 O 0.106759750 -0.231020640 0.787297760 O4 O 0.235688440 -0.259639580 1.107471680 O5 O 0.171514980 0.484830230 1.503830370 O6 O 0.042569110 0.513432120 1.183673090 H1 H 0.114659990 0.271545740 0.798323700 H2 H 0.068320700 0.362508160 0.884670120 H3 H 0.296212130 0.311915310 1.450530570 H4 H 0.091207940 0.096737480 0.743197790 H5 H 0.333345580 0.222998440 1.341321750 H6 H 0.170642350 0.358447300 0.732802870 H7 H 0.319103030 0.046152970 1.309063830 H8 H 0.398537190 0.307843350 1.298648440 H9 H 0.078945270 -0.069243390 0.715623220 H10 H 0.296056340 -0.117433420 1.254722860 H11 H 0.449930580 0.389509320 1.234566700 H12 H 0.232812430 0.437714420 0.695475040 H13 H 0.034580380 0.445550680 0.989684650 H14 H 0.251697930 0.397364950 1.528783020 #END data_TH5_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 12.1199 _cell_length_b 21.9157 _cell_length_c 13.8327 _cell_angle_alpha 90.0 _cell_angle_beta 53.8948 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.984029590 0.218457590 0.379011810 C2 C 1.340678340 0.128450190 0.081775970 C3 C 0.994043020 0.336538950 0.392663070 C4 C 1.011016810 0.393405650 0.339181070 C5 C 1.136360230 0.188247280 0.168707060 C6 C 1.033947040 0.396756360 0.227450670 C7 C 1.317746870 0.125097340 0.193505660 C8 C 1.039931630 0.343243940 0.169083980 C9 C 0.867791810 0.190799200 0.379687640 C10 C 1.203236290 0.153570740 0.293315150 C11 C 1.026468260 0.224658180 0.172229780 C12 C 1.023076690 0.287307530 0.222503760 C13 C 0.652624540 0.141109950 0.461753380 C14 C 1.000102260 0.283950860 0.334437250 C15 C 0.749652990 0.164490970 0.476244710 C16 C 1.113388770 0.184889720 0.280638240 C17 C 1.249122920 0.160278900 0.069734180 C18 C 0.795541710 0.171189230 0.252667420 C19 C 0.890765100 0.194153760 0.267754220 C20 C 0.675557990 0.144456550 0.350021850 C21 C 0.454837870 0.093401840 0.429386300 C22 C 0.429717550 0.089733820 0.551782330 C23 C 1.527265530 0.063290890 0.109133160 C24 C 1.552393310 0.066968590 -0.013266440 C25 C 1.046311790 0.509735890 0.227095060 C26 C 1.021203470 0.506064930 0.349487130 N1 N 1.005857120 0.447794210 0.394005270 N2 N 1.050278530 0.454285320 0.177567570 N3 N 0.531860710 0.114136090 0.556116760 N4 N 0.576288990 0.120616900 0.339674550 N5 N 1.411475490 0.092955580 0.201360930 N6 N 1.455890450 0.099445870 -0.015071970 O1 O 0.327663940 0.067055870 0.637738720 O2 O 0.373701570 0.073789650 0.413379030 O3 O 1.603753840 0.036297910 0.123082920 O4 O 1.649824790 0.043046160 -0.101293980 O5 O 1.061463490 0.557848900 0.178149880 O6 O 1.015450430 0.551119190 0.402505760 H1 H 0.966201320 0.215850650 0.465889410 H2 H 0.976338360 0.334449030 0.479178230 H3 H 1.057735030 0.346342020 0.082614080 H4 H 1.186428740 0.150701540 0.379404710 H5 H 1.044305090 0.227262040 0.085348480 H6 H 0.730909330 0.161671540 0.563115530 H7 H 1.267812990 0.162596450 -0.017157310 H8 H 0.812305390 0.173550320 0.166552540 H9 H 1.396264520 0.090136370 0.281470300 H10 H 1.473803290 0.101473460 -0.096332210 H11 H 0.591420340 0.122706830 0.259535600 H12 H 0.513878310 0.111385920 0.637344130 H13 H 0.989391500 0.446099550 0.474712930 H14 H 1.066914320 0.457431180 0.096913800 #END data_TH5_01583 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 26.9436 _cell_length_b 26.9436 _cell_length_c 17.7483 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.823394710 0.175192950 0.080742420 C2 C 0.951576860 0.186189560 -0.063117050 C3 C 0.793659960 0.255737490 0.147950280 C4 C 0.776284770 0.304538160 0.140953230 C5 C 0.864817850 0.198133960 -0.036801080 C6 C 0.769721920 0.325510440 0.069361100 C7 C 0.958139800 0.165215780 0.008473210 C8 C 0.780528780 0.297704590 0.004691420 C9 C 0.786195740 0.146603800 0.032314740 C10 C 0.917681320 0.160732000 0.057610190 C11 C 0.811249310 0.214006500 -0.051754740 C12 C 0.797663260 0.249567240 0.012108430 C13 C 0.727408280 0.082568430 0.001425980 C14 C 0.804237030 0.228556710 0.083829960 C15 C 0.760332350 0.104370980 0.052802140 C16 C 0.871392750 0.177123410 0.034919310 C17 C 0.904548180 0.202701420 -0.085649180 C18 C 0.747203480 0.146333170 -0.090458470 C19 C 0.779622180 0.167612740 -0.039408090 C20 C 0.720847760 0.103538310 -0.070167840 C21 C 0.659940510 0.038517910 -0.105354320 C22 C 0.667128620 0.015545290 -0.026927310 C23 C 1.047874700 0.151911890 -0.015308680 C24 C 1.040686140 0.174892350 -0.093731490 C25 C 0.740616450 0.404817120 0.124892580 C26 C 0.747809640 0.381844030 0.203319140 N1 N 0.765077140 0.333550120 0.203737420 N2 N 0.752364730 0.374176830 0.065054120 N3 N 0.700429460 0.039993950 0.019213850 N4 N 0.687722260 0.080614750 -0.119475290 N5 N 1.005569540 0.149291380 0.028530360 N6 N 0.992855480 0.189916280 -0.110151890 O1 O 0.645103740 -0.021286940 -0.007377940 O2 O 0.631920720 0.020829520 -0.151137980 O3 O 1.087791240 0.137253450 0.006125000 O4 O 1.074614690 0.179385200 -0.137630380 O5 O 0.725744720 0.446725270 0.116563560 O6 O 0.738935670 0.404614180 0.260330390 H1 H 0.828498800 0.158884690 0.136409670 H2 H 0.798610150 0.239851810 0.203633290 H3 H 0.775320630 0.314289740 -0.050464890 H4 H 0.923161830 0.144442550 0.112908570 H5 H 0.806149030 0.230313870 -0.107423400 H6 H 0.765140320 0.087843080 0.108081770 H7 H 0.899867130 0.218880490 -0.141191050 H8 H 0.741854970 0.162270940 -0.146022300 H9 H 1.010882430 0.134064470 0.080052430 H10 H 0.988689980 0.204984820 -0.162023310 H11 H 0.682593160 0.095334550 -0.171378680 H12 H 0.704780280 0.024424230 0.070707820 H13 H 0.769638360 0.318911490 0.255815590 H14 H 0.747441730 0.389826260 0.013734790 #END data_TH5_01584 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.9444 _cell_length_b 15.8115 _cell_length_c 20.3612 _cell_angle_alpha 90.0 _cell_angle_beta 126.9002 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.286860990 0.532177380 0.646469140 C2 C 0.501039630 0.556584440 0.899722420 C3 C 0.308557830 0.454397530 0.547860270 C4 C 0.331748790 0.379923800 0.528920020 C5 C 0.387891150 0.476991510 0.785416680 C6 C 0.356130490 0.308594610 0.579413490 C7 C 0.476656990 0.627914230 0.849230800 C8 C 0.357349210 0.311665390 0.648901180 C9 C 0.218220790 0.500371240 0.652309170 C10 C 0.407389500 0.623516400 0.766297120 C11 C 0.331985310 0.400167850 0.739919260 C12 C 0.334368310 0.385424300 0.667146020 C13 C 0.083308180 0.497705020 0.625732140 C14 C 0.309940910 0.456881880 0.616560320 C15 C 0.139143800 0.534717040 0.613882330 C16 C 0.363465510 0.548449530 0.734833130 C17 C 0.456180440 0.480779530 0.867336080 C18 C 0.187934060 0.391991500 0.714927780 C19 C 0.242647230 0.428914840 0.702896370 C20 C 0.107691170 0.426379720 0.676229820 C21 C -0.030233840 0.420287390 0.651190940 C22 C -0.056943270 0.498423040 0.595875250 C23 C 0.592136360 0.713301310 0.964696850 C24 C 0.618851720 0.635159040 1.020007470 C25 C 0.379774970 0.225937770 0.491452560 C26 C 0.353072150 0.304078450 0.436142600 N1 N 0.331471570 0.374036230 0.460434630 N2 N 0.378703710 0.235862250 0.558247730 N3 N 0.002895770 0.529795930 0.588458910 N4 N 0.050130650 0.391629960 0.686283170 N5 N 0.523093560 0.701997440 0.884036860 N6 N 0.570321530 0.563824510 0.981847590 O1 O -0.125500820 0.529862780 0.561501930 O2 O -0.076544510 0.386622930 0.662889810 O3 O 0.629164770 0.779707020 0.990331430 O4 O 0.678143430 0.636459110 1.091720060 O5 O 0.400204020 0.160669990 0.477190580 O6 O 0.351262330 0.303915340 0.375804520 H1 H 0.267903220 0.587642320 0.607208630 H2 H 0.289781510 0.509259050 0.508367940 H3 H 0.376325260 0.256095320 0.687585330 H4 H 0.389037750 0.679099300 0.727737080 H5 H 0.350947740 0.344706650 0.779185020 H6 H 0.119647490 0.589918750 0.574668990 H7 H 0.475574690 0.425929810 0.906950280 H8 H 0.206188670 0.336766640 0.753897070 H9 H 0.506232450 0.754034600 0.848332550 H10 H 0.588678910 0.512839650 1.019064750 H11 H 0.066842430 0.340103780 0.722569570 H12 H -0.015604030 0.581288900 0.551821370 H13 H 0.314021490 0.425039610 0.423397510 H14 H 0.396457950 0.183843930 0.594130380 #END data_TH5_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 10.807 _cell_length_b 24.4766 _cell_length_c 12.061 _cell_angle_alpha 90.0 _cell_angle_beta 109.9188 _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 0.079616550 0.918915580 0.657859410 C2 C 0.441028940 0.914366260 0.582090600 C3 C -0.047066260 0.827356370 0.644766280 C4 C -0.046020720 0.773694840 0.685550800 C5 C 0.314083740 0.898818940 0.708696400 C6 C 0.066236850 0.753238800 0.773130310 C7 C 0.328774260 0.934823990 0.494512860 C8 C 0.177567340 0.786422280 0.820014090 C9 C 0.116930990 0.951558460 0.772625020 C10 C 0.208523710 0.937232380 0.514473930 C11 C 0.287374750 0.881057540 0.819943580 C12 C 0.175698580 0.839334920 0.779253830 C13 C 0.099394730 1.022146110 0.905248810 C14 C 0.063237120 0.859828270 0.691517710 C15 C 0.052100330 0.996781370 0.794580460 C16 C 0.201625230 0.919312380 0.620959460 C17 C 0.433156490 0.896295720 0.689725870 C18 C 0.276738340 0.955852790 0.969825770 C19 C 0.229394530 0.931066890 0.860362060 C20 C 0.211657050 1.001692840 0.992825790 C21 C 0.198826410 1.073490740 1.133632590 C22 C 0.075850610 1.095897590 1.037694310 C23 C 0.454380410 0.951818770 0.359920500 C24 C 0.577350100 0.929403130 0.455855620 C25 C -0.041116110 0.663491550 0.771052940 C26 C -0.164086220 0.685899030 0.675106150 N1 N -0.154527510 0.739250260 0.641413430 N2 N 0.062930900 0.699623570 0.811065110 N3 N 0.037773850 1.067828230 0.931977750 N4 N 0.255245980 1.028208330 1.101626000 N5 N 0.341130990 0.952348870 0.388787010 N6 N 0.558585770 0.912724090 0.558440420 O1 O 0.017117670 1.135282770 1.054145810 O2 O 0.242531620 1.094202580 1.230017310 O3 O 0.457236250 0.967776790 0.266114350 O4 O 0.682651290 0.926679740 0.441970370 O5 O -0.036417110 0.617497510 0.808413720 O6 O -0.261833430 0.658571670 0.632521410 H1 H -0.007669660 0.934822530 0.589759060 H2 H -0.134470300 0.842795720 0.576945390 H3 H 0.263963580 0.770189990 0.887780270 H4 H 0.122210220 0.953138760 0.446094340 H5 H 0.374666860 0.865151670 0.888038630 H6 H -0.034884270 1.012939520 0.727396360 H7 H 0.520641320 0.880532980 0.756939870 H8 H 0.363561820 0.940345160 1.038229430 H9 H 0.260909790 0.967227220 0.324708800 H10 H 0.640487900 0.898051860 0.620845610 H11 H 0.336193750 1.013904800 1.165748980 H12 H -0.043405620 1.083068640 0.869610950 H13 H -0.236309860 0.753448640 0.578116670 H14 H 0.143271500 0.684279540 0.874265830 #END data_TH5_01586 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 20.9231 _cell_length_b 20.9231 _cell_length_c 20.9231 _cell_angle_alpha 116.3982 _cell_angle_beta 116.3982 _cell_angle_gamma 116.3982 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.072570620 0.251484970 0.791622470 C2 C -0.300031810 -0.028935540 0.546858760 C3 C 0.224547130 0.418445100 1.018114180 C4 C 0.269573400 0.448789990 1.113872710 C5 C -0.108424140 0.068099640 0.684672010 C6 C 0.221322840 0.360058410 1.095438770 C7 C -0.251783790 0.059792300 0.565288490 C8 C 0.127993430 0.240889090 0.981226740 C9 C 0.083939850 0.183865940 0.742575270 C10 C -0.130995710 0.153175270 0.644014480 C11 C -0.016729110 0.087266840 0.757505100 C12 C 0.084082640 0.211719640 0.887214820 C13 C 0.138282660 0.132592640 0.672110480 C14 C 0.132422070 0.300611960 0.905682550 C15 C 0.135011110 0.202819380 0.716862190 C16 C -0.060087950 0.156989600 0.703137470 C17 C -0.227545320 -0.024378870 0.607132700 C18 C 0.038449480 0.025256360 0.679962400 C19 C 0.035598200 0.094970620 0.724103540 C20 C 0.090025130 0.043855660 0.653668430 C21 C 0.143793560 -0.013138590 0.580186080 C22 C 0.196653760 0.084066120 0.600384530 C23 C -0.447038170 -0.036091950 0.424074910 C24 C -0.499890390 -0.133285300 0.403893840 C25 C 0.360413360 0.508640180 1.309167520 C26 C 0.413263510 0.605840960 1.329359240 N1 N 0.362316340 0.566164490 1.228956880 N2 N 0.268847620 0.394279800 1.193248250 N3 N 0.188700850 0.147999480 0.644734620 N4 N 0.095214510 -0.023900530 0.609005330 N5 N -0.327162410 0.051715030 0.503455960 N6 N -0.420627740 -0.120168250 0.467747000 O1 O 0.241821400 0.102767990 0.578814220 O2 O 0.144941920 -0.075404150 0.541808510 O3 O -0.506599070 -0.036953380 0.373798320 O4 O -0.603480080 -0.215112860 0.336815380 O5 O 0.396758210 0.531245240 1.389364850 O6 O 0.493631630 0.709426150 1.426376790 H1 H 0.110085990 0.320477930 0.805953070 H2 H 0.262532190 0.487815570 1.033343000 H3 H 0.091272950 0.172884330 0.967915880 H4 H -0.094528360 0.221415440 0.657649270 H5 H -0.054253250 0.018269030 0.743167630 H6 H 0.172618130 0.271275920 0.730814020 H7 H -0.265779350 -0.093514880 0.592226610 H8 H 0.001341450 -0.043672730 0.665360250 H9 H -0.293590070 0.115143110 0.515848630 H10 H -0.456735540 -0.184881810 0.453529930 H11 H 0.060731880 -0.088316050 0.595226130 H12 H 0.223901610 0.211734140 0.657576870 H13 H 0.398056750 0.631220750 1.243645340 H14 H 0.234911970 0.331187300 1.181317430 #END data_TH5_01587 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.2006 _cell_length_b 21.0345 _cell_length_c 22.7451 _cell_angle_alpha 90.0 _cell_angle_beta 61.5021 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.234485680 0.189129710 0.762576840 C2 C 0.507027560 0.369877610 0.767636110 C3 C 0.248736600 0.155448790 0.650385900 C4 C 0.373604090 0.141761750 0.582248760 C5 C 0.533776170 0.259248460 0.737871020 C6 C 0.594344050 0.145517170 0.552730470 C7 C 0.286289300 0.366122280 0.797156380 C8 C 0.690446710 0.162965390 0.591317880 C9 C 0.327020780 0.144049100 0.794597030 C10 C 0.189187090 0.308458400 0.796935790 C11 C 0.643012880 0.196080720 0.707947260 C12 C 0.566019940 0.176396850 0.658531010 C13 C 0.325233770 0.064326200 0.870686510 C14 C 0.344881130 0.172633390 0.688102940 C15 C 0.215752560 0.102646880 0.847078940 C16 C 0.312639160 0.255486570 0.767443170 C17 C 0.630904460 0.315972940 0.737864350 C18 C 0.657455670 0.110165850 0.788017860 C19 C 0.548159570 0.147812720 0.765027250 C20 C 0.545971380 0.068084430 0.841171840 C21 C 0.554462380 -0.013920330 0.918215440 C22 C 0.312653130 -0.018035630 0.950549080 C23 C 0.248383860 0.479977980 0.829232610 C24 C 0.490198300 0.484093370 0.796888430 C25 C 0.634279020 0.113889740 0.442232250 C26 C 0.392466000 0.109780800 0.474567330 N1 N 0.284754620 0.124223550 0.541972430 N2 N 0.712357410 0.131499290 0.484790920 N3 N 0.220786230 0.021804010 0.923431640 N4 N 0.648387830 0.029086130 0.866258820 N5 N 0.169285350 0.420926230 0.826192560 N6 N 0.596883380 0.428199490 0.769013180 O1 O 0.211082160 -0.053683600 0.996414400 O2 O 0.654347080 -0.046147760 0.937135410 O3 O 0.136350590 0.525348090 0.855376200 O4 O 0.579628500 0.532893810 0.796077820 O5 O 0.747147910 0.102485550 0.383713710 O6 O 0.303870490 0.094959620 0.442986840 H1 H 0.062844080 0.186210830 0.785530660 H2 H 0.077992170 0.152397600 0.672749550 H3 H 0.861453970 0.165731480 0.567979670 H4 H 0.018188740 0.306061640 0.819922790 H5 H 0.814653230 0.199004420 0.684995230 H6 H 0.044868090 0.099370570 0.870277000 H7 H 0.801658160 0.319389190 0.715152060 H8 H 0.828321570 0.112708930 0.765521230 H9 H 0.009706090 0.418945670 0.847709690 H10 H 0.756111320 0.431643230 0.747890240 H11 H 0.807777720 0.031269260 0.845447720 H12 H 0.061369680 0.018565170 0.945252970 H13 H 0.125539380 0.121316420 0.562584720 H14 H 0.871949510 0.134008520 0.462772040 #END data_TH5_01588 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 24.9584 _cell_length_b 12.3313 _cell_length_c 22.9587 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.361209230 0.977288330 0.037106640 C2 C 0.413276740 1.271615400 -0.046374410 C3 C 0.294047750 0.995194760 0.123296780 C4 C 0.243712880 1.030354580 0.142641010 C5 C 0.348479150 1.130990620 -0.028758120 C6 C 0.208209710 1.080379510 0.103698010 C7 C 0.448780660 1.221589660 -0.007433490 C8 C 0.223004900 1.095299900 0.045370690 C9 C 0.346043290 0.904444200 -0.014181160 C10 C 0.433894440 1.125620720 0.020959950 C11 C 0.295503450 1.069871250 -0.034966150 C12 C 0.272761380 1.060359480 0.026644460 C13 C 0.345856260 0.743780470 -0.073602100 C14 C 0.308328280 1.010242140 0.065657580 C15 C 0.363703300 0.799777580 -0.024165200 C16 C 0.384046640 1.080875670 0.010254290 C17 C 0.362848350 1.225725720 -0.056965440 C18 C 0.292665390 0.899881270 -0.102094890 C19 C 0.310477430 0.954560560 -0.053195980 C20 C 0.310356210 0.793807100 -0.112547340 C21 C 0.308497050 0.630537890 -0.175615250 C22 C 0.347387360 0.575737280 -0.132953500 C23 C 0.517239470 1.364189310 -0.023779440 C24 C 0.478343860 1.418996830 -0.066434230 C25 C 0.139950370 1.103481660 0.181232510 C26 C 0.178844530 1.048689010 0.223894100 N1 N 0.227331600 1.017184980 0.200266930 N2 N 0.158557360 1.114091810 0.124829660 N3 N 0.362411390 0.638174640 -0.085715040 N4 N 0.293644010 0.735085560 -0.161159020 N5 N 0.498529270 1.270070570 0.001788450 N6 N 0.429755420 1.366971940 -0.073649170 O1 O 0.363520950 0.484508130 -0.140458690 O2 O 0.292223490 0.584956890 -0.218656530 O3 O 0.561012260 1.401218300 -0.013533480 O4 O 0.489708910 1.501694330 -0.091719610 O5 O 0.096268760 1.134887640 0.196247390 O6 O 0.167569250 1.034455220 0.274453360 H1 H 0.388816640 0.938391380 0.067386730 H2 H 0.321233000 0.956559400 0.153796820 H3 H 0.195224550 1.134118950 0.015579870 H4 H 0.461676180 1.087545290 0.051024830 H5 H 0.267899110 1.108774040 -0.065247400 H6 H 0.391183560 0.760311590 0.005709330 H7 H 0.335663740 1.265097040 -0.087193510 H8 H 0.265184360 0.937868420 -0.132516600 H9 H 0.524597430 1.234873250 0.029790290 H10 H 0.404544230 1.404029160 -0.101885100 H11 H 0.268005120 0.770144150 -0.189674910 H12 H 0.388049310 0.600986610 -0.057987270 H13 H 0.252544660 0.981208400 0.228901450 H14 H 0.132491620 1.150353020 0.097219310 #END data_TH5_01589 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 24.9371 _cell_length_b 24.9371 _cell_length_c 24.9371 _cell_angle_alpha 118.6729 _cell_angle_beta 118.6729 _cell_angle_gamma 118.6729 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.478081530 0.164841340 0.473585860 C2 C 0.734101040 0.255157310 0.716608930 C3 C 0.257693690 0.015719530 0.351573720 C4 C 0.217618830 0.012600090 0.376578220 C5 C 0.677985740 0.309825000 0.700955850 C6 C 0.334722990 0.136660510 0.529525490 C7 C 0.617002280 0.131101440 0.563665490 C8 C 0.492023040 0.263967280 0.657627000 C9 C 0.609460750 0.325142320 0.589112100 C10 C 0.530037350 0.096511690 0.479146120 C11 C 0.694809110 0.394442180 0.756648450 C12 C 0.530544140 0.266099630 0.631893430 C13 C 0.749111110 0.509150340 0.675711830 C14 C 0.413228830 0.141816480 0.478670150 C15 C 0.620133050 0.354328010 0.555561420 C16 C 0.560672560 0.185542490 0.547734400 C17 C 0.764365250 0.344761090 0.785201440 C18 C 0.854471200 0.602579890 0.861617050 C19 C 0.726780370 0.449428860 0.742337910 C20 C 0.866221100 0.633212760 0.828661450 C21 C 1.015638660 0.828684590 0.925078910 C22 C 0.887352610 0.692780330 0.757530510 C23 C 0.669388870 0.068967260 0.572655970 C24 C 0.797657800 0.204858110 0.740196250 C25 C 0.138564480 0.009249470 0.431442090 C26 C 0.010279320 -0.126660150 0.263892370 N1 N 0.062681790 -0.111660450 0.252642730 N2 N 0.289526980 0.128659340 0.548921240 N3 N 0.765580240 0.545037040 0.648248110 N4 N 0.992443020 0.785365490 0.944536100 N5 N 0.590877490 0.045079690 0.500074810 N6 N 0.817722830 0.285401110 0.796351740 O1 O 0.893308410 0.714440120 0.724538320 O2 O 1.128455280 0.963562020 1.031665050 O3 O 0.639909300 -0.010838120 0.509599150 O4 O 0.875028950 0.238254660 0.816714190 O5 O 0.108692020 0.010788470 0.457717340 O6 O -0.126475120 -0.238360510 0.150573270 H1 H 0.387026980 0.068376230 0.354659500 H2 H 0.166142800 -0.080909070 0.232706640 H3 H 0.581771600 0.359405610 0.775552750 H4 H 0.439644920 0.000223540 0.360821220 H5 H 0.785867020 0.490905660 0.875575990 H6 H 0.530119420 0.259136570 0.437559550 H7 H 0.855277070 0.440547590 0.903672630 H8 H 0.945770760 0.699464640 0.980415460 H9 H 0.506693150 -0.044861910 0.389736050 H10 H 0.902652310 0.374622460 0.906900220 H11 H 1.077933290 0.876173200 1.055557600 H12 H 0.681942190 0.456667970 0.538373970 H13 H -0.023184120 -0.202117350 0.141513700 H14 H 0.372791750 0.217386190 0.658689930 #END data_TH5_01590 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.4515 _cell_length_b 34.4801 _cell_length_c 11.9761 _cell_angle_alpha 90.0 _cell_angle_beta 46.1237 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.512286520 0.093464210 0.628564350 C2 C -0.038108680 0.087126320 1.056427300 C3 C 0.671064670 0.160088280 0.554011680 C4 C 0.723987880 0.190185880 0.593220930 C5 C 0.273601900 0.089484940 0.910838350 C6 C 0.684582730 0.188358490 0.731330650 C7 C 0.001294590 0.088952270 0.918319480 C8 C 0.592208660 0.156432250 0.830377470 C9 C 0.593667420 0.058064730 0.636641860 C10 C 0.178210350 0.091057510 0.775716780 C11 C 0.439356350 0.090082050 0.884167570 C12 C 0.540464010 0.126854910 0.790793420 C13 C 0.761199300 -0.001091180 0.550433610 C14 C 0.579943580 0.128685240 0.652432510 C15 C 0.696430830 0.029651910 0.524839130 C16 C 0.313076700 0.091315170 0.772480850 C17 C 0.099360520 0.087402730 1.052083280 C18 C 0.617565540 0.025992400 0.801205990 C19 C 0.554186040 0.056233040 0.775003670 C20 C 0.721784800 -0.002920310 0.688546860 C21 C 0.892642850 -0.063979130 0.606142870 C22 C 0.935814380 -0.061976130 0.454848100 C23 C -0.318166470 0.086597760 1.061924780 C24 C -0.361332730 0.084601080 1.213219530 C25 C 0.831169450 0.251672100 0.676782720 C26 C 0.874323730 0.253675350 0.525494790 N1 N 0.816097840 0.222488200 0.498178790 N2 N 0.739762500 0.218948840 0.765716920 N3 N 0.865339270 -0.030477470 0.441578250 N4 N 0.788981470 -0.034021480 0.709127310 N5 N -0.139629930 0.088601390 0.928106610 N6 N -0.215958870 0.085060790 1.195638920 O1 O 1.025119160 -0.086319240 0.355080480 O2 O 0.946007010 -0.089987080 0.632408070 O3 O -0.432870000 0.086416440 1.060918230 O4 O -0.511999370 0.082761110 1.338261450 O5 O 0.874452760 0.277021910 0.714580530 O6 O 0.953544530 0.280696030 0.437256630 H1 H 0.542922880 0.094884530 0.521175940 H2 H 0.702236580 0.161785360 0.446824680 H3 H 0.562365620 0.155301430 0.937017070 H4 H 0.207276350 0.092461490 0.669477370 H5 H 0.408706120 0.088661310 0.991562410 H6 H 0.727713390 0.030795530 0.417526760 H7 H 0.067421360 0.085976570 1.159665670 H8 H 0.587823220 0.024303900 0.907724650 H9 H -0.113237740 0.089902570 0.829337650 H10 H -0.246474570 0.083727850 1.296335200 H11 H 0.761637070 -0.035733520 0.808288000 H12 H 0.894901160 -0.029550200 0.341274900 H13 H 0.845484810 0.224218300 0.398063730 H14 H 0.712257390 0.218038020 0.865059120 #END data_TH5_01591 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 10.8853 _cell_length_b 21.8433 _cell_length_c 70.5347 _cell_angle_alpha 90.0 _cell_angle_beta 39.5013 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.081122820 0.220947090 0.859940680 C2 C -0.158136190 0.238530380 0.944504620 C3 C 0.240903220 0.317530800 0.826048740 C4 C 0.384373430 0.362583250 0.810246160 C5 C 0.108680400 0.227448060 0.891164120 C6 C 0.513150910 0.362583470 0.810246910 C7 C -0.286914450 0.238528030 0.944504260 C8 C 0.498589060 0.317532500 0.826050950 C9 C 0.200134130 0.162155570 0.847070740 C10 C -0.216894150 0.232940550 0.917607930 C11 C 0.319451550 0.220947340 0.859942480 C12 C 0.356557740 0.273238640 0.841589010 C13 C 0.310152320 0.061713210 0.825090030 C14 C 0.227549960 0.273237710 0.841587760 C15 C 0.190283400 0.112360840 0.836172640 C16 C -0.020329850 0.227447190 0.891163610 C17 C 0.040802310 0.232943910 0.917608780 C18 C 0.447955590 0.112357480 0.836176990 C19 C 0.329139960 0.162154470 0.847072440 C20 C 0.438920070 0.061711140 0.825092620 C21 C 0.558365210 -0.041818080 0.802432660 C22 C 0.417300650 -0.041816720 0.802430830 C23 C -0.567975850 0.249937690 0.999487580 C24 C -0.426901090 0.249945950 0.999487710 C25 C 0.680790940 0.454689930 0.777948060 C26 C 0.539710070 0.454692500 0.777949230 N1 N 0.404137920 0.408266490 0.794224600 N2 N 0.653595500 0.408267870 0.794226400 N3 N 0.306004050 0.010361740 0.813850850 N4 N 0.555441340 0.010356880 0.813856930 N5 N -0.483611960 0.244193470 0.971775650 N6 N -0.234153210 0.244192580 0.971776650 O1 O 0.405317940 -0.084566850 0.793074390 O2 O 0.663928160 -0.084564540 0.793072920 O3 O -0.740259840 0.254637810 1.022191180 O4 O -0.481649280 0.254660550 1.022190910 O5 O 0.806208990 0.492731140 0.764617880 O6 O 0.547575790 0.492739560 0.764622520 H1 H -0.019014620 0.220946180 0.859940830 H2 H 0.141941080 0.317940710 0.825903110 H3 H 0.598995980 0.317945090 0.825907630 H4 H -0.317811350 0.232991930 0.917853320 H5 H 0.419576950 0.220948250 0.859944740 H6 H 0.091108820 0.111900030 0.836069470 H7 H 0.139261380 0.232994020 0.917855030 H8 H 0.548139730 0.111893230 0.836078260 H9 H -0.578372760 0.244262290 0.972128470 H10 H -0.142920390 0.244269510 0.972129420 H11 H 0.649164280 0.009690740 0.813711730 H12 H 0.213734520 0.009695630 0.813705400 H13 H 0.312163810 0.408864080 0.794020040 H14 H 0.747625210 0.408862210 0.794019830 #END data_TH5_01592 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 38.2199 _cell_length_b 12.0649 _cell_length_c 17.7336 _cell_angle_alpha 90.0 _cell_angle_beta 130.0317 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.142831570 0.167262730 0.761152560 C2 C 0.049226250 0.012469680 0.476515950 C3 C 0.229794790 0.145869720 0.854608310 C4 C 0.266228650 0.164152590 0.855377670 C5 C 0.101344760 0.157617780 0.584121030 C6 C 0.258528210 0.216950530 0.775443080 C7 C 0.056925090 -0.040326480 0.556448510 C8 C 0.214385730 0.251517600 0.694654500 C9 C 0.123294980 0.284047880 0.742898000 C10 C 0.087063110 0.006409450 0.650753360 C11 C 0.128579670 0.264975930 0.613215290 C12 C 0.178621590 0.233141350 0.694496330 C13 C 0.095486860 0.445310770 0.769589610 C14 C 0.186336150 0.180249980 0.774576310 C15 C 0.113360460 0.337594250 0.796103800 C16 C 0.109058440 0.104725000 0.664198660 C17 C 0.071656200 0.112060540 0.490800430 C18 C 0.097946680 0.443240900 0.636146560 C19 C 0.115578890 0.336940400 0.662816570 C20 C 0.087783300 0.498106310 0.689651260 C21 C 0.058764250 0.666805680 0.713429870 C22 C 0.067201630 0.608968870 0.800996700 C23 C 0.003554590 -0.192401300 0.449267830 C24 C -0.004876100 -0.134569750 0.361705170 C25 C 0.340516980 0.202798520 0.854977400 C26 C 0.348951810 0.144952410 0.942539170 N1 N 0.310685860 0.131147750 0.934175540 N2 N 0.295769170 0.233422570 0.779331060 N3 N 0.084882920 0.502995600 0.820730150 N4 N 0.069958340 0.605266750 0.665875030 N5 N 0.033882390 -0.139251250 0.538849690 N6 N 0.018965600 -0.036973200 0.384008220 O1 O 0.058883540 0.653494460 0.848864290 O2 O 0.043424640 0.759522340 0.688355900 O3 O -0.015126910 -0.278237600 0.439909420 O4 O -0.030576990 -0.172231730 0.279398380 O5 O 0.371007050 0.219983060 0.852905630 O6 O 0.386468480 0.113932990 1.013413930 H1 H 0.148818040 0.126207490 0.823305760 H2 H 0.236123780 0.104927450 0.916859750 H3 H 0.208792780 0.292312330 0.633148470 H4 H 0.092783930 -0.035131280 0.712134690 H5 H 0.122590600 0.306025150 0.551057160 H6 H 0.119195870 0.297466830 0.858108110 H7 H 0.065454580 0.152264600 0.428426440 H8 H 0.091854660 0.484851780 0.574387660 H9 H 0.039095510 -0.178334740 0.595858640 H10 H 0.013062520 0.000191750 0.325574730 H11 H 0.064213120 0.644463070 0.608329240 H12 H 0.090258430 0.465935440 0.878629040 H13 H 0.316774990 0.092898550 0.992428160 H14 H 0.290738380 0.271438890 0.722142960 #END data_TH5_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 27.8244 _cell_length_b 14.7408 _cell_length_c 13.7567 _cell_angle_alpha 90.0 _cell_angle_beta 90.9223 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.081721690 0.754301210 0.666109710 C2 C -0.003209520 0.621622830 0.443740110 C3 C 0.150500260 0.660993810 0.748675930 C4 C 0.193381150 0.612460530 0.737814370 C5 C 0.068525670 0.696896060 0.501051830 C6 C 0.213559710 0.603120670 0.645636960 C7 C -0.023388960 0.630965070 0.535915330 C8 C 0.190877760 0.642301810 0.564224540 C9 C 0.094200130 0.845314930 0.619619980 C10 C 0.002672940 0.673598480 0.610994450 C11 C 0.119065900 0.737015470 0.495514760 C12 C 0.148564860 0.690086390 0.575594980 C13 C 0.100893890 1.007563250 0.606947130 C14 C 0.128350350 0.699444700 0.667939340 C15 C 0.087429140 0.930421330 0.659432210 C16 C 0.048310310 0.706253340 0.593394410 C17 C 0.043053360 0.654905480 0.426542670 C18 C 0.127801980 0.911734050 0.474978630 C19 C 0.114413590 0.835958900 0.527274160 C20 C 0.121069280 0.998224500 0.514767210 C21 C 0.128918370 1.165026260 0.497395170 C22 C 0.106815500 1.175256570 0.598372850 C23 C -0.098281280 0.553829730 0.481147290 C24 C -0.076173480 0.543588020 0.380173950 C25 C 0.281528740 0.512998830 0.713344510 C26 C 0.259421770 0.523224240 0.814320180 N1 N 0.217162020 0.572360680 0.816771480 N2 N 0.256250370 0.554266410 0.638211470 N3 N 0.094853250 1.094895030 0.643703750 N4 N 0.133934310 1.076804390 0.465135660 N5 N -0.069511150 0.596852410 0.549761060 N6 N -0.030422680 0.578762360 0.371203160 O1 O 0.100450040 1.248578560 0.635076820 O2 O 0.140974780 1.229824200 0.449981520 O3 O -0.138019160 0.526071880 0.498774640 O4 O -0.097490220 0.507287720 0.313681140 O5 O 0.318398220 0.471688910 0.701051040 O6 O 0.277870510 0.490425570 0.886151860 H1 H 0.066030200 0.761563790 0.737783110 H2 H 0.135179980 0.667826020 0.820353420 H3 H 0.206797130 0.634669420 0.493191560 H4 H -0.013277990 0.680480770 0.682084970 H5 H 0.134754040 0.729750160 0.423838570 H6 H 0.071841880 0.938397530 0.730731690 H7 H 0.058343120 0.647330210 0.354922810 H8 H 0.143450000 0.905251610 0.403562600 H9 H -0.084558860 0.603104370 0.615943150 H10 H -0.016323890 0.571515740 0.304261500 H11 H 0.148550080 1.071136070 0.398487950 H12 H 0.080324810 1.102714480 0.710183410 H13 H 0.203017520 0.578516990 0.883797100 H14 H 0.271252440 0.546941880 0.572111050 #END data_TH5_01594 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.8229 _cell_length_b 7.2221 _cell_length_c 53.7411 _cell_angle_alpha 90.0 _cell_angle_beta 42.3123 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.232613080 0.890632800 0.128739060 C2 C 0.531810740 0.844809050 0.025997770 C3 C 0.111979960 0.786998250 0.129221970 C4 C 0.077941140 0.644199060 0.123718880 C5 C 0.380408890 0.714958590 0.081186050 C6 C 0.119417260 0.467803440 0.113034350 C7 C 0.490336640 1.021204640 0.036682520 C8 C 0.194977290 0.434024250 0.107840690 C9 C 0.225209350 0.803143810 0.156688710 C10 C 0.393215590 1.044103220 0.069862840 C11 C 0.309374940 0.564175340 0.108964680 C12 C 0.228135420 0.575750240 0.113330010 C13 C 0.182542160 0.781449390 0.212170470 C14 C 0.186583010 0.752463700 0.124034570 C15 C 0.183314440 0.880594900 0.189537530 C16 C 0.338859070 0.891672170 0.091889770 C17 C 0.476209760 0.691120150 0.048482000 C18 C 0.266317970 0.527632060 0.168156160 C19 C 0.266763520 0.626431730 0.145984400 C20 C 0.224023800 0.605059950 0.201485040 C21 C 0.181975620 0.574433820 0.258175480 C22 C 0.136537330 0.767663700 0.269880270 C23 C 0.644463240 1.163314760 -0.019700680 C24 C 0.689895240 0.970075050 -0.031407280 C25 C 0.009391570 0.347966250 0.112198070 C26 C -0.036038830 0.541205070 0.123899680 N1 N 0.002949650 0.671587280 0.128564860 N2 N 0.083295220 0.329885870 0.107866880 N3 N 0.141271450 0.853090730 0.245548150 N4 N 0.221630990 0.511400590 0.224848070 N5 N 0.548330040 1.170164750 0.013467660 N6 N 0.628672850 0.828465990 -0.007228550 O1 O 0.099433420 0.838987300 0.298374530 O2 O 0.182711720 0.484763010 0.276921430 O3 O 0.689998750 1.299017170 -0.038313790 O4 O 0.773278370 0.944780400 -0.059775550 O5 O -0.017914140 0.221476890 0.107178580 O6 O -0.101187850 0.575715340 0.128625570 H1 H 0.200364710 1.027795120 0.137046570 H2 H 0.079370820 0.923047880 0.137492670 H3 H 0.226584700 0.296978330 0.099567600 H4 H 0.361806950 1.181249910 0.077879100 H5 H 0.341630250 0.427019040 0.100654840 H6 H 0.151006510 1.017040720 0.198064700 H7 H 0.509014400 0.555168940 0.039957210 H8 H 0.298234120 0.390989210 0.160139560 H9 H 0.519383070 1.298405850 0.020819100 H10 H 0.659623270 0.701940790 -0.015309870 H11 H 0.251299050 0.383877180 0.217500510 H12 H 0.111039540 0.980330580 0.253630880 H13 H -0.027712290 0.798258870 0.136272970 H14 H 0.112527450 0.201789540 0.100147940 #END data_TH5_01595 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 10.6625 _cell_length_b 18.7738 _cell_length_c 31.3317 _cell_angle_alpha 90.0 _cell_angle_beta 78.2357 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.314822220 0.832892890 0.392821880 C2 C 0.196157870 0.976476780 0.500634010 C3 C 0.243332040 0.862367000 0.320183390 C4 C 0.245462490 0.910719570 0.285973970 C5 C 0.330635650 0.944054810 0.432063150 C6 C 0.311730150 0.975324650 0.285348650 C7 C 0.129893100 0.911871400 0.501260460 C8 C 0.375933100 0.991645620 0.318932710 C9 C 0.457653040 0.822711100 0.391779500 C10 C 0.164500170 0.863156730 0.466997990 C11 C 0.437464240 0.952458810 0.391665210 C12 C 0.373336380 0.943621870 0.352572940 C13 C 0.653660070 0.758528540 0.390461530 C14 C 0.306951100 0.878899360 0.353198910 C15 C 0.521688090 0.758585780 0.391437850 C16 C 0.264249270 0.879333360 0.432690110 C17 C 0.297103760 0.992437390 0.465744950 C18 C 0.654290280 0.887861260 0.390191460 C19 C 0.524040460 0.887432890 0.391154690 C20 C 0.719926710 0.823132990 0.389839300 C21 C 0.925067340 0.759999650 0.388446520 C22 C 0.852474190 0.689228240 0.389129730 C23 C -0.011807470 0.942260870 0.571976460 C24 C 0.060776220 1.013037420 0.571288260 C25 C 0.251417820 1.011157170 0.216032190 C26 C 0.178815570 0.940387200 0.216719080 N1 N 0.182932110 0.896689900 0.251899940 N2 N 0.311299270 1.021839260 0.250688800 N3 N 0.722789840 0.695412510 0.390079480 N4 N 0.851157220 0.820561260 0.388875840 N5 N 0.030118900 0.898206170 0.536612000 N6 N 0.158489700 1.023352500 0.535400430 O1 O 0.905635720 0.632405870 0.388853400 O2 O 1.038710230 0.762137420 0.387593180 O3 O -0.099236610 0.926595590 0.601452930 O4 O 0.033808550 1.056341770 0.600188550 O5 O 0.255421420 1.054169160 0.187143120 O6 O 0.122320510 0.924441270 0.188404610 H1 H 0.263293810 0.782657790 0.393309320 H2 H 0.191754060 0.812501040 0.320357310 H3 H 0.426945450 1.041803760 0.318139350 H4 H 0.112581540 0.813295600 0.467798120 H5 H 0.488987300 1.002695120 0.391181010 H6 H 0.471292450 0.708279040 0.391913460 H7 H 0.347784460 1.042597580 0.465577030 H8 H 0.706489390 0.937576610 0.389704410 H9 H -0.018618880 0.851765770 0.537519070 H10 H 0.205450620 1.070222110 0.535400670 H11 H 0.900310840 0.866788450 0.388415610 H12 H 0.676233310 0.648333730 0.390523410 H13 H 0.134653870 0.850251920 0.251909360 H14 H 0.358740900 1.068704480 0.249791950 #END data_TH5_01596 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.3253 _cell_length_b 24.2872 _cell_length_c 12.4345 _cell_angle_alpha 90.0 _cell_angle_beta 118.8782 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.795978350 0.430378230 0.203734550 C2 C 0.457042980 0.344308590 0.112696980 C3 C 0.976838060 0.421345780 0.427644880 C4 C 1.059640850 0.386641610 0.521495280 C5 C 0.668259770 0.347361920 0.152346930 C6 C 1.056773530 0.329710970 0.501726860 C7 C 0.459907640 0.401238950 0.132460660 C8 C 0.971098140 0.307424900 0.388089020 C9 C 0.820577060 0.415239380 0.098111540 C10 C 0.567846570 0.431300440 0.162358610 C11 C 0.790670010 0.325015700 0.167148050 C12 C 0.889704790 0.341973070 0.295965840 C13 C 0.864649170 0.430608190 -0.068030690 C14 C 0.892579000 0.399006730 0.315769200 C15 C 0.843862660 0.451327130 0.025632160 C16 C 0.671130910 0.404394980 0.172149340 C17 C 0.562112950 0.317377720 0.122806940 C18 C 0.838111930 0.337408280 -0.013935270 C19 C 0.817700150 0.358205900 0.078303780 C20 C 0.861773490 0.373678130 -0.087805410 C21 C 0.907081120 0.386854920 -0.259974560 C22 C 0.910226870 0.449219470 -0.238315030 C23 C 0.242313490 0.400758120 0.092488140 C24 C 0.239178860 0.338391420 0.070848590 C25 C 1.228818130 0.314299170 0.712872220 C26 C 1.231952380 0.376664070 0.734530850 N1 N 1.146389590 0.407021240 0.635952500 N2 N 1.140834300 0.296738850 0.597659910 N3 N 0.888530650 0.465167950 -0.143697890 N4 N 0.882955220 0.354885860 -0.182007380 N5 N 0.353259440 0.426327060 0.121441020 N6 N 0.347706450 0.316046280 0.083145450 O1 O 0.930297160 0.481760630 -0.299999120 O2 O 0.924552330 0.367439300 -0.339688650 O3 O 0.153710570 0.425418320 0.084592660 O4 O 0.147969890 0.311091120 0.044939680 O5 O 1.298585030 0.283076420 0.791435940 O6 O 1.304322010 0.397399260 0.831143380 H1 H 0.798204560 0.474645950 0.219103650 H2 H 0.979829280 0.465359600 0.443893370 H3 H 0.969646650 0.263297740 0.373735060 H4 H 0.569092360 0.475356370 0.177479350 H5 H 0.788434060 0.280747900 0.151776220 H6 H 0.846291640 0.495468290 0.040175170 H7 H 0.558920010 0.273293240 0.107319290 H8 H 0.836086760 0.293409130 -0.030008870 H9 H 0.353928740 0.467418420 0.135445110 H10 H 0.344242700 0.274913970 0.068614990 H11 H 0.881176790 0.313876810 -0.197384830 H12 H 0.890890100 0.506381470 -0.130524890 H13 H 1.149554890 0.448050050 0.651597920 H14 H 1.139869410 0.255545570 0.584751310 #END data_TH5_01597 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.0656 _cell_length_b 17.629 _cell_length_c 23.5812 _cell_angle_alpha 90.0 _cell_angle_beta 103.3359 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.400813860 0.517748300 0.338642350 C2 C 0.188911870 0.513691180 0.444384010 C3 C 0.515919260 0.400983820 0.344508210 C4 C 0.524724140 0.322671670 0.336928500 C5 C 0.247166380 0.476161810 0.360339240 C6 C 0.440927820 0.278136760 0.317650320 C7 C 0.272705360 0.558228000 0.463661400 C8 C 0.348239170 0.311866980 0.305933460 C9 C 0.340466540 0.541945410 0.278880030 C10 C 0.344061180 0.561615690 0.430942070 C11 C 0.245729900 0.435327250 0.302964400 C12 C 0.340211160 0.389197020 0.313532900 C13 C 0.298047950 0.615546680 0.190752670 C14 C 0.424159070 0.433812650 0.332844790 C15 C 0.361341250 0.600702840 0.244829770 C16 C 0.331112570 0.520777630 0.379652090 C17 C 0.176381580 0.472494780 0.392365680 C18 C 0.193657000 0.511593650 0.206255770 C19 C 0.256516510 0.497331960 0.259567600 C20 C 0.214248230 0.571015730 0.171475960 C21 C 0.166608850 0.644791290 0.079732460 C22 C 0.258406010 0.693574770 0.100850210 C23 C 0.216568840 0.599010560 0.551189150 C24 C 0.124779310 0.550216010 0.530074030 C25 C 0.540665030 0.161487240 0.320974410 C26 C 0.632460250 0.210272760 0.342097400 N1 N 0.615442030 0.286735980 0.348064570 N2 N 0.453117620 0.200465310 0.310721190 N3 N 0.315666080 0.674062840 0.154737810 N4 N 0.153331350 0.587801390 0.117397020 N5 N 0.282145700 0.598263120 0.515655240 N6 N 0.119822570 0.511994820 0.478309840 O1 O 0.278622130 0.745238950 0.072144840 O2 O 0.110357590 0.655804950 0.033429430 O3 O 0.229968250 0.635305850 0.595742510 O4 O 0.061712250 0.545851740 0.557039300 O5 O 0.545258840 0.093872930 0.313943600 O6 O 0.713531560 0.183302270 0.352670670 H1 H 0.465970060 0.552378720 0.353633180 H2 H 0.581249830 0.434947540 0.359448620 H3 H 0.283835640 0.276880090 0.291030170 H4 H 0.408659680 0.596262860 0.446253140 H5 H 0.180570720 0.400698960 0.287977090 H6 H 0.426016550 0.635513760 0.259346450 H7 H 0.111244930 0.438193720 0.377828740 H8 H 0.128591080 0.477461440 0.190928380 H9 H 0.342267960 0.630675570 0.530130760 H10 H 0.058928090 0.480079090 0.464945390 H11 H 0.092538500 0.556129920 0.102891250 H12 H 0.375896150 0.706711800 0.168076180 H13 H 0.676620220 0.318157780 0.362021650 H14 H 0.393273390 0.167567600 0.296829030 #END data_TH5_01598 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 17.6378 _cell_length_b 17.0748 _cell_length_c 22.6376 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.433760270 0.304871900 0.546884040 C2 C 0.592554400 0.307983690 0.402469800 C3 C 0.328909790 0.197627980 0.545433940 C4 C 0.311155900 0.117641940 0.544901300 C5 C 0.544725440 0.255655990 0.493816550 C6 C 0.369313880 0.061686940 0.545188220 C7 C 0.534398860 0.363940230 0.402183470 C8 C 0.445286360 0.085659420 0.546006210 C9 C 0.484831510 0.310874090 0.601251360 C10 C 0.481144630 0.365587660 0.448099220 C11 C 0.541394850 0.201315540 0.547414440 C12 C 0.462305340 0.164721490 0.546525220 C13 C 0.529969920 0.361663280 0.693915380 C14 C 0.404042170 0.220777610 0.546239000 C15 C 0.478125940 0.364032910 0.647047510 C16 C 0.486463610 0.311712390 0.493529110 C17 C 0.597520280 0.253614670 0.448672750 C18 C 0.594506750 0.252071890 0.647619280 C19 C 0.543096630 0.254819880 0.601538030 C20 C 0.588131050 0.305712340 0.694200690 C21 C 0.637374650 0.355439360 0.789731970 C22 C 0.573663250 0.416733030 0.789418340 C23 C 0.580988440 0.420508940 0.308017920 C24 C 0.644692370 0.359205300 0.308328720 C25 C 0.276290650 -0.047241630 0.543804720 C26 C 0.212580920 0.014055140 0.543485650 N1 N 0.236388560 0.091156820 0.544076220 N2 N 0.349048060 -0.017235870 0.544630920 N3 N 0.525767760 0.413872850 0.741157300 N4 N 0.638436410 0.305489250 0.741708770 N5 N 0.531629430 0.416887000 0.355346080 N6 N 0.644288350 0.308496350 0.355903360 O1 O 0.566313760 0.463903330 0.828727900 O2 O 0.683095180 0.351536490 0.829307740 O3 O 0.574840920 0.468307040 0.269015790 O4 O 0.691612630 0.355923380 0.269581990 O5 O 0.263273690 -0.116651130 0.543343760 O6 O 0.146485060 -0.004285670 0.542752720 H1 H 0.388539530 0.348382320 0.546660170 H2 H 0.283461580 0.240468560 0.545207600 H3 H 0.489878540 0.041869370 0.546220920 H4 H 0.436344720 0.409143470 0.447455650 H5 H 0.586618070 0.157807850 0.547634450 H6 H 0.433310370 0.407579180 0.647253210 H7 H 0.642762010 0.210541170 0.448474760 H8 H 0.639738110 0.208994430 0.648266140 H9 H 0.489952050 0.457643430 0.354536290 H10 H 0.686599690 0.268432120 0.355505280 H11 H 0.680733220 0.265419730 0.742530580 H12 H 0.484069910 0.454617650 0.741563180 H13 H 0.193774990 0.130880410 0.543851040 H14 H 0.390429010 -0.058326750 0.544827110 #END data_TH5_01599 loop_ _symmetry_equiv_pos_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 11.9661 _cell_length_b 15.1038 _cell_length_c 15.9343 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.620641260 0.545735130 0.199533180 C2 C 0.731815980 0.650817480 0.436405510 C3 C 0.513396590 0.395831990 0.201713650 C4 C 0.420643620 0.347866440 0.230248860 C5 C 0.589859820 0.621412720 0.333219780 C6 C 0.340833350 0.388856000 0.281608360 C7 C 0.811627050 0.609831310 0.385045780 C8 C 0.353694400 0.477852910 0.304488390 C9 C 0.565035520 0.625409910 0.157632640 C10 C 0.780032770 0.574468070 0.307285890 C11 C 0.472936120 0.621595760 0.294585790 C12 C 0.445490400 0.524703660 0.276050020 C13 C 0.527860030 0.731848760 0.048863190 C14 C 0.525443730 0.483640480 0.224596290 C15 C 0.586513450 0.657679600 0.078025860 C16 C 0.669814390 0.580350490 0.281767940 C17 C 0.620324160 0.656486950 0.410060770 C18 C 0.426820010 0.739707500 0.180799710 C19 C 0.485083650 0.666476050 0.209085880 C20 C 0.448055590 0.772842410 0.100224120 C21 C 0.405992180 0.884467730 -0.009491150 C22 C 0.493417440 0.839562860 -0.065753700 C23 C 0.961693760 0.638240580 0.488996150 C24 C 0.874260700 0.683132740 0.545263020 C25 C 0.229090120 0.250813670 0.289859260 C26 C 0.316524050 0.205909290 0.233602340 N1 N 0.404502710 0.259221710 0.209057270 N2 N 0.249900210 0.338623040 0.308548750 N3 N 0.546284600 0.767039420 -0.030836820 N4 N 0.391694410 0.846452260 0.068658480 N5 N 0.921565030 0.605678860 0.413760510 N6 N 0.766962650 0.685081440 0.513247870 O1 O 0.514041860 0.866144810 -0.135504780 O2 O 0.353768090 0.948450310 -0.032374950 O3 O 1.058509230 0.632088300 0.509487450 O4 O 0.898230230 0.714371520 0.612636090 O5 O 0.148116990 0.211704990 0.315708420 O6 O 0.308401360 0.129386500 0.212588800 H1 H 0.682701630 0.513864330 0.159598300 H2 H 0.574694240 0.363477460 0.161979570 H3 H 0.291431460 0.508956830 0.344273310 H4 H 0.842468490 0.542873050 0.268004550 H5 H 0.410882270 0.653468490 0.334524970 H6 H 0.648120130 0.626435830 0.037765870 H7 H 0.559196280 0.688354180 0.450293170 H8 H 0.364873030 0.771931630 0.220058460 H9 H 0.980139300 0.576279640 0.377353130 H10 H 0.710265460 0.714871180 0.551020240 H11 H 0.333814990 0.876757950 0.105024990 H12 H 0.603674230 0.738145760 -0.068645040 H13 H 0.461450830 0.228717860 0.172016660 H14 H 0.191573880 0.367320720 0.345676690 #END data_TH5_01600 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 11.9984 _cell_length_b 32.6099 _cell_length_c 7.5356 _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 0.707592110 0.619962030 0.974428660 C2 C 0.668113760 0.513719610 1.307701190 C3 C 0.533269100 0.645414750 0.800870290 C4 C 0.423667510 0.660162950 0.807905350 C5 C 0.645461050 0.585579180 1.245317240 C6 C 0.370842760 0.665547180 0.972184410 C7 C 0.720941680 0.508335310 1.143426860 C8 C 0.427562980 0.656187680 1.129599390 C9 C 0.768491140 0.650306470 1.094857080 C10 C 0.735983370 0.541871530 1.029667000 C11 C 0.609828900 0.629926210 1.278463640 C12 C 0.535717770 0.641645240 1.121448880 C13 C 0.910798660 0.698238960 1.181631520 C14 C 0.588638770 0.636252060 0.956872980 C15 C 0.865455430 0.671377660 1.055725790 C16 C 0.698382000 0.580185060 1.080743990 C17 C 0.630272050 0.552646100 1.358396860 C18 C 0.759760140 0.682148630 1.384459960 C19 C 0.715573550 0.655699460 1.259436340 C20 C 0.857979140 0.703621220 1.345915010 C21 C 1.002185080 0.753283730 1.443039440 C22 C 1.060048780 0.747386560 1.263076350 C23 C 0.746786520 0.434013200 1.200059960 C24 C 0.688905600 0.439910830 1.380011590 C25 C 0.198309990 0.690434260 0.826317390 C26 C 0.256174600 0.684532890 0.646355370 N1 N 0.364095450 0.669858110 0.654690600 N2 N 0.261765540 0.680287480 0.972920450 N3 N 1.008329440 0.720220660 1.148941050 N4 N 0.906012150 0.730645660 1.467185670 N5 N 0.757251580 0.469074980 1.098424280 N6 N 0.654925830 0.479505700 1.416652040 O1 O 1.144741600 0.765329460 1.224982690 O2 O 1.038660150 0.776144980 1.554861440 O3 O 0.780540460 0.400975080 1.151730480 O4 O 0.674424970 0.411785390 1.481595060 O5 O 0.103994320 0.703051640 0.837813690 O6 O 0.210064130 0.692229640 0.507917700 H1 H 0.748668860 0.615774580 0.846691850 H2 H 0.573403180 0.641358070 0.673014910 H3 H 0.385910310 0.660465000 1.256081420 H4 H 0.776978840 0.537372140 0.902785560 H5 H 0.568753950 0.634110520 1.406203840 H6 H 0.906998960 0.667431820 0.928951030 H7 H 0.589485950 0.556483340 1.485855570 H8 H 0.719528080 0.686535190 1.512033280 H9 H 0.795554680 0.464711700 0.980213050 H10 H 0.616923130 0.482918640 1.535691460 H11 H 0.868810160 0.734851650 1.586391340 H12 H 1.047420230 0.716649230 1.030885740 H13 H 0.401142700 0.666122520 0.535070060 H14 H 0.222523350 0.684332860 1.090561580 #END data_TH5_01601 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 21.7776 _cell_length_b 21.7776 _cell_length_c 26.1591 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.304953340 0.367717150 0.516713290 C2 C -0.502335940 0.362800820 0.524931240 C3 C -0.252678590 0.475052220 0.512126100 C4 C -0.242991270 0.532273320 0.535256050 C5 C -0.402509140 0.377936200 0.562215150 C6 C -0.270410770 0.545635860 0.582445720 C7 C -0.474917210 0.349436170 0.477742280 C8 C -0.307547650 0.501792130 0.606553940 C9 C -0.285334340 0.323571360 0.559107100 C10 C -0.410844450 0.350373980 0.472900000 C11 C -0.355699850 0.392447120 0.604047840 C12 C -0.316868430 0.445433230 0.583457350 C13 C -0.231971040 0.238469000 0.597352020 C14 C -0.289398350 0.432046090 0.536182880 C15 C -0.245166670 0.274699890 0.554470060 C16 C -0.375040740 0.364548890 0.514940640 C17 C -0.465711960 0.377116510 0.567329710 C18 C -0.300038380 0.301433660 0.648896620 C19 C -0.312805020 0.336956390 0.606381890 C20 C -0.259393460 0.251828430 0.644540820 C21 C -0.205666490 0.164737830 0.686172100 C22 C -0.175628130 0.150101800 0.634478330 C23 C -0.576533520 0.333195910 0.437104810 C24 C -0.606570370 0.347842110 0.488797990 C25 C -0.223873550 0.649580190 0.583691400 C26 C -0.193840550 0.634943730 0.531994920 N1 N -0.206409840 0.577251150 0.512646110 N2 N -0.259525790 0.603136960 0.604058390 N3 N -0.191826160 0.188693290 0.594771990 N4 N -0.244949460 0.214571220 0.686183370 N5 N -0.513121200 0.335442260 0.436590640 N6 N -0.566234790 0.361325990 0.528002940 O1 O -0.140392110 0.107778480 0.629205230 O2 O -0.195447310 0.134614750 0.723967280 O3 O -0.606519990 0.320644970 0.399723260 O4 O -0.661581380 0.347500780 0.494481970 O5 O -0.216642260 0.698340410 0.604803930 O6 O -0.161592750 0.671512100 0.510034630 H1 H -0.283633990 0.357325760 0.480019640 H2 H -0.231237680 0.465168740 0.475592650 H3 H -0.328560290 0.512598390 0.643078760 H4 H -0.390079380 0.339960640 0.436198390 H5 H -0.377023630 0.402837390 0.640739930 H6 H -0.223692910 0.263966360 0.518116560 H7 H -0.487397310 0.387389850 0.603688240 H8 H -0.321021410 0.311383040 0.685601600 H9 H -0.493981710 0.325688350 0.402267950 H10 H -0.586695030 0.370879030 0.561833200 H11 H -0.264395860 0.223656080 0.720513860 H12 H -0.171673270 0.178479080 0.560947660 H13 H -0.186309210 0.568269390 0.478558850 H14 H -0.279019920 0.613452310 0.638128200 #END data_TH5_01602 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 22.5094 _cell_length_b 27.0773 _cell_length_c 10.5677 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.771585910 0.473995230 0.184782430 C2 C 0.645685520 0.405124750 -0.066044250 C3 C 0.793589950 0.429950610 0.398621780 C4 C 0.814194960 0.387539730 0.460642970 C5 C 0.742492780 0.411819580 0.028811560 C6 C 0.833523290 0.346713260 0.390227000 C7 C 0.626357440 0.445951870 0.004367110 C8 C 0.832265110 0.348254400 0.257716680 C9 C 0.823745510 0.486120280 0.097519660 C10 C 0.665487030 0.469781150 0.087475470 C11 C 0.807356530 0.398437000 0.054461260 C12 C 0.811858880 0.390258340 0.197266400 C13 C 0.898845680 0.536404330 -0.000579780 C14 C 0.792496740 0.431158970 0.267809680 C15 C 0.851312630 0.531464360 0.084100050 C16 C 0.723129500 0.452719770 0.099352650 C17 C 0.704164520 0.388083000 -0.053426380 C18 C 0.889985460 0.449771590 -0.056815020 C19 C 0.843107680 0.445220540 0.026972410 C20 C 0.918171580 0.495579150 -0.071002450 C21 C 0.996490910 0.545497930 -0.175404490 C22 C 0.975318800 0.590220590 -0.098262840 C23 C 0.525669110 0.440968540 -0.090134560 C24 C 0.546840900 0.396240590 -0.167259890 C25 C 0.856777040 0.299835240 0.585700430 C26 C 0.835599090 0.344557670 0.662838370 N1 N 0.816216790 0.384385480 0.592259380 N2 N 0.853657430 0.305298670 0.455854920 N3 N 0.928177130 0.581261190 -0.017703460 N4 N 0.965612790 0.502177010 -0.154126320 N5 N 0.567814850 0.461640040 -0.011169680 N6 N 0.605257280 0.382555260 -0.147574170 O1 O 0.998456840 0.630267610 -0.107855570 O2 O 1.037274150 0.548284000 -0.249247460 O3 O 0.475657400 0.456742010 -0.098427380 O4 O 0.514466070 0.374746240 -0.239795990 O5 O 0.874804130 0.262648030 0.635668820 O6 O 0.835976320 0.344628510 0.777073400 H1 H 0.756555720 0.505741080 0.239533300 H2 H 0.778729390 0.461354590 0.454018990 H3 H 0.847326030 0.316449220 0.204096170 H4 H 0.650078370 0.501353890 0.141547770 H5 H 0.822382530 0.366691080 -0.000294590 H6 H 0.836697870 0.563299230 0.138163630 H7 H 0.718681310 0.356448530 -0.108374550 H8 H 0.905290810 0.418400150 -0.111782580 H9 H 0.553217710 0.491079650 0.039044570 H10 H 0.618574370 0.353027040 -0.199045280 H11 H 0.980068330 0.473028770 -0.205626310 H12 H 0.914715930 0.611076820 0.032494310 H13 H 0.802394400 0.413575820 0.644387680 H14 H 0.867756900 0.275526740 0.406285490 #END data_TH5_01603 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 41.6992 _cell_length_b 14.9634 _cell_length_c 12.0428 _cell_angle_alpha 90.0 _cell_angle_beta 80.6505 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.367492500 1.224860850 0.115510150 C2 C 0.318095440 1.329840010 -0.143592310 C3 C 0.335466680 1.220778620 0.319837540 C4 C 0.308360920 1.189255960 0.393633180 C5 C 0.328806580 1.213834890 -0.016271420 C6 C 0.285644700 1.133930290 0.353492640 C7 C 0.340812240 1.385164610 -0.103455720 C8 C 0.290009940 1.110071790 0.239514160 C9 C 0.382400320 1.137962520 0.064005240 C10 C 0.357593590 1.354389550 -0.019145510 C11 C 0.325451170 1.122469410 0.041220040 C12 C 0.316830050 1.141483190 0.167258990 C13 C 0.424321240 1.029587010 0.005064720 C14 C 0.339587670 1.196907390 0.207472580 C15 C 0.414542250 1.111899570 0.054859750 C16 C 0.351563870 1.269260110 0.023939860 C17 C 0.312135710 1.243679360 -0.099464450 C18 C 0.369087760 1.001195200 -0.025474140 C19 C 0.359643380 1.082537820 0.023788050 C20 C 0.401605790 0.974263880 -0.035083060 C21 C 0.443752340 0.859960690 -0.097703730 C22 C 0.468636380 0.920566260 -0.053727220 C23 C 0.330839840 1.507323130 -0.232835580 C24 C 0.305951940 1.446719430 -0.276797000 C25 C 0.252388560 1.123476180 0.543497830 C26 C 0.277272010 1.184089200 0.587468330 N1 N 0.303048450 1.211301470 0.507635420 N2 N 0.259043660 1.104129540 0.429878060 N3 N 0.456408210 1.000127060 -0.006238460 N4 N 0.412405150 0.892959480 -0.084014640 N5 N 0.345969540 1.470372740 -0.149762860 N6 N 0.301966230 1.363198960 -0.227519870 O1 O 0.496853120 0.899705210 -0.060479480 O2 O 0.451236780 0.788602020 -0.141074790 O3 O 0.336644730 1.581914650 -0.268746350 O4 O 0.291019130 1.470824100 -0.349323050 O5 O 0.228733820 1.095021060 0.604421570 O6 O 0.274346840 1.206140560 0.685023260 H1 H 0.385156190 1.267881560 0.146719490 H2 H 0.352908360 1.263569170 0.351768280 H3 H 0.272281040 1.067210360 0.209298660 H4 H 0.375128680 1.397752440 0.011340730 H5 H 0.307787190 1.079453620 0.010004390 H6 H 0.432319600 1.154227090 0.085667360 H7 H 0.294501940 1.201384810 -0.131125340 H8 H 0.351696620 0.957871090 -0.056825640 H9 H 0.362304240 1.511090380 -0.121625080 H10 H 0.285489910 1.324014660 -0.257343360 H11 H 0.396279280 0.852288640 -0.113392260 H12 H 0.473090250 1.039362870 0.022355520 H13 H 0.319243090 1.251214550 0.537852950 H14 H 0.242431870 1.064129340 0.402126150 #END data_TH5_01604 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.4505 _cell_length_b 14.4188 _cell_length_c 17.0608 _cell_angle_alpha 113.067 _cell_angle_beta 136.6678 _cell_angle_gamma 90.8487 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.702302310 0.635315340 0.580169970 C2 C 0.880603350 0.985328540 0.725959040 C3 C 0.518863460 0.475455660 0.323603920 C4 C 0.504362740 0.425791680 0.224811940 C5 C 0.887536020 0.806356410 0.669060290 C6 C 0.637050510 0.472251150 0.263790820 C7 C 0.747920670 0.938871830 0.686985660 C8 C 0.784375490 0.568424980 0.401600790 C9 C 0.856550850 0.634925320 0.700742520 C10 C 0.684939150 0.825352210 0.638765830 C11 C 0.947870300 0.721300200 0.652309810 C12 C 0.797633980 0.616908540 0.498438370 C13 C 1.023976810 0.600635590 0.878514460 C14 C 0.664707470 0.570363660 0.459389770 C15 C 0.873201130 0.594691220 0.769380780 C16 C 0.754610910 0.759814570 0.630013110 C17 C 0.950451770 0.918317400 0.716758200 C18 C 1.138719170 0.687668840 0.847390500 C19 C 0.989481210 0.681472640 0.739796110 C20 C 1.156668250 0.647102020 0.917500670 C21 C 1.335448800 0.613919900 1.102554660 C22 C 1.190092780 0.563021720 1.059850330 C23 C 0.734588380 1.121187510 0.743841890 C24 C 0.879929300 1.172076550 0.786524000 C25 C 0.477963080 0.325424560 0.023805240 C26 C 0.332604240 0.274535650 -0.018897550 N1 N 0.360143170 0.330093720 0.086593700 N2 N 0.617175540 0.420092650 0.162099460 N3 N 1.047338360 0.561309900 0.951116620 N4 N 1.304383540 0.651326510 1.026642220 N5 N 0.682266290 1.008628700 0.697831950 N6 N 0.939299430 1.098624780 0.773340410 O1 O 1.200754250 0.527207140 1.117710660 O2 O 1.467197750 0.620490300 1.195974860 O3 O 0.671167960 1.176189440 0.750323520 O4 O 0.937583210 1.269470620 0.828548560 O5 O 0.470194640 0.285100670 -0.058278730 O6 O 0.203726080 0.191821390 -0.136562850 H1 H 0.599129510 0.599192640 0.549863770 H2 H 0.415412410 0.438823290 0.292351580 H3 H 0.886349250 0.603724560 0.430692670 H4 H 0.582192680 0.790213020 0.608853700 H5 H 1.051043620 0.757431170 0.682619610 H6 H 0.771253520 0.558563050 0.740019420 H7 H 1.053136670 0.955106910 0.747196530 H8 H 1.242207750 0.723482630 0.878389590 H9 H 0.586411070 0.976266730 0.670070670 H10 H 1.035066000 1.133355170 0.801856630 H11 H 1.401311300 0.684648750 1.055969190 H12 H 0.952630010 0.527535350 0.924148450 H13 H 0.263253010 0.295595920 0.056884740 H14 H 0.711926580 0.452685270 0.188689020 #END data_TH5_01605 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.4343 _cell_length_b 10.9981 _cell_length_c 27.7019 _cell_angle_alpha 90.0 _cell_angle_beta 100.875 _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 0.828836810 0.684271640 0.835367650 C2 C 0.738696470 0.501731120 0.960883640 C3 C 1.052954510 0.694085510 0.829168460 C4 C 1.157512500 0.630399210 0.826220190 C5 C 0.795613280 0.502163730 0.881604720 C6 C 1.157559680 0.502940430 0.826098260 C7 C 0.738644830 0.629188620 0.961005220 C8 C 1.053050170 0.439034920 0.828926030 C9 C 0.740803050 0.630363950 0.792270190 C10 C 0.767321700 0.693263060 0.921091680 C11 C 0.828923240 0.448381370 0.835142550 C12 C 0.950250100 0.502607920 0.831827790 C13 C 0.590357110 0.630579470 0.718739160 C14 C 0.950202260 0.630297120 0.831948910 C15 C 0.666196440 0.694207520 0.755876910 C16 C 0.795564470 0.629851640 0.881726930 C17 C 0.767422370 0.438208840 0.920848020 C18 C 0.666279860 0.439159910 0.755635310 C19 C 0.740846560 0.502674480 0.792148810 C20 C 0.590397530 0.503121310 0.718618810 C21 C 0.435335610 0.497378240 0.642817000 C22 C 0.435288270 0.637003200 0.642949830 C23 C 0.679947470 0.634708050 1.042725610 C24 C 0.680014710 0.495081350 1.042594510 C25 C 1.371262110 0.497080660 0.820202490 C26 C 1.371212650 0.636706960 0.820340010 N1 N 1.263484400 0.690233360 0.823353930 N2 N 1.263577060 0.443328640 0.823118640 N3 N 0.513420830 0.690472170 0.681201830 N4 N 0.513496020 0.443566320 0.680969870 N5 N 0.709521470 0.688630630 1.001595470 N6 N 0.709611150 0.441728750 1.001358100 O1 O 0.371235340 0.695304680 0.611708400 O2 O 0.371337790 0.439357520 0.611460210 O3 O 0.655669150 0.692638330 1.076518430 O4 O 0.655806930 0.436684860 1.076280620 O5 O 1.459531020 0.439008980 0.817727250 O6 O 1.459443460 0.694963190 0.817984440 H1 H 0.828797710 0.783379950 0.835463170 H2 H 1.053871220 0.792753040 0.829234860 H3 H 1.054042560 0.340369390 0.828806270 H4 H 0.767023500 0.791927060 0.921551820 H5 H 0.828958870 0.349273030 0.835050400 H6 H 0.665472520 0.792875770 0.755631570 H7 H 0.767194760 0.339539710 0.921118320 H8 H 0.665617440 0.340494720 0.755204170 H9 H 0.709102280 0.780668730 1.002206820 H10 H 0.709275880 0.349683430 1.001795110 H11 H 0.512532000 0.351526630 0.680394130 H12 H 0.512388110 0.782516160 0.680803500 H13 H 1.264829120 0.782276650 0.823411570 H14 H 1.264987910 0.351288180 0.822994360 #END data_TH5_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 13.1656 _cell_length_b 18.6328 _cell_length_c 26.1303 _cell_angle_alpha 90.0 _cell_angle_beta 104.3598 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.312787560 0.897857580 0.136604590 C2 C 0.620182760 0.922741930 0.109301650 C3 C 0.277479060 0.959451630 0.219915810 C4 C 0.273599590 1.023310990 0.247688530 C5 C 0.447415290 0.966087130 0.107899100 C6 C 0.297072030 1.088910880 0.226986270 C7 C 0.596710240 0.857141530 0.130001930 C8 C 0.324451560 1.090719720 0.178490580 C9 C 0.239770330 0.915014880 0.082733160 C10 C 0.497836400 0.846132540 0.139667030 C11 C 0.356229620 1.019264040 0.098290370 C12 C 0.328093960 1.027440600 0.151341040 C13 C 0.098046940 0.896808850 0.005689540 C14 C 0.304577000 0.961722310 0.172080230 C15 C 0.157770730 0.873186100 0.054890960 C16 C 0.423900960 0.900368860 0.128638010 C17 C 0.544806500 0.977404350 0.098242740 C18 C 0.204745530 1.004448840 0.013461900 C19 C 0.263287190 0.980732150 0.061992240 C20 C 0.121523200 0.962405930 -0.015014690 C21 C -0.023468810 0.946713890 -0.095394440 C22 C -0.049183630 0.874853870 -0.072714700 C23 C 0.773689960 0.809385840 0.132405460 C24 C 0.799406970 0.881251890 0.109733350 C25 C 0.266270480 1.155462760 0.303960570 C26 C 0.240565490 1.083599820 0.326641090 N1 N 0.246763860 1.024029990 0.296057280 N2 N 0.292234850 1.151105820 0.255954960 N3 N 0.014577650 0.856733430 -0.023988950 N4 N 0.060057470 0.983803650 -0.064097010 N5 N 0.674054330 0.804272760 0.140409250 N6 N 0.719520640 0.931346980 0.100305680 O1 O -0.120225570 0.837146590 -0.096051090 O2 O -0.073098920 0.968879650 -0.137620920 O3 O 0.836512420 0.761019900 0.142428100 O4 O 0.883658960 0.892762810 0.100873360 O5 O 0.263826400 1.211583630 0.326711540 O6 O 0.216716100 1.079848150 0.368290660 H1 H 0.294537800 0.846848030 0.152701390 H2 H 0.259162960 0.908953880 0.236288800 H3 H 0.342480960 1.141784290 0.162813850 H4 H 0.480463360 0.795151870 0.155699480 H5 H 0.374486800 1.070271440 0.082193240 H6 H 0.138944990 0.822322600 0.070563710 H7 H 0.563771680 1.027985850 0.082222490 H8 H 0.222267440 1.055143650 -0.002920330 H9 H 0.658245590 0.756612730 0.155364580 H10 H 0.737614440 0.978434080 0.085367980 H11 H 0.076067520 1.031054130 -0.079557710 H12 H -0.003309740 0.809239950 -0.009550020 H13 H 0.229623810 0.977064920 0.311512190 H14 H 0.308982970 1.198885520 0.241507990 #END data_TH5_01607 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 19.7331 _cell_length_b 10.8209 _cell_length_c 16.8501 _cell_angle_alpha 90.0 _cell_angle_beta 106.8289 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.665425780 0.796269350 0.883712360 C2 C 0.565575630 0.611621100 0.653154800 C3 C 0.595841110 0.806004410 0.993297070 C4 C 0.563376530 0.741163100 1.044396200 C5 C 0.628549520 0.611504060 0.798586320 C6 C 0.563376150 0.611616300 1.044395250 C7 C 0.565577900 0.741166620 0.653154260 C8 C 0.595838310 0.546775590 0.993293440 C9 C 0.739972080 0.741282390 0.909499050 C10 C 0.597330770 0.806010000 0.726485970 C11 C 0.665424800 0.556514740 0.883709440 C12 C 0.627754730 0.611499880 0.943050410 C13 C 0.867323620 0.741166390 0.953534350 C14 C 0.627756360 0.741280870 0.943052610 C15 C 0.803107890 0.806005740 0.931332130 C16 C 0.628550370 0.741283760 0.798586470 C17 C 0.597327550 0.546777480 0.726486440 C18 C 0.803108390 0.546779970 0.931321780 C19 C 0.739972170 0.611501130 0.909495270 C20 C 0.867323900 0.611620230 0.953528000 C21 C 0.998592910 0.605437690 0.998926990 C22 C 0.998592600 0.747349980 0.998931030 C23 C 0.500679270 0.747350340 0.503241300 C24 C 0.500671010 0.605436300 0.503243500 C25 C 0.496996100 0.605432280 1.148839450 C26 C 0.496991650 0.747345960 1.148835450 N1 N 0.530454700 0.801864240 1.096203360 N2 N 0.530452600 0.550914750 1.096200780 N3 N 0.932433660 0.801868940 0.976051100 N4 N 0.932434030 0.550918330 0.976035670 N5 N 0.533381650 0.801867060 0.578798910 N6 N 0.533382720 0.550920430 0.578798170 O1 O 1.052796520 0.806463940 1.017675660 O2 O 1.052796640 0.546323830 1.017682330 O3 O 0.473892980 0.806466600 0.441337180 O4 O 0.473870330 0.546320120 0.441343930 O5 O 0.469571190 0.546315100 1.191950070 O6 O 0.469556700 0.806462420 1.191936460 H1 H 0.665426150 0.897001270 0.883710930 H2 H 0.595547070 0.906287280 0.993766240 H3 H 0.595540090 0.446492710 0.993758420 H4 H 0.597040220 0.906292870 0.725816140 H5 H 0.665422110 0.455782820 0.883704230 H6 H 0.803693970 0.906288800 0.931539740 H7 H 0.597038360 0.446494520 0.725815700 H8 H 0.803694700 0.446496920 0.931518280 H9 H 0.532969450 0.895416600 0.577835410 H10 H 0.532962790 0.457370900 0.577837710 H11 H 0.933278500 0.457368620 0.976326940 H12 H 0.933277500 0.895418580 0.976341460 H13 H 0.530018800 0.895413930 1.096866410 H14 H 0.530022880 0.457365010 1.096870420 #END data_TH5_01608 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.2527 _cell_length_b 18.9708 _cell_length_c 17.1516 _cell_angle_alpha 85.9458 _cell_angle_beta 101.1141 _cell_angle_gamma 30.3204 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.310782710 0.220437010 0.217552670 C2 C 0.620236470 0.026646120 0.044376730 C3 C 0.311049990 0.107362660 0.313068600 C4 C 0.451147840 -0.025489230 0.379304490 C5 C 0.660256180 0.014259230 0.190075270 C6 C 0.712506530 -0.175066630 0.419819070 C7 C 0.358880190 0.176224610 0.003861320 C8 C 0.834039560 -0.191949330 0.394138150 C9 C 0.434225530 0.217097870 0.266641350 C10 C 0.248119760 0.244915610 0.057029480 C11 C 0.794483650 -0.056388220 0.292532560 C12 C 0.694332900 -0.060208150 0.328708370 C13 C 0.455822400 0.319730370 0.321143050 C14 C 0.432502160 0.089640190 0.288121890 C15 C 0.314238390 0.342775240 0.273403070 C16 C 0.398427500 0.164106370 0.149487130 C17 C 0.771117720 -0.054403160 0.138104100 C18 C 0.837220510 0.043473420 0.354465550 C19 C 0.696056590 0.067251680 0.307226580 C20 C 0.717178580 0.170157130 0.361652290 C21 C 0.751673930 0.268941620 0.419735430 C22 C 0.465368730 0.432794200 0.375356490 C23 C 0.305396470 0.196009280 -0.148221600 C24 C 0.591705970 0.032143060 -0.103836910 C25 C 0.743951370 -0.300748530 0.515684590 C26 C 0.457641120 -0.136894340 0.471297100 N1 N 0.338093490 -0.014197950 0.406913340 N2 N 0.844379940 -0.303950300 0.485394630 N3 N 0.344278610 0.442357790 0.330007580 N4 N 0.850564470 0.152613150 0.408477120 N5 N 0.216077610 0.252575280 -0.089595730 N6 N 0.722358990 -0.037171590 -0.011113250 O1 O 0.355200160 0.544787240 0.380052550 O2 O 0.880030940 0.244420650 0.461417290 O3 O 0.169197650 0.269499970 -0.228710460 O4 O 0.694039340 -0.030896410 -0.147345840 O5 O 0.871046840 -0.417961330 0.572942280 O6 O 0.346198650 -0.117597020 0.491567240 H1 H 0.107557120 0.336745310 0.186047620 H2 H 0.108816210 0.222622970 0.282127660 H3 H 1.036443140 -0.308268470 0.425919360 H4 H 0.045617120 0.360760290 0.024995270 H5 H 0.997707470 -0.172695410 0.324031010 H6 H 0.112018140 0.459034580 0.242295150 H7 H 0.973253880 -0.170134260 0.168795730 H8 H 1.039637100 -0.071839210 0.386073650 H9 H 0.027079530 0.360675650 -0.119817710 H10 H 0.910830830 -0.145108910 0.017181820 H11 H 1.039441250 0.045280480 0.438095080 H12 H 0.155684700 0.551053850 0.301109630 H13 H 0.149477380 0.093049750 0.378250770 H14 H 1.033236530 -0.412728880 0.515253970 #END data_TH5_01609 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 13.4842 _cell_length_b 21.6729 _cell_length_c 11.0461 _cell_angle_alpha 90.0 _cell_angle_beta 87.632 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.330997360 0.249998910 0.213734660 C2 C 0.164056650 0.402376250 0.077025050 C3 C 0.366210900 0.250000220 0.443636050 C4 C 0.327476120 0.250011580 0.563316710 C5 C 0.176672840 0.306265400 0.184202620 C6 C 0.224486770 0.250012150 0.586573160 C7 C 0.267044450 0.402375090 0.053764500 C8 C 0.160124790 0.250003310 0.490173550 C9 C 0.279844080 0.193737560 0.160884700 C10 C 0.325003270 0.353913120 0.096156490 C11 C 0.140393000 0.250000600 0.256774580 C12 C 0.198981870 0.249994790 0.372329400 C13 C 0.267040980 0.097630110 0.053732080 C14 C 0.302157380 0.249992940 0.349030980 C15 C 0.324997700 0.146090490 0.096135560 C16 C 0.279847130 0.306264850 0.160902730 C17 C 0.118914910 0.353914860 0.142700530 C18 C 0.118912470 0.146094190 0.142659560 C19 C 0.176667850 0.193738960 0.184178960 C20 C 0.164051230 0.097632390 0.076980560 C21 C 0.146035660 -0.001435000 -0.032367920 C22 C 0.258856090 -0.001436360 -0.057839390 C23 C 0.258857210 0.501437810 -0.057824560 C24 C 0.146037650 0.501442010 -0.032333620 C25 C 0.245765030 0.250050240 0.808542770 C26 C 0.358585960 0.250054580 0.783065990 N1 N 0.388725800 0.250027710 0.661965740 N2 N 0.189221770 0.250029950 0.707017340 N3 N 0.308801190 0.048492770 -0.011955310 N4 N 0.109293930 0.048498530 0.033076660 N5 N 0.308803090 0.451513680 -0.011920070 N6 N 0.109301140 0.451513230 0.033129310 O1 O 0.300441740 -0.042342860 -0.114064830 O2 O 0.093632290 -0.042345620 -0.067354110 O3 O 0.300441720 0.542336390 -0.114074160 O4 O 0.093630700 0.542347690 -0.067332860 O5 O 0.209583120 0.250081850 0.910351530 O6 O 0.416399420 0.250096230 0.863649060 H1 H 0.411078600 0.249999270 0.195648210 H2 H 0.446052460 0.249997850 0.426619310 H3 H 0.080517280 0.250005130 0.509163800 H4 H 0.404669340 0.354356130 0.077660110 H5 H 0.060311100 0.250004280 0.274855430 H6 H 0.404664640 0.145646300 0.077645230 H7 H 0.039131510 0.354357330 0.160208220 H8 H 0.039128320 0.145654140 0.160161610 H9 H 0.383089660 0.452147350 -0.029431140 H10 H 0.034846280 0.452150430 0.049221510 H11 H 0.034837830 0.047861510 0.049159760 H12 H 0.383088370 0.047856540 -0.029461980 H13 H 0.463266000 0.250036950 0.646591790 H14 H 0.115018650 0.250032730 0.725233400 #END data_TH5_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 32.3217 _cell_length_b 7.198 _cell_length_c 51.6141 _cell_angle_alpha 90.0 _cell_angle_beta 152.0205 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.211685240 0.831483010 0.812777360 C2 C 0.025144360 0.399407930 0.727591690 C3 C 0.298369800 0.978446520 0.899111610 C4 C 0.356634300 0.951835850 0.952075370 C5 C 0.172799760 0.512069360 0.802672110 C6 C 0.389956950 0.774178520 0.975791140 C7 C -0.008179000 0.577061290 0.703874710 C8 C 0.365047880 0.622945620 0.946567350 C9 C 0.263945830 0.749761040 0.819062430 C10 C 0.049578930 0.722874680 0.729851370 C11 C 0.273354930 0.502688380 0.856667900 C12 C 0.307509350 0.650441500 0.894314600 C13 C 0.329075300 0.738797820 0.812612530 C14 C 0.274127880 0.828420670 0.870556430 C15 C 0.279572690 0.833166460 0.804006690 C16 C 0.139416530 0.690045090 0.778913080 C17 C 0.116261710 0.367372810 0.777310500 C18 C 0.346244330 0.477661980 0.851456730 C19 C 0.297326250 0.571779300 0.842819200 C20 C 0.362392870 0.561135950 0.836324590 C21 C 0.431093870 0.541529610 0.830792000 C22 C 0.394593190 0.736147850 0.804814620 C23 C -0.161941040 0.469236380 0.625366480 C24 C -0.125435670 0.274625280 0.651350450 C25 C 0.476541440 0.893068150 1.060922300 C26 C 0.440032120 1.087682310 1.034940710 N1 N 0.383180090 1.098256770 0.982627370 N2 N 0.447729570 0.754110610 1.028567880 N3 N 0.346746580 0.816522740 0.798193210 N4 N 0.411284810 0.472361750 0.844125130 N5 N -0.099269960 0.602620860 0.654386330 N6 N -0.034718910 0.258479060 0.700326630 O1 O 0.407097140 0.812618450 0.791239650 O2 O 0.474019800 0.455876490 0.838867950 O3 O -0.239981970 0.502275140 0.582589400 O4 O -0.173061900 0.145533950 0.630225050 O5 O 0.526825670 0.864580920 1.106423530 O6 O 0.459891960 1.221332090 1.058793380 H1 H 0.185772480 0.969622190 0.794335260 H2 H 0.272956400 1.116541840 0.881128920 H3 H 0.391221750 0.485988880 0.965300930 H4 H 0.023102930 0.859880160 0.711146910 H5 H 0.299261040 0.364543810 0.875106410 H6 H 0.254080890 0.970646650 0.785621120 H7 H 0.141377090 0.229326910 0.795322890 H8 H 0.372334260 0.340081120 0.869781910 H9 H -0.124311020 0.730162330 0.636761500 H10 H -0.011630660 0.129444640 0.716958220 H11 H 0.435779820 0.343998160 0.861208000 H12 H 0.323112630 0.944740940 0.781023210 H13 H 0.359652930 1.227362620 0.966038280 H14 H 0.472337710 0.626637670 1.046233790 #END data_TH5_01611 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 10.6845 _cell_length_b 13.3982 _cell_length_c 11.0927 _cell_angle_alpha 90.0 _cell_angle_beta 121.2646 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.402853260 0.064133840 0.437912320 C2 C 0.552452930 0.172922170 0.856489200 C3 C 0.215052910 0.173355670 0.226804720 C4 C 0.183671550 0.265185910 0.156465900 C5 C 0.552540910 0.173011680 0.639686330 C6 C 0.288637840 0.341522550 0.208947790 C7 C 0.447491540 0.096583810 0.804011000 C8 C 0.425093100 0.326109880 0.331825370 C9 C 0.544833270 0.034292520 0.445438110 C10 C 0.394947050 0.058385380 0.668398550 C11 C 0.597116650 0.205411210 0.535043330 C12 C 0.455156790 0.235251130 0.400591540 C13 C 0.711377810 -0.071979540 0.420315980 C14 C 0.350001820 0.158775810 0.348013150 C15 C 0.574908820 -0.056564740 0.406736780 C16 C 0.447387170 0.096537030 0.587111610 C17 C 0.604986830 0.211143940 0.773413760 C18 C 0.784956060 0.096181580 0.511768520 C19 C 0.649992140 0.110765660 0.498019810 C20 C 0.816348180 0.004353790 0.472806760 C21 C 0.992922320 -0.101610780 0.449352960 C22 C 0.877933670 -0.185231900 0.391856340 C23 C 0.442512470 0.092903310 1.025044320 C24 C 0.557485210 0.176536540 1.082528090 C25 C 0.122084060 0.454790730 0.013984710 C26 C 0.007093270 0.371169420 -0.043500730 N1 N 0.049394260 0.283789380 0.033927420 N2 N 0.252726420 0.431664680 0.135592570 N3 N 0.747290890 -0.162115570 0.382851640 N4 N 0.950636310 -0.014247520 0.484539410 N5 N 0.398313080 0.060804350 0.890290910 N6 N 0.601646570 0.208675630 0.991953050 O1 O 0.900880150 -0.265325520 0.357192700 O2 O 1.111656310 -0.112032790 0.462566580 O3 O 0.394645310 0.058041010 1.093407040 O4 O 0.605391590 0.211359900 1.198774880 O5 O 0.099129310 0.534900070 -0.043583500 O6 O -0.111670160 0.381614260 -0.148954190 H1 H 0.321236010 0.004775640 0.397107530 H2 H 0.133033690 0.114751410 0.185293830 H3 H 0.505580090 0.385693210 0.371570650 H4 H 0.313691360 -0.000706850 0.628771730 H5 H 0.678734740 0.264768870 0.575858250 H6 H 0.494416440 -0.116144750 0.365987270 H7 H 0.686243800 0.270235290 0.815039790 H8 H 0.866981610 0.154782080 0.552288420 H9 H 0.322521610 0.005674350 0.853831770 H10 H 0.677439610 0.263804400 1.031281320 H11 H 1.027539870 0.040172080 0.522271450 H12 H 0.672595480 -0.217945790 0.344789500 H13 H -0.027516500 0.229374500 -0.005229330 H14 H 0.327419470 0.487496650 0.172222730 #END data_TH5_01612 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.2224 _cell_length_b 13.9362 _cell_length_c 15.0195 _cell_angle_alpha 69.6142 _cell_angle_beta 127.833 _cell_angle_gamma 93.6352 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.500787660 0.266219690 0.332463450 C2 C 0.680343610 0.177780600 0.708611840 C3 C 0.230040300 0.278166040 0.174095280 C4 C 0.092633190 0.324549430 0.117410300 C5 C 0.548361090 0.302162300 0.500183260 C6 C 0.071847590 0.400774910 0.149455520 C7 C 0.701134070 0.101556230 0.676569060 C8 C 0.188447110 0.430694240 0.238221670 C9 C 0.562184210 0.361772180 0.308498640 C10 C 0.644996600 0.126084340 0.555418180 C11 C 0.462320820 0.407290720 0.391771790 C12 C 0.323701450 0.384514810 0.293717290 C13 C 0.682152500 0.469794630 0.244376220 C14 C 0.344524500 0.308153080 0.261612340 C15 C 0.632050830 0.377209110 0.260682480 C16 C 0.569185980 0.225799640 0.468081580 C17 C 0.603395820 0.278616780 0.619539610 C18 C 0.590473380 0.529733810 0.324817670 C19 C 0.541366060 0.438134310 0.340605880 C20 C 0.661376320 0.546017060 0.276428980 C21 C 0.784048040 0.660935110 0.211820780 C22 C 0.806811910 0.577435020 0.176712490 C23 C 0.838179790 -0.030215590 0.889920450 C24 C 0.815393280 0.053283560 0.925020310 C25 C -0.188768230 0.421220400 0.002341500 C26 C -0.165997810 0.337712190 -0.032755610 N1 N -0.026400730 0.297171970 0.028664310 N2 N -0.066666060 0.444829610 0.090741270 N3 N 0.753232420 0.489271530 0.196558670 N4 N 0.712990460 0.636924060 0.258654250 N5 N 0.778344390 0.002282160 0.768133480 N6 N 0.738081370 0.149941230 0.830207070 O1 O 0.867363140 0.588601090 0.134783140 O2 O 0.825612080 0.741673300 0.199120170 O3 O 0.903864900 -0.117902410 0.964029290 O4 O 0.862079070 0.035158790 1.028368030 O5 O -0.305454720 0.462925880 -0.044389920 O6 O -0.263712990 0.309836110 -0.108718660 H1 H 0.516953420 0.206947720 0.307549100 H2 H 0.244971130 0.219237070 0.148622210 H3 H 0.171196360 0.489774470 0.262365260 H4 H 0.661694590 0.066504300 0.531572970 H5 H 0.446161900 0.466557360 0.416695660 H6 H 0.648686310 0.318701490 0.235574800 H7 H 0.587915350 0.337051480 0.645306360 H8 H 0.574944460 0.589234500 0.349336590 H9 H 0.794236600 -0.053583380 0.746374690 H10 H 0.723936370 0.204162840 0.854723600 H11 H 0.698776640 0.692684800 0.281369730 H12 H 0.769040220 0.434940760 0.172995800 H13 H -0.013059740 0.242223940 0.004580960 H14 H -0.083347270 0.499980020 0.112928140 #END data_TH5_01613 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.1001 _cell_length_b 20.3568 _cell_length_c 28.1858 _cell_angle_alpha 90.0 _cell_angle_beta 150.3992 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.325019660 0.740351000 0.477071460 C2 C 0.903710200 0.675973620 0.614909400 C3 C 0.350471670 0.739272470 0.578753020 C4 C 0.458786790 0.762213380 0.660042100 C5 C 0.700723540 0.755987170 0.584867320 C6 C 0.638819220 0.806002980 0.723257790 C7 C 0.723677520 0.632184890 0.551691890 C8 C 0.710728920 0.826895790 0.705252110 C9 C 0.261407240 0.804554550 0.428646870 C10 C 0.531130940 0.650591490 0.504873780 C11 C 0.658210160 0.821392680 0.594065820 C12 C 0.602888390 0.804009450 0.624856580 C13 C 0.022363310 0.882517190 0.300133390 C14 C 0.422527620 0.760141740 0.561525610 C15 C 0.052871410 0.821308460 0.333324210 C16 C 0.520367280 0.712118810 0.521537280 C17 C 0.891391230 0.738217220 0.631376270 C18 C 0.413123610 0.908930140 0.459816350 C19 C 0.441766650 0.848422700 0.491975670 C20 C 0.202397440 0.926305100 0.363346560 C21 C -0.035580270 1.008718440 0.233840920 C22 C -0.232797990 0.960749680 0.164592810 C23 C 0.924467410 0.547664090 0.579683670 C24 C 1.121697330 0.595631290 0.648943780 C25 C 0.684663090 0.810172200 0.827780490 C26 C 0.487455750 0.762198230 0.758534100 N1 N 0.392900120 0.742728250 0.680765870 N2 N 0.741649720 0.827553650 0.803224360 N3 N -0.184293720 0.901838560 0.204779950 N4 N 0.164462190 0.986661240 0.327232780 N5 N 0.743186000 0.570778310 0.537459850 N6 N 1.091925170 0.655604920 0.659913950 O1 O -0.416761640 0.973934490 0.081024730 O2 O -0.055249790 1.061870740 0.207968100 O3 O 0.928754460 0.493649180 0.563627410 O4 O 1.290312460 0.581576320 0.690599010 O5 O 0.782235800 0.831000630 0.898553990 O6 O 0.420742300 0.743052490 0.771621100 H1 H 0.185032960 0.706300750 0.427916090 H2 H 0.211269130 0.705385710 0.530268950 H3 H 0.850262260 0.860801860 0.754642440 H4 H 0.392704360 0.616324740 0.456077510 H5 H 0.798205250 0.855439540 0.643221960 H6 H -0.087596160 0.787770500 0.283798320 H7 H 1.031689290 0.771747190 0.680449200 H8 H 0.551389930 0.943185010 0.508158290 H9 H 0.614517930 0.538628830 0.492003980 H10 H 1.223279170 0.686696880 0.705766940 H11 H 0.292882500 1.018799890 0.372029880 H12 H -0.315883630 0.870732260 0.158277840 H13 H 0.263154370 0.711112080 0.635776390 H14 H 0.871901330 0.859187110 0.849529560 #END data_TH5_01614 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 38.7669 _cell_length_b 7.1509 _cell_length_c 21.5803 _cell_angle_alpha 90.0 _cell_angle_beta 112.8943 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.372621290 0.648557640 0.378071000 C2 C 0.479647780 0.744921180 0.366789780 C3 C 0.371034540 0.621656370 0.497211160 C4 C 0.378147250 0.706425750 0.559527390 C5 C 0.425326440 0.847680680 0.385250270 C6 C 0.392798610 0.888152540 0.572122650 C7 C 0.464996250 0.563197110 0.354192170 C8 C 0.400353660 0.985297370 0.522415760 C9 C 0.347297100 0.792922190 0.329184630 C10 C 0.430265680 0.523966810 0.357191080 C11 C 0.399737190 0.984882030 0.401380900 C12 C 0.393251980 0.900585120 0.461053150 C13 C 0.293427690 0.907929760 0.236538330 C14 C 0.378573410 0.718531270 0.448434660 C15 C 0.313263970 0.759064980 0.276956970 C16 C 0.410648760 0.665627270 0.372631520 C17 C 0.459584440 0.887614180 0.382398560 C18 C 0.342583100 1.122701770 0.302154790 C19 C 0.361975470 0.974977180 0.341800780 C20 C 0.308079950 1.089654160 0.249130120 C21 C 0.253237120 1.216707940 0.154228140 C22 C 0.237186830 1.017635560 0.140432860 C23 C 0.520300310 0.448778060 0.334559020 C24 C 0.536352360 0.647848600 0.348365490 C25 C 0.393055590 0.884157690 0.687231440 C26 C 0.377008380 0.685077180 0.673435610 N1 N 0.371061300 0.614993540 0.610420430 N2 N 0.399443590 0.967021290 0.634819970 N3 N 0.259013760 0.881493630 0.183265740 N4 N 0.287398190 1.233520080 0.207656470 N5 N 0.485910980 0.425593120 0.338857330 N6 N 0.514291430 0.777619990 0.363254670 O1 O 0.207567170 0.983592440 0.095249190 O2 O 0.236986030 1.348517860 0.120545110 O3 O 0.536735960 0.322194380 0.320941040 O4 O 0.566163390 0.687111160 0.346258280 O5 O 0.399567710 0.961837390 0.740266930 O6 O 0.370154560 0.596888160 0.714979750 H1 H 0.361229260 0.507251320 0.368276090 H2 H 0.359689700 0.480926510 0.487971600 H3 H 0.411694060 1.125915060 0.532678160 H4 H 0.419174680 0.382817700 0.347356390 H5 H 0.411131500 1.126184090 0.411174470 H6 H 0.301673440 0.618918900 0.266782950 H7 H 0.471176040 1.027818270 0.392062510 H8 H 0.353677880 1.263904620 0.311475150 H9 H 0.475689290 0.293686600 0.329635060 H10 H 0.525231600 0.908169980 0.372232000 H11 H 0.297621010 1.365512290 0.216137210 H12 H 0.248077110 0.751023240 0.173555530 H13 H 0.360483540 0.483670960 0.602064970 H14 H 0.410022130 1.098167820 0.644653390 #END data_TH5_01615 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 22.6128 _cell_length_b 10.372 _cell_length_c 29.7148 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.450755950 0.850370910 0.345803380 C2 C 0.416379780 0.814860060 0.487766470 C3 C 0.380769720 0.727705480 0.291009620 C4 C 0.323067190 0.709122300 0.275090420 C5 C 0.395948010 0.902180810 0.414402700 C6 C 0.276276630 0.781274800 0.293073270 C7 C 0.463171320 0.742711320 0.469784510 C8 C 0.287139400 0.872082740 0.326995000 C9 C 0.458764680 0.995566080 0.339422900 C10 C 0.476310450 0.750591950 0.423782820 C11 C 0.364160130 0.983904510 0.379085160 C12 C 0.344223200 0.889808050 0.342513020 C13 C 0.506339700 1.191357210 0.315508160 C14 C 0.391098500 0.817526980 0.324497010 C15 C 0.505747750 1.056550690 0.318573630 C16 C 0.442823190 0.829899390 0.396387910 C17 C 0.382677120 0.894970260 0.459766670 C18 C 0.412122550 1.200931910 0.354561880 C19 C 0.411890680 1.067850120 0.357439700 C20 C 0.459551630 1.263510790 0.333493600 C21 C 0.506396990 1.468700810 0.309680300 C22 C 0.557652350 1.389659860 0.289979450 C23 C 0.486430450 0.649347540 0.544567100 C24 C 0.435167970 0.728375600 0.564265200 C25 C 0.203958980 0.672882410 0.242997110 C26 C 0.255215630 0.593834860 0.223300140 N1 N 0.310230290 0.619846870 0.241399500 N2 N 0.219590330 0.759613860 0.276235090 N3 N 0.552608300 1.257615350 0.294845540 N4 N 0.461973730 1.397387800 0.329687640 N5 N 0.495520510 0.664292830 0.498875960 N6 N 0.404882510 0.804063020 0.533710190 O1 O 0.599269750 1.440041270 0.271587250 O2 O 0.505308050 1.584929850 0.307693950 O3 O 0.516470930 0.579310620 0.567595680 O4 O 0.422495600 0.724167120 0.603703580 O5 O 0.153665730 0.659606440 0.230179700 O6 O 0.247625350 0.514691930 0.194075690 H1 H 0.487139770 0.794267460 0.331821500 H2 H 0.416677880 0.671355570 0.276860500 H3 H 0.250605110 0.927434660 0.340688540 H4 H 0.512625040 0.694335230 0.410200540 H5 H 0.327777520 1.040004830 0.393070380 H6 H 0.542186120 1.001596900 0.304540760 H7 H 0.346550830 0.950423890 0.474025360 H8 H 0.376122990 1.257687650 0.368375090 H9 H 0.529447020 0.611618770 0.486376420 H10 H 0.371226240 0.855584250 0.547180460 H11 H 0.428500750 1.450789630 0.342514940 H12 H 0.586713280 1.206808500 0.281702060 H13 H 0.343567160 0.567010350 0.228090750 H14 H 0.185349940 0.810994290 0.288894220 #END data_TH5_01616 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 21.8938 _cell_length_b 21.8938 _cell_length_c 21.8938 _cell_angle_alpha 115.2304 _cell_angle_beta 115.2304 _cell_angle_gamma 115.2304 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.532038790 0.252792340 0.003174800 C2 C 0.238265590 0.115979950 -0.140379170 C3 C 0.653159350 0.321731230 0.175795380 C4 C 0.670641810 0.301251040 0.229902480 C5 C 0.358038300 0.113833260 -0.094189350 C6 C 0.597821560 0.202970480 0.180598270 C7 C 0.311083330 0.214258180 -0.091078830 C8 C 0.507441700 0.125068270 0.077136430 C9 C 0.508651620 0.176538060 -0.082163360 C10 C 0.407959370 0.262414310 -0.043086350 C11 C 0.397268040 0.070902640 -0.088074030 C12 C 0.490797910 0.145943010 0.024309590 C13 C 0.521419730 0.117442230 -0.192258300 C14 C 0.563750670 0.244400830 0.073702510 C15 C 0.551397420 0.196387100 -0.112087530 C16 C 0.430988620 0.212290060 -0.044797710 C17 C 0.262243520 0.065749670 -0.141742870 C18 C 0.405674620 -0.000276810 -0.210754560 C19 C 0.435696890 0.078078770 -0.131559630 C20 C 0.448594760 0.019160630 -0.241567390 C21 C 0.458355950 -0.046350720 -0.357349040 C22 C 0.538129940 0.061311940 -0.303335370 C23 C 0.191024540 0.221062260 -0.136402520 C24 C 0.111257160 0.113404250 -0.190401950 C25 C 0.704581790 0.256977070 0.339304800 C26 C 0.784350080 0.364641260 0.393317190 N1 N 0.759441710 0.376415320 0.332889620 N2 N 0.618378780 0.186033310 0.237381720 N3 N 0.562105300 0.133326380 -0.225417900 N4 N 0.421029400 -0.057060620 -0.320939510 N5 N 0.283933170 0.261360310 -0.091616170 N6 N 0.142872830 0.070979160 -0.187125120 O1 O 0.576822570 0.081043980 -0.327675930 O2 O 0.430601510 -0.116309640 -0.426676630 O3 O 0.173239970 0.266776430 -0.133605490 O4 O 0.027020330 0.069430270 -0.232582490 O5 O 0.716858450 0.236370100 0.383314540 O6 O 0.863080290 0.433735410 0.482328820 H1 H 0.588659740 0.329212000 0.041510480 H2 H 0.710023560 0.398072160 0.214680490 H3 H 0.451563120 0.049251540 0.039690160 H4 H 0.463777460 0.338503560 -0.005132320 H5 H 0.340641510 -0.005517210 -0.126412470 H6 H 0.607831060 0.272196280 -0.074423480 H7 H 0.205320560 -0.010321080 -0.180123970 H8 H 0.349357950 -0.076629450 -0.249432740 H9 H 0.335723190 0.332342500 -0.056324460 H10 H 0.089497220 0.000023680 -0.223029590 H11 H 0.368528680 -0.128423450 -0.357273680 H12 H 0.614774130 0.203906410 -0.190544470 H13 H 0.812729830 0.447767160 0.369532510 H14 H 0.566501280 0.115440470 0.202815240 #END data_TH5_01617 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.3976 _cell_length_b 8.6986 _cell_length_c 28.7563 _cell_angle_alpha 90.0 _cell_angle_beta 48.6932 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.637303890 0.079975510 0.557352620 C2 C 0.345443210 0.026443790 0.747973140 C3 C 0.805296380 0.199753790 0.535366840 C4 C 0.881265430 0.189947020 0.542920210 C5 C 0.525563290 -0.050153210 0.657645750 C6 C 0.876838620 0.067302960 0.576153150 C7 C 0.349867470 0.149083790 0.714740410 C8 C 0.796436310 -0.045659590 0.601869000 C9 C 0.650069880 -0.076728730 0.529119450 C10 C 0.442907810 0.171906390 0.652545210 C11 C 0.629109570 -0.147003810 0.618858040 C12 C 0.721774250 -0.035093330 0.594195270 C13 C 0.675060160 -0.255614480 0.456827120 C14 C 0.726210450 0.087770760 0.560901200 C15 C 0.664675030 -0.104083630 0.476660750 C16 C 0.529996850 0.072710580 0.624353250 C17 C 0.434053300 -0.073509470 0.719046690 C18 C 0.655805080 -0.349499500 0.543163730 C19 C 0.645631080 -0.199595710 0.562413570 C20 C 0.670625850 -0.378259390 0.490062000 C21 C 0.696190090 -0.568386880 0.417097180 C22 C 0.701043740 -0.434034880 0.380691080 C23 C 0.164399840 0.233758470 0.806289310 C24 C 0.159556960 0.099417720 0.842696650 C25 C 1.036438750 0.166909550 0.559189970 C26 C 1.041282690 0.301268030 0.522788760 N1 N 0.962608720 0.299719140 0.518145750 N2 N 0.954032740 0.062143050 0.582523270 N3 N 0.689916800 -0.289547240 0.404278290 N4 N 0.681322680 -0.527129160 0.468660750 N5 N 0.259848210 0.245654560 0.745366180 N6 N 0.251273950 0.008076820 0.809740840 O1 O 0.713704250 -0.454161730 0.334743730 O2 O 0.704826250 -0.700441010 0.401473910 O3 O 0.089742920 0.322254580 0.829577790 O4 O 0.080871010 0.076001980 0.896319030 O5 O 1.100390310 0.154509490 0.566709280 O6 O 1.109263060 0.400815590 0.499986300 H1 H 0.640743090 0.175339710 0.531512560 H2 H 0.809439030 0.295161330 0.509556440 H3 H 0.793722620 -0.140125970 0.627512880 H4 H 0.445504240 0.267199170 0.627236250 H5 H 0.625661990 -0.242365330 0.644701990 H6 H 0.668222710 -0.009965920 0.450600350 H7 H 0.429796300 -0.168098370 0.745188280 H8 H 0.652485760 -0.445263110 0.568558920 H9 H 0.261849390 0.334719290 0.721964660 H10 H 0.246889600 -0.079977440 0.834337310 H11 H 0.678291550 -0.616880050 0.492179590 H12 H 0.693276390 -0.202166670 0.379801610 H13 H 0.966823100 0.388974810 0.494035900 H14 H 0.951862590 -0.025740240 0.606404160 #END data_TH5_01618 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 32.739 _cell_length_b 7.5336 _cell_length_c 29.2027 _cell_angle_alpha 90.0 _cell_angle_beta 125.8276 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.064507900 1.026978080 0.650574880 C2 C -0.021843340 1.485165600 0.553885590 C3 C 0.140418080 0.938132140 0.648840570 C4 C 0.186820750 0.986542350 0.660124260 C5 C 0.051116450 1.347112950 0.635206120 C6 C 0.207364140 1.154281470 0.682719520 C7 C -0.042387750 1.317428960 0.531291030 C8 C 0.181525670 1.273787410 0.694053040 C9 C 0.073980930 1.058562500 0.707776300 C10 C -0.015891080 1.163782000 0.560974910 C11 C 0.102527280 1.337416960 0.692391810 C12 C 0.135747490 1.224934200 0.682787080 C13 C 0.075275600 0.991054210 0.789126350 C14 C 0.115167490 1.056890490 0.660152050 C15 C 0.064350910 0.941214010 0.736807930 C16 C 0.030535580 1.179072860 0.612570200 C17 C 0.025219570 1.499438670 0.606189160 C18 C 0.105453460 1.276870230 0.782019360 C19 C 0.094559760 1.226607470 0.730411760 C20 C 0.095815600 1.158796920 0.811720050 C21 C 0.098116880 1.097054720 0.896633060 C22 C 0.075614500 0.913302200 0.871881660 C23 C -0.118560290 1.451881390 0.446415360 C24 C -0.096052330 1.635632920 0.471164670 C25 C 0.282176940 1.089638260 0.683732360 C26 C 0.259670430 0.905891760 0.658975890 N1 N 0.213816490 0.871908450 0.649506370 N2 N 0.253611600 1.196842520 0.693275460 N3 N 0.066303590 0.877862190 0.820120430 N4 N 0.106090880 1.202808000 0.863886730 N5 N -0.089306850 1.309493590 0.479137270 N6 N -0.049511730 1.634421650 0.522908130 O1 O 0.066784500 0.807962080 0.896187560 O2 O 0.108042070 1.144787880 0.941563910 O3 O -0.158986800 1.434160390 0.401508130 O4 O -0.117723790 1.770999810 0.446873700 O5 O 0.322031970 1.136202480 0.694003060 O6 O 0.280771950 0.799376660 0.648615600 H1 H 0.048532670 0.896550720 0.633004760 H2 H 0.124845820 0.807957750 0.631350930 H3 H 0.197757990 1.403311690 0.711542840 H4 H -0.032130050 1.034571590 0.543108690 H5 H 0.118499080 1.467850490 0.709958510 H6 H 0.048456540 0.811051140 0.719692310 H7 H 0.040786050 1.629922970 0.623306380 H8 H 0.121358830 1.406411320 0.799883270 H9 H -0.104626380 1.189279330 0.462284190 H10 H -0.035157350 1.756464010 0.538686160 H11 H 0.120934270 1.323488880 0.880742880 H12 H 0.051475870 0.756286270 0.804341770 H13 H 0.199452630 0.750321780 0.633181270 H14 H 0.268921120 1.317506650 0.709589980 #END data_TH5_01619 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 12.3986 _cell_length_b 46.0314 _cell_length_c 22.1612 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.527342940 0.326225470 0.791883550 C2 C 0.585680760 0.235446830 0.758405720 C3 C 0.364183390 0.339644170 0.860324390 C4 C 0.314390380 0.337221880 0.916862640 C5 C 0.593084900 0.278126500 0.820898590 C6 C 0.363520620 0.321021090 0.962833790 C7 C 0.536554480 0.251647470 0.712433880 C8 C 0.462493280 0.307224940 0.952314170 C9 C 0.638863420 0.337733600 0.809019220 C10 C 0.515672750 0.281284320 0.720913600 C11 C 0.618269450 0.296242060 0.876962620 C12 C 0.511078470 0.309727140 0.896380050 C13 C 0.793808340 0.369122580 0.804990070 C14 C 0.461860470 0.325957710 0.850326200 C15 C 0.691109770 0.361396670 0.784034420 C16 C 0.543867440 0.294356330 0.774844290 C17 C 0.613981120 0.248865450 0.812906920 C18 C 0.789426900 0.328976910 0.876018930 C19 C 0.688084830 0.321502950 0.855072000 C20 C 0.842942280 0.352920780 0.850958030 C21 C 1.004947740 0.384519110 0.848961230 C22 C 0.951125210 0.402266840 0.798603790 C23 C 0.526645040 0.208413530 0.645860400 C24 C 0.580452650 0.190665500 0.696223540 C25 C 0.213794880 0.331866510 1.033563810 C26 C 0.159970480 0.349611950 0.983202560 N1 N 0.215944590 0.350576880 0.929316520 N2 N 0.311114950 0.319193370 1.018368660 N3 N 0.849980290 0.392769860 0.781369560 N4 N 0.945161750 0.361383820 0.870414880 N5 N 0.509772080 0.237410000 0.658963580 N6 N 0.604944810 0.206027800 0.748014990 O1 O 0.994634830 0.423025910 0.775895020 O2 O 1.093288630 0.390495470 0.868212950 O3 O 0.501119500 0.197636400 0.598295170 O4 O 0.599743580 0.165101310 0.690620240 O5 O 0.173409430 0.329264990 1.082836750 O6 O 0.074736510 0.361792350 0.990515690 H1 H 0.489141970 0.338822290 0.756136560 H2 H 0.325474140 0.352237990 0.825044540 H3 H 0.499844440 0.294735310 0.988206690 H4 H 0.477606150 0.293628500 0.685039230 H5 H 0.656470850 0.283643390 0.912706660 H6 H 0.653787790 0.374083210 0.748431380 H7 H 0.651980970 0.236127840 0.848205480 H8 H 0.828175600 0.316579180 0.911583840 H9 H 0.474252000 0.248826870 0.625351350 H10 H 0.640368900 0.194046280 0.780800810 H11 H 0.981667760 0.349892990 0.903584980 H12 H 0.815529040 0.404676520 0.748144410 H13 H 0.179480300 0.362347060 0.896557200 H14 H 0.345612610 0.307568270 1.052006420 #END data_TH5_01620 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.8248 _cell_length_b 21.5445 _cell_length_c 25.6631 _cell_angle_alpha 90.0 _cell_angle_beta 25.804 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.983599320 0.233100000 0.914543410 C2 C 1.263813330 0.049213490 0.812883100 C3 C 0.705990510 0.250154960 0.959228540 C4 C 0.493907600 0.234229440 1.028682680 C5 C 0.948206040 0.125087210 0.958716900 C6 C 0.339629830 0.189655930 1.119475960 C7 C 1.418093880 0.093786700 0.722090500 C8 C 0.397277180 0.160960050 1.140907510 C9 C 0.890063880 0.251196570 1.010506780 C10 C 1.336246740 0.154375520 0.750137120 C11 C 0.698077340 0.150606480 1.082575140 C12 C 0.606959510 0.176950680 1.071935480 C13 C 0.842046960 0.314386590 1.108676910 C14 C 0.761513710 0.221605690 0.980979700 C15 C 0.943402740 0.304813500 1.013774950 C16 C 1.102763260 0.169740720 0.867759980 C17 C 1.027519140 0.065180660 0.931821680 C18 C 0.634710340 0.215618440 1.195448140 C19 C 0.735513760 0.206541540 1.101462400 C20 C 0.687782990 0.269811590 1.199465830 C21 C 0.631047050 0.332862600 1.304912230 C22 C 0.800043470 0.381691560 1.205454570 C23 C 1.750654130 0.017666910 0.567521370 C24 C 1.581637060 -0.031163550 0.666980920 C25 C 0.056602710 0.200568600 1.172872280 C26 C 0.225617930 0.249393580 1.073405250 N1 N 0.429463630 0.261584860 1.010478060 N2 N 0.130608130 0.175239240 1.186355560 N3 N 0.889852740 0.367600660 1.116284500 N4 N 0.591027350 0.281250930 1.292153880 N5 N 1.651674030 0.075859230 0.605029210 N6 N 1.352819020 -0.010483570 0.780907710 O1 O 0.850060070 0.428943790 1.205774600 O2 O 0.540238430 0.339440120 1.388101800 O3 O 1.955346700 0.005700660 0.464058200 O4 O 1.645507280 -0.083813640 0.646378570 O5 O -0.127595510 0.185601240 1.234543380 O6 O 0.182244790 0.275099530 1.052198500 H1 H 1.103566470 0.267758340 0.843943460 H2 H 0.824182870 0.284719310 0.889166710 H3 H 0.276619920 0.126512880 1.211408880 H4 H 1.457128330 0.188529900 0.679181270 H5 H 0.578124850 0.115944890 1.153168700 H6 H 1.062599770 0.339610570 0.943945830 H7 H 0.909545700 0.030326750 1.001434450 H8 H 0.515075570 0.181403020 1.266179250 H9 H 1.765176230 0.107545640 0.538500920 H10 H 1.243490680 -0.043173900 0.845508290 H11 H 0.479301390 0.249482400 1.358369030 H12 H 1.000948930 0.400206620 1.051368100 H13 H 0.539117420 0.293849810 0.945217040 H14 H 0.017428740 0.143133760 1.252233350 #END data_TH5_01621 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 18.8756 _cell_length_b 19.7639 _cell_length_c 14.2646 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.237899780 0.275317540 0.554200710 C2 C 0.090719130 0.117030000 0.625353190 C3 C 0.237601800 0.383529870 0.658185820 C4 C 0.246448900 0.411679950 0.747579200 C5 C 0.198671810 0.179376260 0.649195010 C6 C 0.263249110 0.370008160 0.823931490 C7 C 0.073919710 0.158699490 0.548999440 C8 C 0.271217600 0.300142690 0.810970800 C9 C 0.307692270 0.237241820 0.541105310 C10 C 0.119935540 0.211014240 0.522769690 C11 C 0.268991510 0.198194190 0.695506900 C12 C 0.262390080 0.272778130 0.722507110 C13 C 0.414747200 0.202363220 0.463428380 C14 C 0.245560930 0.314525450 0.646016460 C15 C 0.352365370 0.240789860 0.464416630 C16 C 0.181841340 0.221122220 0.572704700 C17 C 0.153553330 0.127628730 0.675559250 C18 C 0.385980040 0.157397700 0.617193850 C19 C 0.324521960 0.195492560 0.617593990 C20 C 0.431545380 0.160687830 0.539777060 C21 C 0.542683780 0.122791910 0.463288720 C22 C 0.524280810 0.168443650 0.379650550 C23 C -0.038134990 0.096374510 0.520837100 C24 C -0.019734870 0.050730480 0.604486160 C25 C 0.264929560 0.468200090 0.932198720 C26 C 0.246519980 0.513849150 0.848558930 N1 N 0.239015390 0.480896060 0.763695200 N2 N 0.271558390 0.400172420 0.911600470 N3 N 0.461601560 0.204078430 0.387904810 N4 N 0.494140670 0.123344930 0.535802340 N5 N 0.010862300 0.146329430 0.501068790 N6 N 0.043407910 0.065606320 0.648970820 O1 O 0.562174060 0.172630930 0.311720670 O2 O 0.595914610 0.088955810 0.465045650 O3 O -0.091733140 0.088826770 0.475861030 O4 O -0.058007370 0.005160950 0.629207670 O5 O 0.272941390 0.490547620 1.010245670 O6 O 0.239186940 0.574227720 0.856924230 H1 H 0.224835490 0.307718900 0.494830200 H2 H 0.224602950 0.416235860 0.599547690 H3 H 0.284225320 0.268332000 0.870543550 H4 H 0.106432390 0.242985210 0.463555740 H5 H 0.282051250 0.165789700 0.754875890 H6 H 0.339854480 0.272890800 0.404956380 H7 H 0.166062060 0.095082330 0.734553530 H8 H 0.399475750 0.124975190 0.675937750 H9 H -0.001981780 0.176005750 0.445771020 H10 H 0.054824730 0.035104220 0.703953330 H11 H 0.506982580 0.093021260 0.590422900 H12 H 0.450177760 0.233938800 0.332252550 H13 H 0.226878580 0.511631400 0.709234290 H14 H 0.283693620 0.370724590 0.967410940 #END data_TH5_01622 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.6404 _cell_length_b 17.3647 _cell_length_c 9.4439 _cell_angle_alpha 90.0 _cell_angle_beta 117.6023 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.804157870 0.514379380 0.421076280 C2 C 0.855848290 0.604875020 0.057294940 C3 C 0.702561250 0.587480910 0.474273620 C4 C 0.626827610 0.614042490 0.413472440 C5 C 0.775594360 0.535125200 0.142908560 C6 C 0.573888430 0.599956840 0.253634170 C7 C 0.908788740 0.618958570 0.217131230 C8 C 0.596628110 0.559297090 0.154428980 C9 C 0.791910240 0.428563860 0.381128500 C10 C 0.894844130 0.590846150 0.340378510 C11 C 0.706183120 0.488311120 0.125260070 C12 C 0.671487440 0.533290440 0.215406620 C13 C 0.809339860 0.292162350 0.428633470 C14 C 0.724521880 0.547400210 0.375534690 C15 C 0.827022520 0.367985250 0.484608700 C16 C 0.828629470 0.549235690 0.303033860 C17 C 0.788906370 0.562662320 0.020531290 C18 C 0.721096720 0.339798380 0.164765110 C19 C 0.738877460 0.414452270 0.220999640 C20 C 0.756405080 0.278076160 0.268793420 C21 C 0.771886670 0.136819380 0.310283630 C22 C 0.829876530 0.152250240 0.485380120 C23 C 0.993999470 0.691500190 0.136363350 C24 C 0.936001070 0.676078120 -0.038733870 C25 C 0.470715890 0.668011330 0.285246300 C26 C 0.528710520 0.683446910 0.460339620 N1 N 0.601712180 0.654728390 0.507832880 N2 N 0.499161910 0.627444050 0.198204130 N3 N 0.843079220 0.229032200 0.527891870 N4 N 0.740538700 0.201745340 0.218255790 N5 N 0.974601710 0.661212800 0.248179070 N6 N 0.872052530 0.633925360 -0.061444590 O1 O 0.861470770 0.100627420 0.578597480 O2 O 0.755158950 0.072341240 0.257634250 O3 O 1.052305250 0.727591980 0.172802510 O4 O 0.945981990 0.699329330 -0.148173120 O5 O 0.405004910 0.689978570 0.228498720 O6 O 0.511319120 0.718280980 0.549464460 H1 H 0.845323460 0.525331950 0.545360890 H2 H 0.743091660 0.598689330 0.598181940 H3 H 0.555198090 0.548701830 0.030871920 H4 H 0.936194260 0.602072000 0.463714640 H5 H 0.665021410 0.477361150 0.000971650 H6 H 0.868080380 0.378261620 0.608561930 H7 H 0.748295810 0.552078490 -0.103595310 H8 H 0.680200670 0.328266450 0.041249900 H9 H 1.013364340 0.671841450 0.363035400 H10 H 0.834351360 0.624218260 -0.177435230 H11 H 0.702425730 0.190668970 0.103147670 H12 H 0.881425410 0.238300460 0.643630480 H13 H 0.639297030 0.665352110 0.623502800 H14 H 0.460285650 0.617717100 0.083031190 #END data_TH5_01623 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.28 _cell_length_b 16.3127 _cell_length_c 8.746 _cell_angle_alpha 93.1164 _cell_angle_beta 73.4019 _cell_angle_gamma 111.5372 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.390818600 0.168050710 0.472406540 C2 C 0.548251440 0.190198720 0.848036830 C3 C 0.212976300 0.027455890 0.482175010 C4 C 0.102243690 -0.024974380 0.566505620 C5 C 0.402232880 0.198314310 0.745137380 C6 C 0.050347170 -0.000420330 0.715434900 C7 C 0.600150480 0.165647930 0.699107970 C8 C 0.109130070 0.076587960 0.780191270 C9 C 0.381763960 0.258349500 0.463956220 C10 C 0.552522700 0.157437640 0.572610500 C11 C 0.294774120 0.213493590 0.748033250 C12 C 0.218393250 0.127950870 0.696162750 C13 C 0.403903170 0.394837550 0.341668020 C14 C 0.270382730 0.103353360 0.546962780 C15 C 0.418688710 0.313735360 0.328857000 C16 C 0.454224000 0.173717070 0.595940270 C17 C 0.448669500 0.206567910 0.870629970 C18 C 0.314854240 0.362874150 0.626869300 C19 C 0.329777400 0.282949940 0.613155590 C20 C 0.352014170 0.419394900 0.490597850 C21 C 0.372393970 0.561226260 0.371514880 C22 C 0.429239830 0.534326130 0.208369620 C23 C 0.753107160 0.156152610 0.798194770 C24 C 0.696247410 0.183039480 0.961347100 C25 C -0.125383580 -0.131562950 0.742571060 C26 C -0.068529490 -0.158464610 0.579430460 N1 N 0.040625390 -0.102105740 0.506653000 N2 N -0.059904990 -0.054542570 0.795150310 N3 N 0.439559780 0.453100530 0.209293020 N4 N 0.339046790 0.500673140 0.497793940 N5 N 0.699099470 0.150005740 0.682004030 N6 N 0.598569870 0.197571420 0.970494740 O1 O 0.462361420 0.581204040 0.088305150 O2 O 0.358138820 0.630507470 0.387363060 O3 O 0.838935330 0.141526400 0.774075190 O4 O 0.734696130 0.190802820 1.073159580 O5 O -0.220594620 -0.175004350 0.818820960 O6 O -0.116369130 -0.224323610 0.519769250 H1 H 0.431174660 0.148959310 0.356604070 H2 H 0.252374690 0.007859220 0.366975040 H3 H 0.068182980 0.095003000 0.895569160 H4 H 0.593368820 0.138392290 0.457799040 H5 H 0.254425070 0.232585310 0.863839950 H6 H 0.458958720 0.295353520 0.213005260 H7 H 0.409169360 0.225539600 0.986390660 H8 H 0.274790110 0.382512890 0.741594470 H9 H 0.737546320 0.132227110 0.575136720 H10 H 0.562054720 0.215244190 1.078724300 H11 H 0.301718070 0.519309650 0.604528320 H12 H 0.477185310 0.436274200 0.100936510 H13 H 0.076993390 -0.120694910 0.399246440 H14 H -0.098495070 -0.037664750 0.902828100 #END data_TH5_01624 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 10.8966 _cell_length_b 25.9109 _cell_length_c 38.0609 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.447308620 0.734792350 0.412936800 C2 C 0.257527980 0.594116920 0.438842250 C3 C 0.463982490 0.759265040 0.346785740 C4 C 0.402889780 0.771003970 0.315391440 C5 C 0.261509850 0.683409680 0.421589200 C6 C 0.274299810 0.771626540 0.314382740 C7 C 0.386116550 0.593494370 0.439852270 C8 C 0.206668320 0.760509290 0.344766920 C9 C 0.391330080 0.774047630 0.438274400 C10 C 0.452547380 0.638206450 0.431657710 C11 C 0.209324790 0.735943920 0.411070240 C12 C 0.267699800 0.748960790 0.375640860 C13 C 0.388826370 0.840650310 0.482296190 C14 C 0.396522250 0.748338130 0.376651560 C15 C 0.454391300 0.806755950 0.460602440 C16 C 0.390330930 0.682785790 0.422600180 C17 C 0.195229740 0.639452430 0.429637390 C18 C 0.197079770 0.807998340 0.458587280 C19 C 0.262507240 0.774670200 0.437265000 C20 C 0.260236780 0.841270660 0.481289500 C21 C 0.251638260 0.909955420 0.526615340 C22 C 0.392502540 0.909274540 0.527719030 C23 C 0.388029750 0.501426680 0.457691370 C24 C 0.247164280 0.502107300 0.456581790 C25 C 0.274845310 0.795003870 0.251187280 C26 C 0.415710750 0.794317790 0.252291630 N1 N 0.466457780 0.782294660 0.284543380 N2 N 0.217361800 0.783499830 0.282589030 N3 N 0.447859500 0.874410920 0.505275030 N4 N 0.198761810 0.875611130 0.503325840 N5 N 0.444273400 0.547549870 0.449145820 N6 N 0.195180240 0.548757000 0.447192360 O1 O 0.450163330 0.937338660 0.546915830 O2 O 0.191944940 0.938593060 0.544887990 O3 O 0.444964360 0.463141350 0.465503890 O4 O 0.186740410 0.464387480 0.463465640 O5 O 0.218924470 0.804915830 0.224650380 O6 O 0.477150190 0.803652970 0.226673940 H1 H 0.547296440 0.734307290 0.413721840 H2 H 0.563554530 0.758889060 0.347284880 H3 H 0.107156000 0.761094630 0.343703630 H4 H 0.552070690 0.637312630 0.432517890 H5 H 0.109336770 0.736425100 0.410286230 H6 H 0.553922880 0.806582340 0.461584410 H7 H 0.095668540 0.639523450 0.428936600 H8 H 0.097526160 0.808784500 0.458010990 H9 H 0.537104650 0.546510120 0.449990900 H10 H 0.102294760 0.548615830 0.446575960 H11 H 0.105887200 0.876502450 0.502889490 H12 H 0.540702270 0.874401590 0.506295670 H13 H 0.559359430 0.781987590 0.284864410 H14 H 0.124546040 0.784098000 0.281453800 #END data_TH5_01625 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.9731 _cell_length_b 21.1886 _cell_length_c 23.2695 _cell_angle_alpha 90.0 _cell_angle_beta 19.5654 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.358821270 0.424010570 0.081281380 C2 C 0.228239860 0.379782950 0.438943830 C3 C 0.356379770 0.334955450 0.007807990 C4 C 0.293288270 0.292416650 0.067170240 C5 C 0.206499380 0.405997410 0.370665220 C6 C 0.177609100 0.290555960 0.241984290 C7 C 0.343917990 0.381645680 0.264132410 C8 C 0.124901010 0.331230680 0.357619240 C9 C 0.303085150 0.486869980 0.148096200 C10 C 0.390910540 0.395795310 0.142123010 C11 C 0.144731910 0.420567000 0.404813460 C12 C 0.187801240 0.373066790 0.297943180 C13 C 0.291648380 0.595607520 0.135643770 C14 C 0.303689300 0.374931700 0.122812590 C15 C 0.355261290 0.541707610 0.054504850 C16 C 0.322386580 0.407862020 0.195537360 C17 C 0.159427970 0.392069160 0.491937160 C18 C 0.123785990 0.537987450 0.404315610 C19 C 0.187196980 0.485007020 0.323228080 C20 C 0.175970460 0.593748680 0.310459690 C21 C 0.158766750 0.705742010 0.305801160 C22 C 0.285487340 0.707778920 0.114299230 C23 C 0.371741760 0.354725210 0.326334550 C24 C 0.245019160 0.352678900 0.517835060 C25 C 0.161477530 0.205400870 0.192818350 C26 C 0.288200600 0.207435750 0.001318270 N1 N 0.342228750 0.251097380 -0.043267920 N2 N 0.118142890 0.247491930 0.295370540 N3 N 0.340058310 0.652072870 0.047282200 N4 N 0.115973020 0.648472560 0.385928800 N5 N 0.409182560 0.369114430 0.217211640 N6 N 0.185098870 0.365511560 0.555845540 O1 O 0.333449430 0.754909480 0.029161670 O2 O 0.101155470 0.751172030 0.380197670 O3 O 0.433738530 0.344432860 0.275693640 O4 O 0.201439870 0.340674100 0.626736500 O5 O 0.104310550 0.169415740 0.248852280 O6 O 0.336612480 0.173141470 -0.102191020 H1 H 0.448770380 0.425457910 -0.054647950 H2 H 0.445879890 0.336017440 -0.127774170 H3 H 0.035305930 0.329409220 0.492687140 H4 H 0.480558180 0.397114320 0.007114040 H5 H 0.054783780 0.419118970 0.540745950 H6 H 0.444756620 0.543647150 -0.080880060 H7 H 0.069979650 0.390509180 0.627577140 H8 H 0.034186490 0.537049210 0.539585080 H9 H 0.492861080 0.370288940 0.091427400 H10 H 0.101706540 0.363991130 0.682535200 H11 H 0.032362390 0.647850230 0.512083800 H12 H 0.423518890 0.654137240 -0.079038770 H13 H 0.425697600 0.251887400 -0.169872340 H14 H 0.034539470 0.245599160 0.421239770 #END data_TH5_01626 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 14.5853 _cell_length_b 22.3606 _cell_length_c 17.0264 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.050826500 0.776339390 0.777907210 C2 C -0.228058150 0.831290570 0.737239980 C3 C 0.155007300 0.847917180 0.858942090 C4 C 0.170156650 0.877981330 0.929974050 C5 C -0.108321170 0.791045210 0.818755090 C6 C 0.107733330 0.871768520 0.992042440 C7 C -0.165636890 0.837501520 0.675170840 C8 C 0.030094210 0.835486670 0.983142970 C9 C 0.040576430 0.711637340 0.805526790 C10 C -0.073987790 0.820321790 0.685177530 C11 C -0.064702440 0.764841370 0.892777610 C12 C 0.015666060 0.805976380 0.912837490 C13 C 0.068258760 0.605601200 0.807747470 C14 C 0.078203200 0.812199460 0.850657470 C15 C 0.085516920 0.662175940 0.775591070 C16 C -0.045786370 0.797268690 0.756574490 C17 C -0.198899110 0.807891890 0.809382930 C18 C -0.039400740 0.649742070 0.899785420 C19 C -0.021962300 0.705412610 0.867705580 C20 C 0.005831070 0.599387330 0.869811920 C21 C 0.031451270 0.489799530 0.875011740 C22 C 0.099835650 0.496606280 0.807020900 C23 C -0.286143270 0.879264140 0.588235620 C24 C -0.354522440 0.872465350 0.656233140 C25 C 0.199581190 0.939298690 1.076696830 C26 C 0.267959670 0.946108300 1.008700970 N1 N 0.246442410 0.914532580 0.941410970 N2 N 0.125519580 0.902498650 1.061645560 N3 N 0.111692670 0.554303370 0.779772430 N4 N -0.009241920 0.542265990 0.899998690 N5 N -0.197635480 0.860985670 0.604439800 N6 N -0.318555610 0.848949320 0.724673550 O1 O 0.140127770 0.454312390 0.779620910 O2 O 0.014784170 0.441836680 0.904264500 O3 O -0.308650450 0.899211200 0.525233950 O4 O -0.433995270 0.886754940 0.649885370 O5 O 0.210238710 0.964482050 1.138745780 O6 O 0.335580960 0.976969880 1.014097200 H1 H 0.099363220 0.781170010 0.729643170 H2 H 0.203754560 0.853027800 0.811260300 H3 H -0.017805030 0.830981430 1.031555100 H4 H -0.026217880 0.825317110 0.636754550 H5 H -0.113244680 0.760012100 0.941037820 H6 H 0.133970530 0.666498040 0.727556260 H7 H -0.247773370 0.803266840 0.857054910 H8 H -0.087600070 0.644443750 0.947839310 H9 H -0.153352390 0.865734540 0.559077290 H10 H -0.364423560 0.844731950 0.768958210 H11 H -0.054135820 0.537076200 0.944834460 H12 H 0.156952430 0.558087290 0.734964010 H13 H 0.292122770 0.919462340 0.897110710 H14 H 0.081050660 0.898450470 1.106992060 #END data_TH5_01627 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 15.5299 _cell_length_b 20.9653 _cell_length_c 21.1193 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.210631850 0.963949880 0.434371390 C2 C 0.480075060 0.919018350 0.416768480 C3 C 0.110315050 0.932913360 0.340577520 C4 C 0.076922390 0.884435710 0.302064530 C5 C 0.332605430 0.890218830 0.436666750 C6 C 0.101911840 0.820945380 0.311846480 C7 C 0.455087100 0.982508620 0.406988750 C8 C 0.160321910 0.805866650 0.360150240 C9 C 0.188209530 0.939567470 0.500561550 C10 C 0.368208660 0.999795280 0.412120650 C11 C 0.256881430 0.846447460 0.452475120 C12 C 0.192968650 0.854006680 0.397940890 C13 C 0.131823830 0.943899550 0.606558010 C14 C 0.167932660 0.917611600 0.388142060 C15 C 0.147758000 0.973463510 0.548218210 C16 C 0.307571790 0.953823550 0.426867840 C17 C 0.418212320 0.872745680 0.431692170 C18 C 0.197770420 0.846420380 0.567795500 C19 C 0.213246880 0.875963010 0.510362400 C20 C 0.156818300 0.880410980 0.616341950 C21 C 0.099858820 0.881902610 0.726054390 C22 C 0.072481250 0.951452360 0.715337260 C23 C 0.605929750 1.015168990 0.386034070 C24 C 0.633302530 0.945615780 0.396741780 C25 C 0.009289820 0.783779480 0.223565000 C26 C -0.018079790 0.853331420 0.212846060 N1 N 0.018678440 0.897253730 0.253463480 N2 N 0.067087200 0.774264520 0.272411390 N3 N 0.091272450 0.975892800 0.656161040 N4 N 0.139693580 0.852906550 0.675114700 N5 N 0.518787350 1.026952930 0.392236920 N6 N 0.567193450 0.903965030 0.411187060 O1 O 0.037067970 0.982291440 0.755983960 O2 O 0.087240340 0.854795890 0.775625470 O3 O 0.657305910 1.056378320 0.373121710 O4 O 0.707481920 0.928876880 0.392742660 O5 O -0.018027410 0.740713520 0.191373180 O6 O -0.068192900 0.868212610 0.171719690 H1 H 0.191202860 1.013318690 0.426765840 H2 H 0.090549450 0.981908860 0.332610330 H3 H 0.179248270 0.756566010 0.367324990 H4 H 0.349544320 1.049075940 0.404456220 H5 H 0.276317090 0.797080020 0.460080250 H6 H 0.128149860 1.022630910 0.541132300 H7 H 0.438236170 0.823730010 0.439173950 H8 H 0.216860500 0.797293710 0.575857460 H9 H 0.501719040 1.072992300 0.385045860 H10 H 0.586212860 0.858306020 0.418115900 H11 H 0.157365200 0.807087400 0.682881640 H12 H 0.072855120 1.021770650 0.649799780 H13 H 0.000039490 0.942883720 0.245822760 H14 H 0.084531120 0.728196720 0.278902510 #END data_TH5_01628 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 19.4144 _cell_length_b 7.4362 _cell_length_c 18.1202 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.273329160 0.428662850 0.010923310 C2 C 0.133066850 0.622222310 0.176923070 C3 C 0.220322590 0.290291120 -0.108163720 C4 C 0.178413610 0.314750530 -0.170316260 C5 C 0.192668190 0.649681070 0.061090170 C6 C 0.146340150 0.480936760 -0.182671910 C7 C 0.165141540 0.456040610 0.189280460 C8 C 0.156140390 0.622835100 -0.132886860 C9 C 0.324632050 0.583358730 0.002873410 C10 C 0.211262450 0.386626630 0.137063710 C11 C 0.213969940 0.736226810 -0.011942480 C12 C 0.197583580 0.597536700 -0.071684300 C13 C 0.435503130 0.727283790 -0.001913810 C14 C 0.229716140 0.431051170 -0.059307160 C15 C 0.395635980 0.571607520 0.006677040 C16 C 0.224799680 0.483196940 0.073468890 C17 C 0.147079120 0.719173380 0.112336320 C18 C 0.331457100 0.904154120 -0.018038720 C19 C 0.292500850 0.749847330 -0.009501870 C20 C 0.403430180 0.893471930 -0.014264250 C21 C 0.516211030 1.049598810 -0.019785370 C22 C 0.551345460 0.867547820 -0.006253340 C23 C 0.105218240 0.419977580 0.309265450 C24 C 0.070076270 0.602017900 0.295725110 C25 C 0.091940860 0.368817040 -0.297664160 C26 C 0.127071760 0.186761920 -0.284125780 N1 N 0.167221680 0.177337520 -0.221271960 N2 N 0.105089910 0.499261070 -0.245206170 N3 N 0.507230800 0.722919060 0.001431330 N4 N 0.445100380 1.044851660 -0.022490500 N5 N 0.149682850 0.364210960 0.254286990 N6 N 0.087554570 0.686134150 0.230352250 O1 O 0.613182590 0.852908650 -0.002649740 O2 O 0.548777660 1.186621660 -0.027468450 O3 O 0.094488410 0.332541260 0.364209850 O4 O 0.030062380 0.666233930 0.339384110 O5 O 0.055460590 0.395068820 -0.350531070 O6 O 0.119854710 0.061331030 -0.325709320 H1 H 0.298268560 0.299442020 0.020532720 H2 H 0.244916630 0.161111270 -0.099111320 H3 H 0.131074750 0.750943030 -0.142962090 H4 H 0.235815330 0.257854440 0.147162170 H5 H 0.189028300 0.865447080 -0.021546440 H6 H 0.420974540 0.443621420 0.016215680 H7 H 0.121977200 0.847694870 0.103305700 H8 H 0.307139430 1.033464250 -0.027620160 H9 H 0.172453010 0.244028270 0.263978640 H10 H 0.063996390 0.805956780 0.222193110 H11 H 0.422674760 1.165813570 -0.031444440 H12 H 0.531126530 0.603864070 0.010323920 H13 H 0.190034610 0.056548990 -0.213079340 H14 H 0.081586440 0.618494490 -0.254863730 #END data_TH5_01629 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 21.5086 _cell_length_b 9.5492 _cell_length_c 14.9826 _cell_angle_alpha 90.0 _cell_angle_beta 96.5979 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.784253800 0.560413990 0.878238930 C2 C 0.619303240 0.302630820 0.835517260 C3 C 0.886733090 0.443568530 0.952362210 C4 C 0.932001950 0.339018890 0.948042010 C5 C 0.719116920 0.381135440 0.797107550 C6 C 0.927294110 0.245588710 0.875412020 C7 C 0.624009440 0.396063190 0.908144830 C8 C 0.877311590 0.256607780 0.807027930 C9 C 0.785381000 0.633840070 0.787779730 C10 C 0.676697490 0.482454640 0.925165390 C11 C 0.775540030 0.387500860 0.743821390 C12 C 0.832837320 0.360098270 0.811822730 C13 C 0.790701990 0.826944550 0.685842350 C14 C 0.837554390 0.453699110 0.884583100 C15 C 0.790374480 0.776293500 0.773562750 C16 C 0.723832490 0.474734390 0.869867650 C17 C 0.667279160 0.295489970 0.779829790 C18 C 0.780947040 0.589341010 0.628226780 C19 C 0.780662300 0.540241950 0.715017620 C20 C 0.785989760 0.733516630 0.613211640 C21 C 0.791261270 0.928187320 0.504740260 C22 C 0.796421040 1.030534010 0.584303830 C23 C 0.521336720 0.319536870 0.951124220 C24 C 0.516183790 0.217174670 0.871567420 C25 C 1.024418040 0.122979700 0.937438880 C26 C 1.029572480 0.225322010 1.017005890 N1 N 0.982494140 0.324198620 1.014557060 N2 N 0.973374120 0.143209900 0.873864090 N3 N 0.795632720 0.969492830 0.667791980 N4 N 0.786502000 0.788508940 0.527095070 N5 N 0.575180600 0.399661100 0.961780240 N6 N 0.566061410 0.218679150 0.821086410 O1 O 0.800837190 1.155392510 0.574086830 O2 O 0.791389990 0.967777650 0.428240220 O3 O 0.480992060 0.328749520 1.000573250 O4 O 0.471549920 0.141094440 0.854742060 O5 O 1.062457730 0.031536420 0.931349790 O6 O 1.071903030 0.219134930 1.077211740 H1 H 0.787912770 0.633063020 0.934713670 H2 H 0.890813310 0.515368720 1.008876390 H3 H 0.874101720 0.183753140 0.751098300 H4 H 0.679881730 0.554416290 0.981565850 H5 H 0.771876380 0.314849090 0.687347940 H6 H 0.794046760 0.849506420 0.829317960 H7 H 0.663174650 0.222804990 0.723782110 H8 H 0.777322780 0.517906730 0.571533620 H9 H 0.577917340 0.466616590 1.014478510 H10 H 0.562003920 0.150685520 0.768894610 H11 H 0.783137530 0.722321630 0.473970980 H12 H 0.799066090 1.038241490 0.719565290 H13 H 0.986514670 0.390894340 1.067433420 H14 H 0.970600000 0.074977490 0.821838920 #END data_TH5_01630 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 10.841 _cell_length_b 21.9039 _cell_length_c 16.421 _cell_angle_alpha 90.0 _cell_angle_beta 41.222 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.537797120 0.148182100 0.792130670 C2 C 0.552954100 0.298966220 0.616557230 C3 C 0.274519440 0.148163610 1.032425560 C4 C 0.082219480 0.148165490 1.144722270 C5 C 0.426575300 0.203860090 0.727696040 C6 C -0.047563600 0.148165850 1.145140640 C7 C 0.682740980 0.298965300 0.616134370 C8 C 0.014817440 0.148166230 1.033263090 C9 C 0.556657450 0.092519510 0.727218700 C10 C 0.684036330 0.251010040 0.671965550 C11 C 0.297606640 0.148183370 0.792903720 C12 C 0.204860350 0.148166980 0.922850270 C13 C 0.682897290 -0.002564950 0.615998980 C14 C 0.334877970 0.148165380 0.922431200 C15 C 0.684138290 0.045379730 0.671873690 C16 C 0.556593610 0.203859770 0.727275220 C17 C 0.424323700 0.251011330 0.672809190 C18 C 0.424454590 0.045382950 0.672697790 C19 C 0.426644530 0.092520690 0.727633390 C20 C 0.553124100 -0.002562890 0.616409200 C21 C 0.677159230 -0.100575780 0.501800100 C22 C 0.819324620 -0.100576900 0.501346820 C23 C 0.819112300 0.396992460 0.501530120 C24 C 0.676922580 0.396996390 0.502003260 C25 C -0.314072370 0.148184630 1.374293180 C26 C -0.171899600 0.148189170 1.373834650 N1 N 0.013915940 0.148172190 1.258175900 N2 N -0.237492130 0.148174000 1.258987130 N3 N 0.808307180 -0.051179140 0.558944200 N4 N 0.556921370 -0.051173840 0.559734870 N5 N 0.808107780 0.347590310 0.559114930 N6 N 0.556704600 0.347589460 0.559924360 O1 O 0.932323750 -0.141047880 0.453820450 O2 O 0.671697460 -0.141051040 0.454670890 O3 O 0.932109980 0.437463600 0.454006390 O4 O 0.671442600 0.437474360 0.454887410 O5 O -0.480784440 0.148208030 1.469096150 O6 O -0.220162170 0.148222690 1.468255590 H1 H 0.638716150 0.148182620 0.791802350 H2 H 0.373822830 0.148161330 1.033124840 H3 H -0.086812010 0.148167780 1.034611240 H4 H 0.785083540 0.251448570 0.671129910 H5 H 0.196694210 0.148186850 0.793226220 H6 H 0.785178830 0.044940410 0.671044080 H7 H 0.324441420 0.251449010 0.672619380 H8 H 0.324579230 0.044947430 0.672501820 H9 H 0.902672650 0.348217510 0.558069270 H10 H 0.463811550 0.348219840 0.559498460 H11 H 0.464039390 -0.051804240 0.559299050 H12 H 0.902867450 -0.051808450 0.557902690 H13 H 0.105962310 0.148181350 1.259347230 H14 H -0.332888330 0.148176470 1.260764360 #END data_TH5_01631 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 17.5829 _cell_length_b 31.5313 _cell_length_c 12.2589 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.944744480 0.854311830 0.157541770 C2 C 0.885457730 0.973396860 0.306820210 C3 C 0.869000350 0.831679320 -0.015334970 C4 C 0.847673560 0.841052070 -0.122798790 C5 C 0.946388180 0.931763010 0.167547390 C6 C 0.873833070 0.878255150 -0.172915210 C7 C 0.859300430 0.936194330 0.356939100 C8 C 0.921344650 0.906124920 -0.115619250 C9 C 1.031455530 0.856454310 0.150429060 C10 C 0.876916910 0.896562700 0.311820920 C11 C 0.993158120 0.923164530 0.064791690 C12 C 0.942114040 0.896631250 -0.009583430 C13 C 1.160643520 0.833175440 0.174595720 C14 C 0.915908490 0.859360500 0.040622810 C15 C 1.082420290 0.826309510 0.187468860 C16 C 0.920182120 0.894493210 0.217755180 C17 C 0.929261430 0.971008410 0.211529950 C18 C 1.134767490 0.900755540 0.087196010 C19 C 1.057662940 0.893725360 0.100225680 C20 C 1.186803720 0.870379580 0.124486550 C21 C 1.321189760 0.848123550 0.147039890 C22 C 1.292532450 0.807368720 0.201935900 C23 C 0.795284230 0.977368390 0.502858870 C24 C 0.823932980 1.018123040 0.447949290 C25 C 0.804703530 0.861130650 -0.343700860 C26 C 0.776041910 0.820377780 -0.288797040 N1 N 0.800510960 0.814244590 -0.182840450 N2 N 0.851184070 0.886312230 -0.279922580 N3 N 1.214422510 0.803823690 0.210454080 N4 N 1.265098690 0.875894540 0.113388760 N5 N 0.815903570 0.940066020 0.451605910 N6 N 0.866579290 1.012132080 0.354524570 O1 O 1.335570890 0.780469840 0.235107550 O2 O 1.388101930 0.855174330 0.134459900 O3 O 0.757440660 0.978125790 0.585003990 O4 O 0.809949710 1.052834360 0.484339840 O5 O 0.787565480 0.870308880 -0.436093490 O6 O 0.735018440 0.795605420 -0.335443390 H1 H 0.924403710 0.825384300 0.196513590 H2 H 0.848437940 0.802795130 0.022707230 H3 H 0.941279060 0.934839940 -0.155166700 H4 H 0.856385370 0.867955780 0.351257970 H5 H 1.013496670 0.952093920 0.025826570 H6 H 1.062764040 0.797402080 0.226370400 H7 H 0.949232320 0.999999370 0.173376690 H8 H 1.155612850 0.929448680 0.048518910 H9 H 0.796614350 0.913476340 0.488722570 H10 H 0.885063740 1.039272890 0.319250380 H11 H 1.284846050 0.902605420 0.077358910 H12 H 1.196387570 0.776804310 0.246807490 H13 H 0.781158510 0.787260750 -0.147727080 H14 H 0.869619490 0.913056750 -0.317196030 #END data_TH5_01632 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.8321 _cell_length_b 10.5794 _cell_length_c 37.8541 _cell_angle_alpha 90.0 _cell_angle_beta 109.1249 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.489752860 1.386373600 0.406624340 C2 C 0.684621810 1.601303410 0.407773750 C3 C 0.409709840 1.285310040 0.343435260 C4 C 0.406886410 1.202208700 0.314181470 C5 C 0.619682140 1.405268010 0.407413990 C6 C 0.471312920 1.135025230 0.314593170 C7 C 0.620197190 1.668487310 0.407363410 C8 C 0.538630570 1.150875780 0.344258430 C9 C 0.519775910 1.300602910 0.440791160 C10 C 0.555174940 1.603298900 0.406975330 C11 C 0.608988730 1.262037450 0.407386420 C12 C 0.540923700 1.233089120 0.373016740 C13 C 0.524416340 1.202753950 0.498866190 C14 C 0.476380340 1.300392060 0.372604670 C15 C 0.489858540 1.285686980 0.469376080 C16 C 0.555140360 1.472573050 0.407001980 C17 C 0.684095180 1.468857960 0.407797290 C18 C 0.618782150 1.151261150 0.470202580 C19 C 0.584320630 1.233301050 0.441204540 C20 C 0.588845600 1.135577030 0.499279520 C21 C 0.596639070 1.031562940 0.559158110 C22 C 0.526061140 1.105155850 0.558706000 C23 C 0.684126220 1.873702300 0.407723470 C24 C 0.754699690 1.800104040 0.408169500 C25 C 0.402701040 1.030704570 0.254385380 C26 C 0.332125880 1.104309270 0.253932940 N1 N 0.341140750 1.183532470 0.284116520 N2 N 0.465943600 1.053390480 0.284913490 N3 N 0.496569100 1.184235630 0.528363910 N4 N 0.621380030 1.054107530 0.529165240 N5 N 0.623241580 1.800163920 0.407354990 N6 N 0.748042710 1.670020100 0.408153230 O1 O 0.498612040 1.094189330 0.583235640 O2 O 0.627981020 0.959269130 0.584060820 O3 O 0.682397740 1.987772250 0.407699140 O4 O 0.811764730 1.852856740 0.408512100 O5 O 0.402505560 0.958318880 0.229699800 O6 O 0.273133550 1.093256220 0.228868510 H1 H 0.439657850 1.438616120 0.406304760 H2 H 0.359516200 1.336862410 0.342848260 H3 H 0.588183390 1.098418520 0.344307530 H4 H 0.505601630 1.656209750 0.406658030 H5 H 0.659086830 1.209803690 0.407706320 H6 H 0.440004280 1.337239200 0.469323480 H7 H 0.734267840 1.417753260 0.408118320 H8 H 0.668679280 1.098810230 0.470790100 H9 H 0.577149370 1.849976570 0.407062770 H10 H 0.794995000 1.622799730 0.408450740 H11 H 0.667934840 1.004943800 0.529847800 H12 H 0.450076230 1.232105480 0.528451760 H13 H 0.294158370 1.231411860 0.283429090 H14 H 0.512007100 1.004227500 0.284822430 #END data_TH5_01633 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.0272 _cell_length_b 16.3511 _cell_length_c 18.3487 _cell_angle_alpha 90.0 _cell_angle_beta 66.0228 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.227255580 0.222664380 0.246688310 C2 C 0.211633730 0.484792030 0.230133240 C3 C 0.119390610 0.157729480 0.388203120 C4 C 0.004605180 0.146243250 0.458120320 C5 C 0.113126540 0.351020260 0.247157110 C6 C -0.115793900 0.181323000 0.465420820 C7 C 0.332033520 0.449713170 0.222829880 C8 C -0.121532480 0.227927620 0.402812920 C9 C 0.181864770 0.192966520 0.182815020 C10 C 0.342682190 0.364686600 0.227757190 C11 C 0.004431730 0.287588120 0.260199070 C12 C -0.007770770 0.238960390 0.334017140 C13 C 0.191532420 0.116840570 0.068399020 C14 C 0.112845340 0.203815810 0.326702830 C15 C 0.246862620 0.137683180 0.122442660 C16 C 0.233742900 0.315877910 0.239842510 C17 C 0.101752080 0.434882690 0.242370130 C18 C 0.005949160 0.207884630 0.137044670 C19 C 0.061250320 0.228111800 0.190126520 C20 C 0.071138700 0.151924130 0.075695540 C21 C 0.075461270 0.075091140 -0.041892910 C22 C 0.207349870 0.036660850 -0.049887650 C23 C 0.439216920 0.585960130 0.204922300 C24 C 0.307318320 0.624388850 0.212930330 C25 C -0.232991400 0.123640660 0.601234420 C26 C -0.101096310 0.085217620 0.593239390 N1 N 0.005739630 0.100362400 0.521888950 N2 N -0.227489350 0.168317610 0.536032030 N3 N 0.252944050 0.061464610 0.006480080 N4 N 0.019725670 0.129429280 0.020612860 N5 N 0.438756790 0.501686620 0.210707880 N6 N 0.205530090 0.569638580 0.224848390 O1 O 0.266448800 -0.011762200 -0.101918790 O2 O 0.024671210 0.058673730 -0.087254690 O3 O 0.536050120 0.626900790 0.194326200 O4 O 0.294258230 0.697345890 0.209015840 O5 O -0.333946240 0.115156700 0.660509270 O6 O -0.092161410 0.044728970 0.645856520 H1 H 0.320876320 0.195389030 0.241010290 H2 H 0.212093560 0.130306730 0.383155590 H3 H -0.215231710 0.254819020 0.409070450 H4 H 0.436337280 0.338148280 0.222027910 H5 H -0.089184300 0.314869400 0.265875700 H6 H 0.340105700 0.110174050 0.116267580 H7 H 0.009004210 0.462654170 0.247941730 H8 H -0.087202870 0.234693660 0.142165650 H9 H 0.526354690 0.477239940 0.205317600 H10 H 0.119234300 0.595855050 0.230012470 H11 H -0.067153230 0.154256380 0.025125690 H12 H 0.339954260 0.035629560 0.000449060 H13 H 0.091971140 0.074658810 0.517492900 H14 H -0.315149750 0.193269950 0.542177120 #END data_TH5_01634 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.0294 _cell_length_b 27.5845 _cell_length_c 12.2646 _cell_angle_alpha 90.0 _cell_angle_beta 88.5153 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.257510660 0.427409130 0.590205910 C2 C 0.502750680 0.394953100 0.536469140 C3 C 0.179035920 0.457219020 0.423690030 C4 C 0.152792760 0.447572240 0.318541960 C5 C 0.365444930 0.375849660 0.524176680 C6 C 0.172110690 0.403594230 0.267235280 C7 C 0.483433780 0.438929990 0.587778910 C8 C 0.217693860 0.369217780 0.321021510 C9 C 0.227036090 0.383229320 0.653523450 C10 C 0.404521800 0.451330480 0.607284010 C11 C 0.293263740 0.346018310 0.495252140 C12 C 0.243353770 0.379033490 0.424786020 C13 C 0.160999600 0.339604300 0.798861950 C14 C 0.223999580 0.423090590 0.476186300 C15 C 0.184636390 0.383593410 0.751231380 C16 C 0.346092850 0.419906550 0.575576790 C17 C 0.443176910 0.363328220 0.504610630 C18 C 0.223298810 0.295591920 0.648573170 C19 C 0.246391260 0.339171500 0.602126490 C20 C 0.180321840 0.295626170 0.747560100 C21 C 0.113150350 0.248601150 0.894961930 C22 C 0.091986110 0.296777260 0.951162870 C23 C 0.624062950 0.460674850 0.602873160 C24 C 0.645224080 0.412501260 0.546655470 C25 C 0.099636210 0.426777440 0.102324660 C26 C 0.078479500 0.474955290 0.158525930 N1 N 0.107333750 0.480718120 0.262003410 N2 N 0.144756100 0.395527290 0.162614140 N3 N 0.118174610 0.337927770 0.897230500 N4 N 0.155607420 0.252735440 0.797852950 N5 N 0.544592220 0.469282920 0.618081240 N6 N 0.582011870 0.384092000 0.518696230 O1 O 0.055055580 0.298294000 1.036452570 O2 O 0.093840030 0.209982580 0.933420120 O3 O 0.673696410 0.488851400 0.631524950 O4 O 0.712486890 0.400545790 0.528458580 O5 O 0.078161780 0.417153190 0.011818010 O6 O 0.039385380 0.505471920 0.114838250 H1 H 0.242491410 0.461605110 0.630102110 H2 H 0.163751850 0.491374840 0.462682830 H3 H 0.232321140 0.335287580 0.280577650 H4 H 0.390200970 0.485462160 0.647056590 H5 H 0.308289150 0.311823010 0.455357280 H6 H 0.169374770 0.417436680 0.791614010 H7 H 0.458763400 0.329371980 0.464951950 H8 H 0.237953430 0.261347370 0.609529800 H9 H 0.531551480 0.501165350 0.655219400 H10 H 0.596869080 0.352461420 0.481721390 H11 H 0.169119460 0.220688470 0.761767280 H12 H 0.103788720 0.369396870 0.935244980 H13 H 0.092921660 0.512641620 0.298002300 H14 H 0.158235870 0.363932880 0.124516630 #END data_TH5_01635 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 10.8863 _cell_length_b 13.1833 _cell_length_c 19.9508 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.441941540 0.384595390 0.891240800 C2 C 0.629765060 0.495599490 1.066403560 C3 C 0.203041770 0.392316440 0.891230570 C4 C 0.097087030 0.452335210 0.895395870 C5 C 0.520463060 0.520388150 0.962908540 C6 C 0.107295370 0.557679670 0.903161030 C7 C 0.619561280 0.390255880 1.058637850 C8 C 0.223468750 0.603115000 0.906771090 C9 C 0.511245710 0.435296140 0.833638840 C10 C 0.559332330 0.349977960 1.002562550 C11 C 0.460835530 0.579558120 0.905612600 C12 C 0.327566350 0.543313420 0.902620340 C13 C 0.622272440 0.445614850 0.729618360 C14 C 0.317339530 0.437778760 0.894839770 C15 C 0.561181100 0.387733700 0.778186040 C16 C 0.510238040 0.414854190 0.955129450 C17 C 0.579753570 0.560780180 1.018101850 C18 C 0.581621130 0.598528800 0.793726980 C19 C 0.521476910 0.540830830 0.841418930 C20 C 0.632488780 0.550957960 0.737385310 C21 C 0.747396440 0.566525800 0.630524590 C22 C 0.736208710 0.451126470 0.622017450 C23 C 0.731774670 0.359773410 1.164948050 C24 C 0.742942810 0.475174940 1.173458400 C25 C -0.119258700 0.577610730 0.904117980 C26 C -0.130441370 0.462208880 0.895616930 N1 N -0.020308650 0.410366460 0.892045510 N2 N -0.000534520 0.614432640 0.907088900 N3 N 0.674244290 0.401480700 0.672793460 N4 N 0.694038870 0.605545810 0.687840660 N5 N 0.670667250 0.328270500 1.107917150 N6 N 0.690442950 0.532334700 1.122957470 O1 O 0.778799820 0.407408370 0.574196900 O2 O 0.799288770 0.618949690 0.589785750 O3 O 0.773671190 0.301190850 1.205448550 O4 O 0.794130250 0.512736790 1.221053030 O5 O -0.208348920 0.631834010 0.907920500 O6 O -0.228848360 0.420285360 0.892343790 H1 H 0.434006800 0.302682180 0.885203700 H2 H 0.194125660 0.310835660 0.885219870 H3 H 0.230356130 0.684729130 0.912786060 H4 H 0.551933360 0.268316390 0.997029050 H5 H 0.468776000 0.661470210 0.911654070 H6 H 0.553783640 0.306233550 0.771694660 H7 H 0.588161160 0.642214240 1.024588920 H8 H 0.590042290 0.680122880 0.799261240 H9 H 0.664026910 0.252034580 1.102992540 H10 H 0.698530690 0.608243960 1.129250700 H11 H 0.702147200 0.681686080 0.692758150 H12 H 0.667610570 0.325475710 0.666497780 H13 H -0.029140490 0.334388120 0.886451970 H14 H 0.005375570 0.690600680 0.912702410 #END data_TH5_01636 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 56.1522 _cell_length_b 9.4532 _cell_length_c 23.3897 _cell_angle_alpha 90.0 _cell_angle_beta 43.8185 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.395595760 0.626454090 0.056992120 C2 C 0.326627910 0.346086750 0.087589490 C3 C 0.431190170 0.521408280 0.079475950 C4 C 0.455462150 0.421482090 0.055603720 C5 C 0.383028810 0.437360120 0.010542970 C6 C 0.469792890 0.326410580 -0.008566600 C7 C 0.312296860 0.441160280 0.151758320 C8 C 0.459865860 0.331163010 -0.048929900 C9 C 0.414827500 0.700335630 -0.024877050 C10 C 0.333556340 0.534812440 0.145058550 C11 C 0.422117460 0.450503190 -0.061768570 C12 C 0.435893090 0.430119860 -0.024974720 C13 C 0.437296760 0.895405170 -0.118260110 C14 C 0.421536970 0.525365080 0.039310480 C15 C 0.418801270 0.844584170 -0.039084090 C16 C 0.368672050 0.532603280 0.074828540 C17 C 0.362233920 0.344563610 0.016650120 C18 C 0.447474330 0.654346510 -0.167488900 C19 C 0.429183160 0.605092910 -0.089163110 C20 C 0.451625490 0.800335390 -0.182429180 C21 C 0.475459980 0.996955650 -0.281690350 C22 C 0.459762410 1.101100650 -0.211395130 C23 C 0.253488020 0.351548280 0.234172140 C24 C 0.269187650 0.247388490 0.163880030 C25 C 0.505425160 0.214852850 0.005241750 C26 C 0.489724300 0.318992790 0.075542330 N1 N 0.466082550 0.412951370 0.094037800 N2 N 0.493842780 0.228783110 -0.030267620 N3 N 0.442063830 1.039728230 -0.135905840 N4 N 0.469819590 0.855563510 -0.260210210 N5 N 0.276752220 0.438998120 0.221187990 N6 N 0.304512950 0.254836780 0.096881480 O1 O 0.462781710 1.227545290 -0.221835300 O2 O 0.491562150 1.036635300 -0.350697020 O3 O 0.222947240 0.356073790 0.296213750 O4 O 0.251727270 0.165123910 0.167363580 O5 O 0.526389010 0.127254930 -0.017061250 O6 O 0.497604530 0.318148270 0.111815060 H1 H 0.384451790 0.700379180 0.106889640 H2 H 0.420253590 0.594528890 0.129224010 H3 H 0.471115100 0.257087440 -0.098528010 H4 H 0.322202820 0.607985810 0.195088430 H5 H 0.433258880 0.376574770 -0.111662920 H6 H 0.407812630 0.919077130 0.010160240 H7 H 0.373067710 0.270549200 -0.032670620 H8 H 0.458669240 0.581650190 -0.217592040 H9 H 0.266029980 0.507054110 0.268034430 H10 H 0.314489260 0.185573680 0.051052940 H11 H 0.480317150 0.788203970 -0.307168570 H12 H 0.431863190 1.109674980 -0.090184210 H13 H 0.455954770 0.480903210 0.140493970 H14 H 0.504415570 0.159436930 -0.076496490 #END data_TH5_01637 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.4272 _cell_length_b 37.0034 _cell_length_c 17.1462 _cell_angle_alpha 90.0 _cell_angle_beta 43.7977 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.007377950 0.148328300 0.704562570 C2 C -0.069835430 0.062797290 0.897339090 C3 C 0.049948500 0.214029140 0.743932990 C4 C 0.190362940 0.238662700 0.745641620 C5 C 0.181490670 0.106656440 0.747735500 C6 C 0.415512630 0.227445620 0.714512880 C7 C -0.294982640 0.074013110 0.928465820 C8 C 0.500478440 0.191583100 0.681646450 C9 C 0.217728640 0.134123740 0.583738090 C10 C -0.281055870 0.101748240 0.868627260 C11 C 0.424064770 0.127568230 0.646952950 C12 C 0.360727040 0.167447310 0.680204830 C13 C 0.413999940 0.117973450 0.399880240 C14 C 0.135173320 0.178684850 0.711387630 C15 C 0.202446200 0.131727000 0.508154320 C16 C -0.044064260 0.117893230 0.778919990 C17 C 0.169485130 0.079303720 0.806338430 C18 C 0.652966120 0.109277520 0.445867460 C19 C 0.443282810 0.122885040 0.552553750 C20 C 0.639142510 0.106754000 0.368753370 C21 C 0.852000050 0.089585780 0.177778620 C22 C 0.605362370 0.101875000 0.211878150 C23 C -0.564573370 0.029323130 1.084116160 C24 C -0.317934310 0.017038710 1.050024170 C25 C 0.482893800 0.288741860 0.748397080 C26 C 0.236239080 0.301028970 0.782506050 N1 N 0.112961550 0.274587480 0.777766760 N2 N 0.549104170 0.252858560 0.717468310 N3 N 0.408746370 0.114978810 0.320480030 N4 N 0.844877650 0.093243720 0.260184250 N5 N -0.528871270 0.056839450 1.019525140 N6 N -0.092727820 0.035110690 0.959222460 O1 O 0.586077490 0.100124580 0.147839520 O2 O 1.038207300 0.077603170 0.085325370 O3 O -0.774188220 0.015763200 1.161965210 O4 O -0.322072480 -0.006752540 1.099478650 O5 O 0.608986590 0.309152000 0.748823800 O6 O 0.156819650 0.331675010 0.811361360 H1 H -0.167694660 0.157049440 0.728768330 H2 H -0.124083290 0.222988720 0.768184220 H3 H 0.675018400 0.183176130 0.657709710 H4 H -0.456503860 0.110229290 0.893414480 H5 H 0.599126520 0.118844940 0.622753320 H6 H 0.029063540 0.140337800 0.531403670 H7 H 0.342619320 0.070418060 0.782929000 H8 H 0.828152150 0.100517620 0.420926400 H9 H -0.693117770 0.064647410 1.042989340 H10 H 0.068197570 0.026722100 0.937735780 H11 H 1.008765530 0.085036420 0.236485920 H12 H 0.247455300 0.122971240 0.341742300 H13 H -0.049283600 0.283083920 0.800489530 H14 H 0.712051360 0.245156120 0.695220660 #END data_TH5_01638 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 45.0667 _cell_length_b 8.9492 _cell_length_c 22.4308 _cell_angle_alpha 90.0 _cell_angle_beta 132.8969 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.121356500 0.792872820 0.732554900 C2 C 0.224026050 0.992725170 0.960398720 C3 C 0.051802010 0.927198600 0.647984810 C4 C 0.028892160 1.056805030 0.607087250 C5 C 0.175272400 0.979176060 0.814216780 C6 C 0.046682900 1.181809000 0.604350030 C7 C 0.206236660 0.867719290 0.963136870 C8 C 0.087402310 1.177338820 0.642509510 C9 C 0.137302110 0.760103780 0.691733090 C10 C 0.172740210 0.798261960 0.890798770 C11 C 0.154282610 1.024219690 0.727490170 C12 C 0.109794100 1.048974030 0.682743310 C13 C 0.151666490 0.613583120 0.623993920 C14 C 0.091970950 0.923743070 0.685484060 C15 C 0.135526200 0.624956550 0.659518010 C16 C 0.157450150 0.853946390 0.816959570 C17 C 0.208339040 1.048408270 0.885319730 C18 C 0.171129990 0.875086300 0.654048180 C19 C 0.155126460 0.885331990 0.688993370 C20 C 0.169459750 0.738583030 0.621261470 C21 C 0.185094500 0.593409940 0.551302150 C22 C 0.165604030 0.456476520 0.554298060 C23 C 0.255664250 0.875814690 1.113948110 C24 C 0.275149830 1.012764060 1.110948310 C25 C -0.017501430 1.324832200 0.523433120 C26 C -0.036989570 1.187899070 0.526437290 N1 N -0.011701040 1.066210200 0.568297150 N2 N 0.022761990 1.308361010 0.562995730 N3 N 0.150664710 0.480043080 0.590642870 N4 N 0.185134360 0.722185590 0.585352600 N5 N 0.222835640 0.816131660 1.039157480 N6 N 0.257298300 1.058276410 1.033853760 O1 O 0.163592120 0.337026160 0.526715210 O2 O 0.199313680 0.588046800 0.521210620 O3 O 0.268310290 0.824561780 1.177415970 O4 O 0.304026590 1.075618560 1.171916130 O5 O -0.036233310 1.438481720 0.488843670 O6 O -0.071956600 1.187469740 0.494357850 H1 H 0.107523910 0.695672160 0.734685260 H2 H 0.037739330 0.831042630 0.649740660 H3 H 0.100883720 1.274718730 0.640030800 H4 H 0.159193030 0.701559360 0.893591790 H5 H 0.168117570 1.121420230 0.725366380 H6 H 0.121818300 0.527517740 0.661321410 H7 H 0.222335980 1.145235910 0.883874010 H8 H 0.184970550 0.971174610 0.651622350 H9 H 0.210313120 0.725946610 1.042102170 H10 H 0.270466280 1.148640920 1.032842710 H11 H 0.198076830 0.811482070 0.582926770 H12 H 0.137913420 0.388801740 0.592172650 H13 H -0.024964800 0.976830200 0.569764750 H14 H 0.035190940 1.399514320 0.560501350 #END data_TH5_01639 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 18.0424 _cell_length_b 18.0424 _cell_length_c 18.0424 _cell_angle_alpha 108.6106 _cell_angle_beta 108.6106 _cell_angle_gamma 108.6106 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.192431440 0.351916110 0.852090260 C2 C 0.400842000 0.617268220 1.038613950 C3 C 0.218660360 0.222244840 0.866263480 C4 C 0.235918220 0.180897200 0.918806730 C5 C 0.277808680 0.482019270 0.998139280 C6 C 0.245272850 0.216601500 1.004560710 C7 C 0.391486170 0.581566200 0.952860130 C8 C 0.237382140 0.293692060 1.037861980 C9 C 0.109791740 0.356650460 0.853585680 C10 C 0.324762990 0.495481480 0.889489460 C11 C 0.209744960 0.417995850 1.010796920 C12 C 0.220347780 0.334078960 0.985559250 C13 C -0.038153460 0.338898930 0.794036790 C14 C 0.210974470 0.298309080 0.899649600 C15 C 0.031768080 0.329994010 0.781181720 C16 C 0.268437110 0.446251710 0.912231010 C17 C 0.343483820 0.566925410 1.061090240 C18 C 0.050488970 0.401447960 0.952777380 C19 C 0.119163940 0.392422370 0.939494900 C20 C -0.028797390 0.374608710 0.879790550 C21 C -0.180859430 0.357972800 0.822422480 C22 C -0.191107450 0.318857210 0.728483170 C23 C 0.517856810 0.719315210 0.990561650 C24 C 0.528111180 0.758423030 1.084505300 C25 C 0.271448710 0.097261730 1.028330480 C26 C 0.261208080 0.058153100 0.934392760 N1 N 0.244293220 0.104127610 0.888383500 N2 N 0.262416070 0.173292090 1.054501100 N3 N -0.118180810 0.313073890 0.723370010 N4 N -0.100055230 0.382252360 0.889488420 N5 N 0.450010710 0.634002900 0.933412330 N6 N 0.468129360 0.703165400 1.099526480 O1 O -0.258349240 0.294994000 0.663974250 O2 O -0.239568780 0.366682450 0.836173810 O3 O 0.565942610 0.760610250 0.968682550 O4 O 0.584746770 0.832295520 1.140896270 O5 O 0.286363630 0.063586630 1.075596060 O6 O 0.267600160 -0.008099780 0.903398640 H1 H 0.185158350 0.324155690 0.785410560 H2 H 0.211530830 0.194063800 0.799967630 H3 H 0.244740320 0.320790800 1.104333200 H4 H 0.318089350 0.468466240 0.823294030 H5 H 0.217023100 0.445762560 1.077478230 H6 H 0.023844330 0.302268850 0.714524340 H7 H 0.351290880 0.595187850 1.127659210 H8 H 0.057051210 0.429010710 1.018885970 H9 H 0.444066070 0.609117760 0.871753520 H10 H 0.475700770 0.729840440 1.161721340 H11 H -0.094281320 0.407917700 0.951018490 H12 H -0.125915280 0.287175000 0.661049720 H13 H 0.237716680 0.077573550 0.826589350 H14 H 0.269339940 0.198297680 1.116554460 #END data_TH5_01640 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 24.8698 _cell_length_b 24.8698 _cell_length_c 22.4367 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.308729860 0.121527420 0.562631660 C2 C 0.469716490 0.089926060 0.501397050 C3 C 0.244435860 0.039655790 0.574568640 C4 C 0.234139720 -0.009811030 0.602203070 C5 C 0.401248400 0.090901120 0.577113930 C6 C 0.270896670 -0.030868630 0.643419740 C7 C 0.432960820 0.110985280 0.460180900 C8 C 0.317988810 -0.002482340 0.657043660 C9 C 0.317554820 0.158365290 0.616285570 C10 C 0.380021890 0.122026150 0.477710130 C11 C 0.376757170 0.082555880 0.638911600 C12 C 0.327837080 0.046310210 0.629562280 C13 C 0.306019810 0.236553260 0.678088540 C14 C 0.291013150 0.067406410 0.588272000 C15 C 0.293454780 0.207657140 0.626314840 C16 C 0.364425830 0.111997160 0.535823030 C17 C 0.453573760 0.079885850 0.560187660 C18 C 0.367010550 0.165523920 0.708787620 C19 C 0.354379750 0.137270760 0.657575990 C20 C 0.342779370 0.215497880 0.719303290 C21 C 0.332605180 0.295102690 0.784939710 C22 C 0.292338130 0.318168860 0.739789670 C23 C 0.501819790 0.110977090 0.380207430 C24 C 0.542083430 0.087902570 0.425357250 C25 C 0.214000770 -0.111455970 0.659695010 C26 C 0.173737060 -0.088390110 0.614540090 N1 N 0.187825040 -0.039415840 0.589988760 N2 N 0.259028420 -0.080208000 0.669830240 N3 N 0.282880760 0.286403600 0.690354960 N4 N 0.354091180 0.245616950 0.770192980 N5 N 0.450761180 0.120344270 0.402175400 N6 N 0.521963080 0.079554300 0.482017760 O1 O 0.270640980 0.361063830 0.747271630 O2 O 0.344447510 0.318776500 0.830041390 O3 O 0.514206390 0.120176920 0.329191930 O4 O 0.588012770 0.077872170 0.411955570 O5 O 0.206563270 -0.153932390 0.684400450 O6 O 0.132757010 -0.111652130 0.601620700 H1 H 0.280149810 0.137901940 0.530581980 H2 H 0.215719360 0.055602100 0.542727990 H3 H 0.346180880 -0.019139410 0.689012820 H4 H 0.351883950 0.138322030 0.445454960 H5 H 0.405340390 0.066181710 0.670958020 H6 H 0.264945570 0.224316390 0.594694410 H7 H 0.482343230 0.063581330 0.591745530 H8 H 0.395413910 0.149585020 0.740976190 H9 H 0.424672500 0.135547630 0.371911690 H10 H 0.548958070 0.064338500 0.511280620 H11 H 0.380557830 0.230929410 0.800366460 H12 H 0.256261860 0.302128590 0.660999560 H13 H 0.160908500 -0.024725110 0.560310220 H14 H 0.285195030 -0.095927560 0.699684660 #END data_TH5_01641 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.7788 _cell_length_b 35.6798 _cell_length_c 12.3374 _cell_angle_alpha 90.0 _cell_angle_beta 144.7869 _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 0.059672760 0.598042060 0.480170620 C2 C 0.651438920 0.535352570 0.907870460 C3 C -0.164867580 0.600299920 0.497847650 C4 C -0.173868850 0.610236070 0.601209550 C5 C 0.438991990 0.589830000 0.797907780 C6 C 0.004839070 0.626832910 0.778783900 C7 C 0.472736040 0.518756130 0.730296570 C8 C 0.192736760 0.633509870 0.853184180 C9 C 0.125396680 0.635069470 0.474280550 C10 C 0.276081250 0.537910200 0.585886640 C11 C 0.390412550 0.628757760 0.808811290 C12 C 0.200248260 0.623614650 0.750229420 C13 C 0.108281290 0.686301200 0.335620510 C14 C 0.021215750 0.606988500 0.572332460 C15 C 0.027544480 0.652169070 0.316740680 C16 C 0.259964340 0.573203260 0.620014040 C17 C 0.633683730 0.571121460 0.941227300 C18 C 0.385157130 0.685378100 0.672072090 C19 C 0.304432880 0.651695840 0.652176750 C20 C 0.286997510 0.702896900 0.513195120 C21 C 0.277704350 0.756483490 0.378577410 C22 C 0.081933130 0.738302920 0.184052980 C23 C 0.683372490 0.461828260 0.835321540 C24 C 0.879132060 0.480007770 1.029854620 C25 C -0.187864190 0.630946790 0.816884470 C26 C -0.383625850 0.612762810 0.622364870 N1 N -0.357420090 0.604108230 0.532694660 N2 N -0.011238310 0.636257930 0.876681470 N3 N 0.015706190 0.704710150 0.181439740 N4 N 0.361911790 0.736857750 0.525429970 N5 N 0.497702740 0.483134330 0.703395130 N6 N 0.843878920 0.515285120 1.047374300 O1 O -0.006969400 0.752529050 0.043938250 O2 O 0.351876300 0.785859100 0.400517660 O3 O 0.692329890 0.431078180 0.801145380 O4 O 1.051174370 0.464401760 1.157755670 O5 O -0.189386530 0.639883490 0.910170860 O6 O -0.548236950 0.606546260 0.553597920 H1 H -0.079281830 0.585136330 0.342094530 H2 H -0.304107390 0.587468210 0.360515980 H3 H 0.330177380 0.646371780 0.990779420 H4 H 0.138722600 0.524811230 0.448933630 H5 H 0.529377080 0.641661180 0.946891870 H6 H -0.110881130 0.639557950 0.178639210 H7 H 0.773002630 0.583718650 1.079194790 H8 H 0.523425790 0.698460440 0.808896020 H9 H 0.370064260 0.470789800 0.575888720 H10 H 0.974330460 0.526909460 1.176336610 H11 H 0.490847890 0.749182540 0.652741050 H12 H -0.113455270 0.693063850 0.052289150 H13 H -0.487753330 0.592139340 0.404665500 H14 H 0.116519190 0.648263230 1.005106800 #END data_TH5_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 12.2204 _cell_length_b 19.301 _cell_length_c 28.9436 _cell_angle_alpha 90.0 _cell_angle_beta 60.0183 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.166285770 0.542530360 0.317869660 C2 C 0.158104000 0.638569800 0.453813820 C3 C -0.025861420 0.465887150 0.335255220 C4 C -0.156276350 0.461641850 0.354964110 C5 C 0.094699390 0.630923290 0.387547730 C6 C -0.232447410 0.520464140 0.376608590 C7 C 0.234278170 0.579749590 0.432168750 C8 C -0.178283920 0.583592500 0.378568290 C9 C 0.204035200 0.602102530 0.277958990 C10 C 0.240467930 0.546423820 0.387911940 C11 C 0.025315430 0.651394060 0.357927870 C12 C -0.049489420 0.587324150 0.359030160 C13 C 0.323707390 0.661277500 0.194105710 C14 C 0.026819690 0.528395850 0.337345570 C15 C 0.301451910 0.602023980 0.225564180 C16 C 0.171008790 0.571995740 0.365864230 C17 C 0.088038630 0.664129380 0.431225050 C18 C 0.149042090 0.719731830 0.268876150 C19 C 0.127729680 0.661032380 0.299642930 C20 C 0.247542890 0.720101500 0.215750760 C21 C 0.367322370 0.783847000 0.130329220 C22 C 0.450760190 0.719408700 0.106618560 C23 C 0.303221820 0.584887680 0.499454530 C24 C 0.219765790 0.649320060 0.523169260 C25 C -0.424749190 0.454403280 0.395797040 C26 C -0.341307910 0.389964410 0.372090210 N1 N -0.214162600 0.399921540 0.353825320 N2 N -0.361717140 0.513867640 0.395754510 N3 N 0.420615150 0.663940870 0.141082270 N4 N 0.273075870 0.777892720 0.183012760 N5 N 0.302351870 0.556124860 0.455916950 N6 N 0.154801280 0.670070920 0.497843420 O1 O 0.536480610 0.717730580 0.061043420 O2 O 0.383515790 0.835848280 0.104504970 O3 O 0.364965110 0.561333500 0.517781450 O4 O 0.211967260 0.679441150 0.561257470 O5 O -0.537416270 0.452805080 0.413183030 O6 O -0.384458770 0.334678020 0.369730140 H1 H 0.225516470 0.496792520 0.301039930 H2 H 0.032261190 0.420045540 0.318579540 H3 H -0.238092090 0.628818980 0.395405490 H4 H 0.299723760 0.500924390 0.371462760 H5 H -0.033911660 0.697132570 0.374760300 H6 H 0.360962930 0.556759890 0.208422400 H7 H 0.029367520 0.709700240 0.448284820 H8 H 0.090634650 0.765540560 0.285246080 H9 H 0.357783590 0.513701460 0.440723350 H10 H 0.100208700 0.712596730 0.513913360 H11 H 0.218864800 0.820762310 0.198086570 H12 H 0.476415700 0.621855750 0.124896990 H13 H -0.160373130 0.356998780 0.338319280 H14 H -0.417937840 0.555901100 0.411503180 #END data_TH5_01643 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.8913 _cell_length_b 16.2924 _cell_length_c 17.4675 _cell_angle_alpha 90.0 _cell_angle_beta 112.4308 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.732085750 0.527790960 0.201603040 C2 C 0.700759520 0.277239990 0.268129050 C3 C 0.856034610 0.625591920 0.318553260 C4 C 0.962145960 0.642770710 0.379070660 C5 C 0.801699400 0.387513880 0.236197370 C6 C 1.052341850 0.589691140 0.390204270 C7 C 0.610562330 0.330317700 0.256992830 C8 C 1.036519930 0.519376170 0.340834020 C9 C 0.758615640 0.519037210 0.123844170 C10 C 0.616272030 0.412514020 0.235314900 C11 C 0.899011980 0.429554720 0.222208170 C12 C 0.931513410 0.502882730 0.281252370 C13 C 0.738599710 0.542509870 -0.017064080 C14 C 0.841155020 0.556059140 0.270097500 C15 C 0.703590970 0.557218210 0.048420770 C16 C 0.711340410 0.440688170 0.225042950 C17 C 0.796763820 0.306300070 0.257597760 C18 C 0.884066620 0.450998050 0.070695230 C19 C 0.848972030 0.465859280 0.134996480 C20 C 0.828790010 0.489426200 -0.005932970 C21 C 0.812387840 0.511144000 -0.150651840 C22 C 0.713585610 0.569292590 -0.162846370 C23 C 0.502283230 0.219128520 0.289368260 C24 C 0.601096280 0.160985000 0.301575240 C25 C 1.181269890 0.676574410 0.503069490 C26 C 1.082461430 0.734717530 0.490877400 N1 N 0.981697010 0.711994490 0.429569110 N2 N 1.156418490 0.609171790 0.451137800 N3 N 0.686063880 0.579408870 -0.094326110 N4 N 0.860773470 0.476575230 -0.072764250 N5 N 0.516733250 0.298783580 0.268106330 N6 N 0.691452900 0.195963220 0.289671490 O1 O 0.663875960 0.603525640 -0.227904280 O2 O 0.845003630 0.496944470 -0.205545580 O3 O 0.418183620 0.196388940 0.297860900 O4 O 0.599326440 0.089807290 0.320247760 O5 O 1.273881520 0.689262830 0.554548410 O6 O 1.092749310 0.795842720 0.532204410 H1 H 0.661949990 0.569062390 0.192945110 H2 H 0.786770840 0.667081830 0.310434400 H3 H 1.106897660 0.478685880 0.349955850 H4 H 0.545986080 0.453094570 0.226844190 H5 H 0.969142870 0.388278210 0.230866880 H6 H 0.633681170 0.598419110 0.039155320 H7 H 0.866119770 0.264702490 0.266362010 H8 H 0.953790290 0.410012670 0.078663020 H9 H 0.450929130 0.336382030 0.260272100 H10 H 0.755922280 0.156905220 0.297927110 H11 H 0.925773260 0.438400750 -0.065659120 H12 H 0.620795800 0.617893420 -0.103300070 H13 H 0.917361240 0.750893330 0.422260010 H14 H 1.222353150 0.571415590 0.459902810 #END data_TH5_01644 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 18.6748 _cell_length_b 18.6748 _cell_length_c 18.6748 _cell_angle_alpha 108.5624 _cell_angle_beta 108.5624 _cell_angle_gamma 108.5624 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.955065830 0.282342550 0.395997240 C2 C 0.991293810 0.061289940 0.300639990 C3 C 1.087662920 0.431741450 0.471845800 C4 C 1.152560460 0.489593570 0.466325630 C5 C 0.973572800 0.180866610 0.292066950 C6 C 1.158248120 0.467521120 0.389958560 C7 C 0.985603240 0.083359710 0.377004750 C8 C 1.099045970 0.387572680 0.319032870 C9 C 0.875065000 0.262974840 0.320637180 C10 C 0.973819220 0.154712700 0.410942040 C11 C 0.965591930 0.241491570 0.254663210 C12 C 1.035198460 0.330857020 0.325034750 C13 C 0.734268730 0.245854680 0.247198650 C14 C 1.029499480 0.352970060 0.401539350 C15 C 0.802420610 0.265526660 0.322417720 C16 C 0.967874000 0.202977690 0.368570840 C17 C 0.985204700 0.110547770 0.258128140 C18 C 0.813796590 0.221349850 0.169602930 C19 C 0.880761170 0.240859280 0.244130950 C20 C 0.739953280 0.223776420 0.170830310 C21 C 0.595095990 0.205106070 0.091560660 C22 C 0.588867600 0.229288860 0.175218280 C23 C 1.003584400 -0.038876470 0.389405780 C24 C 1.009826190 -0.063048860 0.305754140 C25 C 1.285378520 0.607306740 0.453173050 C26 C 1.279151890 0.631483490 0.536832380 N1 N 1.212815350 0.569793490 0.535270040 N2 N 1.223834470 0.527036070 0.387337510 N3 N 0.659618590 0.247457430 0.245471780 N4 N 0.670629290 0.204685310 0.097534090 N5 N 0.992000370 0.032554650 0.417134780 N6 N 1.003016190 -0.010201930 0.269202280 O1 O 0.526344690 0.232084320 0.178837970 O2 O 0.537768450 0.187769540 0.025488270 O3 O 1.008510430 -0.079721140 0.427861840 O4 O 1.019962970 -0.124025720 0.274523280 O5 O 1.340368730 0.655380380 0.445937880 O6 O 1.328959710 0.699696280 0.599299690 H1 H 0.950642270 0.299503190 0.455377570 H2 H 1.083824800 0.449457860 0.531259620 H3 H 1.104016900 0.371115230 0.260216100 H4 H 0.969498700 0.171247900 0.470097730 H5 H 0.970015600 0.224325200 0.195282900 H6 H 0.797371940 0.282538930 0.381197490 H7 H 0.989687670 0.092909750 0.199050300 H8 H 0.817548540 0.204178840 0.110147440 H9 H 0.988004380 0.047698440 0.472334780 H10 H 1.007245470 -0.026928380 0.214114160 H11 H 0.673802500 0.188632530 0.041900380 H12 H 0.654577860 0.263281270 0.300132300 H13 H 1.209531630 0.586633340 0.590850990 H14 H 1.228760150 0.512002450 0.332621830 #END data_TH5_01645 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.2885 _cell_length_b 15.6852 _cell_length_c 21.8661 _cell_angle_alpha 90.0 _cell_angle_beta 90.2828 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.112845260 0.067613510 0.284264430 C2 C 0.143409760 -0.129644920 0.148523930 C3 C -0.038301390 0.049533810 0.366216890 C4 C -0.081349350 0.000347970 0.413809600 C5 C 0.170254750 -0.073693540 0.249905320 C6 C -0.030083480 -0.075731820 0.431318360 C7 C 0.092147730 -0.053565030 0.131014150 C8 C 0.064281720 -0.102706580 0.401251550 C9 C 0.230058860 0.081000770 0.305939620 C10 C 0.079998730 0.012762660 0.173362130 C11 C 0.207724070 -0.073189070 0.316667380 C12 C 0.106218800 -0.053777940 0.354325410 C13 C 0.393180700 0.158967270 0.330275120 C14 C 0.054861480 0.022440260 0.336785830 C15 C 0.285291260 0.157697850 0.309250020 C16 C 0.118897720 0.002523180 0.232364470 C17 C 0.182580900 -0.139479570 0.208400280 C18 C 0.387880810 0.005460170 0.344279220 C19 C 0.281419420 0.004783150 0.323478000 C20 C 0.444449600 0.082887460 0.347779850 C21 C 0.614984590 0.159692940 0.373689980 C22 C 0.558822930 0.243034710 0.354512190 C23 C 0.062098740 -0.107670970 0.025688320 C24 C 0.118246110 -0.191017730 0.044871370 C25 C -0.168106180 -0.102077680 0.511519890 C26 C -0.224270800 -0.018738560 0.492336350 N1 N -0.175041330 0.024731850 0.444972580 N2 N -0.075734090 -0.122645770 0.478888940 N3 N 0.452531840 0.234512880 0.334506700 N4 N 0.551848650 0.087134190 0.368413780 N5 N 0.054426000 -0.046558520 0.070984330 N6 N 0.153735860 -0.193932410 0.104901430 O1 O 0.604837740 0.310964530 0.356875050 O2 O 0.707781130 0.158192050 0.392040140 O3 O 0.027324660 -0.096788220 -0.025449990 O4 O 0.130237980 -0.249577280 0.009717380 O5 O -0.202729040 -0.146185710 0.552270810 O6 O -0.305692840 0.006581910 0.517100550 H1 H 0.072983430 0.126770730 0.270648540 H2 H -0.078611740 0.108327610 0.353019020 H3 H 0.103337780 -0.161702750 0.415159180 H4 H 0.040189290 0.071397870 0.159341150 H5 H 0.247585470 -0.132348530 0.330278610 H6 H 0.246354220 0.216951300 0.295811350 H7 H 0.222144420 -0.198630780 0.221486850 H8 H 0.428319660 -0.053075060 0.357940860 H9 H 0.017234940 0.008012370 0.057668400 H10 H 0.190573760 -0.249243850 0.116876300 H11 H 0.589951080 0.032712250 0.381218620 H12 H 0.416592290 0.289969000 0.322022750 H13 H -0.212974570 0.079518780 0.432833180 H14 H -0.039619840 -0.177733040 0.492042120 #END data_TH5_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,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 37.7587 _cell_length_b 16.8453 _cell_length_c 10.8219 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.917338170 0.172209840 0.446783750 C2 C 0.816344740 0.170632620 0.631414960 C3 C 0.951362740 0.306438490 0.437056280 C4 C 0.967226260 0.369047410 0.501894580 C5 C 0.880048420 0.171636230 0.631531770 C6 C 0.967225890 0.369044690 0.631429210 C7 C 0.816344780 0.170632460 0.501881650 C8 C 0.951361060 0.306434490 0.696260700 C9 C 0.936202740 0.100105620 0.501761810 C10 C 0.848466310 0.171140750 0.437044250 C11 C 0.917336970 0.172204520 0.686515800 C12 C 0.935762780 0.244879350 0.631539430 C13 C 0.968423380 -0.023080780 0.501871410 C14 C 0.935763820 0.244881290 0.501770670 C15 C 0.952177270 0.039037130 0.437041380 C16 C 0.880048550 0.171638030 0.501764300 C17 C 0.848466160 0.171139300 0.696252370 C18 C 0.952173380 0.039026000 0.696242750 C19 C 0.936201340 0.100100950 0.631530850 C20 C 0.968421000 -0.023086950 0.631405370 C21 C 1.001636280 -0.150058280 0.637580750 C22 C 1.001637770 -0.150052960 0.495681820 C23 C 0.750679970 0.169580060 0.495698710 C24 C 0.750679870 0.169587650 0.637599410 C25 C 0.999647290 0.497044360 0.637619000 C26 C 0.999645180 0.497050380 0.495718680 N1 N 0.983308690 0.432534950 0.441202330 N2 N 0.983307500 0.432530850 0.692128200 N3 N 0.984897790 -0.086058500 0.441171310 N4 N 0.984891920 -0.086071850 0.692098290 N5 N 0.783774820 0.170119860 0.441187010 N6 N 0.783774710 0.170113060 0.692110020 O1 O 1.015352470 -0.202481810 0.436570710 O2 O 1.015355110 -0.202483980 0.696686340 O3 O 0.723566250 0.169132360 0.436588110 O4 O 0.723566200 0.169156190 0.696710110 O5 O 1.013026560 0.549905970 0.696733250 O6 O 1.013019520 0.549921070 0.436610420 H1 H 0.917337630 0.172210790 0.346061330 H2 H 0.951508870 0.307010810 0.336782890 H3 H 0.951505100 0.307005340 0.796534170 H4 H 0.848172830 0.171138790 0.336770820 H5 H 0.917334660 0.172202900 0.787238230 H6 H 0.952327440 0.038474790 0.336767730 H7 H 0.848172530 0.171131160 0.796525890 H8 H 0.952319340 0.038453670 0.796516340 H9 H 0.783353350 0.170109440 0.347646280 H10 H 0.783353540 0.170109100 0.785650760 H11 H 0.985105310 -0.086891010 0.785639160 H12 H 0.985110710 -0.086873510 0.347630450 H13 H 0.983512760 0.433366000 0.347661470 H14 H 0.983514890 0.433354270 0.785669170 #END data_TH5_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 11.4592 _cell_length_b 12.7023 _cell_length_c 24.5373 _cell_angle_alpha 90.0 _cell_angle_beta 62.1692 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.003076930 0.660393280 0.749982980 C2 C 0.048896930 0.784348430 0.902194090 C3 C -0.221074580 0.693376080 0.749964310 C4 C -0.312474760 0.766660950 0.749967430 C5 C 0.042079870 0.803460970 0.806189940 C6 C -0.287914770 0.874772940 0.749970060 C7 C 0.024341900 0.676236730 0.902190880 C8 C -0.171931210 0.909712980 0.749971510 C9 C 0.129886380 0.695151640 0.693795710 C10 C 0.008598630 0.631710420 0.853781670 C11 C 0.048531090 0.860477880 0.749988470 C12 C -0.082253940 0.836847920 0.749971060 C13 C 0.328749860 0.676229550 0.597813290 C14 C -0.106857100 0.728540510 0.749967160 C15 C 0.216191770 0.631709040 0.646209610 C16 C 0.017477250 0.695154340 0.806187330 C17 C 0.057738400 0.848051450 0.853787530 C18 C 0.265346380 0.848041070 0.646217400 C19 C 0.154494110 0.803458530 0.693799160 C20 C 0.353315560 0.784339610 0.597817620 C21 C 0.559437980 0.769897350 0.498879220 C22 C 0.532529770 0.651466730 0.498875590 C23 C 0.030248850 0.651471750 1.001143550 C24 C 0.057136190 0.769907230 1.001149980 C25 C -0.498730570 0.919126210 0.749989300 C26 C -0.525639890 0.800693510 0.749991390 N1 N -0.429126310 0.735442860 0.749973220 N2 N -0.381552160 0.944870400 0.749979440 N3 N 0.418899120 0.615847870 0.548738910 N4 N 0.466488990 0.825272810 0.548748650 N5 N 0.016332060 0.615857770 0.951273950 N6 N 0.063909980 0.825282600 0.951277500 O1 O 0.605952730 0.594039300 0.458021390 O2 O 0.655265480 0.811138400 0.458022760 O3 O 0.021987950 0.594038610 1.041995780 O4 O 0.071259600 0.811148240 1.042011190 O5 O -0.575071410 0.984644970 0.750014020 O6 O -0.624406300 0.767541540 0.750024250 H1 H -0.016018250 0.576327940 0.749981740 H2 H -0.241031090 0.609861020 0.749960270 H3 H -0.153868010 0.993578250 0.749974830 H4 H -0.010382770 0.547932790 0.854222600 H5 H 0.067627600 0.944542210 0.749993760 H6 H 0.198090630 0.547932320 0.645764370 H7 H 0.076784250 0.931653700 0.854231100 H8 H 0.285279120 0.931642400 0.645779520 H9 H -0.001348770 0.537659710 0.951905440 H10 H 0.081683080 0.903228880 0.951915480 H11 H 0.485543600 0.903217600 0.548113950 H12 H 0.402482430 0.537650520 0.548102020 H13 H -0.448234430 0.657623920 0.749980820 H14 H -0.365183500 1.023193700 0.749983570 #END data_TH5_01648 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.0399 _cell_length_b 15.4525 _cell_length_c 15.7731 _cell_angle_alpha 90.0 _cell_angle_beta 96.0073 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.805346130 0.726235560 0.591112630 C2 C 0.995197140 0.962625330 0.616171430 C3 C 0.802439930 0.630142410 0.726385160 C4 C 0.775851440 0.623078600 0.810497220 C5 C 0.833020380 0.876945980 0.635691800 C6 C 0.728705030 0.693561900 0.849738630 C7 C 1.042342260 0.892144150 0.576927560 C8 C 0.708101090 0.771183350 0.804910050 C9 C 0.693917780 0.755131110 0.544321970 C10 C 0.984188460 0.813629860 0.567111400 C11 C 0.718092490 0.856681040 0.663737000 C12 C 0.734601120 0.777600510 0.721918040 C13 C 0.537716040 0.753461500 0.435956780 C14 C 0.781830650 0.706989190 0.682605120 C15 C 0.640054160 0.719056490 0.470977060 C16 C 0.880251650 0.806336620 0.596378890 C17 C 0.889845880 0.954669890 0.645640270 C18 C 0.545717790 0.860101100 0.549493560 C19 C 0.646687510 0.825744030 0.583632230 C20 C 0.490572910 0.823948320 0.475194110 C21 C 0.327353430 0.825519800 0.365337440 C22 C 0.378998700 0.748306490 0.322352920 C23 C 1.211707470 0.977168490 0.554952400 C24 C 1.160065710 1.054376530 0.597950200 C25 C 0.720366600 0.610375750 0.983412270 C26 C 0.772022000 0.533166280 0.940426960 N1 N 0.794918950 0.547122320 0.857481870 N2 N 0.703591880 0.683658140 0.933498700 N3 N 0.479967580 0.719546920 0.362150000 N4 N 0.388646490 0.856092720 0.438156970 N5 N 1.147327990 0.902957090 0.548577690 N6 N 1.055997580 1.039490800 0.624591410 O1 O 0.334045970 0.715405310 0.258309910 O2 O 0.239365530 0.856935620 0.337113840 O3 O 1.302217200 0.981506490 0.528731210 O4 O 1.207556900 1.123035120 0.607561170 O5 O 0.696364020 0.606809110 1.055749100 O6 O 0.791066070 0.465276430 0.976954050 H1 H 0.842007270 0.671431240 0.560598280 H2 H 0.838905560 0.575193480 0.696595740 H3 H 0.671579560 0.825358500 0.835876760 H4 H 1.021432800 0.759463600 0.536645080 H5 H 0.681438210 0.911489390 0.694249890 H6 H 0.675829270 0.664483940 0.440103980 H7 H 0.854095280 1.009626750 0.675926210 H8 H 0.508505970 0.914658580 0.579367990 H9 H 1.182443750 0.852628600 0.520105840 H10 H 1.023025780 1.090953810 0.652804460 H11 H 0.353564880 0.906979470 0.465775270 H12 H 0.512980410 0.668638700 0.333093390 H13 H 0.828941240 0.495671870 0.829996340 H14 H 0.669510320 0.734000070 0.962685620 #END data_TH5_01649 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.1723 _cell_length_b 11.0634 _cell_length_c 18.5252 _cell_angle_alpha 90.0 _cell_angle_beta 88.3698 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.813708240 0.722571170 0.425492500 C2 C 0.763731290 0.494677420 0.241505390 C3 C 0.742176130 0.941719360 0.421844130 C4 C 0.656984180 1.016716560 0.416580030 C5 C 0.708153820 0.592712290 0.351588430 C6 C 0.560206020 0.965905820 0.409950950 C7 C 0.860509850 0.545483630 0.248135150 C8 C 0.548519080 0.840045170 0.408576790 C9 C 0.782823840 0.641807720 0.489367610 C10 C 0.880971100 0.620372870 0.306963100 C11 C 0.634599680 0.628533700 0.413223250 C12 C 0.633006550 0.766689710 0.413799120 C13 C 0.800161000 0.540612140 0.603281810 C14 C 0.729959390 0.817592330 0.420441660 C15 C 0.839812650 0.617049520 0.549157220 C16 C 0.805106520 0.643612870 0.358229420 C17 C 0.687309010 0.518702670 0.293697050 C18 C 0.646162370 0.515364500 0.535889580 C19 C 0.685872150 0.590901050 0.482725660 C20 C 0.703386330 0.489794370 0.596650910 C21 C 0.716722690 0.383118840 0.713762970 C22 C 0.822736710 0.438784070 0.721025560 C23 C 0.922334370 0.446786790 0.134981890 C24 C 0.816313080 0.391138710 0.127715550 C25 C 0.480459340 1.168781320 0.405638270 C26 C 0.586477240 1.224442470 0.412894360 N1 N 0.665067650 1.142353880 0.417706930 N2 N 0.477595380 1.043927390 0.404864190 N3 N 0.854415600 0.512710110 0.664632140 N4 N 0.666949940 0.414264800 0.651785600 N5 N 0.934227210 0.519144270 0.194955780 N6 N 0.746757120 0.420717260 0.182116360 O1 O 0.874312960 0.418919990 0.772538300 O2 O 0.679970700 0.316897220 0.759230980 O3 O 0.990123250 0.428201110 0.091160540 O4 O 0.795768990 0.326203430 0.077835970 O5 O 0.405277890 1.230366310 0.400944830 O6 O 0.599624600 1.332400960 0.414238800 H1 H 0.888961330 0.762077490 0.430646190 H2 H 0.816756740 0.981968910 0.426960330 H3 H 0.473266970 0.801630050 0.403425940 H4 H 0.956143290 0.659254100 0.311586750 H5 H 0.559349290 0.589022250 0.408064940 H6 H 0.914807160 0.655922400 0.554814710 H7 H 0.612648490 0.478916400 0.288059180 H8 H 0.571328910 0.475558920 0.531280270 H9 H 1.004483020 0.555179870 0.199016700 H10 H 0.677235710 0.383382950 0.176599750 H11 H 0.597179120 0.376901690 0.647754150 H12 H 0.924418470 0.548729670 0.670172920 H13 H 0.734472880 1.180366230 0.422457320 H14 H 0.407225660 1.008557110 0.400048940 #END data_TH5_01650 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.4744 _cell_length_b 18.3176 _cell_length_c 15.0319 _cell_angle_alpha 90.0 _cell_angle_beta 79.3098 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.101402060 0.249923100 0.242389310 C2 C 0.175712780 0.430216060 0.055822510 C3 C -0.137039580 0.249916550 0.360665620 C4 C -0.287532070 0.249925480 0.376803720 C5 C 0.062811350 0.316496440 0.107932930 C6 C -0.360882010 0.249924830 0.303936730 C7 C 0.249066550 0.430216020 0.128686650 C8 C -0.283816370 0.249917530 0.214855770 C9 C 0.136328890 0.183357830 0.180916680 C10 C 0.228884980 0.372875850 0.191468920 C11 C -0.034346750 0.249922640 0.107532480 C12 C -0.135302080 0.249911880 0.199535930 C13 C 0.249142710 0.069649840 0.128660540 C14 C -0.061819580 0.249911020 0.272534650 C15 C 0.228934130 0.126985640 0.191449020 C16 C 0.136294870 0.316497130 0.180930090 C17 C 0.082099900 0.372875250 0.045659870 C18 C 0.082172690 0.126987340 0.045634590 C19 C 0.062850700 0.183358140 0.107915740 C20 C 0.175801390 0.069651220 0.055790100 C21 C 0.288640150 -0.047558830 -0.001478000 C22 C 0.368986380 -0.047559000 0.078346620 C23 C 0.368901430 0.547428370 0.078370860 C24 C 0.288534040 0.547431890 -0.001445430 C25 C -0.596974380 0.249962000 0.408005010 C26 C -0.516622030 0.249968600 0.487827940 N1 N -0.368527840 0.249941310 0.464289730 N2 N -0.510617290 0.249941400 0.323137000 N3 N 0.341219810 0.011514420 0.136122870 N4 N 0.199150610 0.011518670 -0.005040120 N5 N 0.341126330 0.488358040 0.136152260 N6 N 0.199040290 0.488354950 -0.004999680 O1 O 0.450498670 -0.095956250 0.089384270 O2 O 0.303195770 -0.095962190 -0.056933460 O3 O 0.450428740 0.595820710 0.089400970 O4 O 0.303091220 0.595831420 -0.056906020 O5 O -0.726486830 0.249995570 0.419160500 O6 O -0.579189900 0.250015260 0.565486960 H1 H 0.158439940 0.249924570 0.299047170 H2 H -0.081297570 0.249914730 0.417552560 H3 H -0.341636710 0.249918620 0.158929820 H4 H 0.286185170 0.373401050 0.247635370 H5 H -0.091378730 0.249925970 0.050871870 H6 H 0.286228120 0.126461110 0.247618520 H7 H 0.025840790 0.373397750 -0.010988060 H8 H 0.025919600 0.126465680 -0.011016170 H9 H 0.394849370 0.489108780 0.188422570 H10 H 0.146811300 0.489107950 -0.057960850 H11 H 0.146931320 0.010764010 -0.058005880 H12 H 0.394938440 0.010762620 0.188395340 H13 H -0.317055290 0.249953150 0.517600790 H14 H -0.565082940 0.249943660 0.271209890 #END data_TH5_01651 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 18.3031 _cell_length_b 7.4949 _cell_length_c 19.2558 _cell_angle_alpha 90.0 _cell_angle_beta 89.6253 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.757784070 0.924784380 0.273947210 C2 C 0.922974950 1.108740520 0.130765660 C3 C 0.754903400 1.067935480 0.397082840 C4 C 0.747571030 1.223101650 0.437118790 C5 C 0.808697520 1.141258360 0.191860400 C6 C 0.736366100 1.388152590 0.404642400 C7 C 0.934179170 0.943688090 0.163239510 C8 C 0.732484100 1.398210620 0.332096220 C9 C 0.688154880 0.929549760 0.230581230 C10 C 0.882171000 0.877395690 0.210316470 C11 C 0.737047650 1.230246570 0.213841900 C12 C 0.739780470 1.244413830 0.292976700 C13 C 0.577327330 0.818143870 0.180004530 C14 C 0.751004180 1.079064060 0.325511890 C15 C 0.638813450 0.791785590 0.221748670 C16 C 0.819922660 0.975909650 0.224394320 C17 C 0.859749710 1.207678930 0.145332060 C18 C 0.616395330 1.122048410 0.156756030 C19 C 0.676930690 1.094896860 0.198043780 C20 C 0.566124590 0.983189400 0.147524110 C21 C 0.451359070 0.876087630 0.093878040 C22 C 0.463632600 0.695285240 0.129456930 C23 C 1.052491370 0.902425770 0.101772020 C24 C 1.040220700 1.083244420 0.066202510 C25 C 0.732324970 1.544355450 0.518163550 C26 C 0.744605410 1.363550250 0.553739830 N1 N 0.751079280 1.219332170 0.509411610 N2 N 0.729375140 1.539058870 0.446500830 N3 N 0.525919730 0.683773880 0.169381120 N4 N 0.504219930 1.003490130 0.106459520 N5 N 0.997851130 0.849801710 0.147204880 N6 N 0.976144110 1.169522500 0.084294060 O1 O 0.421578250 0.572491700 0.122763340 O2 O 0.399073120 0.903931930 0.057553600 O3 O 1.106230250 0.813308400 0.090561710 O4 O 1.083740570 1.144782320 0.025364930 O5 O 0.725782280 1.680926030 0.550857060 O6 O 0.748301490 1.349487820 0.616072950 H1 H 0.766497700 0.796443860 0.299198370 H2 H 0.763559080 0.940830140 0.422736930 H3 H 0.723796030 1.526640980 0.307470400 H4 H 0.891372010 0.749480180 0.235175100 H5 H 0.728338850 1.358584990 0.188587590 H6 H 0.646975450 0.663508500 0.246659380 H7 H 0.851601460 1.335295330 0.119909490 H8 H 0.607213750 1.249297620 0.131379110 H9 H 1.006696570 0.730393370 0.170248590 H10 H 0.968809670 1.288501530 0.060441110 H11 H 0.495393490 1.121938380 0.082671930 H12 H 0.533278060 0.563845320 0.192497080 H13 H 0.759159170 1.101101530 0.533603270 H14 H 0.721263620 1.659202980 0.423789330 #END data_TH5_01652 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 15.3103 _cell_length_b 9.5403 _cell_length_c 24.0731 _cell_angle_alpha 90.0 _cell_angle_beta 73.4312 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.717945100 0.645197680 0.399146450 C2 C 0.559001420 0.350926850 0.333127980 C3 C 0.796545080 0.553407790 0.474728270 C4 C 0.858389950 0.459216530 0.487458690 C5 C 0.701601050 0.450219190 0.336927690 C6 C 0.905437700 0.363309720 0.445403000 C7 C 0.511953230 0.446835410 0.375181720 C8 C 0.890687700 0.361491040 0.390573690 C9 C 0.776884220 0.716274560 0.344322770 C10 C 0.560285630 0.544949520 0.398167840 C11 C 0.805016120 0.467700800 0.321313040 C12 C 0.829525980 0.454815520 0.378373740 C13 C 0.843483750 0.907156250 0.281117320 C14 C 0.782394580 0.550897600 0.420505080 C15 C 0.786376460 0.858864770 0.334018880 C16 C 0.654468110 0.546299040 0.379058480 C17 C 0.654433150 0.353029560 0.314013490 C18 C 0.880512740 0.666954900 0.249861440 C19 C 0.824014720 0.620194800 0.302189880 C20 C 0.890526620 0.811250690 0.239059900 C21 C 0.961384830 1.003515910 0.171944520 C22 C 0.909848800 1.108576220 0.218015790 C23 C 0.362760820 0.348995460 0.373223840 C24 C 0.414301210 0.243921380 0.327158850 C25 C 0.985953390 0.264290020 0.512455060 C26 C 0.934408820 0.369344890 0.558526960 N1 N 0.875169490 0.457315880 0.541417310 N2 N 0.966306320 0.271529560 0.459950390 N3 N 0.855468950 1.049730210 0.268529190 N4 N 0.946595320 0.863946240 0.187056810 N5 N 0.417022500 0.440964290 0.392924800 N6 N 0.508160590 0.255184870 0.311457450 O1 O 0.916710180 1.233620040 0.210321210 O2 O 1.011193540 1.041033350 0.125872010 O3 O 0.280614570 0.350487300 0.390770260 O4 O 0.375095370 0.157862080 0.306332540 O5 O 1.039724770 0.181504220 0.521783930 O6 O 0.945229540 0.374074590 0.606242050 H1 H 0.681360200 0.719772100 0.431847090 H2 H 0.760476940 0.627231200 0.507591530 H3 H 0.927456210 0.286825070 0.358327240 H4 H 0.523208320 0.618732550 0.430705970 H5 H 0.841594630 0.393122670 0.288611870 H6 H 0.750266460 0.933985440 0.366285150 H7 H 0.690196610 0.278331530 0.281439500 H8 H 0.917234320 0.593592230 0.217013290 H9 H 0.382103890 0.509569990 0.423266010 H10 H 0.541193470 0.185265900 0.281064890 H11 H 0.981011310 0.795955720 0.156268060 H12 H 0.821933450 1.120252260 0.298479890 H13 H 0.841687960 0.525951600 0.572234000 H14 H 1.000782530 0.201661120 0.430025930 #END data_TH5_01653 loop_ _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 20.006 _cell_length_b 7.1765 _cell_length_c 17.9889 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.245266200 0.947312230 0.234209170 C2 C 0.107134910 1.402006230 0.206391430 C3 C 0.298541870 0.806421910 0.114775300 C4 C 0.337650430 0.835446460 0.051200490 C5 C 0.218243830 1.274371860 0.210711990 C6 C 0.364295320 1.012318550 0.036515720 C7 C 0.080489760 1.225137880 0.221078680 C8 C 0.351857820 1.160351870 0.085389020 C9 C 0.291666630 1.016679600 0.295789290 C10 C 0.123165260 1.072168170 0.230613440 C11 C 0.294577560 1.274653700 0.207032010 C12 C 0.313204050 1.130489060 0.148004100 C13 C 0.351626050 1.007106180 0.411632590 C14 C 0.286512120 0.953296310 0.162716210 C15 C 0.308069190 0.923485560 0.360562090 C16 C 0.191550610 1.097182730 0.225424000 C17 C 0.176484590 1.426098990 0.201224510 C18 C 0.361380910 1.277418910 0.331182520 C19 C 0.318358010 1.193874720 0.281079650 C20 C 0.378267420 1.183982950 0.396950890 C21 C 0.441324300 1.182383840 0.515666470 C22 C 0.412137910 0.988625790 0.531750880 C23 C -0.035286190 1.348431550 0.217328950 C24 C -0.006097380 1.542183480 0.201232600 C25 C 0.418237770 0.899132290 -0.079131350 C26 C 0.389044800 0.705379240 -0.063047710 N1 N 0.351292320 0.692240480 0.001069620 N2 N 0.402906220 1.034865760 -0.027377870 N3 N 0.369785420 0.919249910 0.477745200 N4 N 0.421391700 1.261890140 0.449305690 N5 N 0.011210080 1.207601100 0.225744300 N6 N 0.062825360 1.550221500 0.197299700 O1 O 0.425490590 0.903772850 0.587762160 O2 O 0.479001490 1.258937530 0.558271220 O3 O -0.094724950 1.322121390 0.222205510 O4 O -0.041218220 1.677288630 0.192689730 O5 O 0.452131350 0.929634540 -0.133305190 O6 O 0.398610890 0.574463080 -0.103825680 H1 H 0.224546470 0.809783700 0.245628660 H2 H 0.278152950 0.668959680 0.125630920 H3 H 0.372718170 1.296726660 0.073506870 H4 H 0.102026990 0.935839650 0.241960510 H5 H 0.315292330 1.412188200 0.195612930 H6 H 0.287721720 0.786518600 0.372460730 H7 H 0.196599090 1.563605820 0.189838280 H8 H 0.382279280 1.414297530 0.320350980 H9 H -0.008766250 1.080725200 0.236325190 H10 H 0.081332340 1.678788280 0.186662490 H11 H 0.441030260 1.389550470 0.439469920 H12 H 0.350940040 0.791462800 0.489117790 H13 H 0.332381550 0.563740310 0.010928910 H14 H 0.422484530 1.161809000 -0.038723540 #END data_TH5_01654 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 21.6432 _cell_length_b 33.2056 _cell_length_c 16.6022 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.051288610 0.847574380 0.932577070 C2 C 0.090404730 0.969054150 0.857671960 C3 C 0.143944780 0.803643460 0.980186940 C4 C 0.192778690 0.798564710 1.034661220 C5 C 0.075171920 0.918316520 0.959158980 C6 C 0.203259170 0.827332180 1.094928720 C7 C 0.079922260 0.940287560 0.797404550 C8 C 0.164918010 0.861208990 1.100783350 C9 C -0.003789170 0.852688980 0.989298630 C10 C 0.066991410 0.900291630 0.818383640 C11 C 0.070684950 0.900815260 1.044114450 C12 C 0.116827650 0.865987270 1.046769860 C13 C -0.105476740 0.840598950 1.042540750 C14 C 0.106327460 0.837167380 0.986394450 C15 C -0.059442020 0.832309220 0.985557710 C16 C 0.064671970 0.889497650 0.898782740 C17 C 0.087966480 0.957856470 0.938984170 C18 C -0.038473890 0.889876600 1.106149310 C19 C 0.006709050 0.881509540 1.049673590 C20 C -0.094998440 0.869368240 1.102804800 C21 C -0.199320940 0.858249340 1.160510880 C22 C -0.210800290 0.826734850 1.094492410 C23 C 0.095119800 0.991242760 0.689972830 C24 C 0.106608750 1.022755110 0.755994120 C25 C 0.292873210 0.788893810 1.147486350 C26 C 0.281395170 0.757381810 1.081461500 N1 N 0.232066770 0.765337940 1.031065560 N2 N 0.252369860 0.821064600 1.147811030 N3 N -0.162380520 0.820923860 1.041495560 N4 N -0.142083190 0.876655490 1.158234240 N5 N 0.082803950 0.952762560 0.717305610 N6 N 0.103104490 1.008488010 0.834051510 O1 O -0.258866740 0.808450480 1.089630720 O2 O -0.237819470 0.866214720 1.210657940 O3 O 0.096808170 0.999723930 0.619298940 O4 O 0.117876390 1.057488880 0.740324450 O5 O 0.334461700 0.785587860 1.195490000 O6 O 0.313424760 0.727824100 1.074452210 H1 H 0.043138610 0.825206410 0.885713470 H2 H 0.136228430 0.781195960 0.933757080 H3 H 0.173430100 0.883300460 1.147657870 H4 H 0.058949130 0.878256630 0.771262460 H5 H 0.078835140 0.923185570 1.090973530 H6 H -0.068021570 0.809982840 0.939151510 H7 H 0.096148610 0.980359450 0.985170550 H8 H -0.030830900 0.912091910 1.153044380 H9 H 0.075332230 0.932325440 0.673113260 H10 H 0.110776980 1.029596720 0.876902190 H11 H -0.135189530 0.897349030 1.202107960 H12 H -0.170622990 0.800070480 0.998325680 H13 H 0.225077270 0.744311140 0.987856470 H14 H 0.260513140 0.841582850 1.191650180 #END data_TH5_01655 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 21.7031 _cell_length_b 11.1094 _cell_length_c 15.6437 _cell_angle_alpha 90.0 _cell_angle_beta 118.4665 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.171603630 1.032984490 0.765905490 C2 C 0.079246510 1.222271790 0.492748120 C3 C 0.087027770 0.942002580 0.823410090 C4 C 0.031785830 0.862673120 0.804492070 C5 C 0.110963850 1.040849950 0.588204170 C6 C 0.002306590 0.793754890 0.719106500 C7 C 0.108727510 1.291190310 0.578132300 C8 C 0.028036940 0.804096800 0.652548500 C9 C 0.224674280 0.949643740 0.757919310 C10 C 0.139488650 1.234239620 0.669041960 C11 C 0.117045850 0.905437670 0.607880160 C12 C 0.082569940 0.882614400 0.671787680 C13 C 0.336690660 0.857200590 0.806104010 C14 C 0.112103400 0.951655380 0.757328540 C15 C 0.294948340 0.938275430 0.824505990 C16 C 0.140496670 1.109892800 0.673742840 C17 C 0.080495790 1.096327520 0.498180230 C18 C 0.235962610 0.800377500 0.653643070 C19 C 0.195142680 0.880603720 0.672377670 C20 C 0.307213220 0.788288400 0.720715850 C21 C 0.421293920 0.689766100 0.766391890 C22 C 0.453585740 0.765259640 0.859929280 C23 C 0.077427430 1.481422740 0.483733820 C24 C 0.045125910 1.405924350 0.390197370 C25 C -0.081876760 0.698835380 0.763711650 C26 C -0.049587000 0.774339920 0.857244550 N1 N 0.004543700 0.849514030 0.868648420 N2 N -0.052562660 0.716011490 0.703244490 N3 N 0.407786460 0.842259970 0.870789280 N4 N 0.350684640 0.708770080 0.705377610 N5 N 0.106310970 1.416207380 0.569296750 N6 N 0.049207910 1.282703250 0.403896340 O1 O 0.514725160 0.757386380 0.919433920 O2 O 0.455527740 0.618983480 0.747978180 O3 O 0.077385590 1.590063400 0.482036560 O4 O 0.018165170 1.451664900 0.310572580 O5 O -0.129520400 0.629572480 0.744836330 O6 O -0.070333600 0.767991810 0.916290250 H1 H 0.194526340 1.086575700 0.832297620 H2 H 0.109479750 0.994940420 0.889726450 H3 H 0.004845980 0.750338940 0.586667790 H4 H 0.162161850 1.288425970 0.734698810 H5 H 0.094122220 0.851854540 0.541483750 H6 H 0.318282960 0.991195820 0.890828030 H7 H 0.057530650 1.043812610 0.431642830 H8 H 0.213659700 0.746608060 0.587764590 H9 H 0.127393090 1.467175890 0.630323700 H10 H 0.027706760 1.234133660 0.341605740 H11 H 0.330140010 0.658389490 0.644038130 H12 H 0.429816850 0.891418160 0.932767270 H13 H 0.025292230 0.898706140 0.930613960 H14 H -0.074385010 0.665656620 0.641896770 #END data_TH5_01656 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.9786 _cell_length_b 29.6637 _cell_length_c 10.7488 _cell_angle_alpha 90.0 _cell_angle_beta 128.2708 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.488764970 0.326723940 0.108241120 C2 C 0.391616690 0.456491970 0.199132530 C3 C 0.452396690 0.316827880 -0.155347280 C4 C 0.488511830 0.330821390 -0.250853810 C5 C 0.542106420 0.405901060 0.187892560 C6 C 0.587648650 0.365557770 -0.199615280 C7 C 0.292482380 0.421755790 0.147900010 C8 C 0.650770460 0.386337840 -0.052819320 C9 C 0.634545270 0.315780530 0.264042380 C10 C 0.318696040 0.378843650 0.116560520 C11 C 0.672238370 0.391011540 0.203069830 C12 C 0.614513420 0.372320000 0.040694630 C13 C 0.811782670 0.271932640 0.493115650 C14 C 0.515199550 0.337520210 -0.010635130 C15 C 0.672839000 0.276671970 0.351983470 C16 C 0.442791510 0.371102300 0.136563720 C17 C 0.517074210 0.448353760 0.219084880 C18 C 0.871211030 0.346181810 0.454524050 C19 C 0.733860660 0.350580320 0.315377510 C20 C 0.910917060 0.306669920 0.544360770 C21 C 1.098250880 0.263096790 0.782869430 C22 C 0.989651890 0.225044240 0.726735490 C23 C 0.132734670 0.472275760 0.157122150 C24 C 0.241327760 0.510329570 0.213232100 C25 C 0.564746870 0.360287640 -0.444851090 C26 C 0.456137730 0.322237690 -0.500986390 N1 N 0.428357430 0.311107490 -0.397709640 N2 N 0.620396700 0.378397030 -0.298455880 N3 N 0.855900080 0.233221730 0.586196400 N4 N 1.047936660 0.300513930 0.685468850 N5 N 0.169135500 0.431361550 0.129663520 N6 N 0.361177360 0.498649060 0.228921100 O1 O 1.019813850 0.190517240 0.800832190 O2 O 1.218893760 0.260268370 0.903716440 O3 O 0.023499120 0.477967370 0.138585450 O4 O 0.222556270 0.547726210 0.241423280 O5 O 0.598549620 0.373286100 -0.523757950 O6 O 0.399443190 0.303538450 -0.626668900 H1 H 0.411677980 0.299714400 0.068401830 H2 H 0.375534530 0.289906300 -0.196114900 H3 H 0.727387230 0.413197080 -0.014263870 H4 H 0.241259650 0.352187570 0.076947480 H5 H 0.749319170 0.418023230 0.242910810 H6 H 0.596913530 0.249579460 0.313368440 H7 H 0.593125230 0.475476290 0.258803590 H8 H 0.948766650 0.372870670 0.495248740 H9 H 0.096554890 0.406611690 0.092748290 H10 H 0.431769470 0.524068370 0.265987720 H11 H 1.120701410 0.325307100 0.723989080 H12 H 0.785482800 0.207847360 0.550714600 H13 H 0.356573980 0.285983350 -0.436313920 H14 H 0.691804950 0.403437680 -0.263051890 #END data_TH5_01657 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 28.7345 _cell_length_b 13.2872 _cell_length_c 49.6803 _cell_angle_alpha 90.0 _cell_angle_beta 160.8649 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.400801400 0.541221330 0.536027250 C2 C 0.427642850 0.223072570 0.566296140 C3 C 0.430039230 0.662450930 0.592779820 C4 C 0.516136590 0.696764830 0.660917360 C5 C 0.532489050 0.386424680 0.617229380 C6 C 0.651450380 0.655285240 0.738723330 C7 C 0.292330200 0.264550170 0.488489890 C8 C 0.700806340 0.579446460 0.748472630 C9 C 0.498198730 0.555296130 0.564926040 C10 C 0.277405120 0.367698620 0.475191760 C11 C 0.651228300 0.464453000 0.680023700 C12 C 0.615137500 0.546017590 0.680895320 C13 C 0.566579580 0.609361390 0.557938340 C14 C 0.479580270 0.587573600 0.602949010 C15 C 0.464435450 0.602843530 0.522555130 C16 C 0.396931710 0.427977970 0.539283090 C17 C 0.548178300 0.284697470 0.630888690 C18 C 0.735196630 0.519832760 0.678242470 C19 C 0.633755950 0.513738360 0.642871490 C20 C 0.701889820 0.567876070 0.635741420 C21 C 0.778712260 0.621673240 0.632184220 C22 C 0.630484010 0.667115430 0.546953000 C23 C 0.177925500 0.098106350 0.432342360 C24 C 0.326156290 0.052670170 0.517579170 C25 C 0.695447410 0.765874740 0.802112830 C26 C 0.547211700 0.811308310 0.716878100 N1 N 0.471354170 0.772037960 0.654059700 N2 N 0.733474190 0.691685570 0.804780230 N3 N 0.538074860 0.656461240 0.517873380 N4 N 0.800189490 0.576094410 0.668588420 N5 N 0.175384870 0.200448540 0.426027930 N6 N 0.437504010 0.120099220 0.576746900 O1 O 0.597792400 0.709072290 0.508446070 O2 O 0.869518250 0.625787560 0.664690130 O3 O 0.071607130 0.047487000 0.375182730 O4 O 0.343332000 -0.035800670 0.531435370 O5 O 0.772682060 0.793409840 0.862255900 O6 O 0.500939830 0.876688590 0.706007440 H1 H 0.295584040 0.573472290 0.475526570 H2 H 0.325461620 0.695065500 0.532816740 H3 H 0.805720200 0.547838750 0.808969140 H4 H 0.172174970 0.399054800 0.414727330 H5 H 0.756441070 0.432194620 0.740521950 H6 H 0.360004590 0.635206800 0.462294440 H7 H 0.652443470 0.251835190 0.690884180 H8 H 0.840255140 0.487966150 0.738437630 H9 H 0.076978210 0.229319130 0.369503710 H10 H 0.534525550 0.089067160 0.632598030 H11 H 0.898356420 0.546499450 0.724727620 H12 H 0.440811720 0.686771040 0.461639730 H13 H 0.373872880 0.802704870 0.598255230 H14 H 0.831428190 0.662454200 0.861350010 #END data_TH5_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 23.6623 _cell_length_b 12.2666 _cell_length_c 23.1316 _cell_angle_alpha 90.0 _cell_angle_beta 77.9375 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.100708990 0.309525790 0.060283320 C2 C 0.209780150 0.305677170 0.187734440 C3 C 0.093924360 0.131025410 0.001282300 C4 C 0.079385850 0.020173230 0.002837140 C5 C 0.121855730 0.261719660 0.156190760 C6 C 0.058131380 -0.031352700 0.057119280 C7 C 0.231034060 0.357206250 0.133453820 C8 C 0.051394920 0.027918680 0.109903300 C9 C 0.044769040 0.360713520 0.094572740 C10 C 0.197348530 0.360854750 0.090353150 C11 C 0.061373540 0.214166500 0.160744610 C12 C 0.065851010 0.137293810 0.107967230 C13 C -0.035395970 0.485491950 0.113844630 C14 C 0.087142790 0.188913400 0.053586860 C15 C 0.015654330 0.448337950 0.076982170 C16 C 0.143148490 0.313339490 0.101811420 C17 C 0.154817100 0.257742480 0.198974220 C18 C -0.026873620 0.345242370 0.185605010 C19 C 0.023476970 0.309097350 0.148954200 C20 C -0.056648550 0.433971720 0.168128480 C21 C -0.140277840 0.560169190 0.190530640 C22 C -0.116995400 0.616609860 0.131065960 C23 C 0.322654830 0.404949980 0.163433180 C24 C 0.299373900 0.348492330 0.222894240 C25 C 0.049157490 -0.207705800 0.007349090 C26 C 0.072445320 -0.151262990 -0.052114610 N1 N 0.085394990 -0.041933540 -0.048568990 N2 N 0.044223190 -0.141747260 0.056582700 N3 N -0.066413210 0.573451300 0.098236490 N4 N -0.107581390 0.473651290 0.203393570 N5 N 0.285936640 0.403800750 0.124172170 N6 N 0.244763030 0.303990660 0.229322890 O1 O -0.141409350 0.693248550 0.114477570 O2 O -0.184093780 0.589774250 0.223477760 O3 O 0.369762320 0.447178390 0.152115390 O4 O 0.327088080 0.343672450 0.261112180 O5 O 0.036185420 -0.303028670 0.010500370 O6 O 0.078880850 -0.199563920 -0.098504350 H1 H 0.117236680 0.349592840 0.018075810 H2 H 0.110340180 0.170136310 -0.040971750 H3 H 0.034907180 -0.012745690 0.151689410 H4 H 0.214207290 0.400943090 0.048478580 H5 H 0.044849610 0.174102150 0.202953710 H6 H 0.031737230 0.488794980 0.035048980 H7 H 0.138768240 0.218059820 0.241140240 H8 H -0.043693820 0.305935540 0.227715600 H9 H 0.301865430 0.441306670 0.085184230 H10 H 0.229996690 0.267066890 0.268729040 H11 H -0.123461460 0.437270940 0.242719940 H12 H -0.051594810 0.611488270 0.059165730 H13 H 0.100700540 -0.005847280 -0.088103900 H14 H 0.028825300 -0.180076110 0.095444550 #END data_TH5_01659 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 15.224 _cell_length_b 21.978 _cell_length_c 21.9348 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.426215440 0.931945550 0.279414300 C2 C 0.533929930 1.038574450 0.426110270 C3 C 0.484999930 0.953008340 0.170007590 C4 C 0.557272400 0.954474950 0.130478040 C5 C 0.541362330 0.957261490 0.352888290 C6 C 0.641020440 0.938852770 0.151940680 C7 C 0.450181370 1.054195560 0.404649720 C8 C 0.652583970 0.921749510 0.212955580 C9 C 0.430826770 0.866953670 0.304025680 C10 C 0.411972020 1.021022150 0.356975810 C11 C 0.581209260 0.903033780 0.319136310 C12 C 0.580897840 0.920427320 0.251660390 C13 C 0.378047180 0.767243370 0.330539390 C14 C 0.496998110 0.936076550 0.230158610 C15 C 0.362782460 0.825332970 0.306436310 C16 C 0.457463300 0.972911650 0.331387830 C17 C 0.579559780 0.989762130 0.399921350 C18 C 0.530361030 0.794073980 0.349389970 C19 C 0.514725350 0.851303620 0.325529360 C20 C 0.461793000 0.751622200 0.352005990 C21 C 0.411311870 0.648111200 0.380333390 C22 C 0.319571110 0.665224270 0.356819670 C23 C 0.438592310 1.138734390 0.479130660 C24 C 0.530340250 1.121625410 0.502636440 C25 C 0.707073650 0.957104110 0.050201050 C26 C 0.615331940 0.974222290 0.026690850 N1 N 0.548809870 0.971215180 0.069449830 N2 N 0.711041510 0.940954050 0.111025740 N3 N 0.311783140 0.723592010 0.334026160 N4 N 0.474010750 0.693332370 0.375612350 N5 N 0.407178720 1.103081240 0.432040120 N6 N 0.569407380 1.072817790 0.473615720 O1 O 0.258860110 0.629919390 0.358301410 O2 O 0.427034580 0.598545990 0.401394490 O3 O 0.397234280 1.180455800 0.500521150 O4 O 0.565424480 1.149097390 0.543605000 O5 O 0.770918370 0.957833990 0.017566330 O6 O 0.602744680 0.989220020 -0.025529540 H1 H 0.361094720 0.944093410 0.262727120 H2 H 0.420446730 0.965184390 0.152933880 H3 H 0.717691460 0.909742340 0.229110830 H4 H 0.347108540 1.033490560 0.340698960 H5 H 0.646329360 0.890889230 0.335827100 H6 H 0.297710600 0.836966510 0.289940780 H7 H 0.644355110 0.978042590 0.416873690 H8 H 0.594945970 0.781522970 0.366130290 H9 H 0.346650480 1.114897990 0.417029160 H10 H 0.629837800 1.062075900 0.489596040 H11 H 0.534137130 0.681389840 0.391287020 H12 H 0.250955520 0.734213400 0.318704240 H13 H 0.488734120 0.982627450 0.053292450 H14 H 0.771918540 0.929797090 0.125863500 #END data_TH5_01660 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.1134 _cell_length_b 10.6333 _cell_length_c 29.0724 _cell_angle_alpha 90.0 _cell_angle_beta 69.3983 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.063431640 0.105953500 0.915908540 C2 C 0.149849470 0.034612050 0.760632080 C3 C 0.115150010 -0.002684820 0.973341850 C4 C 0.170035220 -0.019348020 0.986199510 C5 C 0.147034340 0.136768720 0.835180490 C6 C 0.227470620 0.044175800 0.960201720 C7 C 0.092413420 -0.028908290 0.786628850 C8 C 0.230081410 0.124425950 0.921318230 C9 C 0.055787070 0.248930180 0.918481470 C10 C 0.062219450 -0.009223990 0.837243330 C11 C 0.169728260 0.223517740 0.867793360 C12 C 0.175688100 0.140328090 0.908870450 C13 C 0.001127760 0.447178420 0.941695960 C14 C 0.118148500 0.076691400 0.934915890 C15 C -0.000031410 0.315447930 0.942991520 C16 C 0.089495310 0.073131390 0.861224590 C17 C 0.177153510 0.117888050 0.785221060 C18 C 0.114895670 0.442562070 0.890965130 C19 C 0.113325620 0.312569600 0.892435190 C20 C 0.058561490 0.510702760 0.915695560 C21 C 0.004910650 0.718022650 0.938412090 C22 C -0.058006100 0.648434330 0.966892950 C23 C 0.092619350 -0.137161610 0.711000070 C24 C 0.155542360 -0.067585440 0.682522000 C25 C 0.283647890 -0.051876220 1.011837550 C26 C 0.220731010 -0.121471880 1.040314550 N1 N 0.169626260 -0.098255030 1.024609300 N2 N 0.280886830 0.024797010 0.974247740 N3 N -0.053756000 0.518740210 0.965759890 N4 N 0.057501310 0.641796190 0.915391560 N5 N 0.066967010 -0.110873000 0.760683470 N6 N 0.178225090 0.012182590 0.710323430 O1 O -0.107500450 0.703802410 0.988647520 O2 O 0.007835540 0.831364860 0.936446310 O3 O 0.067620670 -0.209579730 0.691121430 O4 O 0.182970830 -0.082049330 0.638918840 O5 O 0.331926840 -0.063825630 1.021799390 O6 O 0.216593440 -0.191414050 1.073998400 H1 H 0.018771060 0.056559210 0.936122560 H2 H 0.070926950 -0.052298110 0.993704030 H3 H 0.274781690 0.173155270 0.901428980 H4 H 0.017771870 -0.058869640 0.857024500 H5 H 0.214388700 0.272908210 0.847575920 H6 H -0.044743340 0.267185470 0.963225680 H7 H 0.221627170 0.166593760 0.764752480 H8 H 0.159103700 0.492649000 0.870944250 H9 H 0.025507740 -0.157414530 0.778962870 H10 H 0.219721790 0.057374920 0.691057520 H11 H 0.098614230 0.688983330 0.896771830 H12 H -0.095594610 0.474180500 0.984686570 H13 H 0.128496850 -0.144779370 1.043718350 H14 H 0.322707340 0.070028320 0.955813270 #END data_TH5_01661 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 17.3473 _cell_length_b 10.6807 _cell_length_c 30.891 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.442520920 0.874769270 0.925996650 C2 C 0.303568720 0.941475830 0.812847700 C3 C 0.415069220 0.672214510 0.970230660 C4 C 0.411571110 0.541153260 0.970778320 C5 C 0.406866880 0.837898720 0.850477110 C6 C 0.428968920 0.472831480 0.933284010 C7 C 0.286172260 1.009800780 0.850340970 C8 C 0.449880650 0.535499470 0.895202600 C9 C 0.524522750 0.897646970 0.909700280 C10 C 0.329541580 0.991801930 0.888099490 C11 C 0.474718760 0.748326030 0.856604930 C12 C 0.453186180 0.664871500 0.894945130 C13 C 0.652004840 0.986232010 0.909009130 C14 C 0.435758430 0.733316650 0.932507470 C15 C 0.579023750 0.975726530 0.928107480 C16 C 0.389437930 0.906344780 0.888038520 C17 C 0.364354450 0.855079590 0.813071680 C18 C 0.613835510 0.839024750 0.853077880 C19 C 0.541951550 0.829205430 0.872137200 C20 C 0.669401420 0.917917730 0.871513280 C21 C 0.801622230 1.006019310 0.869048890 C22 C 0.782564090 1.080858120 0.910123100 C23 C 0.178890720 1.119784730 0.813305070 C24 C 0.197943520 1.044928040 0.772233220 C25 C 0.404828700 0.271557580 0.970974480 C26 C 0.385764080 0.346402120 1.012047080 N1 N 0.391036590 0.474952160 1.007929520 N2 N 0.424737040 0.342603150 0.935297950 N3 N 0.709022190 1.063563990 0.926242730 N4 N 0.742720810 0.931232430 0.853606630 N5 N 0.225215000 1.094739400 0.848652860 N6 N 0.258918470 0.962393210 0.776022330 O1 O 0.828878490 1.149762050 0.926952920 O2 O 0.863818230 1.012557340 0.851663950 O3 O 0.127005170 1.195045700 0.814380970 O4 O 0.161925580 1.057812330 0.739092720 O5 O 0.402438460 0.158618820 0.970163330 O6 O 0.367482710 0.295819680 1.045453850 H1 H 0.428992230 0.927897000 0.955150480 H2 H 0.401492490 0.724218410 0.999431890 H3 H 0.463235320 0.481726130 0.866354320 H4 H 0.315597190 1.045166950 0.916950430 H5 H 0.488243220 0.695203630 0.827449310 H6 H 0.566143690 1.029017460 0.957130380 H7 H 0.377347490 0.802669560 0.783873450 H8 H 0.627888590 0.786551400 0.824048530 H9 H 0.211971250 1.144768420 0.875478330 H10 H 0.270796740 0.913734720 0.748698490 H11 H 0.756129770 0.882483340 0.826526420 H12 H 0.697302380 1.113490770 0.953313520 H13 H 0.378301240 0.523016820 1.035257370 H14 H 0.437137250 0.291991260 0.908475940 #END data_TH5_01662 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 23.1805 _cell_length_b 17.4816 _cell_length_c 13.4682 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.229817850 0.548909870 0.613956020 C2 C 0.394274030 0.471918290 0.723850990 C3 C 0.170821860 0.454351270 0.504541630 C4 C 0.143321850 0.383219000 0.496829050 C5 C 0.290551160 0.475061320 0.727323630 C6 C 0.143335300 0.332758610 0.577720920 C7 C 0.394261210 0.522380320 0.642962180 C8 C 0.170850240 0.353376680 0.666408590 C9 C 0.201055160 0.582619270 0.706241810 C10 C 0.341954210 0.549244910 0.604186010 C11 C 0.229843550 0.455522100 0.763664230 C12 C 0.197890130 0.423691130 0.673382840 C13 C 0.151920260 0.676757800 0.805321120 C14 C 0.197875630 0.474243370 0.592345410 C15 C 0.176688280 0.654521750 0.714910010 C16 C 0.290538120 0.525613110 0.646287050 C17 C 0.341980020 0.448267080 0.766053370 C18 C 0.176720430 0.553553550 0.876780520 C19 C 0.201070380 0.532068950 0.787281540 C20 C 0.151937080 0.626300130 0.886215170 C21 C 0.101285500 0.720969650 0.992124750 C22 C 0.101268940 0.776244900 0.903509850 C23 C 0.501177100 0.521515680 0.635610910 C24 C 0.501191040 0.466230190 0.724216850 C25 C 0.087118020 0.236561560 0.483040250 C26 C 0.087107300 0.291836620 0.394423700 N1 N 0.115429520 0.360345300 0.410050430 N2 N 0.115456280 0.262595870 0.566747820 N3 N 0.126791420 0.748553810 0.818034430 N4 N 0.126826040 0.650810590 0.974739500 N5 N 0.447285920 0.544394340 0.603321980 N6 N 0.447311000 0.446648110 0.760019800 O1 O 0.080348730 0.839356800 0.908736760 O2 O 0.080370100 0.738026140 1.071171570 O3 O 0.545318630 0.543201490 0.597267620 O4 O 0.545343690 0.441848720 0.759685790 O5 O 0.063923450 0.174800150 0.479256570 O6 O 0.063908890 0.276123680 0.316806820 H1 H 0.229808760 0.588147250 0.551057670 H2 H 0.170558740 0.492995200 0.441483910 H3 H 0.170610300 0.313895150 0.728586260 H4 H 0.342422120 0.588291450 0.541551080 H5 H 0.229857280 0.416285030 0.826562920 H6 H 0.176449070 0.694015190 0.652744880 H7 H 0.342468100 0.409191750 0.828657700 H8 H 0.176508120 0.514927620 0.939857550 H9 H 0.447963050 0.580816460 0.544889620 H10 H 0.448005890 0.410184650 0.818408060 H11 H 0.126509930 0.614996380 1.033810770 H12 H 0.126457530 0.785617340 0.760276550 H13 H 0.115065760 0.396176410 0.350997260 H14 H 0.115105760 0.225552000 0.624526790 #END data_TH5_01663 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.3746 _cell_length_b 15.8265 _cell_length_c 15.377 _cell_angle_alpha 90.0 _cell_angle_beta 115.0061 _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 0.317222290 1.050839770 0.623055890 C2 C 0.318637930 0.796778400 0.724446460 C3 C 0.387824130 1.114332580 0.639624670 C4 C 0.421979120 1.108407310 0.616305010 C5 C 0.319806190 0.897329680 0.608304360 C6 C 0.424262890 1.042066900 0.558310070 C7 C 0.316352670 0.863117490 0.782439880 C8 C 0.392394820 0.981581140 0.523576720 C9 C 0.280547420 1.049892060 0.523871010 C10 C 0.315798040 0.947054810 0.752933190 C11 C 0.321448770 0.928061620 0.515724310 C12 C 0.358797490 0.987902870 0.546943270 C13 C 0.216235050 1.096307060 0.396437530 C14 C 0.356509180 1.054364180 0.605041440 C15 C 0.247522450 1.106077790 0.489694830 C16 C 0.317517820 0.963788890 0.666403530 C17 C 0.320370140 0.814303980 0.636882180 C18 C 0.252089330 0.973324190 0.373648320 C19 C 0.282834290 0.983429890 0.465771900 C20 C 0.218516980 1.029963700 0.338444630 C21 C 0.152335610 1.074707390 0.204373000 C22 C 0.149835080 1.147381890 0.267903000 C23 C 0.315032090 0.762574930 0.904861730 C24 C 0.317539430 0.689902200 0.841335540 C25 C 0.491861000 1.094654350 0.567230100 C26 C 0.489360780 1.167323900 0.630767700 N1 N 0.454382750 1.167148090 0.649273780 N2 N 0.458807350 1.038637180 0.536931280 N3 N 0.182284230 1.151154880 0.358486220 N4 N 0.186703940 1.022635700 0.246146620 N5 N 0.314685930 0.842761860 0.868967400 N6 N 0.319109070 0.714254040 0.756622680 O1 O 0.121419740 1.197435580 0.240149620 O2 O 0.126007500 1.064224380 0.123686780 O3 O 0.313482140 0.750024680 0.980725270 O4 O 0.318083640 0.616806890 0.864278950 O5 O 0.520775500 1.087390420 0.545610930 O6 O 0.516194340 1.220598830 0.662092210 H1 H 0.315445880 1.102422830 0.668151980 H2 H 0.386356910 1.165937590 0.684568410 H3 H 0.394464780 0.930475000 0.478736270 H4 H 0.314025060 0.997945290 0.798363080 H5 H 0.323224820 0.876474040 0.470633040 H6 H 0.245459880 1.157648840 0.534001350 H7 H 0.322131910 0.762486150 0.592521720 H8 H 0.253559480 0.922180200 0.328169680 H9 H 0.313026010 0.890001910 0.911612630 H10 H 0.320752970 0.665683120 0.715512410 H11 H 0.187926490 0.975037450 0.203421790 H12 H 0.180208500 1.199367850 0.399523210 H13 H 0.453170650 1.215405850 0.691240790 H14 H 0.460891720 0.991088060 0.495129260 #END data_TH5_01664 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 15.1717 _cell_length_b 21.1986 _cell_length_c 11.6539 _cell_angle_alpha 90.0 _cell_angle_beta 92.5022 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.169821520 0.171350730 0.419013700 C2 C 0.148619290 0.169150710 0.049436720 C3 C 0.323053400 0.145259320 0.516649350 C4 C 0.412608990 0.160866790 0.530904360 C5 C 0.192395250 0.217220260 0.230015240 C6 C 0.446377940 0.212741630 0.472523870 C7 C 0.114847600 0.117277130 0.107815690 C8 C 0.390627360 0.249061940 0.399824830 C9 C 0.125406470 0.233499170 0.449472560 C10 C 0.120003540 0.115525880 0.228117270 C11 C 0.232317710 0.267356180 0.310966500 C12 C 0.302323940 0.233325680 0.386243870 C13 C 0.025059980 0.302099430 0.543768030 C14 C 0.268493600 0.181357820 0.444731720 C15 C 0.058773720 0.241568130 0.525415820 C16 C 0.158564500 0.165252300 0.288499970 C17 C 0.187582030 0.219330240 0.111295370 C18 C 0.126338350 0.345370420 0.408586610 C19 C 0.159233910 0.285467820 0.390983530 C20 C 0.058823990 0.353973730 0.485382220 C21 C -0.043021940 0.427113070 0.579855940 C22 C -0.080011170 0.370286660 0.643811950 C23 C 0.068125650 0.065306310 -0.075589280 C24 C 0.105129050 0.122129870 -0.139542420 C25 C 0.596514940 0.194036160 0.558589710 C26 C 0.559523640 0.137206200 0.622536120 N1 N 0.470453640 0.126055390 0.602333840 N2 N 0.535869480 0.226543150 0.489241730 N3 N -0.042079940 0.312841300 0.619363040 N4 N 0.023323880 0.413329280 0.506257410 N5 N 0.076658080 0.068418080 0.042818080 N6 N 0.142071210 0.168906490 -0.070269590 O1 O -0.138141710 0.375793730 0.710610210 O2 O -0.070325470 0.479963890 0.593387250 O3 O 0.034075080 0.021202300 -0.125829140 O4 O 0.101916930 0.125363690 -0.243063250 O5 O 0.673257680 0.208952910 0.568614590 O6 O 0.605449390 0.104771880 0.685828010 H1 H 0.143562020 0.131014110 0.464406380 H2 H 0.297575260 0.105009410 0.562241740 H3 H 0.417432390 0.289123130 0.355027660 H4 H 0.093661630 0.075147620 0.272476870 H5 H 0.258574630 0.307690880 0.265565780 H6 H 0.032174510 0.201727280 0.571047210 H7 H 0.213519940 0.259266260 0.065270950 H8 H 0.152012530 0.385842220 0.363822400 H9 H 0.051977220 0.030641860 0.083780630 H10 H 0.166172330 0.206047880 -0.113621400 H11 H 0.047043550 0.451244400 0.464724760 H12 H -0.067131920 0.275834790 0.662144120 H13 H 0.447025910 0.088453060 0.645050100 H14 H 0.561211880 0.263865930 0.447652380 #END data_TH5_01665 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.5072 _cell_length_b 12.2634 _cell_length_c 37.873 _cell_angle_alpha 90.0 _cell_angle_beta 93.7529 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.286032950 0.926483420 0.409085190 C2 C 0.297085920 1.256282410 0.448003390 C3 C 0.289243740 0.897869130 0.341118030 C4 C 0.325262200 0.911828240 0.310619070 C5 C 0.348129730 1.094114040 0.425469340 C6 C 0.389728000 0.962779990 0.312862690 C7 C 0.232620910 1.205330740 0.445761110 C8 C 0.418241660 0.999828780 0.345607350 C9 C 0.338879280 0.866576380 0.433561340 C10 C 0.226061540 1.098034300 0.433274340 C11 C 0.405340600 1.020781820 0.413237800 C12 C 0.382343150 0.985725860 0.375576710 C13 C 0.382467320 0.727347220 0.473756510 C14 C 0.317761460 0.934680020 0.373329130 C15 C 0.328252230 0.772072220 0.452365910 C16 C 0.283547970 1.043070940 0.423222150 C17 C 0.355062160 1.199992660 0.437762120 C18 C 0.457247900 0.874032990 0.456858890 C19 C 0.403461190 0.917622060 0.435810200 C20 C 0.446931680 0.778302230 0.476002270 C21 C 0.494879800 0.637167940 0.517535760 C22 C 0.424261160 0.581351110 0.515076620 C23 C 0.176991140 1.370098560 0.468891380 C24 C 0.247609920 1.425918490 0.471344690 C25 C 0.400467250 0.941638900 0.248325740 C26 C 0.329844930 0.885831030 0.245867530 N1 N 0.298857300 0.876257820 0.277504580 N2 N 0.423735640 0.974959850 0.281850450 N3 N 0.374516200 0.632264620 0.493253430 N4 N 0.499392650 0.730974720 0.497604810 N5 N 0.176347240 1.264392740 0.456232290 N6 N 0.301225420 1.363089610 0.460578870 O1 O 0.413372480 0.498821270 0.531159360 O2 O 0.542827090 0.601129130 0.535662180 O3 O 0.125875750 1.415880170 0.477468570 O4 O 0.255327650 1.518209430 0.481961580 O5 O 0.433041480 0.955180930 0.222655710 O6 O 0.303577900 0.852887440 0.218148900 H1 H 0.235905680 0.886866370 0.407341390 H2 H 0.239375670 0.858318580 0.339092770 H3 H 0.468178640 1.039167300 0.347055060 H4 H 0.175923010 1.059340630 0.431641240 H5 H 0.455465680 1.060405820 0.414982880 H6 H 0.278550080 0.731986250 0.450812490 H7 H 0.404730950 1.240181010 0.439603280 H8 H 0.507350470 0.912837780 0.458782770 H9 H 0.129457890 1.228670260 0.454763700 H10 H 0.347440510 1.400957250 0.462346020 H11 H 0.546234100 0.766844800 0.499491650 H12 H 0.328251380 0.594549820 0.491900160 H13 H 0.252349230 0.839327170 0.275467830 H14 H 0.470336650 1.011605200 0.283054280 #END data_TH5_01666 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 31.3482 _cell_length_b 12.1039 _cell_length_c 22.2488 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.886700510 0.996608450 0.954380630 C2 C 0.843024930 0.804739900 1.105248500 C3 C 0.833323600 1.028448360 0.866465940 C4 C 0.793957950 1.071080950 0.847700740 C5 C 0.846258160 0.972474220 1.047445420 C6 C 0.766944390 1.122986110 0.889218700 C7 C 0.870039430 0.752835470 1.063732450 C8 C 0.779267620 1.132309890 0.949545430 C9 C 0.907146640 1.097444900 0.984064810 C10 C 0.885203010 0.811407620 1.013785690 C11 C 0.836706130 1.092669130 1.031219220 C12 C 0.818173780 1.089999860 0.967684110 C13 C 0.961643150 1.232103200 1.004717420 C14 C 0.845236540 1.038002860 0.926090850 C15 C 0.947671740 1.138248760 0.973541200 C16 C 0.873320650 0.920475440 1.005853430 C17 C 0.831145270 0.915273660 1.096863940 C18 C 0.893619320 1.242106130 1.056624570 C19 C 0.880084970 1.149442090 1.025659630 C20 C 0.934631080 1.284004210 1.046238380 C21 C 0.989537950 1.425241450 1.069464350 C22 C 1.019129060 1.368383730 1.023981530 C23 C 0.867978650 0.577515330 1.121379160 C24 C 0.838381740 0.634372250 1.166856100 C25 C 0.712817630 1.159481760 0.810362480 C26 C 0.742408530 1.102613720 0.764882170 N1 N 0.780409050 1.063636730 0.788150740 N2 N 0.728079650 1.164182350 0.868576500 N3 N 1.002174820 1.276605680 0.995801440 N4 N 0.949848870 1.377143140 1.076235500 N5 N 0.881031660 0.642780570 1.073851590 N6 N 0.828704080 0.743328990 1.154276550 O1 O 1.054660640 1.401994010 1.013809760 O2 O 1.000414100 1.506231350 1.097176650 O3 O 0.878928570 0.482466130 1.127060440 O4 O 0.824669430 0.586688450 1.210421310 O5 O 0.678668360 1.197189970 0.795932570 O6 O 0.732910640 1.092932910 0.712562130 H1 H 0.907705940 0.956246730 0.922098670 H2 H 0.853999630 0.988423480 0.833965300 H3 H 0.758119720 1.172640160 0.981323560 H4 H 0.906099100 0.770453990 0.981912940 H5 H 0.815700840 1.133023610 1.063504010 H6 H 0.968833080 1.098691300 0.941494320 H7 H 0.810219510 0.954682180 1.129270150 H8 H 0.872960160 1.282901740 1.088861930 H9 H 0.900519830 0.604190480 1.044255500 H10 H 0.809173290 0.779701450 1.184638170 H11 H 0.930703230 1.415518250 1.106353710 H12 H 1.022043640 1.240013410 0.965957730 H13 H 0.799573770 1.026358380 0.757651340 H14 H 0.708231540 1.201880350 0.898037880 #END data_TH5_01667 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 11.0425 _cell_length_b 7.6643 _cell_length_c 43.096 _cell_angle_alpha 90.0 _cell_angle_beta 95.8775 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.155710830 0.479617920 0.360099750 C2 C -0.043682310 0.171746630 0.421192110 C3 C 0.371603630 0.371151270 0.350039050 C4 C 0.442748100 0.238204190 0.338893390 C5 C 0.032449310 0.227556960 0.371805640 C6 C 0.387574450 0.084449950 0.326834900 C7 C 0.011486700 0.325502250 0.433250430 C8 C 0.261199500 0.063479910 0.325910360 C9 C 0.062216690 0.512103760 0.332017270 C10 C 0.077517490 0.430672760 0.414389610 C11 C 0.053599020 0.195062090 0.337783230 C12 C 0.191665350 0.195344200 0.336960470 C13 C -0.057565770 0.678957520 0.292779960 C14 C 0.246938500 0.349377820 0.349040180 C15 C 0.030425400 0.671708520 0.318594570 C16 C 0.087720660 0.381588420 0.383885910 C17 C -0.032883150 0.122995510 0.390259670 C18 C -0.079989110 0.364046800 0.294467040 C19 C 0.006939470 0.358072520 0.319937530 C20 C -0.112745930 0.525206120 0.280722700 C21 C -0.238785250 0.689994620 0.239711840 C22 C -0.178340920 0.858423320 0.252920770 C23 C -0.064429500 0.275190020 0.484719570 C24 C -0.124856440 0.106746040 0.471510870 C25 C 0.586833100 -0.037362840 0.315820170 C26 C 0.647274690 0.131063490 0.329032110 N1 N 0.568738530 0.253472270 0.339364650 N2 N 0.461860740 -0.044371950 0.316006220 N3 N -0.092924500 0.836378660 0.278374640 N4 N -0.199820080 0.538539310 0.255018670 N5 N -0.001611850 0.368940700 0.464144990 N6 N -0.108490590 0.071103870 0.440785680 O1 O -0.204123670 0.999658470 0.241727100 O2 O -0.314908440 0.690907340 0.217510430 O3 O -0.071704680 0.321563910 0.511235220 O4 O -0.182462080 0.012773640 0.487023050 O5 O 0.645022970 -0.154812550 0.306014170 O6 O 0.755822170 0.153928710 0.330236430 H1 H 0.198609820 0.599173420 0.369476600 H2 H 0.415214860 0.489664500 0.359326020 H3 H 0.219392070 -0.056055190 0.316529700 H4 H 0.119877090 0.549436070 0.423951930 H5 H 0.010695810 0.075504810 0.328408510 H6 H 0.072589700 0.791497900 0.327747640 H7 H -0.075946000 0.003717390 0.381152320 H8 H -0.123257070 0.245795010 0.284953150 H9 H 0.037718940 0.479607150 0.473179010 H10 H -0.148830500 -0.040301410 0.432404650 H11 H -0.240457020 0.428616390 0.246050700 H12 H -0.053877250 0.948515770 0.286823100 H13 H 0.609881520 0.363755880 0.348009660 H14 H 0.423318390 -0.156142030 0.307232190 #END data_TH5_01668 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.3955 _cell_length_b 31.3687 _cell_length_c 21.7995 _cell_angle_alpha 90.0 _cell_angle_beta 55.1165 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.401734410 1.105097330 0.583782220 C2 C 0.393228440 1.163188260 0.407663700 C3 C 0.584837090 1.049022840 0.545450430 C4 C 0.719649450 1.040049310 0.504888320 C5 C 0.481640550 1.155413090 0.480646270 C6 C 0.811913350 1.072129480 0.462551740 C7 C 0.300961920 1.131109520 0.450001180 C8 C 0.769461440 1.113216240 0.460731190 C9 C 0.389689040 1.143206880 0.631037960 C10 C 0.299319140 1.111116680 0.508011130 C11 C 0.572487880 1.164468850 0.505428780 C12 C 0.636221780 1.121797660 0.500927010 C13 C 0.302272210 1.185082290 0.742425980 C14 C 0.543791140 1.089659710 0.543341310 C15 C 0.300215980 1.147924650 0.707430500 C16 C 0.389209450 1.123275640 0.523059210 C17 C 0.483950950 1.175309870 0.423290910 C18 C 0.484827540 1.212120170 0.622713990 C19 C 0.482116390 1.175345950 0.588624760 C20 C 0.394529200 1.217163800 0.700089370 C21 C 0.308751160 1.261826630 0.812923720 C22 C 0.207684480 1.226683360 0.859301230 C23 C 0.205490590 1.137629290 0.376764110 C24 C 0.306574190 1.172768070 0.330379880 C25 C 0.997502130 1.022490070 0.420915820 C26 C 0.896430290 0.987346630 0.467289200 N1 N 0.766285250 0.999637420 0.505079130 N2 N 0.945013360 1.061780610 0.423066300 N3 N 0.214307490 1.191444200 0.819231990 N4 N 0.393020110 1.253591650 0.737218970 N5 N 0.212569590 1.120068390 0.432505090 N6 N 0.391294280 1.182211750 0.350496080 O1 O 0.128343330 1.229855240 0.926045660 O2 O 0.313624610 1.294273120 0.841032480 O3 O 0.125769460 1.126319820 0.365017230 O4 O 0.311079370 1.190729950 0.279983190 O5 O 1.114419240 1.015997600 0.385223420 O6 O 0.929140590 0.951573680 0.470226090 H1 H 0.329990250 1.080153240 0.616701680 H2 H 0.514224180 1.023961290 0.578048520 H3 H 0.841693350 1.137820710 0.427779980 H4 H 0.227490410 1.086319050 0.540447010 H5 H 0.644227420 1.189413540 0.472506440 H6 H 0.228396030 1.123282650 0.740716680 H7 H 0.554964740 1.200179790 0.390182530 H8 H 0.555840640 1.237147700 0.590453400 H9 H 0.145352230 1.096956160 0.462597600 H10 H 0.457342090 1.205427630 0.319438360 H11 H 0.459066140 1.277035320 0.707385530 H12 H 0.147099250 1.168555800 0.850542270 H13 H 0.700823740 0.976140620 0.535387890 H14 H 1.012806380 1.084616880 0.392236690 #END data_TH5_01669 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.0941 _cell_length_b 14.8889 _cell_length_c 30.8251 _cell_angle_alpha 90.0 _cell_angle_beta 119.8797 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.755777470 0.720193910 0.418949640 C2 C 0.699182240 1.006697300 0.427576870 C3 C 0.814247280 0.624976450 0.495496660 C4 C 0.735259920 0.598774960 0.527156720 C5 C 0.556307300 0.856553650 0.415342510 C6 C 0.536827110 0.632749700 0.519601560 C7 C 0.897611270 0.972723990 0.435130250 C8 C 0.417177910 0.692963390 0.480379540 C9 C 0.564432340 0.696888250 0.367439040 C10 C 0.924984150 0.879995690 0.432746960 C11 C 0.388535120 0.783072740 0.404967090 C12 C 0.496332200 0.718472480 0.449309510 C13 C 0.381265290 0.632485890 0.284908290 C14 C 0.695121570 0.684434900 0.456877730 C15 C 0.572852780 0.647969240 0.330302120 C16 C 0.755096580 0.822518540 0.422910740 C17 C 0.527907940 0.947979750 0.417630870 C18 C 0.175786670 0.715961240 0.315181230 C19 C 0.365640980 0.730927080 0.359869210 C20 C 0.182834880 0.666465500 0.277351450 C21 C -0.015257390 0.601663390 0.191930480 C22 C 0.202115870 0.564442940 0.200208010 C23 C 1.054155630 1.125901470 0.448083710 C24 C 0.836788080 1.163117880 0.439813760 C25 C 0.568946420 0.546064240 0.591699400 C26 C 0.786330530 0.508851860 0.599978160 N1 N 0.848863900 0.539052470 0.566634960 N2 N 0.464475050 0.604867020 0.552000430 N3 N 0.380689720 0.583621530 0.246257820 N4 N -0.003698600 0.649448240 0.231618450 N5 N 1.063545090 1.033585370 0.444921460 N6 N 0.679155770 1.099396860 0.430285210 O1 O 0.214778220 0.521514080 0.168531830 O2 O -0.183695130 0.589729640 0.153361830 O3 O 1.205422090 1.174317790 0.456722260 O4 O 0.806968340 1.242538930 0.441568470 O5 O 0.495594190 0.525122390 0.618178520 O6 O 0.894100070 0.456914110 0.633357800 H1 H 0.910074000 0.693778200 0.424823760 H2 H 0.968037330 0.598279780 0.501667650 H3 H 0.263757950 0.718870000 0.474855550 H4 H 1.079250630 0.854388190 0.438652180 H5 H 0.234244380 0.809495220 0.399093140 H6 H 0.725617460 0.621368660 0.335772040 H7 H 0.374955710 0.974971440 0.411837830 H8 H 0.021337960 0.741969870 0.308951310 H9 H 1.207778790 1.010045960 0.450454670 H10 H 0.536808580 1.124922780 0.424913060 H11 H -0.148206750 0.673555170 0.225615220 H12 H 0.522772740 0.558662480 0.251166530 H13 H 0.992441680 0.513960900 0.572561350 H14 H 0.321451960 0.628835070 0.547012130 #END data_TH5_01670 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.2589 _cell_length_b 13.387 _cell_length_c 12.9201 _cell_angle_alpha 90.0 _cell_angle_beta 89.1894 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.709411160 0.596022560 0.730007660 C2 C 0.689152930 0.878256280 0.572954790 C3 C 0.614467060 0.454313750 0.677571640 C4 C 0.586731390 0.392019650 0.599204480 C5 C 0.729740510 0.706589760 0.581429020 C6 C 0.617642150 0.399090220 0.498550960 C7 C 0.658244700 0.871187790 0.673608660 C8 C 0.676319040 0.468464210 0.476158720 C9 C 0.796432470 0.574984470 0.724790980 C10 C 0.663223300 0.781085620 0.728308170 C11 C 0.766618200 0.609109600 0.543726440 C12 C 0.703354270 0.529661370 0.553963660 C13 C 0.922712270 0.533945480 0.788778260 C14 C 0.672388720 0.522576580 0.654799610 C15 C 0.843579300 0.551101220 0.806845450 C16 C 0.698774810 0.699507520 0.682263890 C17 C 0.725074960 0.795231210 0.526891360 C18 C 0.905435200 0.565260060 0.605438020 C19 C 0.827400170 0.582071340 0.623956090 C20 C 0.953624530 0.541022690 0.688126620 C21 C 1.085233900 0.499041020 0.749369770 C22 C 1.051371350 0.491291780 0.859629880 C23 C 0.614976310 1.047814900 0.669593070 C24 C 0.648829160 1.055555710 0.559325560 C25 C 0.530778610 0.264866630 0.436527100 C26 C 0.496912790 0.257126740 0.546787440 N1 N 0.528433670 0.321961650 0.617987520 N2 N 0.588310670 0.335659080 0.423007540 N3 N 0.972775490 0.509644120 0.868701830 N4 N 1.032657630 0.523357580 0.673724810 N5 N 0.623024630 0.955647280 0.716392070 N6 N 0.682903950 0.969342610 0.521415790 O1 O 1.091001850 0.470593410 0.932831920 O2 O 1.153072490 0.484781280 0.730710680 O3 O 0.583626160 1.117664770 0.711889390 O4 O 0.645674350 1.131850610 0.509750250 O5 O 0.508394360 0.212548360 0.366962560 O6 O 0.446308100 0.198367160 0.569082530 H1 H 0.685376290 0.590527340 0.808273430 H2 H 0.590146240 0.448237210 0.755233360 H3 H 0.699851280 0.473337380 0.397986050 H4 H 0.639107580 0.776403760 0.806184830 H5 H 0.790651800 0.614612710 0.465460590 H6 H 0.820231010 0.545433760 0.885055950 H7 H 0.748817600 0.801495610 0.448936110 H8 H 0.929945960 0.570551240 0.527817650 H9 H 0.600439450 0.951680070 0.789023000 H10 H 0.704953580 0.975581020 0.448672110 H11 H 1.055816720 0.528191370 0.601464880 H12 H 0.951290540 0.504268810 0.941811580 H13 H 0.505535840 0.316000870 0.690301000 H14 H 0.610061730 0.339901010 0.349953380 #END data_TH5_01671 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.4616 _cell_length_b 22.752 _cell_length_c 33.1541 _cell_angle_alpha 90.0 _cell_angle_beta 24.3925 _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 0.236360000 1.110043500 0.798426830 C2 C -0.054692360 1.193853040 0.931052520 C3 C 0.235252270 0.995740930 0.802359700 C4 C 0.242633560 0.942430740 0.776163930 C5 C 0.142194640 1.140981130 0.800276250 C6 C 0.257420200 0.942430910 0.723800810 C7 C -0.069477650 1.193855000 0.983414330 C8 C 0.264837000 0.995741120 0.697581460 C9 C 0.357879250 1.140993490 0.699676660 C10 C 0.022390040 1.167194710 0.943707100 C11 C 0.263724610 1.110044410 0.701518310 C12 C 0.257463310 1.048155480 0.723733750 C13 C 0.554753440 1.193878390 0.568909020 C14 C 0.242652540 1.048155280 0.776189800 C15 C 0.448088550 1.167210440 0.661031120 C16 C 0.127381350 1.140981760 0.852733540 C17 C 0.051977960 1.167191990 0.838925520 C18 C 0.477671710 1.167217010 0.556254930 C19 C 0.372690980 1.140995790 0.647219890 C20 C 0.569536490 1.193882440 0.516548500 C21 C 0.773166130 1.248388300 0.379302750 C22 C 0.756969590 1.248385730 0.436663030 C23 C -0.273103790 1.248366200 1.120657920 C24 C -0.256912850 1.248359350 1.063300790 C25 C 0.258054020 0.833452280 0.721349270 C26 C 0.241845600 0.833452200 0.778717880 N1 N 0.235674390 0.888377290 0.800719930 N2 N 0.264315770 0.888377260 0.699287120 N3 N 0.648474280 1.220914500 0.526611260 N4 N 0.677108580 1.220924260 0.425182790 N5 N -0.177062200 1.220887540 1.074787740 N6 N -0.148415660 1.220888350 0.973352440 O1 O 0.834012200 1.270893550 0.404918330 O2 O 0.863712940 1.270888990 0.299763780 O3 O -0.363628660 1.270883780 1.200183020 O4 O -0.333955990 1.270864690 1.095045020 O5 O 0.264739940 0.788453550 0.697495080 O6 O 0.235014570 0.788453400 0.802668360 H1 H 0.224860660 1.110044780 0.839143990 H2 H 0.223809830 0.995254170 0.842891630 H3 H 0.276280640 0.995254090 0.657048730 H4 H 0.010035260 1.167438040 0.984844850 H5 H 0.275215650 1.110045890 0.660806660 H6 H 0.437551090 1.167450790 0.700962180 H7 H 0.062518940 1.167436500 0.798992150 H8 H 0.490020420 1.167464340 0.515121160 H9 H -0.189038930 1.221241130 1.113463160 H10 H -0.139042180 1.221234820 0.936405650 H11 H 0.689092170 1.221275260 0.386502750 H12 H 0.639098780 1.221265970 0.563559420 H13 H 0.224976780 0.887676370 0.838546040 H14 H 0.274988860 0.887675800 0.661477300 #END data_TH5_01672 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 37.9932 _cell_length_b 8.6158 _cell_length_c 21.8299 _cell_angle_alpha 90.0 _cell_angle_beta 117.1774 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.417243920 0.861331450 0.161763420 C2 C 0.386587730 0.714227730 0.319797130 C3 C 0.471551870 0.704004330 0.147577490 C4 C 0.483833030 0.560575460 0.133798760 C5 C 0.383998950 0.689298770 0.208062460 C6 C 0.459465120 0.429787570 0.120404060 C7 C 0.410954260 0.845017760 0.333191360 C8 C 0.422791230 0.442290750 0.120776200 C9 C 0.376979820 0.881816050 0.098905780 C10 C 0.421857490 0.897970970 0.283562310 C11 C 0.372145690 0.619280470 0.136974360 C12 C 0.410900130 0.584289890 0.134426840 C13 C 0.325839120 1.011543830 0.001232920 C14 C 0.435311750 0.715314870 0.147844360 C15 C 0.363812050 1.011529940 0.057180850 C16 C 0.408410310 0.820322940 0.221481390 C17 C 0.373097120 0.636250140 0.256758780 C18 C 0.315049240 0.749828440 0.030381370 C19 C 0.352567060 0.750794110 0.085488000 C20 C 0.301470030 0.880761320 -0.012159350 C21 C 0.247617430 1.008352030 -0.113468320 C22 C 0.274312180 1.151620770 -0.098796180 C23 C 0.414755970 0.876856070 0.448986760 C24 C 0.388065990 0.733570200 0.434316270 C25 C 0.508344710 0.264154430 0.105319830 C26 C 0.535040190 0.407425110 0.119998680 N1 N 0.520071510 0.542802160 0.132907750 N2 N 0.472868110 0.289447350 0.106961590 N3 N 0.311122780 1.139210510 -0.042422240 N4 N 0.263915650 0.885866980 -0.068363370 N5 N 0.423684110 0.918985740 0.396588380 N6 N 0.376480100 0.665636540 0.370639710 O1 O 0.263674550 1.266564750 -0.134251600 O2 O 0.214743040 1.003927410 -0.161154140 O3 O 0.426959510 0.947123850 0.502643890 O4 O 0.378037400 0.684451140 0.475754080 O5 O 0.517892460 0.138648040 0.093259890 O6 O 0.566830720 0.401279430 0.120175200 H1 H 0.436191280 0.963030050 0.172179830 H2 H 0.490638070 0.804537350 0.157879630 H3 H 0.404151940 0.340333980 0.110344020 H4 H 0.440732880 0.999328350 0.294446640 H5 H 0.353198190 0.517583700 0.126562720 H6 H 0.382441070 1.113367850 0.067098360 H7 H 0.354245030 0.535122320 0.246903830 H8 H 0.295949380 0.649186790 0.019565470 H9 H 0.441295570 1.013602370 0.406998830 H10 H 0.358902150 0.571349380 0.361706700 H11 H 0.245979730 0.792282430 -0.078683830 H12 H 0.328380600 1.234517890 -0.033395390 H13 H 0.537992740 0.636217990 0.142497820 H14 H 0.455594050 0.193974120 0.097198170 #END data_TH5_01673 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 43.4167 _cell_length_b 12.3263 _cell_length_c 12.5236 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.615070500 0.712775980 0.840702560 C2 C 0.551136750 0.948781130 0.717848150 C3 C 0.606970600 0.511391350 0.784883850 C4 C 0.605157770 0.435350970 0.701950080 C5 C 0.594772360 0.829952240 0.699724630 C6 C 0.608836190 0.468739090 0.595710700 C7 C 0.547458800 0.915396920 0.824087730 C8 C 0.614330320 0.578202670 0.572293880 C9 C 0.646409810 0.765070490 0.819607430 C10 C 0.567618130 0.838751550 0.868174420 C11 C 0.621877950 0.774569150 0.644083680 C12 C 0.616083770 0.652715330 0.654631320 C13 C 0.697281670 0.830249470 0.860516360 C14 C 0.612399310 0.619266470 0.761062880 C15 C 0.669790810 0.780685440 0.893013650 C16 C 0.591087370 0.796505520 0.806155450 C17 C 0.574978410 0.905558400 0.655579960 C18 C 0.677150570 0.847507240 0.680429680 C19 C 0.650094630 0.798522920 0.713176860 C20 C 0.700959490 0.863644620 0.754279460 C21 C 0.753569750 0.932380020 0.791471830 C22 C 0.749540420 0.895800590 0.907850710 C23 C 0.502311890 1.036339640 0.847748750 C24 C 0.506339230 1.072903880 0.731362810 C25 C 0.601534620 0.280730660 0.529804350 C26 C 0.597502610 0.244156820 0.646185080 N1 N 0.599726740 0.325663160 0.721556360 N2 N 0.606851740 0.390340060 0.515756110 N3 N 0.721565560 0.847909360 0.931260510 N4 N 0.728689540 0.912604550 0.725464410 N5 N 0.523427290 0.960523110 0.883084600 N6 N 0.530553600 1.025199980 0.677287520 O1 O 0.769512980 0.908291950 0.973780900 O2 O 0.776901130 0.975328240 0.760441650 O3 O 0.482067380 1.071715100 0.903910900 O4 O 0.489447800 1.138731680 0.690556630 O5 O 0.600118110 0.217681900 0.456201780 O6 O 0.592723730 0.150638810 0.669542920 H1 H 0.612209960 0.686817050 0.923311980 H2 H 0.604090760 0.484698240 0.866852920 H3 H 0.617143780 0.603201350 0.489781320 H4 H 0.564569290 0.813453230 0.950497810 H5 H 0.624736680 0.800534030 0.561475310 H6 H 0.667177940 0.755133840 0.975441540 H7 H 0.577625310 0.931953080 0.573423010 H8 H 0.680231550 0.873660140 0.598379660 H9 H 0.520483470 0.937205290 0.959924840 H10 H 0.532920530 1.050091130 0.600686180 H11 H 0.731683240 0.937147440 0.649017730 H12 H 0.719245920 0.824232790 1.008251380 H13 H 0.597017730 0.300335970 0.797882740 H14 H 0.609458870 0.413230600 0.438645500 #END data_TH5_01674 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.8708 _cell_length_b 30.9911 _cell_length_c 9.209 _cell_angle_alpha 90.0 _cell_angle_beta 37.6961 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.695861950 0.369628620 0.911426570 C2 C 0.784351520 0.495482500 0.607776550 C3 C 0.876563400 0.320992310 0.718297410 C4 C 0.976902410 0.315639850 0.657240950 C5 C 0.755518470 0.445213660 0.848106320 C6 C 1.006867020 0.347994380 0.711489130 C7 C 0.754383110 0.463128990 0.553534410 C8 C 0.936526440 0.385735640 0.826843530 C9 C 0.592609510 0.378940480 1.177487010 C10 C 0.724833780 0.421572290 0.647535800 C11 C 0.751317790 0.429508150 1.011823510 C12 C 0.837651690 0.390756060 0.886457700 C13 C 0.394506840 0.371423260 1.592718720 C14 C 0.807631450 0.358342650 0.832115730 C15 C 0.479415350 0.359033980 1.356214970 C16 C 0.725498740 0.412801310 0.793761820 C17 C 0.784800730 0.486314980 0.756083260 C18 C 0.539368180 0.423779320 1.464768330 C19 C 0.622625930 0.411354670 1.231834090 C20 C 0.424467130 0.403779710 1.646967200 C21 C 0.221678100 0.397542060 2.077513390 C22 C 0.188856270 0.362098040 2.018085660 C23 C 0.782674660 0.513433730 0.303309820 C24 C 0.815515350 0.548875210 0.362712990 C25 C 1.182772530 0.305497040 0.533706350 C26 C 1.149953140 0.270055420 0.474262680 N1 N 1.049398700 0.278634190 0.542365930 N2 N 1.107446090 0.341309420 0.647447470 N3 N 0.279171860 0.352403590 1.779566950 N4 N 0.337208010 0.415084110 1.884653110 N5 N 0.755097250 0.473685240 0.405267950 N6 N 0.813139460 0.536359310 0.510358830 O1 O 0.090855530 0.344121740 2.170043450 O2 O 0.151030050 0.409089000 2.278983270 O3 O 0.781252140 0.520080630 0.176336810 O4 O 0.841468000 0.585047830 0.285207330 O5 O 1.268508230 0.302080900 0.483930280 O6 O 1.208353300 0.237113440 0.374940000 H1 H 0.672560990 0.344471480 0.869244310 H2 H 0.854144230 0.295749210 0.675505330 H3 H 0.960503570 0.410584940 0.868026940 H4 H 0.701771940 0.396758360 0.604432550 H5 H 0.774619100 0.454667630 1.053996520 H6 H 0.455310640 0.333951780 1.316132000 H7 H 0.808127310 0.511592630 0.796974040 H8 H 0.561648230 0.448792530 1.508673060 H9 H 0.733641470 0.450654920 0.364516620 H10 H 0.834975330 0.560055100 0.547934470 H11 H 0.357532060 0.438398300 1.926581350 H12 H 0.256220010 0.328990180 1.743142270 H13 H 1.028893420 0.254989610 0.501999710 H14 H 1.130210200 0.364390720 0.685453340 #END data_TH5_01675 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 20.2226 _cell_length_b 12.3433 _cell_length_c 32.1236 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.602421130 0.983380790 0.089822790 C2 C 0.468493990 0.799458090 0.166364980 C3 C 0.551722100 1.131231980 0.041671590 C4 C 0.514772350 1.226903060 0.038468060 C5 C 0.530624550 0.960383460 0.150436260 C6 C 0.489949320 1.276800500 0.074419440 C7 C 0.493318270 0.749558850 0.130414840 C8 C 0.502048310 1.231077330 0.113611690 C9 C 0.656733520 1.016636880 0.120352230 C10 C 0.537082070 0.805704390 0.104371360 C11 C 0.556480390 1.075725510 0.156358860 C12 C 0.538561130 1.136636800 0.116491340 C13 C 0.767494580 1.037290970 0.146474560 C14 C 0.563430180 1.086650400 0.080475040 C15 C 0.724057320 1.001926840 0.115324440 C16 C 0.555492550 0.910395230 0.114420590 C17 C 0.487407450 0.905556280 0.176311410 C18 C 0.674386510 1.101761980 0.187266210 C19 C 0.631865800 1.066621060 0.156369470 C20 C 0.742671910 1.087181410 0.182427200 C21 C 0.855678890 1.110817240 0.211033530 C22 C 0.882870900 1.056160860 0.171649610 C23 C 0.430448330 0.581335120 0.145156300 C24 C 0.403249090 0.636002040 0.184536790 C25 C 0.438615210 1.423687350 0.032801020 C26 C 0.465803480 1.369021710 -0.006582590 N1 N 0.501531810 1.275199570 0.000128690 N2 N 0.453445090 1.371857030 0.069771120 N3 N 0.835765380 1.024450380 0.142966800 N4 N 0.787679770 1.121091940 0.212613250 N5 N 0.473172530 0.643924350 0.121730230 N6 N 0.425089150 0.740582100 0.191372340 O1 O 0.941350000 1.042165950 0.166348670 O2 O 0.891504670 1.142374120 0.238540100 O3 O 0.415335930 0.490079930 0.135550050 O4 O 0.365470040 0.590296560 0.207736750 O5 O 0.406566140 1.506110800 0.031312740 O6 O 0.456400230 1.405895130 -0.040883180 H1 H 0.621722730 0.944579310 0.061868550 H2 H 0.570715710 1.093253350 0.013648030 H3 H 0.482607400 1.270348040 0.141248070 H4 H 0.556010730 0.766336850 0.076614650 H5 H 0.537176400 1.114519510 0.184313990 H6 H 0.743782830 0.963400970 0.087613220 H7 H 0.467906500 0.943440670 0.204215480 H8 H 0.655680790 1.140476040 0.215217910 H9 H 0.490690170 0.606824030 0.095875950 H10 H 0.406750080 0.775553820 0.217438070 H11 H 0.770489140 1.157260950 0.238747940 H12 H 0.854424530 0.988552020 0.117178530 H13 H 0.519126350 1.240087490 -0.026112060 H14 H 0.435194860 1.408817800 0.095453620 #END data_TH5_01676 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 13.9118 _cell_length_b 17.6104 _cell_length_c 11.8161 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.182108640 0.269614850 0.653983310 C2 C 0.450996500 0.207438930 0.808721110 C3 C 0.043369220 0.170557900 0.660481160 C4 C -0.018183830 0.126047470 0.726891140 C5 C 0.286667300 0.249502540 0.817619900 C6 C -0.012314200 0.129219570 0.845231070 C7 C 0.445128920 0.204269230 0.690382090 C8 C 0.055116400 0.176903500 0.897284490 C9 C 0.163297350 0.349097120 0.701025230 C10 C 0.359328130 0.223888990 0.635581420 C11 C 0.192973020 0.275485450 0.872997040 C12 C 0.115593810 0.220639750 0.831101960 C13 C 0.126931530 0.482586950 0.695682900 C14 C 0.109712230 0.217463040 0.712548160 C15 C 0.142331480 0.413689280 0.639200120 C16 C 0.280788140 0.246325400 0.699067140 C17 C 0.371070560 0.230233400 0.872388540 C18 C 0.154086870 0.420039790 0.875999790 C19 C 0.169180990 0.352276050 0.819579010 C20 C 0.132807590 0.485760810 0.814021680 C21 C 0.095587010 0.623503640 0.814054370 C22 C 0.089153450 0.620027350 0.684419030 C23 C 0.614249180 0.160778570 0.675669340 C24 C 0.620674330 0.164244130 0.805307510 C25 C -0.143852390 0.035121560 0.865553350 C26 C -0.150277000 0.031642180 0.735916310 N1 N -0.086318560 0.077815710 0.678719140 N2 N -0.074947600 0.083959150 0.907959430 N3 N 0.105582760 0.549346700 0.637446410 N4 N 0.116969290 0.555495410 0.866686330 N5 N 0.526399180 0.181278980 0.630437620 N6 N 0.537768240 0.187425500 0.859675200 O1 O 0.070992630 0.675394670 0.628100170 O2 O 0.082769240 0.681763830 0.865736700 O3 O 0.681523850 0.141448680 0.617923340 O4 O 0.693297870 0.147792600 0.855567400 O5 O -0.195587160 -0.002362090 0.925614930 O6 O -0.207357670 -0.008746120 0.687972240 H1 H 0.177547160 0.267148810 0.561965350 H2 H 0.038234730 0.167683420 0.568939160 H3 H 0.059072100 0.178936630 0.988957630 H4 H 0.355542080 0.221238950 0.543933350 H5 H 0.197542060 0.277950180 0.965014550 H6 H 0.137615350 0.411846900 0.547567730 H7 H 0.376371520 0.232496540 0.963955580 H8 H 0.158469680 0.423111290 0.967581900 H9 H 0.523250700 0.178715050 0.544922230 H10 H 0.543090880 0.189434070 0.945074200 H11 H 0.120966830 0.558671560 0.952107060 H12 H 0.101105590 0.547940620 0.551953340 H13 H -0.091395040 0.074910370 0.593356470 H14 H -0.071555390 0.085641120 0.993510740 #END data_TH5_01677 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 34.6778 _cell_length_b 11.5579 _cell_length_c 17.0574 _cell_angle_alpha 90.0 _cell_angle_beta 76.3892 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.149493280 0.653751650 0.000702710 C2 C 0.167020780 1.022713600 -0.008723470 C3 C 0.080913260 0.576859970 0.080479370 C4 C 0.039710720 0.574970650 0.089298770 C5 C 0.140473000 0.847045240 -0.050486630 C6 C 0.022502120 0.638374280 0.036278000 C7 C 0.184230560 0.959311110 0.044294910 C8 C 0.046477890 0.703736140 -0.025615860 C9 C 0.164497060 0.616858330 -0.087266180 C10 C 0.179465410 0.838968940 0.049800480 C11 C 0.117645340 0.771095180 -0.097423700 C12 C 0.087117100 0.705121610 -0.033886890 C13 C 0.202598320 0.507930880 -0.199150980 C14 C 0.104356870 0.641601480 0.019228720 C15 C 0.191990730 0.531149450 -0.116220410 C16 C 0.157713030 0.783528190 0.002628950 C17 C 0.145027850 0.965843110 -0.056295430 C18 C 0.157559620 0.658029060 -0.222318150 C19 C 0.147258550 0.680379230 -0.140383680 C20 C 0.185392060 0.571339180 -0.252172710 C21 C 0.223856610 0.462019400 -0.369979640 C22 C 0.242706390 0.392561180 -0.311896920 C23 C 0.212408540 1.137417150 0.089812050 C24 C 0.193552570 1.206874460 0.031737140 C25 C -0.044940250 0.572687760 0.106038480 C26 C -0.026089100 0.503238920 0.164124670 N1 N 0.014730290 0.511176570 0.149997040 N2 N -0.018605370 0.633999310 0.047289850 N3 N 0.230148390 0.422499370 -0.231484440 N4 N 0.196818350 0.545334040 -0.334195750 N5 N 0.205859420 1.019446840 0.090465770 N6 N 0.172524820 1.142264740 -0.012242960 O1 O 0.266781590 0.317241330 -0.335303160 O2 O 0.232222610 0.444551870 -0.441772910 O3 O 0.231563230 1.183273840 0.131746180 O4 O 0.196993670 1.310599160 0.025294700 O5 O -0.080302830 0.573271830 0.111705710 O6 O -0.045746470 0.445972020 0.218190810 H1 H 0.162875030 0.604452890 0.041929860 H2 H 0.093937180 0.527468960 0.121844170 H3 H 0.032858730 0.752511840 -0.066335430 H4 H 0.192908810 0.790698340 0.091036930 H5 H 0.104265050 0.820401670 -0.138649440 H6 H 0.205485770 0.481562700 -0.075690600 H7 H 0.131829330 1.015733180 -0.097148090 H8 H 0.144415970 0.706613750 -0.263877660 H9 H 0.218464300 0.974823670 0.129025590 H10 H 0.160271350 1.189212130 -0.050251800 H11 H 0.184644390 0.590396960 -0.373225540 H12 H 0.242828450 0.375993790 -0.193937560 H13 H 0.026728170 0.464962940 0.188757340 H14 H -0.031461250 0.679345790 0.009469000 #END data_TH5_01678 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 16.7917 _cell_length_b 16.7917 _cell_length_c 35.8626 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.132213690 0.018762760 0.742024180 C2 C -0.078954960 0.078510390 0.679954310 C3 C 0.125657410 -0.105136660 0.785524720 C4 C 0.113242610 -0.187352370 0.788835890 C5 C 0.038537540 -0.000238660 0.690579270 C6 C 0.095796180 -0.232970140 0.757134790 C7 C -0.061507830 0.124129990 0.711654270 C8 C 0.090743890 -0.196419620 0.722089670 C9 C 0.197855300 0.022279800 0.712537450 C10 C 0.006475600 0.107276050 0.732894050 C11 C 0.099924530 -0.065662100 0.683354230 C12 C 0.103077720 -0.115242440 0.719072370 C13 C 0.322621230 0.061339990 0.685118950 C14 C 0.120557290 -0.069542490 0.750830680 C15 C 0.268434070 0.064454370 0.714797190 C16 C 0.056015350 0.045462020 0.722337060 C17 C -0.028436910 0.015988280 0.669459030 C18 C 0.233520670 -0.026820290 0.651360660 C19 C 0.180376420 -0.023418040 0.680778300 C20 C 0.305173010 0.015727100 0.653416760 C21 C 0.432964470 0.053846620 0.623672960 C22 C 0.452076940 0.103815890 0.658400770 C23 C -0.181791340 0.207449890 0.702181120 C24 C -0.200908290 0.157470050 0.667456530 C25 C 0.087416140 -0.356537060 0.794827820 C26 C 0.106521760 -0.306563340 0.829555580 N1 N 0.117677090 -0.226187010 0.823136010 N2 N 0.083879580 -0.314554940 0.761726980 N3 N 0.394593370 0.102704020 0.685970370 N4 N 0.360791950 0.014347340 0.624557860 N5 N -0.113411860 0.185746540 0.721061000 N6 N -0.147205550 0.097380000 0.659652140 O1 O 0.513148670 0.141272820 0.661208900 O2 O 0.478119480 0.049662470 0.597552050 O3 O -0.223832990 0.261780650 0.712107120 O4 O -0.258881760 0.170154770 0.648455160 O5 O 0.076318590 -0.427474320 0.796551600 O6 O 0.111333760 -0.335864280 0.860212910 H1 H 0.145778610 0.054235620 0.766673600 H2 H 0.139131720 -0.070366170 0.810239580 H3 H 0.077203270 -0.232274990 0.697725050 H4 H 0.019438750 0.142951650 0.757385050 H5 H 0.086354690 -0.101131030 0.658704160 H6 H 0.282515380 0.099943820 0.739212100 H7 H -0.042482650 -0.018961400 0.644869590 H8 H 0.220587520 -0.061948770 0.626693350 H9 H -0.101588200 0.219213220 0.743881250 H10 H -0.160582950 0.064955140 0.636690690 H11 H 0.349020990 -0.018335190 0.601483820 H12 H 0.408017590 0.135906590 0.708680850 H13 H 0.130215300 -0.194023690 0.846281280 H14 H 0.071229730 -0.348278000 0.739087240 #END data_TH5_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 44.649 _cell_length_b 27.164 _cell_length_c 12.4318 _cell_angle_alpha 90.0 _cell_angle_beta 25.0282 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.360638710 0.870506050 0.345957440 C2 C 0.337564300 1.024240610 0.497592590 C3 C 0.390586150 0.810719360 0.405649510 C4 C 0.370672860 0.790869990 0.569989810 C5 C 0.295180430 0.940759180 0.631336960 C6 C 0.307401270 0.805861040 0.824877230 C7 C 0.400834480 1.009250470 0.242706820 C8 C 0.263978040 0.840718150 0.915688530 C9 C 0.295362710 0.859760260 0.489603190 C10 C 0.411162350 0.959646030 0.182447360 C11 C 0.243541030 0.898250920 0.817681160 C12 C 0.284033200 0.860122990 0.752193540 C13 C 0.229672690 0.830555890 0.550389590 C14 C 0.347418470 0.845104080 0.496846680 C15 C 0.294435610 0.837784590 0.392281650 C16 C 0.358565620 0.925741620 0.375990750 C17 C 0.284552320 0.989642980 0.692497010 C18 C 0.167827930 0.867786660 0.902309650 C19 C 0.231976580 0.874780000 0.744949630 C20 C 0.166401510 0.845549850 0.805271330 C21 C 0.095728870 0.816143630 0.879864330 C22 C 0.165039970 0.799720000 0.600649830 C23 C 0.447477960 1.094602210 0.092914730 C24 C 0.378169680 1.111022860 0.372136350 C25 C 0.328420960 0.750670300 0.912181020 C26 C 0.397735410 0.734251140 0.632956290 N1 N 0.412242190 0.756114730 0.487828610 N2 N 0.289677350 0.785154880 0.981578760 N3 N 0.225764270 0.808591980 0.461918750 N4 N 0.103198710 0.837639330 0.955660780 N5 N 0.452121360 1.044915310 0.055014220 N6 N 0.329556240 1.073953980 0.548760850 O1 O 0.165976460 0.780442630 0.510117660 O2 O 0.038921030 0.810541020 1.021958860 O3 O 0.494358300 1.123301200 -0.080226570 O4 O 0.367310860 1.153401110 0.431622990 O5 O 0.309482950 0.734435950 1.059505080 O6 O 0.436549460 0.704341150 0.547641210 H1 H 0.409837030 0.858850630 0.147762430 H2 H 0.439671200 0.798863840 0.208677450 H3 H 0.215107300 0.852073590 1.113332920 H4 H 0.460336630 0.948426380 -0.015478050 H5 H 0.194344370 0.909910110 1.015870170 H6 H 0.343112340 0.826043100 0.195253730 H7 H 0.235767790 1.001632260 0.889192020 H8 H 0.118547080 0.879259880 1.099893960 H9 H 0.498089800 1.034643200 -0.129931670 H10 H 0.284147280 1.085330620 0.731940630 H11 H 0.057073010 0.848271090 1.140124360 H12 H 0.271020000 0.797574070 0.278256350 H13 H 0.458092410 0.744935240 0.304240300 H14 H 0.244142950 0.795621690 1.166122380 #END data_TH5_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 30.0006 _cell_length_b 11.02 _cell_length_c 23.3132 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.115601830 0.456875990 0.138184060 C2 C 0.233385620 0.646191940 0.194046760 C3 C 0.042268200 0.581709700 0.129440170 C4 C 0.019845790 0.679267230 0.103878220 C5 C 0.178878400 0.592868010 0.122698980 C6 C 0.041836830 0.752690010 0.063751080 C7 C 0.211396010 0.572766780 0.234173320 C8 C 0.086273560 0.728634370 0.049145330 C9 C 0.131835700 0.386196590 0.085776070 C10 C 0.172894110 0.509095770 0.218301270 C11 C 0.156301540 0.592760920 0.063920540 C12 C 0.108154670 0.632168100 0.074580820 C13 C 0.143651230 0.212271950 0.025311950 C14 C 0.086123590 0.558611110 0.114779610 C15 C 0.126695720 0.263256790 0.075865760 C16 C 0.156848350 0.519312360 0.162898360 C17 C 0.216897970 0.656024260 0.138004090 C18 C 0.170704690 0.410173170 -0.004427060 C19 C 0.153868040 0.459750800 0.045577090 C20 C 0.165644970 0.285691980 -0.014813410 C21 C 0.178848700 0.109855910 -0.079018540 C22 C 0.154756920 0.029426650 -0.035061960 C23 C 0.266557780 0.624274530 0.309592070 C24 C 0.290644560 0.704718910 0.265635910 C25 C -0.025447600 0.880518200 0.050649170 C26 C -0.049536780 0.800092060 0.094610360 N1 N -0.024352720 0.706525250 0.117130240 N2 N 0.018246870 0.848756760 0.039399360 N3 N 0.139376140 0.088914050 0.013219070 N4 N 0.181982850 0.231139200 -0.064508740 N5 N 0.228970510 0.565660030 0.289435000 N6 N 0.271569560 0.707885790 0.211703250 O1 O 0.149741830 -0.078130990 -0.042471620 O2 O 0.193897600 0.069308650 -0.123053230 O3 O 0.279737620 0.613467770 0.358251040 O4 O 0.323888490 0.760944250 0.277675600 O5 O -0.043624900 0.965377160 0.027729310 O6 O -0.087782260 0.817952540 0.108320640 H1 H 0.098503300 0.399783840 0.169386480 H2 H 0.024939240 0.525425390 0.160451400 H3 H 0.102991730 0.786028520 0.018033510 H4 H 0.156122020 0.452505690 0.249692890 H5 H 0.173402700 0.649854700 0.032721190 H6 H 0.109724460 0.205620570 0.106649040 H7 H 0.234172900 0.713105440 0.107269510 H8 H 0.187785170 0.466207310 -0.035766220 H9 H 0.213452960 0.512985940 0.318882950 H10 H 0.287808720 0.761264790 0.183198340 H11 H 0.197941560 0.283005880 -0.093886570 H12 H 0.123574880 0.034740240 0.041796480 H13 H -0.040670450 0.654315000 0.146041780 H14 H 0.033687830 0.902580490 0.010351750 #END data_TH5_01681 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 17.3811 _cell_length_b 20.0941 _cell_length_c 11.7736 _cell_angle_alpha 90.0 _cell_angle_beta 52.1926 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.360124650 0.724831450 0.896950100 C2 C 0.238581520 0.716613270 0.670167220 C3 C 0.382772420 0.841775720 0.967759260 C4 C 0.339362930 0.901131070 1.043634430 C5 C 0.224551220 0.729886510 0.885250300 C6 C 0.238583640 0.910109350 1.123678720 C7 C 0.339359410 0.707632640 0.590123370 C8 C 0.181109100 0.859742650 1.127927890 C9 C 0.301025030 0.672711620 1.015183590 C10 C 0.382775040 0.709828070 0.658472730 C11 C 0.173610640 0.741447380 1.045087950 C12 C 0.224546330 0.801318430 1.052721850 C13 C 0.273049060 0.577161510 1.159176800 C14 C 0.325507530 0.792323400 0.972535250 C15 C 0.337551150 0.620853030 1.046544720 C16 C 0.325511580 0.720891270 0.805061520 C17 C 0.181108930 0.727797660 0.818648100 C18 C 0.135889480 0.638813430 1.206706050 C19 C 0.200063250 0.681704330 1.095369800 C20 C 0.172270130 0.586136500 1.239214890 C21 C 0.138716960 0.488071820 1.391394310 C22 C 0.249115970 0.478238700 1.303712620 C23 C 0.358535310 0.693515650 0.364677720 C24 C 0.248136790 0.703359830 0.452361550 C25 C 0.248153250 1.022694260 1.200677020 C26 C 0.358554260 1.012860910 1.112982120 N1 N 0.393716740 0.952552590 1.042428990 N2 N 0.198494050 0.969945580 1.197483630 N3 N 0.306014950 0.524100730 1.195254630 N4 N 0.110790880 0.541485240 1.350296800 N5 N 0.393707220 0.696643010 0.442688250 N6 N 0.198486090 0.714033800 0.597745560 O1 O 0.283234110 0.433470900 1.328445690 O2 O 0.080861220 0.451503360 1.489191480 O3 O 0.410453290 0.683754600 0.236643170 O4 O 0.208080400 0.701808480 0.397376420 O5 O 0.208105060 1.073108990 1.267391030 O6 O 0.410486710 1.055085850 1.106622240 H1 H 0.438487740 0.717849080 0.834707470 H2 H 0.460849970 0.835325500 0.906127230 H3 H 0.103159850 0.867194660 1.190215490 H4 H 0.460853210 0.702817220 0.595518280 H5 H 0.095248060 0.748428640 1.107321160 H6 H 0.415436820 0.613465470 0.985248920 H7 H 0.103159020 0.734685550 0.879621220 H8 H 0.057747110 0.645320670 1.269325280 H9 H 0.466574230 0.690066960 0.383464110 H10 H 0.125803290 0.720433450 0.654125980 H11 H 0.037830100 0.547334800 1.409053730 H12 H 0.378605990 0.516983300 1.138403230 H13 H 0.466587060 0.946794350 0.985079570 H14 H 0.125811260 0.977152020 1.255753230 #END data_TH5_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 23.3912 _cell_length_b 13.0162 _cell_length_c 29.6296 _cell_angle_alpha 90.0 _cell_angle_beta 44.9396 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.447474960 1.295759020 0.117221740 C2 C 0.325084550 1.204116630 0.307409190 C3 C 0.485989610 1.488731710 0.087407400 C4 C 0.528947370 1.572953210 0.080542570 C5 C 0.444302470 1.252215650 0.199259780 C6 C 0.575636700 1.562152280 0.093669080 C7 C 0.278395490 1.214913610 0.294282800 C8 C 0.579415050 1.467119690 0.113675960 C9 C 0.514297610 1.215272570 0.075090080 C10 C 0.315117510 1.244578930 0.233174440 C11 C 0.533882890 1.275768810 0.141515960 C12 C 0.536825860 1.384395670 0.120329480 C13 C 0.594628950 1.085579380 -0.006382230 C14 C 0.490053450 1.395215610 0.107178000 C15 C 0.530776330 1.156378730 0.028134520 C16 C 0.397528870 1.263034660 0.186109930 C17 C 0.408546750 1.222970910 0.259441320 C18 C 0.624197700 1.134756470 0.054404980 C19 C 0.561069820 1.204448910 0.088241660 C20 C 0.641314850 1.074772720 0.006746870 C21 C 0.726308280 0.940592810 -0.076622290 C22 C 0.675164010 0.952428420 -0.091003070 C23 C 0.153325150 1.165816890 0.405143400 C24 C 0.204470580 1.153998220 0.419524760 C25 C 0.617893180 1.744862990 0.066846760 C26 C 0.566741560 1.756696940 0.052472110 N1 N 0.526926670 1.668893260 0.060774870 N2 N 0.617369120 1.647971530 0.086203680 N3 N 0.613802130 1.024340870 -0.054194120 N4 N 0.704237720 1.003404090 -0.028759260 N5 N 0.195587220 1.195376690 0.343432320 N6 N 0.286031090 1.174452630 0.368858400 O1 O 0.688033220 0.902162340 -0.131675310 O2 O 0.781794920 0.880479810 -0.105321380 O3 O 0.081298660 1.150242250 0.445184830 O4 O 0.175053410 1.128589600 0.471549620 O5 O 0.655711080 1.815597430 0.061518270 O6 O 0.561936470 1.837293390 0.035173900 H1 H 0.411169310 1.304155440 0.107016110 H2 H 0.450028050 1.497910030 0.077121470 H3 H 0.615735190 1.459578210 0.123715720 H4 H 0.278425350 1.252718820 0.223512080 H5 H 0.570183320 1.267369460 0.151726270 H6 H 0.495005880 1.164147220 0.017596050 H7 H 0.444140700 1.214386550 0.270100360 H8 H 0.660706440 1.125792960 0.064194030 H9 H 0.161083420 1.202850710 0.334668120 H10 H 0.318958670 1.166340880 0.379053050 H11 H 0.738486000 0.994744060 -0.019820650 H12 H 0.580616900 1.031279710 -0.064211800 H13 H 0.493458530 1.677875180 0.051128590 H14 H 0.651340420 1.641352330 0.095508090 #END data_TH5_01683 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 21.0602 _cell_length_b 21.0602 _cell_length_c 36.2847 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.336720680 0.170145980 0.545387560 C2 C 0.178306810 0.053185470 0.577254330 C3 C 0.439812340 0.161930030 0.584659200 C4 C 0.489068280 0.123527760 0.597970460 C5 C 0.280217520 0.068871570 0.548739490 C6 C 0.491271990 0.058983730 0.588616140 C7 C 0.176101520 0.117729230 0.586607560 C8 C 0.444221130 0.032774130 0.565941780 C9 C 0.341392540 0.159042200 0.503843510 C10 C 0.226384280 0.157974800 0.576916330 C11 C 0.340798240 0.050693100 0.528075460 C12 C 0.395774850 0.071015050 0.552925720 C13 C 0.347763280 0.186817150 0.439645840 C14 C 0.393567900 0.135676060 0.562296340 C15 C 0.343450290 0.205087630 0.476694710 C16 C 0.278009090 0.133531720 0.558110360 C17 C 0.230796510 0.028817020 0.558198980 C18 C 0.347852920 0.075933840 0.457975650 C19 C 0.343597870 0.094381400 0.494471940 C20 C 0.349962530 0.122273470 0.430291100 C21 C 0.356639680 0.147882210 0.363681060 C22 C 0.354228190 0.218586990 0.373928730 C23 C 0.070943730 0.104583920 0.616430810 C24 C 0.073362180 0.033876540 0.606187570 C25 C 0.589804280 0.043436650 0.624959600 C26 C 0.587387290 0.114141120 0.635209270 N1 N 0.536856880 0.147588280 0.620600200 N2 N 0.541125470 0.022557540 0.602480310 N3 N 0.349989010 0.231290770 0.411211650 N4 N 0.354246790 0.106259810 0.393090080 N5 N 0.122965230 0.139922360 0.605564940 N6 N 0.127234510 0.014893760 0.587443670 O1 O 0.355934700 0.259885590 0.350876840 O2 O 0.360366570 0.130276440 0.332092410 O3 O 0.026555220 0.127339660 0.632823750 O4 O 0.030992410 -0.002277520 0.614050530 O5 O 0.631443020 0.008831800 0.635889510 O6 O 0.627008740 0.138441380 0.654681650 H1 H 0.335005390 0.220333580 0.552661110 H2 H 0.438547120 0.211838730 0.592063690 H3 H 0.446366350 -0.017245760 0.558865590 H4 H 0.224208610 0.207865980 0.584289260 H5 H 0.342508760 0.000504900 0.520802920 H6 H 0.341777130 0.255179700 0.483640810 H7 H 0.232032630 -0.021219180 0.551088440 H8 H 0.349583680 0.026097980 0.450438590 H9 H 0.120697080 0.186428180 0.612506380 H10 H 0.128154240 -0.031820150 0.580878860 H11 H 0.355880290 0.059835190 0.385909260 H12 H 0.348438230 0.278084280 0.417541450 H13 H 0.535893150 0.194115210 0.627596340 H14 H 0.543349300 -0.024132420 0.595963120 #END data_TH5_01684 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 29.6072 _cell_length_b 29.6072 _cell_length_c 13.3404 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.283340430 0.146581090 0.429914280 C2 C 0.244025230 0.166951890 0.737306650 C3 C 0.328337450 0.073505450 0.387616880 C4 C 0.329510370 0.026193000 0.387161460 C5 C 0.235528590 0.131865800 0.575773670 C6 C 0.292509660 0.001489930 0.423116210 C7 C 0.281024590 0.191656110 0.701352140 C8 C 0.254298060 0.024073440 0.459566730 C9 C 0.239819020 0.156149230 0.372041850 C10 C 0.295277840 0.186340380 0.601889410 C11 C 0.214862530 0.100863090 0.496457500 C12 C 0.253423400 0.070776320 0.459748500 C13 C 0.192263790 0.190393150 0.247150680 C14 C 0.290490620 0.095524020 0.423726870 C15 C 0.234745790 0.185478150 0.292145140 C16 C 0.272595510 0.156613790 0.539754620 C17 C 0.221238070 0.136905760 0.673837260 C18 C 0.160705110 0.136050930 0.364097230 C19 C 0.202750820 0.131402850 0.408063610 C20 C 0.155262350 0.165692740 0.283109140 C21 C 0.104513700 0.199830060 0.156051510 C22 C 0.145046860 0.226889500 0.116662910 C23 C 0.291508200 0.228986080 0.866168920 C24 C 0.250978870 0.201920120 0.905558980 C25 C 0.331004310 -0.071131020 0.387136090 C26 C 0.371538600 -0.044069650 0.347756490 N1 N 0.366816280 0.002332910 0.351613220 N2 N 0.295141440 -0.045520450 0.421263920 N3 N 0.185305600 0.219486110 0.166432470 N4 N 0.113627860 0.171638960 0.236092120 N5 N 0.302688400 0.221158540 0.767109410 N6 N 0.231013300 0.173306260 0.836755610 O1 O 0.141704490 0.252745510 0.047084600 O2 O 0.067404880 0.203136600 0.119277000 O3 O 0.311987320 0.255192050 0.918520400 O4 O 0.237695350 0.205572460 0.990730490 O5 O 0.330748310 -0.111903190 0.388001560 O6 O 0.405055110 -0.062295940 0.315822850 H1 H 0.312110830 0.165790430 0.401958590 H2 H 0.357159040 0.092309200 0.359612690 H3 H 0.225835950 0.004631320 0.487232770 H4 H 0.323959490 0.205624610 0.574801940 H5 H 0.186092300 0.081655590 0.524420180 H6 H 0.263170220 0.204756760 0.263734230 H7 H 0.192634080 0.117945020 0.702413510 H8 H 0.131843030 0.117088330 0.391359140 H9 H 0.329461710 0.239231890 0.742213070 H10 H 0.204351550 0.155697180 0.863788670 H11 H 0.086593280 0.154027480 0.261227610 H12 H 0.211709880 0.237552750 0.139642610 H13 H 0.393797260 0.019712370 0.325420810 H14 H 0.268681920 -0.063819220 0.446988420 #END data_TH5_01685 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.609 _cell_length_b 18.6859 _cell_length_c 22.9499 _cell_angle_alpha 90.0 _cell_angle_beta 48.551 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.018705210 0.779609370 0.599773220 C2 C 0.129745360 0.816588630 0.382281860 C3 C -0.216712200 0.847551420 0.721431650 C4 C -0.375008060 0.860941110 0.771826800 C5 C -0.021812240 0.762507380 0.508823480 C6 C -0.465569750 0.826758260 0.759992270 C7 C 0.220310430 0.850769420 0.394114420 C8 C -0.397929660 0.779151840 0.697749050 C9 C 0.022769860 0.698058040 0.603428790 C10 C 0.189260400 0.840626080 0.463849970 C11 C -0.148897440 0.716346770 0.577869810 C12 C -0.241612810 0.766246130 0.648287670 C13 C 0.095328160 0.583495420 0.618227190 C14 C -0.150887990 0.800489660 0.660144520 C15 C 0.104024690 0.658356060 0.616684830 C16 C 0.068913970 0.796751250 0.520678390 C17 C 0.008033660 0.772226000 0.440171070 C18 C -0.077176860 0.589954160 0.592995300 C19 C -0.067950920 0.663812830 0.591570040 C20 C 0.004775830 0.549312020 0.606387390 C21 C 0.075313840 0.429625700 0.621095940 C22 C 0.174514440 0.467072090 0.634063140 C23 C 0.380794040 0.908102700 0.264223860 C24 C 0.281573370 0.870663740 0.251264400 C25 C -0.700818450 0.887487160 0.874544320 C26 C -0.601609240 0.924937500 0.887504800 N1 N -0.447114050 0.907886680 0.834471800 N2 N -0.622544480 0.841671140 0.811546350 N3 N 0.174896660 0.540957010 0.631346500 N4 N -0.000512360 0.474738660 0.608408010 N5 N 0.340190820 0.894420220 0.334956170 N6 N 0.164763070 0.828202590 0.312032050 O1 O 0.246753300 0.433922770 0.645768120 O2 O 0.064886340 0.365280310 0.622011570 O3 O 0.486618390 0.946691240 0.215751770 O4 O 0.304721940 0.878067740 0.191999660 O5 O -0.837491240 0.897651500 0.916665670 O6 O -0.655624440 0.966308750 0.940419300 H1 H 0.089126770 0.806188870 0.608973300 H2 H -0.147639910 0.874289170 0.731108380 H3 H -0.469065750 0.752970540 0.689101600 H4 H 0.260062580 0.867336870 0.472427720 H5 H -0.219311470 0.689769240 0.568663830 H6 H 0.174456660 0.684290520 0.625918290 H7 H -0.061371470 0.746012740 0.430426600 H8 H -0.146938180 0.562965310 0.583896940 H9 H 0.406597810 0.919458450 0.342662100 H10 H 0.100361050 0.803878550 0.302651700 H11 H -0.065427690 0.449294460 0.599960040 H12 H 0.240778160 0.564882770 0.639988710 H13 H -0.383197800 0.932980430 0.843751220 H14 H -0.689427660 0.817389980 0.803739840 #END data_TH5_01686 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.2789 _cell_length_b 8.9926 _cell_length_c 33.7375 _cell_angle_alpha 90.0 _cell_angle_beta 66.4141 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.420371800 0.605731740 0.427187420 C2 C 0.380987700 0.613171450 0.312246020 C3 C 0.528606000 0.480146340 0.421837680 C4 C 0.597178360 0.477524410 0.402196340 C5 C 0.436239870 0.702509950 0.355941710 C6 C 0.630960480 0.582022340 0.370191130 C7 C 0.347203870 0.508677620 0.344251340 C8 C 0.596205580 0.689248210 0.357792900 C9 C 0.407047880 0.766085150 0.443397460 C10 C 0.358139550 0.501370700 0.382318310 C11 C 0.482892380 0.799127630 0.367954540 C12 C 0.528531770 0.691037620 0.377343170 C13 C 0.359808630 0.964346350 0.494266170 C14 C 0.494688660 0.586352650 0.409406850 C15 C 0.366736720 0.812119730 0.484620780 C16 C 0.402396250 0.597824930 0.388004490 C17 C 0.425742950 0.710474580 0.318273070 C18 C 0.434329280 1.021224830 0.420576870 C19 C 0.440889070 0.870773160 0.411334070 C20 C 0.393586750 1.068845190 0.462260550 C21 C 0.346481200 1.278095130 0.513197520 C22 C 0.309476880 1.163621320 0.548257880 C23 C 0.288658670 0.411720370 0.300712560 C24 C 0.325672510 0.526181630 0.265649720 C25 C 0.738184890 0.474706650 0.361251600 C26 C 0.701177540 0.360225740 0.396309660 N1 N 0.633732740 0.372861260 0.413517870 N2 N 0.699173540 0.575285670 0.351518910 N3 N 0.319813850 1.016696240 0.535285300 N4 N 0.385245310 1.219126360 0.473285010 N5 N 0.303140960 0.414086690 0.336892550 N6 N 0.368580310 0.616513660 0.274895670 O1 O 0.273943760 1.200282070 0.584525640 O2 O 0.341785820 1.410122890 0.520258280 O3 O 0.249725860 0.326077090 0.296712320 O4 O 0.317583080 0.535887070 0.232435460 O5 O 0.797208910 0.475997800 0.343578280 O6 O 0.729369060 0.266128940 0.407841390 H1 H 0.394102370 0.524477380 0.452073460 H2 H 0.502926750 0.398755620 0.446581020 H3 H 0.622828560 0.769636810 0.332983760 H4 H 0.331734310 0.420066030 0.406891930 H5 H 0.509158970 0.880378790 0.343066690 H6 H 0.340371090 0.732138360 0.509630980 H7 H 0.451638760 0.790957860 0.293296630 H8 H 0.460258960 1.103030590 0.396035030 H9 H 0.278376830 0.338041920 0.359716310 H10 H 0.392613320 0.691379290 0.251493810 H11 H 0.409326780 1.295902020 0.450510660 H12 H 0.295104390 0.942547930 0.558734060 H13 H 0.610016390 0.296663880 0.436577510 H14 H 0.724248480 0.650020700 0.328358210 #END data_TH5_01687 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 21.2349 _cell_length_b 21.2349 _cell_length_c 21.2349 _cell_angle_alpha 116.3983 _cell_angle_beta 116.3983 _cell_angle_gamma 116.3983 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.265563880 0.701057830 0.422923830 C2 C -0.058915020 0.498865270 0.098720660 C3 C 0.262972200 0.590013730 0.446523140 C4 C 0.242377010 0.501291080 0.404671740 C5 C 0.113204790 0.564351870 0.214413390 C6 C 0.206214830 0.432357110 0.305999240 C7 C -0.022752060 0.567801450 0.197392520 C8 C 0.190606580 0.452071270 0.249073000 C9 C 0.353863480 0.773109520 0.440052920 C10 C 0.082152470 0.635356410 0.305162530 C11 C 0.198636790 0.573480310 0.240308070 C12 C 0.211122350 0.539817260 0.290958950 C13 C 0.530887390 0.946125800 0.540766870 C14 C 0.247352190 0.608877390 0.389811240 C15 C 0.459708950 0.893354510 0.539325570 C16 C 0.149431950 0.633410540 0.313263110 C17 C 0.009788120 0.497410710 0.107711500 C18 C 0.387343400 0.755419420 0.341876170 C19 C 0.317634480 0.704051950 0.341200630 C20 C 0.494722460 0.877193980 0.442092380 C21 C 0.675505630 1.052304740 0.541291260 C22 C 0.715120780 1.127817070 0.649383410 C23 C -0.198465080 0.503545480 0.082762370 C24 C -0.238086310 0.428019100 -0.025332960 C25 C 0.199359920 0.318209970 0.316678140 C26 C 0.238965170 0.393718480 0.424764530 N1 N 0.256782000 0.478609410 0.458542000 N2 N 0.186728970 0.345073330 0.267398960 N3 N 0.638355960 1.066914140 0.638540200 N4 N 0.568296670 0.933383040 0.447390950 N5 N -0.093824750 0.566588450 0.184430290 N6 N -0.163872070 0.433058070 -0.006707670 O1 O 0.806982490 1.232938250 0.737313710 O2 O 0.734372900 1.094513320 0.539176720 O3 O -0.255219760 0.507127580 0.078517460 O4 O -0.327857340 0.368667030 -0.119638170 O5 O 0.180711600 0.240959140 0.277986830 O6 O 0.253301870 0.379368680 0.476116870 H1 H 0.293681150 0.754659360 0.499647650 H2 H 0.290946430 0.642883460 0.522977120 H3 H 0.162588130 0.398212070 0.172757530 H4 H 0.109351470 0.688415640 0.381011290 H5 H 0.170512280 0.519876560 0.163579300 H6 H 0.488519700 0.947512150 0.616174590 H7 H -0.018996920 0.443748270 0.030795860 H8 H 0.360161740 0.702855320 0.265954460 H9 H -0.068846520 0.615940230 0.254920030 H10 H -0.191126630 0.382840510 -0.078728530 H11 H 0.543357210 0.884751800 0.376805090 H12 H 0.665641190 1.117840210 0.710461200 H13 H 0.282845760 0.527664210 0.529884810 H14 H 0.160578290 0.294577690 0.196241200 #END data_TH5_01688 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.5194 _cell_length_b 13.4252 _cell_length_c 33.9864 _cell_angle_alpha 90.0 _cell_angle_beta 24.9707 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.345924920 1.096812800 0.301538440 C2 C 0.169677420 1.013551390 0.547485440 C3 C 0.388470650 0.957616860 0.216097180 C4 C 0.350900060 0.885388610 0.220547930 C5 C 0.184374240 1.053796230 0.466779100 C6 C 0.243699090 0.871765110 0.303254650 C7 C 0.276876650 1.027178010 0.464780760 C8 C 0.173956910 0.930353310 0.381597720 C9 C 0.290404870 1.190530800 0.332261030 C10 C 0.337994640 1.054294940 0.382650200 C11 C 0.147526000 1.071599580 0.454605970 C12 C 0.211701020 1.001467220 0.376602060 C13 C 0.273191340 1.360506960 0.324858980 C14 C 0.319095750 1.015116710 0.293745230 C15 C 0.335478090 1.281609870 0.287232210 C16 C 0.291767670 1.067445190 0.383924280 C17 C 0.123478710 1.027028910 0.548150470 C18 C 0.120964960 1.254353820 0.452735500 C19 C 0.183009270 1.176884330 0.415119270 C20 C 0.165989760 1.346886410 0.407568770 C21 C 0.143231290 1.521450410 0.403804110 C22 C 0.260665480 1.536372160 0.313200890 C23 C 0.266741040 0.986353620 0.544105700 C24 C 0.149308270 0.971416980 0.634704790 C25 C 0.271465660 0.737385930 0.231683650 C26 C 0.388900320 0.752304650 0.141083880 N1 N 0.417441060 0.825445370 0.144335870 N2 N 0.209778590 0.799053120 0.304550120 N3 N 0.314672140 1.453798020 0.282280620 N4 N 0.107005850 1.427413800 0.442503960 N5 N 0.319542930 1.012979860 0.467329300 N6 N 0.111882530 0.986591880 0.627541080 O1 O 0.302297440 1.614939080 0.272277590 O2 O 0.087030970 1.587580280 0.438353960 O3 O 0.309359290 0.975462340 0.540752370 O4 O 0.094092100 0.948069670 0.706829190 O5 O 0.236124140 0.675933390 0.238250200 O6 O 0.451398140 0.703274460 0.072171320 H1 H 0.429280920 1.107406910 0.237229410 H2 H 0.471602280 0.967568050 0.151735290 H3 H 0.091119090 0.919208170 0.445284400 H4 H 0.420911360 1.064654640 0.318998870 H5 H 0.064169230 1.061004410 0.518918770 H6 H 0.418385150 1.292936260 0.223171270 H7 H 0.040425410 1.016299210 0.612546590 H8 H 0.037900070 1.244592760 0.516728380 H9 H 0.396856790 1.022558200 0.408140710 H10 H 0.034372780 0.976482350 0.687798480 H11 H 0.029479190 1.418703470 0.502179520 H12 H 0.391971410 1.464762660 0.222507330 H13 H 0.495065720 0.834413090 0.084129510 H14 H 0.132577210 0.788351930 0.363789970 #END data_TH5_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,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 9.0624 _cell_length_b 17.7938 _cell_length_c 16.683 _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 0.485425140 0.998443100 0.601560920 C2 C 0.323872180 1.210713230 0.688939690 C3 C 0.674091940 0.926507880 0.690720620 C4 C 0.704279070 0.892216080 0.764530790 C5 C 0.328638860 1.075554220 0.687976210 C6 C 0.596329370 0.890810980 0.824693740 C7 C 0.431816960 1.212119060 0.628775320 C8 C 0.458081700 0.923698150 0.811110320 C9 C 0.344674370 0.957742020 0.575769450 C10 C 0.488304010 1.144671700 0.598148750 C11 C 0.285640250 0.995843680 0.712905380 C12 C 0.429214440 0.957427070 0.738090010 C13 C 0.182390060 0.889242690 0.488130840 C14 C 0.537358280 0.958833360 0.677817730 C15 C 0.318202800 0.924484090 0.502237530 C16 C 0.436781400 1.076962390 0.627704470 C17 C 0.272294160 1.141858690 0.718541940 C18 C 0.102185490 0.921679070 0.622620860 C19 C 0.236526620 0.956336570 0.636039920 C20 C 0.074436160 0.887841840 0.548291110 C21 C -0.097886110 0.817162150 0.460775490 C22 C 0.020370790 0.818699070 0.394871500 C23 C 0.431931830 1.351504740 0.626939980 C24 C 0.313690720 1.349964850 0.692853830 C25 C 0.763351320 0.822097520 0.916899980 C26 C 0.881610100 0.823642100 0.850995940 N1 N 0.840257270 0.858823270 0.780649180 N2 N 0.631145750 0.856102360 0.897193670 N3 N 0.150054460 0.854878410 0.415107150 N4 N -0.059070560 0.852167400 0.531645780 N5 N 0.479909920 1.281880300 0.601105220 N6 N 0.270797250 1.279157120 0.717646460 O1 O 0.000600120 0.790184450 0.330095010 O2 O -0.216166790 0.787355660 0.450909120 O3 O 0.479093320 1.409672470 0.599903610 O4 O 0.262355560 1.406849350 0.720739080 O5 O 0.785196000 0.793127840 0.981249260 O6 O 1.001985850 0.795966060 0.860441010 H1 H 0.569362190 0.999537430 0.554779130 H2 H 0.758423480 0.927286830 0.644546090 H3 H 0.375287890 0.922304860 0.858082690 H4 H 0.571846770 1.146382710 0.551581380 H5 H 0.201702160 0.994755400 0.759686780 H6 H 0.401024370 0.925253170 0.455263100 H7 H 0.188705350 1.141393360 0.765118130 H8 H 0.017869960 0.920280430 0.668787550 H9 H 0.557823720 1.283789760 0.557662490 H10 H 0.192817640 1.279035450 0.761101870 H11 H -0.138100270 0.850698490 0.574509550 H12 H 0.226932500 0.855440990 0.371080140 H13 H 0.919325940 0.859406460 0.737782480 H14 H 0.554302120 0.854648000 0.941215280 #END data_TH5_01690 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 33.1442 _cell_length_b 25.6179 _cell_length_c 14.1583 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.519548810 0.743637390 0.424342030 C2 C 0.530189630 0.854135730 0.652088250 C3 C 0.536747940 0.776223870 0.254941540 C4 C 0.565573960 0.797572800 0.193712310 C5 C 0.558441090 0.794763640 0.538291180 C6 C 0.604422990 0.809041980 0.226900260 C7 C 0.491340730 0.842665580 0.618903540 C8 C 0.614486180 0.799175770 0.321352560 C9 C 0.541660620 0.695630830 0.462184530 C10 C 0.486122820 0.806982770 0.544895850 C11 C 0.591447190 0.764863930 0.485764660 C12 C 0.585852370 0.778101550 0.381304750 C13 C 0.551296480 0.605314650 0.502816840 C14 C 0.546933370 0.766610650 0.348056290 C15 C 0.527011260 0.645120360 0.465730590 C16 C 0.519522080 0.783273630 0.505044760 C17 C 0.563862960 0.829934800 0.611303060 C18 C 0.604747360 0.668070570 0.532150390 C19 C 0.580579420 0.707120790 0.495435930 C20 C 0.590144300 0.616783970 0.536010930 C21 C 0.601896500 0.524225240 0.579436490 C22 C 0.559339820 0.511661430 0.543076920 C23 C 0.460400630 0.903319910 0.734664950 C24 C 0.502958940 0.915888830 0.771012250 C25 C 0.625451690 0.841508520 0.069366080 C26 C 0.582893030 0.828948320 0.033011970 N1 N 0.556881540 0.808028650 0.099237990 N2 N 0.632137150 0.830246990 0.163527350 N3 N 0.538001940 0.553759760 0.508021260 N4 N 0.613255460 0.575978070 0.572326550 N5 N 0.458711270 0.867652020 0.661550610 N6 N 0.533966400 0.889867760 0.725839460 O1 O 0.545699260 0.467982660 0.545212300 O2 O 0.623712770 0.491012080 0.611847640 O3 O 0.430662180 0.923350220 0.767985210 O4 O 0.508677420 0.946395380 0.834606310 O5 O 0.651094210 0.859934360 0.018814750 O6 O 0.573077070 0.836914750 -0.047824860 H1 H 0.489340500 0.734719500 0.398538410 H2 H 0.506760730 0.767486410 0.228539270 H3 H 0.644644910 0.808197750 0.346332690 H4 H 0.455919470 0.798378550 0.519729380 H5 H 0.621654210 0.773784180 0.511573850 H6 H 0.496982950 0.635825990 0.440221640 H7 H 0.593806240 0.839085910 0.637519320 H8 H 0.634863810 0.676533550 0.558034490 H9 H 0.430470230 0.859760120 0.638342760 H10 H 0.561834160 0.898544590 0.750553830 H11 H 0.641373200 0.583661180 0.596562060 H12 H 0.510011100 0.544879440 0.484326370 H13 H 0.528948920 0.799958980 0.074252310 H14 H 0.660314250 0.838736370 0.186469810 #END data_TH5_01691 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.4461 _cell_length_b 13.7035 _cell_length_c 18.1631 _cell_angle_alpha 90.0 _cell_angle_beta 131.0868 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.332339960 0.714911570 0.354436600 C2 C 0.319989890 0.698378440 0.105057380 C3 C 0.234232110 0.755171530 0.322298490 C4 C 0.174927930 0.728695930 0.276476410 C5 C 0.305013720 0.632755850 0.210562420 C6 C 0.149639790 0.644185380 0.218931080 C7 C 0.345279850 0.782887010 0.162603540 C8 C 0.183628650 0.586063930 0.207145260 C9 C 0.367011730 0.622308090 0.411547560 C10 C 0.350397040 0.792137990 0.244631770 C11 C 0.285539060 0.558506740 0.247935820 C12 C 0.242125270 0.612731340 0.252625990 C13 C 0.444565400 0.525316070 0.550783540 C14 C 0.267459510 0.697393580 0.310276960 C15 C 0.418104400 0.616483350 0.509351480 C16 C 0.330348010 0.717418100 0.268211400 C17 C 0.299790770 0.623027680 0.129477680 C18 C 0.367506950 0.447376340 0.394200880 C19 C 0.341679410 0.537644670 0.353897720 C20 C 0.419280210 0.440806240 0.493237560 C21 C 0.498032060 0.336874090 0.634066100 C22 C 0.525732140 0.429451410 0.697104410 C23 C 0.361913030 0.854475820 0.056556250 C24 C 0.334203410 0.761902560 -0.006489460 C25 C 0.053070600 0.672512120 0.181373130 C26 C 0.080771280 0.765094450 0.244405560 N1 N 0.139478350 0.784343540 0.286177060 N2 N 0.090491150 0.620636380 0.174702500 N3 N 0.496075340 0.515365760 0.648960970 N4 N 0.447095340 0.351657940 0.537484580 N5 N 0.364774660 0.855997080 0.135598760 N6 N 0.315789630 0.692289260 0.024129160 O1 O 0.570288970 0.426764630 0.782647610 O2 O 0.519505380 0.257059010 0.667095520 O3 O 0.379832310 0.920927530 0.037903360 O4 O 0.329030190 0.751233950 -0.077674100 O5 O 0.002149220 0.647322210 0.140719120 O6 O 0.052926320 0.817043760 0.256258100 H1 H 0.352004290 0.780624820 0.399181640 H2 H 0.253382650 0.820734310 0.366691860 H3 H 0.163626290 0.520789540 0.162441970 H4 H 0.370041300 0.857860610 0.288690720 H5 H 0.265875830 0.492796080 0.203186510 H6 H 0.438035090 0.681457130 0.554539670 H7 H 0.280284890 0.557908660 0.084446420 H8 H 0.348290970 0.381510550 0.350294580 H9 H 0.383138910 0.917455600 0.176459080 H10 H 0.297623930 0.631697200 -0.018126630 H11 H 0.429348630 0.289987440 0.496853210 H12 H 0.514851390 0.575751680 0.691438220 H13 H 0.157123390 0.845587240 0.327496470 H14 H 0.071615180 0.559818840 0.132920460 #END data_TH5_01692 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 22.6259 _cell_length_b 22.6259 _cell_length_c 22.6259 _cell_angle_alpha 48.8068 _cell_angle_beta 48.8068 _cell_angle_gamma 48.8068 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.127673110 0.465706910 0.636493190 C2 C 0.362485880 0.263231270 0.671324330 C3 C 0.125462800 0.531268790 0.490553020 C4 C 0.135006960 0.518002040 0.431840490 C5 C 0.232124360 0.317279020 0.665070430 C6 C 0.154725930 0.436142540 0.449317170 C7 C 0.342766340 0.345088990 0.653850900 C8 C 0.164923930 0.367463930 0.525523150 C9 C 0.060116700 0.430469310 0.718562900 C10 C 0.267155410 0.413352980 0.641940830 C11 C 0.164168220 0.314207590 0.668837930 C12 C 0.155395690 0.381121590 0.583116180 C13 C -0.069564670 0.429547820 0.846119900 C14 C 0.135639340 0.463129420 0.565608700 C15 C -0.014035490 0.470947690 0.773060070 C16 C 0.212369990 0.399285250 0.647563350 C17 C 0.306615270 0.249547650 0.676908640 C18 C 0.025426040 0.307141260 0.808037490 C19 C 0.079872490 0.348460340 0.736073350 C20 C -0.049843440 0.347686260 0.863600290 C21 C -0.182595980 0.342909300 0.995893880 C22 C -0.204198170 0.432583890 0.976746470 C23 C 0.476208910 0.293204430 0.659498450 C24 C 0.497815160 0.203532880 0.678632340 C25 C 0.155022410 0.488867940 0.312237700 C26 C 0.133427770 0.578540510 0.293089660 N1 N 0.125444170 0.584449190 0.355247950 N2 N 0.163643990 0.425876280 0.389101400 N3 N -0.145116010 0.467472810 0.903136070 N4 N -0.106911210 0.308893140 0.936999810 N5 N 0.400186220 0.355773770 0.648868380 N6 N 0.438381970 0.197202980 0.682724200 O1 O -0.268400020 0.469577240 1.023055170 O2 O -0.228808120 0.305200630 1.058145940 O3 O 0.522692060 0.307518940 0.654214850 O4 O 0.562303870 0.143141940 0.689279210 O5 O 0.163775850 0.474892530 0.263256600 O6 O 0.124198550 0.639272940 0.228151580 H1 H 0.112341300 0.529357560 0.622905140 H2 H 0.110192510 0.594890120 0.476409740 H3 H 0.180187240 0.304348890 0.538434670 H4 H 0.252492410 0.476471390 0.628440380 H5 H 0.179505520 0.250554380 0.682426920 H6 H -0.029898980 0.534313700 0.760115480 H7 H 0.322479480 0.185930200 0.690467790 H8 H 0.040096200 0.243766900 0.822156920 H9 H 0.386806770 0.414527290 0.636295550 H10 H 0.453485430 0.137733330 0.695381140 H11 H -0.093531780 0.249774220 0.950466340 H12 H -0.160213720 0.526579500 0.891361590 H13 H 0.111213070 0.643924010 0.341734720 H14 H 0.177882370 0.367127030 0.400832640 #END data_TH5_01693 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.3038 _cell_length_b 7.5054 _cell_length_c 32.977 _cell_angle_alpha 90.0 _cell_angle_beta 124.6658 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.611314070 0.159581540 0.913354720 C2 C 0.679158690 0.548286330 1.022998780 C3 C 0.428712110 0.202422510 0.824824230 C4 C 0.367274190 0.310763000 0.782888130 C5 C 0.676234360 0.451566750 0.952743330 C6 C 0.411592450 0.475719860 0.781676370 C7 C 0.634844710 0.383329370 1.024212010 C8 C 0.517393010 0.532510910 0.822399890 C9 C 0.725473320 0.142980840 0.919707680 C10 C 0.611165730 0.251918430 0.989393820 C11 C 0.693335080 0.464870660 0.911112730 C12 C 0.577463590 0.424755910 0.863641210 C13 C 0.888413240 -0.004841380 0.931449500 C14 C 0.533066230 0.259499270 0.864854750 C15 C 0.784089330 -0.012791540 0.926133690 C16 C 0.631837670 0.286313030 0.953957910 C17 C 0.699844470 0.582011220 0.986966790 C18 C 0.872778710 0.317290650 0.923714500 C19 C 0.769874420 0.308236250 0.918495610 C20 C 0.932735920 0.160114950 0.930241270 C21 C 1.102756060 0.015464000 0.942281940 C22 C 1.054204390 -0.165238060 0.943607290 C23 C 0.635808850 0.475291730 1.096693910 C24 C 0.684343930 0.656004190 1.095362080 C25 C 0.242755860 0.536305240 0.697135920 C26 C 0.194202890 0.355607480 0.698464970 N1 N 0.261718050 0.259611480 0.741551830 N2 N 0.347566930 0.579156560 0.739204530 N3 N 0.950929380 -0.157787990 0.938019280 N4 N 1.036791050 0.161758270 0.935680630 N5 N 0.615595580 0.355563150 1.060699430 N6 N 0.701447020 0.675100780 1.058352000 O1 O 1.103314270 -0.303489840 0.949157200 O2 O 1.192304350 0.027753780 0.946718880 O3 O 0.616875710 0.441229050 1.127157230 O4 O 0.705833480 0.772505720 1.124711870 O5 O 0.192378440 0.633366420 0.661703660 O6 O 0.103368830 0.302130710 0.664141940 H1 H 0.576855010 0.031316120 0.914298310 H2 H 0.393643500 0.074961250 0.825384400 H3 H 0.550934810 0.660442050 0.821084560 H4 H 0.576871660 0.124671630 0.990655630 H5 H 0.727795090 0.593139880 0.910172510 H6 H 0.750528630 -0.141167200 0.927123070 H7 H 0.734167030 0.710150230 0.986352800 H8 H 0.907839910 0.444304340 0.922834010 H9 H 0.583619310 0.237079700 1.062041800 H10 H 0.733463960 0.794864640 1.057939350 H11 H 1.069875270 0.279897160 0.934883550 H12 H 0.920006230 -0.277888030 0.938973350 H13 H 0.228607350 0.140842030 0.741886480 H14 H 0.378468180 0.698619010 0.737786240 #END data_TH5_01694 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 41.5816 _cell_length_b 22.1786 _cell_length_c 13.5086 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.377202360 0.085049570 0.444795000 C2 C 0.371753630 0.041875090 0.755059260 C3 C 0.420366450 0.029143360 0.339701950 C4 C 0.432423740 -0.025931430 0.304974280 C5 C 0.361621140 0.020373590 0.583337400 C6 C 0.417341710 -0.080078500 0.331625930 C7 C 0.386834520 0.096022780 0.728409070 C8 C 0.390187350 -0.079207500 0.393035390 C9 C 0.342115910 0.081987880 0.411399600 C10 C 0.389281750 0.112308200 0.628469210 C11 C 0.349289780 -0.015161130 0.494121010 C12 C 0.378446740 -0.024651820 0.426982800 C13 C 0.293096620 0.115977710 0.335066330 C14 C 0.393555620 0.029593190 0.400281340 C15 C 0.325356240 0.125914750 0.360227500 C16 C 0.376729970 0.074618420 0.556638610 C17 C 0.359102870 0.003954340 0.681799060 C18 C 0.295175330 0.017568450 0.413566830 C19 C 0.327006070 0.027743870 0.438102420 C20 C 0.278013800 0.061832820 0.361723520 C21 C 0.226781810 0.094331220 0.284279580 C22 C 0.243304080 0.153645520 0.255080890 C23 C 0.397978420 0.120726970 0.904171660 C24 C 0.381460290 0.061406790 0.933365840 C25 C 0.456706130 -0.139847370 0.234657020 C26 C 0.473229410 -0.080531550 0.205467680 N1 N 0.459371700 -0.028923130 0.243755520 N2 N 0.430156320 -0.133813520 0.295384410 N3 N 0.275109280 0.158751320 0.283536570 N4 N 0.245891260 0.053865380 0.335179080 N5 N 0.399074610 0.132362390 0.803730780 N6 N 0.369858420 0.027473820 0.855356390 O1 O 0.229328420 0.192840510 0.210418150 O2 O 0.199043170 0.084106640 0.263927230 O3 O 0.409159920 0.154574640 0.965110950 O4 O 0.378883600 0.045829560 1.018626390 O5 O 0.466379830 -0.188169900 0.206274240 O6 O 0.496671230 -0.079436240 0.152774440 H1 H 0.388929420 0.127153480 0.424073780 H2 H 0.432219860 0.070803700 0.318629390 H3 H 0.378691840 -0.121378750 0.413228940 H4 H 0.401003680 0.154322460 0.608630040 H5 H 0.337562950 -0.057263860 0.514849950 H6 H 0.336806420 0.167985580 0.339240370 H7 H 0.347473890 -0.037861940 0.703221220 H8 H 0.283273880 -0.024188630 0.433852400 H9 H 0.410030720 0.171607680 0.785622360 H10 H 0.359035750 -0.011487300 0.875736650 H11 H 0.234674990 0.014989940 0.353918690 H12 H 0.285675620 0.198078630 0.263787010 H13 H 0.470523540 0.009809780 0.223889940 H14 H 0.419523840 -0.173283070 0.314000640 #END data_TH5_01695 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.433 _cell_length_b 27.5752 _cell_length_c 21.8152 _cell_angle_alpha 90.0 _cell_angle_beta 69.8065 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.355417200 1.068723190 0.951076660 C2 C 0.574407400 1.177929450 0.829441410 C3 C 0.305586160 1.076527620 1.076754020 C4 C 0.256180850 1.104369280 1.133258700 C5 C 0.392282830 1.149709400 0.902628810 C6 C 0.207296040 1.149550980 1.129320630 C7 C 0.623291800 1.132747790 0.833377180 C8 C 0.207768580 1.166938850 1.068873640 C9 C 0.257057530 1.065292520 0.924349750 C10 C 0.555950390 1.095882710 0.872254050 C11 C 0.264946470 1.152341940 0.943787640 C12 C 0.256715010 1.139226770 1.013347600 C13 C 0.124445340 1.026711360 0.881529070 C14 C 0.305686100 1.093962950 1.017293030 C15 C 0.215757480 1.023572010 0.905091620 C16 C 0.441255960 1.104446400 0.906573090 C17 C 0.458127860 1.186295070 0.864376940 C18 C 0.117945020 1.113981770 0.897204220 C19 C 0.208086560 1.110556070 0.920402100 C20 C 0.075565360 1.071893050 0.877586490 C21 C -0.063422630 1.034238980 0.833271260 C22 C -0.009873980 0.984744590 0.837587980 C23 C 0.813305190 1.159718460 0.758109330 C24 C 0.759756100 1.209215380 0.753802480 C25 C 0.154010170 1.162398590 1.248668310 C26 C 0.207569870 1.112905460 1.252981430 N1 N 0.253810210 1.088500490 1.194393990 N2 N 0.159115450 1.176023920 1.186765630 N3 N 0.079571930 0.985794360 0.861485760 N4 N -0.015112910 1.073318450 0.853846080 N5 N 0.739290300 1.126026410 0.797801150 N6 N 0.644592620 1.213547810 0.790172390 O1 O -0.043993010 0.947689180 0.821162360 O2 O -0.142166260 1.038416690 0.813260390 O3 O 0.913103760 1.151124890 0.728740410 O4 O 0.814944320 1.241860940 0.720851970 O5 O 0.110688830 1.187436580 1.296226690 O6 O 0.208881630 1.096711070 1.304132200 H1 H 0.393430640 1.033591320 0.954137100 H2 H 0.343197200 1.041599220 1.080336600 H3 H 0.169700770 1.201962460 1.066359320 H4 H 0.594632290 1.061037750 0.874965360 H5 H 0.226940960 1.187474940 0.940723530 H6 H 0.252985710 0.988418570 0.907946470 H7 H 0.421123780 1.221400350 0.860990510 H8 H 0.079497600 1.148779750 0.893954230 H9 H 0.775795030 1.093585350 0.800156690 H10 H 0.610496000 1.246362470 0.786848000 H11 H -0.051293360 1.105689360 0.850718140 H12 H 0.113996890 0.952911640 0.864044410 H13 H 0.288799180 1.055945430 1.198004980 H14 H 0.123489650 1.208720580 1.184691060 #END data_TH5_01696 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 24.1566 _cell_length_b 14.6404 _cell_length_c 41.8134 _cell_angle_alpha 90.0 _cell_angle_beta 13.5501 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.985984850 0.761505320 0.342066750 C2 C 0.309268370 0.871963870 0.695397550 C3 C 1.229592740 0.850411730 0.247887480 C4 C 1.241901130 0.884887820 0.272192100 C5 C 0.565919300 0.790533060 0.587163000 C6 C 1.052770630 0.871812490 0.399573520 C7 C 0.498393570 0.885036700 0.568018580 C8 C 0.851131690 0.824250020 0.502784500 C9 C 0.931816660 0.660680210 0.378527800 C10 C 0.722559000 0.850528350 0.449625690 C11 C 0.635955480 0.737306920 0.577814710 C12 C 0.840445900 0.790454790 0.477933880 C13 C 0.976217070 0.497905130 0.348576930 C14 C 1.029920310 0.803552160 0.350321280 C15 C 1.048407950 0.586521460 0.299980070 C16 C 0.755388100 0.803631310 0.459553230 C17 C 0.344100490 0.824366790 0.704523230 C18 C 0.669937600 0.560355910 0.554879240 C19 C 0.742338380 0.647580640 0.506141890 C20 C 0.787077080 0.484829060 0.475961800 C21 C 0.824009080 0.316434820 0.451044330 C22 C 1.031198370 0.330759110 0.311501840 C23 C 0.242680810 0.969568620 0.673627060 C24 C 0.035503490 0.955255010 0.813166320 C25 C 1.262395380 0.955063610 0.325014470 C26 C 1.469572690 0.969393390 0.185476580 N1 N 1.438976750 0.932613430 0.172506580 N2 N 1.072604690 0.907286500 0.419261930 N3 N 1.087631170 0.420817360 0.273515930 N4 N 0.721232330 0.395487260 0.520282150 N5 N 0.455705280 0.932790080 0.563729450 N6 N 0.089339910 0.907459370 0.810480680 O1 O 1.136474400 0.267449720 0.240578340 O2 O 0.756701630 0.241192250 0.496363700 O3 O 0.219662080 1.010167870 0.661619650 O4 O -0.160112920 0.983938800 0.917410650 O5 O 1.266348220 0.983749990 0.349857520 O6 O 1.646122750 1.010026570 0.094069950 H1 H 1.133043190 0.771672240 0.243020240 H2 H 1.376979280 0.860905270 0.148919280 H3 H 0.705700330 0.814504800 0.601031520 H4 H 0.867781910 0.861026060 0.351518640 H5 H 0.488885250 0.727143000 0.676866180 H6 H 1.195028380 0.595894480 0.201231690 H7 H 0.196509860 0.814618620 0.803629160 H8 H 0.523725080 0.549484530 0.653351800 H9 H 0.590577700 0.942765540 0.472462080 H10 H -0.048930380 0.898559800 0.903181460 H11 H 0.584950800 0.384965530 0.612068830 H12 H 1.224499380 0.429181340 0.181332360 H13 H 1.576944970 0.942606820 0.080008790 H14 H 0.937432120 0.898387060 0.510730330 #END data_TH5_01697 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 7.7447 _cell_length_b 21.5298 _cell_length_c 9.1534 _cell_angle_alpha 90.0 _cell_angle_beta 81.0857 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.832616610 0.946058260 0.549558400 C2 C 1.193416990 0.792654170 0.493852960 C3 C 0.594689880 0.946074280 0.783978050 C4 C 0.556573130 0.946070190 0.938706880 C5 C 1.088237980 0.889411370 0.605289310 C6 C 0.692598420 0.946068190 1.023469240 C7 C 1.057397310 0.792656730 0.409086930 C8 C 0.866882090 0.946068360 0.953591580 C9 C 0.952024420 1.002688040 0.520325620 C10 C 0.936213600 0.841445330 0.422812180 C11 C 1.084362260 0.946053950 0.706428380 C12 C 0.903337110 0.946069740 0.800826460 C13 C 1.057524990 1.099425890 0.408974410 C14 C 0.767065890 0.946073000 0.715910920 C15 C 0.936304550 1.050648340 0.422738580 C16 C 0.951969760 0.889413330 0.520372870 C17 C 1.208403930 0.841440760 0.592434240 C18 C 1.208506290 1.050641810 0.592336680 C19 C 1.088300090 1.002685230 0.605236950 C20 C 1.193557320 1.099422170 0.493728200 C21 C 1.308657740 1.199139310 0.382931000 C22 C 1.159643820 1.199142220 0.290082960 C23 C 1.159471160 0.692927870 0.290228440 C24 C 1.308468110 0.692922110 0.383097540 C25 C 0.481992720 0.946046220 1.257089410 C26 C 0.332982330 0.946043380 1.164235180 N1 N 0.385155420 0.946062750 1.012858770 N2 N 0.648653860 0.946057760 1.177055580 N3 N 1.047659250 1.148886180 0.312292230 N4 N 1.311178360 1.148877640 0.476469170 N5 N 1.047500600 0.743188350 0.312434120 N6 N 1.310997720 0.743186060 0.476627280 O1 O 1.142423030 1.240317670 0.203981170 O2 O 1.415562660 1.240317630 0.374200960 O3 O 1.142245680 0.651754890 0.204121640 O4 O 1.415363050 0.651740680 0.374376220 O5 O 0.454423090 0.946020530 1.390564020 O6 O 0.181266510 0.946008880 1.220349430 H1 H 0.726850070 0.946058990 0.483646590 H2 H 0.488422580 0.946077830 0.719388160 H3 H 0.971209510 0.946065510 1.020232840 H4 H 0.831400610 0.841000430 0.356684380 H5 H 1.190134310 0.946049140 0.772334380 H6 H 0.831485650 1.051096550 0.356616770 H7 H 1.314188630 0.840994220 0.657534600 H8 H 1.314296920 1.051083650 0.657430990 H9 H 0.949977260 0.742551420 0.250479700 H10 H 1.409915340 0.742543550 0.537107180 H11 H 1.410105560 1.149517850 0.536939350 H12 H 0.950131890 1.149527610 0.250342010 H13 H 0.285531320 0.946054570 0.953125570 H14 H 0.745484230 0.946054050 1.239743070 #END data_TH5_01698 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 16.9239 _cell_length_b 12.3224 _cell_length_c 20.8209 _cell_angle_alpha 90.0 _cell_angle_beta 109.1444 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.736404440 0.098137010 0.921113310 C2 C 0.742926090 0.193441810 0.723983200 C3 C 0.754743210 0.249905460 1.011795110 C4 C 0.724956810 0.347174690 1.030163850 C5 C 0.674377540 0.177828890 0.808136080 C6 C 0.653355620 0.396608680 0.985501070 C7 C 0.814525880 0.144004890 0.768644150 C8 C 0.611467610 0.348827040 0.922422200 C9 C 0.658906730 0.025753090 0.904149930 C10 C 0.815833830 0.111367220 0.833452750 C11 C 0.603891210 0.189625180 0.838454390 C12 C 0.641293080 0.252823600 0.904696220 C13 C 0.578373000 -0.133714690 0.907504370 C14 C 0.713022730 0.203299130 0.949440320 C15 C 0.654785760 -0.078023390 0.928148040 C16 C 0.746107400 0.128304960 0.852878520 C17 C 0.672555470 0.210292930 0.744081400 C18 C 0.511511580 0.020888880 0.838771030 C19 C 0.587176330 0.075274430 0.859404350 C20 C 0.506773050 -0.084284650 0.862838090 C21 C 0.420408870 -0.246339590 0.864211520 C22 C 0.498844240 -0.300489570 0.913139600 C23 C 0.888529130 0.157762740 0.683985190 C24 C 0.810096060 0.211928820 0.635062430 C25 C 0.662320770 0.547243230 1.066610440 C26 C 0.740761050 0.493094520 1.115534470 N1 N 0.764646740 0.397553610 1.092380070 N2 N 0.625946550 0.493315410 1.005862090 N3 N 0.570782020 -0.238429110 0.930169570 N4 N 0.432082850 -0.142676990 0.843642130 N5 N 0.883089180 0.128846510 0.746525150 N6 N 0.744388400 0.224603620 0.660008720 O1 O 0.497266710 -0.390938060 0.934965740 O2 O 0.353483430 -0.291667620 0.845284950 O3 O 0.950343380 0.141842030 0.668524520 O4 O 0.806569120 0.241147490 0.578846220 O5 O 0.634771670 0.631040830 1.080593500 O6 O 0.778568470 0.531784640 1.170275080 H1 H 0.792079960 0.059697340 0.955840350 H2 H 0.810223740 0.212298520 1.046741440 H3 H 0.556097010 0.387758090 0.888220070 H4 H 0.871576740 0.073173000 0.867638350 H5 H 0.548218520 0.228064780 0.803723390 H6 H 0.709841600 -0.117022070 0.962740290 H7 H 0.617443380 0.248630450 0.709119550 H8 H 0.455715250 0.058418460 0.804209170 H9 H 0.935245760 0.093245390 0.778218220 H10 H 0.693137280 0.260410470 0.627201620 H11 H 0.379843700 -0.108037340 0.811412200 H12 H 0.621954840 -0.275184500 0.962443050 H13 H 0.816439070 0.362817860 1.125163430 H14 H 0.574322480 0.529969710 0.974144670 #END data_TH5_01699 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.6545 _cell_length_b 23.2038 _cell_length_c 14.0301 _cell_angle_alpha 90.0 _cell_angle_beta 74.5543 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.286051650 1.050860570 0.726300250 C2 C 0.348075410 1.190327280 0.898939220 C3 C 0.151282380 0.985847080 0.809302740 C4 C 0.060057410 0.982065530 0.854013230 C5 C 0.261269440 1.146947760 0.800109080 C6 C 0.007083180 1.031617820 0.865185380 C7 C 0.401051570 1.140776540 0.887764790 C8 C 0.045278880 1.085003620 0.831661600 C9 C 0.287919640 1.079664950 0.627779660 C10 C 0.383820600 1.094077510 0.832335320 C11 C 0.188012150 1.142568320 0.746977210 C12 C 0.135369240 1.088350040 0.787622350 C13 C 0.329491780 1.092993240 0.451382410 C14 C 0.188438900 1.038707950 0.776428190 C15 C 0.335018040 1.061492870 0.534742320 C16 C 0.314339900 1.097306810 0.788916300 C17 C 0.277811750 1.193233690 0.854694690 C18 C 0.229023680 1.160651750 0.557097090 C19 C 0.234852290 1.129308190 0.638971640 C20 C 0.276522900 1.142547640 0.462554130 C21 C 0.316886660 1.158601350 0.281252720 C22 C 0.374914300 1.104317780 0.269014870 C23 C 0.493021680 1.183177510 0.989096130 C24 C 0.434982510 1.237457110 1.001345140 C25 C -0.127724450 0.975553950 0.945708250 C26 C -0.069691870 0.921272100 0.933476630 N1 N 0.019268460 0.929865760 0.888449600 N2 N -0.083349910 1.025855160 0.910093450 N3 N 0.375590280 1.076564640 0.355957050 N4 N 0.272984160 1.172560270 0.377598850 N5 N 0.470231010 1.139760320 0.933063790 N6 N 0.367614210 1.235748660 0.954702930 O1 O 0.416799880 1.087359630 0.188833730 O2 O 0.310416600 1.186861280 0.211266280 O3 O 0.554136970 1.179053920 1.026044570 O4 O 0.447736750 1.278552420 1.048508470 O5 O -0.206514750 0.974042760 0.983857740 O6 O -0.100131520 0.874537650 0.961444660 H1 H 0.327244820 1.012331010 0.717613210 H2 H 0.191698860 0.947227150 0.801008490 H3 H 0.003680210 1.123101320 0.840669320 H4 H 0.425227960 1.055918900 0.824143280 H5 H 0.146823270 1.181100000 0.755668020 H6 H 0.376213430 1.023193440 0.525282060 H7 H 0.237204560 1.231792770 0.863796820 H8 H 0.188212540 1.199073970 0.564933500 H9 H 0.509063600 1.104266280 0.925644540 H10 H 0.329929990 1.271817420 0.963428450 H11 H 0.235006040 1.208431670 0.384496480 H12 H 0.414121980 1.040870230 0.346720980 H13 H 0.056674340 0.893708270 0.880909680 H14 H -0.122455320 1.061262570 0.918679190 #END data_TH5_01700 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 16.9628 _cell_length_b 7.6245 _cell_length_c 15.055 _cell_angle_alpha 113.3774 _cell_angle_beta 55.6133 _cell_angle_gamma 83.938 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.691561660 0.722235980 0.142249190 C2 C 0.438459710 0.836681830 0.140672080 C3 C 0.882043500 0.453033050 -0.079449860 C4 C 0.965807930 0.398150720 -0.204407370 C5 C 0.589601550 0.883257060 0.105436490 C6 C 0.956343850 0.530142150 -0.244645530 C7 C 0.447920530 0.704697560 0.180914450 C8 C 0.863104460 0.717149940 -0.159969880 C9 C 0.673255120 0.945868390 0.226262290 C10 C 0.528873060 0.662053190 0.183305360 C11 C 0.674044910 0.966515160 0.067780410 C12 C 0.780816900 0.770114500 -0.036811960 C13 C 0.648811360 1.232333500 0.398945300 C14 C 0.790298970 0.637886630 0.003499800 C15 C 0.665871790 1.021881290 0.331991080 C16 C 0.599081280 0.751030120 0.145748550 C17 C 0.509939450 0.926169580 0.102779450 C18 C 0.646921970 1.286008520 0.251484130 C19 C 0.663769860 1.078102070 0.185954860 C20 C 0.639339770 1.364330100 0.358713740 C21 C 0.613713230 1.665777570 0.534816570 C22 C 0.624085140 1.521183150 0.578891350 C23 C 0.292553970 0.650549320 0.219145800 C24 C 0.282195740 0.795119180 0.175049850 C25 C 1.136799460 0.289171810 -0.460848460 C26 C 1.147163550 0.144571760 -0.416772420 N1 N 1.059974090 0.213662070 -0.291835250 N2 N 1.041640770 0.469344320 -0.369783490 N3 N 0.640756890 1.316881270 0.506101710 N4 N 0.622404910 1.572580750 0.428169840 N5 N 0.375074890 0.619101470 0.217766130 N6 N 0.356742140 0.874787360 0.139822350 O1 O 0.618005830 1.582828160 0.670764050 O2 O 0.599011940 1.847872890 0.589955830 O3 O 0.232521530 0.570590960 0.252522960 O4 O 0.213542010 0.835584880 0.171674130 O5 O 1.207169510 0.247275820 -0.567701950 O6 O 1.226164070 -0.017807070 -0.486909060 H1 H 0.698917770 0.619605040 0.173539470 H2 H 0.890178890 0.349757290 -0.049256610 H3 H 0.856586160 0.818217760 -0.192077220 H4 H 0.535502650 0.559662480 0.214615410 H5 H 0.666681560 1.069145360 0.036492670 H6 H 0.673091340 0.921019600 0.363929940 H7 H 0.501916080 1.028134030 0.071795110 H8 H 0.639475800 1.389507250 0.221136550 H9 H 0.380903830 0.523491240 0.247065150 H10 H 0.348912970 0.969785440 0.110990630 H11 H 0.615408340 1.669795310 0.400258450 H12 H 0.647426700 1.223464590 0.536304920 H13 H 1.067965530 0.116740660 -0.264162720 H14 H 1.035969720 0.563063830 -0.400221730 #END data_TH5_01701 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 17.3422 _cell_length_b 17.3422 _cell_length_c 17.3422 _cell_angle_alpha 107.7169 _cell_angle_beta 107.7169 _cell_angle_gamma 107.7169 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.753953590 0.670836930 0.300110710 C2 C 0.722563890 0.793065650 0.537829670 C3 C 0.746597000 0.747210940 0.191744880 C4 C 0.782756920 0.824344000 0.179772020 C5 C 0.808903920 0.785723100 0.452681330 C6 C 0.856697350 0.901845320 0.251778120 C7 C 0.648624750 0.715563290 0.465825990 C8 C 0.894553270 0.902295520 0.335832830 C9 C 0.836815110 0.654879930 0.336546890 C10 C 0.655115880 0.673033690 0.386816460 C11 C 0.890795920 0.814269910 0.433374470 C12 C 0.858443470 0.825878010 0.347064930 C13 C 0.924815930 0.571486400 0.346657250 C14 C 0.784370540 0.748236000 0.274928160 C15 C 0.843468410 0.574782220 0.305550730 C16 C 0.734830550 0.708081880 0.380546520 C17 C 0.803075430 0.828121930 0.530903330 C18 C 0.991422490 0.729860670 0.449642970 C19 C 0.910888660 0.732520390 0.408685520 C20 C 0.998754490 0.648985370 0.418667140 C21 C 1.092926000 0.566656240 0.432451810 C22 C 1.011928460 0.481758650 0.353570160 C23 C 0.556172580 0.719493040 0.550233370 C24 C 0.637168410 0.804399820 0.629108600 C25 C 0.858477300 0.983931730 0.157070330 C26 C 0.777473810 0.899034210 0.078192400 N1 N 0.747245420 0.826908230 0.097351600 N2 N 0.890476880 0.977039470 0.236837150 N3 N 0.935127690 0.492500590 0.318050920 N4 N 1.078356750 0.642627110 0.457547280 N5 N 0.569870090 0.683038660 0.475654690 N6 N 0.713102370 0.833166310 0.615138360 O1 O 1.015616030 0.410870500 0.324987280 O2 O 1.164097660 0.566500890 0.469575200 O3 O 0.485718970 0.687267700 0.553653080 O4 O 0.634191280 0.842919020 0.698236950 O5 O 0.891482520 1.051672960 0.149410150 O6 O 0.742986170 0.896047140 0.004818530 H1 H 0.696458900 0.610573460 0.244122420 H2 H 0.689353420 0.687565780 0.135565510 H3 H 0.951782050 0.962640690 0.391134880 H4 H 0.597480130 0.613074040 0.331468890 H5 H 0.948286980 0.874533310 0.489366830 H6 H 0.786636590 0.514405220 0.249853360 H7 H 0.859916410 0.888149390 0.587036680 H8 H 1.049063380 0.789468990 0.505433730 H9 H 0.515906440 0.627118050 0.424223590 H10 H 0.765925240 0.889184240 0.667697080 H11 H 1.132334640 0.698039520 0.509611830 H12 H 0.882314860 0.435981150 0.266121160 H13 H 0.693830990 0.771450670 0.044726350 H14 H 0.943858360 1.033511210 0.288203950 #END data_TH5_01702 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.2399 _cell_length_b 29.4634 _cell_length_c 8.6628 _cell_angle_alpha 39.776 _cell_angle_beta 102.9369 _cell_angle_gamma 119.1476 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.463911950 0.736754400 0.056410650 C2 C 0.537294750 0.978957300 -0.666693570 C3 C 0.250484160 0.639570940 0.391135340 C4 C 0.114449340 0.598231810 0.458427280 C5 C 0.429669830 0.832861490 -0.359792520 C6 C 0.046309900 0.605655400 0.292613590 C7 C 0.605437550 0.971534980 -0.500886610 C8 C 0.114133980 0.654427770 0.059332190 C9 C 0.490378280 0.706707650 -0.008750360 C10 C 0.585306270 0.894149690 -0.263064700 C11 C 0.337806240 0.750494540 -0.250466440 C12 C 0.248394620 0.695019280 -0.005588480 C13 C 0.584962890 0.650018140 -0.000026050 C14 C 0.316657110 0.687580920 0.160527100 C15 C 0.571340870 0.674889460 0.078495430 C16 C 0.497933300 0.825425260 -0.193683070 C17 C 0.448948510 0.909002870 -0.594862200 C18 C 0.435004550 0.689752150 -0.253322810 C19 C 0.422119600 0.714147310 -0.174871420 C20 C 0.516831310 0.657446770 -0.165852640 C21 C 0.611125020 0.599352140 -0.164597920 C22 C 0.685763870 0.591217150 0.017050950 C23 C 0.719586590 1.121783510 -0.809496660 C24 C 0.644928940 1.129913590 -0.991125790 C25 C -0.165309190 0.513923530 0.591891970 C26 C -0.090664440 0.505796610 0.773526160 N1 N 0.043027300 0.549076030 0.688493770 N2 N -0.088968550 0.563457390 0.367289670 N3 N 0.665276530 0.617550430 0.082213420 N4 N 0.533299050 0.631943860 -0.239025490 N5 N 0.692360430 1.042755360 -0.580181490 N6 N 0.560367530 1.057134450 -0.901379910 O1 O 0.757137980 0.563696810 0.096494720 O2 O 0.620299020 0.578595680 -0.236451840 O3 O 0.796488690 1.180583840 -0.864545090 O4 O 0.659619530 1.195485640 -1.197481980 O5 O -0.282440180 0.479304020 0.643043630 O6 O -0.145605630 0.464413010 0.975993590 H1 H 0.516898030 0.730984080 0.185337310 H2 H 0.302300710 0.633410890 0.520867740 H3 H 0.060455510 0.659764030 -0.067653820 H4 H 0.638548760 0.889076750 -0.136122800 H5 H 0.284825720 0.756271460 -0.379407540 H6 H 0.624518010 0.668877870 0.206904340 H7 H 0.396698370 0.915422480 -0.724635140 H8 H 0.382700310 0.695243000 -0.381653160 H9 H 0.742284940 1.038362620 -0.462482170 H10 H 0.511867150 1.063459900 -1.023142040 H11 H 0.484721450 0.636928720 -0.358706110 H12 H 0.715111480 0.611816000 0.202006330 H13 H 0.090893590 0.543132990 0.810192880 H14 H -0.139515420 0.568227600 0.249524700 #END data_TH5_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 16.6947 _cell_length_b 13.0123 _cell_length_c 21.475 _cell_angle_alpha 90.0 _cell_angle_beta 44.9025 _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 0.548359190 0.416086150 0.708293260 C2 C 0.385834880 0.645343850 0.684038110 C3 C 0.562566970 0.230664180 0.655691910 C4 C 0.602550560 0.166296540 0.586190120 C5 C 0.544425810 0.537877010 0.623764380 C6 C 0.664864060 0.207579420 0.502219620 C7 C 0.323522540 0.604064660 0.768008680 C8 C 0.687256030 0.313273210 0.487663840 C9 C 0.657380700 0.469412770 0.669316280 C10 C 0.372269720 0.529193220 0.779685510 C11 C 0.663682840 0.492490200 0.552888060 C12 C 0.647472360 0.376249910 0.556629040 C13 C 0.798485770 0.530635410 0.663551850 C14 C 0.585048200 0.334892070 0.640750890 C15 C 0.696175670 0.479118680 0.708447800 C16 C 0.482000110 0.496521220 0.707886270 C17 C 0.496963120 0.611798470 0.611653100 C18 C 0.820861260 0.561737070 0.540425210 C19 C 0.719805360 0.510773920 0.585195170 C20 C 0.860795650 0.571924670 0.579584350 C21 C 1.009164200 0.636952520 0.569708410 C22 C 0.940904290 0.591725120 0.661692570 C23 C 0.157141770 0.712924650 0.834071570 C24 C 0.225399660 0.758138210 0.742082380 C25 C 0.685791940 0.035731230 0.442056280 C26 C 0.617522040 -0.009491230 0.534044580 N1 N 0.582261300 0.060738150 0.597682100 N2 N 0.702969190 0.140708270 0.435020200 N3 N 0.841402100 0.542569980 0.699988440 N4 N 0.962103430 0.622556920 0.537332070 N5 N 0.213270400 0.639686130 0.838131750 N6 N 0.333980940 0.719656040 0.675471230 O1 O 0.972504870 0.598927270 0.697587160 O2 O 1.097642170 0.681817730 0.528963960 O3 O 0.061240530 0.739862820 0.898016040 O4 O 0.186361370 0.822735520 0.729386030 O5 O 0.721616760 -0.017198270 0.380555520 O6 O 0.596458660 -0.100095730 0.549184950 H1 H 0.499904490 0.383988240 0.773587350 H2 H 0.514413200 0.197930230 0.720442450 H3 H 0.735571630 0.344453770 0.422411210 H4 H 0.323301100 0.497731180 0.844965020 H5 H 0.712130770 0.524593490 0.487596780 H6 H 0.648590250 0.447437940 0.773421750 H7 H 0.544471050 0.644252150 0.546928500 H8 H 0.869744240 0.593982500 0.475399470 H9 H 0.167225250 0.610591640 0.899168990 H10 H 0.377929620 0.750173570 0.615230470 H11 H 1.008037420 0.652774560 0.476656740 H12 H 0.797336520 0.513165900 0.760589320 H13 H 0.537363610 0.029811050 0.657961890 H14 H 0.748079960 0.169401400 0.374021740 #END data_TH5_01704 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.1685 _cell_length_b 11.8652 _cell_length_c 16.5165 _cell_angle_alpha 108.37 _cell_angle_beta 91.2551 _cell_angle_gamma 105.7144 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.841413400 0.910662520 0.896908470 C2 C 0.485938280 0.699100190 0.869624260 C3 C 0.986876770 0.789864900 0.834434930 C4 C 1.020426390 0.712830000 0.762140830 C5 C 0.652558380 0.797785640 0.814306800 C6 C 0.956414680 0.674220070 0.681555600 C7 C 0.549947320 0.737712980 0.950209820 C8 C 0.858784700 0.712601420 0.673180740 C9 C 0.835642500 1.019051090 0.867476320 C10 C 0.666032210 0.806815440 0.962689660 C11 C 0.722944390 0.839206060 0.747768430 C12 C 0.826276610 0.788627400 0.744865660 C13 C 0.872120950 1.232180100 0.875566390 C14 C 0.890405400 0.827309170 0.825596220 C15 C 0.885738620 1.144018720 0.911783460 C16 C 0.716684120 0.836465790 0.895037390 C17 C 0.537943320 0.729549910 0.801431110 C18 C 0.757639580 1.066762090 0.750535140 C19 C 0.771511490 0.980372240 0.786746710 C20 C 0.808102980 1.193571770 0.794984310 C21 C 0.842718690 1.411449380 0.799547350 C22 C 0.912844150 1.453743310 0.887822970 C23 C 0.381186670 0.637820280 1.011007080 C24 C 0.311068980 0.595511000 0.922725390 C25 C 1.087421980 0.554379870 0.612380450 C26 C 1.157539010 0.596667640 0.700659850 N1 N 1.116917820 0.672398750 0.767496820 N2 N 0.992917850 0.597603910 0.611392520 N3 N 0.920797950 1.359253830 0.917498390 N4 N 0.796781670 1.284463530 0.761400130 N5 N 0.494721970 0.705331750 1.016214290 N6 N 0.370725220 0.630543030 0.860111620 O1 O 0.957606130 1.562088760 0.928068290 O2 O 0.829075790 1.484558040 0.766242960 O3 O 0.339446460 0.613450080 1.071300520 O4 O 0.210915990 0.535878910 0.909465950 O5 O 1.113550910 0.488012630 0.548635170 O6 O 1.242078290 0.565521550 0.710465010 H1 H 0.891184470 0.940684740 0.959570290 H2 H 1.037029390 0.819229570 0.896524150 H3 H 0.809830920 0.682183840 0.610507550 H4 H 0.714815550 0.836247600 1.025325730 H5 H 0.673165650 0.809180250 0.685109250 H6 H 0.935463770 1.174887180 0.974200500 H7 H 0.487623410 0.699209000 0.739304410 H8 H 0.708249240 1.037856060 0.688193860 H9 H 0.539841010 0.732567110 1.074774650 H10 H 0.323401040 0.602003310 0.802282330 H11 H 0.750799030 1.257996080 0.703261280 H12 H 0.967262320 1.388547290 0.975746430 H13 H 1.163994790 0.699506130 0.825272080 H14 H 0.947553870 0.568959410 0.552779390 #END data_TH5_01705 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 32.1379 _cell_length_b 32.1379 _cell_length_c 12.2788 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.407440520 0.574509320 0.277878140 C2 C 0.528563660 0.628226040 0.329518550 C3 C 0.399046020 0.523009210 0.115767230 C4 C 0.411399680 0.485635450 0.066687690 C5 C 0.479493590 0.571894810 0.341524950 C6 C 0.441766840 0.460694450 0.116237730 C7 C 0.498196640 0.653167610 0.279972470 C8 C 0.459812940 0.473101710 0.214917080 C9 C 0.394899800 0.559865800 0.391685670 C10 C 0.458240320 0.637258880 0.261201010 C11 C 0.463641910 0.528351030 0.369581570 C12 C 0.447440160 0.510035540 0.262797550 C13 C 0.351487220 0.552920160 0.550233220 C14 C 0.417017490 0.535021220 0.213159020 C15 C 0.358191930 0.568893650 0.445508180 C16 C 0.449071900 0.596881040 0.291886920 C17 C 0.519007320 0.587348860 0.360349440 C18 C 0.418958770 0.518989900 0.544665180 C19 C 0.425322420 0.534880900 0.441327590 C20 C 0.381855260 0.527981650 0.599786880 C21 C 0.338526440 0.519651170 0.765525630 C22 C 0.305260200 0.546971480 0.711243270 C23 C 0.547353410 0.712403480 0.265299620 C24 C 0.580620920 0.685079340 0.319567040 C25 C 0.437406330 0.408627640 -0.032439680 C26 C 0.404142660 0.435951270 -0.086724160 N1 N 0.394287700 0.472086560 -0.031444670 N2 N 0.453113460 0.423772670 0.064538880 N3 N 0.315048220 0.561066120 0.608050220 N4 N 0.373876470 0.512757750 0.704044620 N5 N 0.509070060 0.693643380 0.250640550 N6 N 0.567893920 0.645329560 0.346626550 O1 O 0.272913900 0.555404940 0.756094580 O2 O 0.333891380 0.505317850 0.855591600 O3 O 0.554389800 0.747755050 0.237624070 O4 O 0.615374770 0.697664590 0.337090920 O5 O 0.448872490 0.376243740 -0.072209600 O6 O 0.387898670 0.426333840 -0.171726220 H1 H 0.383828360 0.593903680 0.239350700 H2 H 0.375511690 0.542088310 0.076737690 H3 H 0.483294930 0.453567710 0.252597770 H4 H 0.434959450 0.656825420 0.222788200 H5 H 0.487256180 0.508959300 0.408109250 H6 H 0.334483730 0.588166950 0.407877880 H7 H 0.542740580 0.568301410 0.398653100 H8 H 0.442267350 0.499653410 0.583755310 H9 H 0.487465240 0.712027800 0.214786900 H10 H 0.590148020 0.627690160 0.382323330 H11 H 0.395517410 0.494701220 0.740877680 H12 H 0.292831890 0.579031770 0.573319630 H13 H 0.372325810 0.489773150 -0.068205900 H14 H 0.475006130 0.405435170 0.099346220 #END data_TH5_01706 loop_ _symmetry_equiv_pos_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 15.5903 _cell_length_b 16.9012 _cell_length_c 10.0173 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.799105830 0.497959220 0.651415450 C2 C 0.997830460 0.366365320 0.452020650 C3 C 0.722135590 0.608604530 0.516103950 C4 C 0.672716680 0.628803720 0.404345770 C5 C 0.849740440 0.396602140 0.496049880 C6 C 0.647449520 0.570161020 0.313531750 C7 C 1.023098170 0.425005330 0.542837080 C8 C 0.671577030 0.491258470 0.334378710 C9 C 0.744417220 0.433266080 0.715663260 C10 C 0.961085400 0.469632000 0.610534300 C11 C 0.752344560 0.389427710 0.483344320 C12 C 0.720358270 0.471839490 0.444937690 C13 C 0.669305200 0.365208640 0.891197150 C14 C 0.745669630 0.530587960 0.535917290 C15 C 0.719813280 0.428851630 0.848097330 C16 C 0.875053630 0.455349510 0.587028110 C17 C 0.910522550 0.352286700 0.428804400 C18 C 0.669260400 0.311501140 0.666381480 C19 C 0.719106720 0.374515450 0.624686580 C20 C 0.644042830 0.306562970 0.800386440 C21 C 0.565429530 0.233672160 0.977066560 C22 C 0.593105990 0.297914490 1.076546810 C23 C 1.176929760 0.396570120 0.501725030 C24 C 1.149249720 0.332336330 0.402228570 C25 C 0.571090590 0.668659050 0.173639050 C26 C 0.598775700 0.732900790 0.273116850 N1 N 0.647277400 0.706524620 0.379664360 N2 N 0.598332570 0.592926440 0.203743700 N3 N 0.642752040 0.357920380 1.023534630 N4 N 0.593817830 0.244313300 0.847621350 N5 N 1.110640510 0.436995990 0.562836820 N6 N 1.061693720 0.323397810 0.386922280 O1 O 0.572674400 0.295730380 1.192731720 O2 O 0.521928020 0.177975080 1.010368450 O3 O 1.251481060 0.410423830 0.524418440 O4 O 1.200739740 0.292681890 0.342016550 O5 O 0.528546740 0.683728310 0.076205600 O6 O 0.579304780 0.801493550 0.258554800 H1 H 0.818754780 0.543556940 0.722030700 H2 H 0.741357030 0.654452040 0.585800660 H3 H 0.651683020 0.446315900 0.263471750 H4 H 0.981327710 0.514888300 0.680629800 H5 H 0.732702220 0.343828200 0.412727880 H6 H 0.739023490 0.473936780 0.919203350 H7 H 0.891644900 0.306750610 0.358303360 H8 H 0.649360060 0.265789300 0.596892600 H9 H 1.129866940 0.479139210 0.628131350 H10 H 1.044425850 0.280853200 0.321045630 H11 H 0.575073670 0.201514470 0.783206700 H12 H 0.660502630 0.399816540 1.090278110 H13 H 0.665051230 0.749525540 0.444361490 H14 H 0.579604990 0.551231300 0.137288990 #END data_TH5_01707 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 21.8431 _cell_length_b 10.5551 _cell_length_c 17.4895 _cell_angle_alpha 90.0 _cell_angle_beta 61.874 _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 0.174723930 0.485317530 0.085075570 C2 C 0.193051300 0.737538670 0.266683020 C3 C 0.142262760 0.584535790 -0.027276620 C4 C 0.159524140 0.670017480 -0.095715310 C5 C 0.235943380 0.644313700 0.125160160 C6 C 0.220033600 0.743193900 -0.125678880 C7 C 0.132543290 0.664360190 0.296647900 C8 C 0.263343680 0.730968000 -0.087233410 C9 C 0.240600180 0.405058520 0.051592280 C10 C 0.123855470 0.580693260 0.240299120 C11 C 0.286709670 0.620746810 0.029622610 C12 C 0.245916540 0.646377270 -0.019717380 C13 C 0.309316190 0.214951630 0.016109530 C14 C 0.185298420 0.573066730 0.010299170 C15 C 0.244408630 0.274218990 0.048983170 C16 C 0.175325320 0.571005060 0.155178440 C17 C 0.244938190 0.727128230 0.180337310 C18 C 0.365489350 0.420644500 -0.010965970 C19 C 0.301219200 0.478366630 0.021577330 C20 C 0.369825300 0.288126660 -0.013848440 C21 C 0.443487670 0.095596680 -0.051834170 C22 C 0.377202310 0.015436560 -0.019013600 C23 C 0.085505630 0.757009480 0.443935230 C24 C 0.151787860 0.837183430 0.411107390 C25 C 0.196286830 0.846581060 -0.236341290 C26 C 0.129998120 0.766426290 -0.203512620 N1 N 0.117961870 0.685273310 -0.135856750 N2 N 0.235176060 0.827027820 -0.193899530 N3 N 0.316067180 0.083435230 0.012019730 N4 N 0.433282230 0.225186590 -0.046010240 N5 N 0.082289540 0.677769240 0.383031220 N6 N 0.199504150 0.819517400 0.324987470 O1 O 0.378815190 -0.098896560 -0.020433410 O2 O 0.500324000 0.048046110 -0.080611140 O3 O 0.039668850 0.763298670 0.517839090 O4 O 0.161168940 0.910278990 0.457658290 O5 O 0.212892500 0.921244960 -0.295103860 O6 O 0.091372430 0.774319680 -0.234918490 H1 H 0.127673380 0.428417510 0.108376560 H2 H 0.095304340 0.528332500 -0.004571340 H3 H 0.310064610 0.788062570 -0.110915570 H4 H 0.076817010 0.524477890 0.264146460 H5 H 0.333758570 0.677650260 0.006328120 H6 H 0.197883990 0.216697930 0.072010740 H7 H 0.291582220 0.784202470 0.157794290 H8 H 0.412646000 0.476414850 -0.034318670 H9 H 0.038312460 0.625537400 0.405607220 H10 H 0.242915010 0.872981960 0.304283420 H11 H 0.477433410 0.276768070 -0.067882900 H12 H 0.272826150 0.029332660 0.033424490 H13 H 0.074089400 0.633086630 -0.114912910 H14 H 0.278699100 0.880516980 -0.216238420 #END data_TH5_01708 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.1066 _cell_length_b 24.1126 _cell_length_c 23.8732 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.497445700 0.438685520 0.062211750 C2 C 0.323714910 0.512214760 0.200933450 C3 C 0.709258480 0.455995870 0.055684070 C4 C 0.813316160 0.450345030 0.080741310 C5 C 0.442169870 0.442762640 0.160647740 C6 C 0.823158310 0.424703990 0.133203830 C7 C 0.313869020 0.537854800 0.148471270 C8 C 0.728952930 0.404688600 0.160664640 C9 C 0.455852210 0.378829230 0.062269850 C10 C 0.368667760 0.515681310 0.101874610 C11 C 0.515659480 0.391231610 0.159305350 C12 C 0.626569390 0.410439090 0.135635680 C13 C 0.377645030 0.295147640 0.024377590 C14 C 0.616709770 0.436125470 0.083077810 C15 C 0.412160880 0.350164970 0.017249860 C16 C 0.432308540 0.468449690 0.108090940 C17 C 0.388368170 0.464372630 0.206856070 C18 C 0.431843110 0.298857920 0.122229590 C19 C 0.465708060 0.353142150 0.114827690 C20 C 0.387479550 0.269507580 0.076840630 C21 C 0.307338870 0.182049750 0.040236500 C22 C 0.296561890 0.210137990 -0.017234020 C23 C 0.191286590 0.610638030 0.187539280 C24 C 0.202080690 0.582552950 0.245011450 C25 C 1.026272710 0.438176240 0.133258270 C26 C 1.015489760 0.466268990 0.075789590 N1 N 0.909216620 0.469646890 0.054943050 N2 N 0.928282620 0.419977730 0.156570420 N3 N 0.333048010 0.264390420 -0.019602410 N4 N 0.352095150 0.214722520 0.082027040 N5 N 0.248697940 0.585366210 0.144510670 N6 N 0.267762700 0.535695360 0.246135810 O1 O 0.258782490 0.186230910 -0.057321490 O2 O 0.278556230 0.134739260 0.048025640 O3 O 0.136357350 0.651881020 0.180762710 O4 O 0.156155630 0.600401250 0.286117810 O5 O 1.114435540 0.432556000 0.156193720 O6 O 1.094667580 0.484058990 0.050848300 H1 H 0.489789890 0.458623710 0.021418750 H2 H 0.702544930 0.475908680 0.015060770 H3 H 0.737477410 0.384906390 0.201265700 H4 H 0.360503290 0.535850580 0.061449180 H5 H 0.523309290 0.371296270 0.200100060 H6 H 0.404187760 0.369628090 -0.023536980 H7 H 0.395440040 0.444842900 0.247653140 H8 H 0.439094570 0.278624940 0.162667400 H9 H 0.240800070 0.604339750 0.106892160 H10 H 0.274092600 0.517639770 0.284287660 H11 H 0.358683470 0.195651450 0.119660210 H12 H 0.325420050 0.282352890 -0.057738130 H13 H 0.903410460 0.488265060 0.017046350 H14 H 0.936694080 0.401557830 0.194440300 #END data_TH5_01709 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 17.7641 _cell_length_b 17.7641 _cell_length_c 17.7641 _cell_angle_alpha 101.3426 _cell_angle_beta 101.3426 _cell_angle_gamma 101.3426 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.144274710 0.367030460 0.873998050 C2 C 0.319000890 0.232785230 0.913918800 C3 C 0.102493180 0.436363610 0.996908160 C4 C 0.125492490 0.491252790 1.070634630 C5 C 0.280176000 0.355377390 0.916299230 C6 C 0.204816280 0.533379900 1.101247880 C7 C 0.239678430 0.190657720 0.883303180 C8 C 0.261223940 0.520660120 1.058167920 C9 C 0.174573520 0.417390350 0.820562300 C10 C 0.180360740 0.231366970 0.869167180 C11 C 0.291081000 0.444994920 0.930654270 C12 C 0.238016190 0.466374570 0.985452050 C13 C 0.168891560 0.472899310 0.707095840 C14 C 0.158548710 0.424172500 0.954782750 C15 C 0.132089680 0.423844740 0.749002760 C16 C 0.200709860 0.313174000 0.885630090 C17 C 0.339092560 0.315667770 0.930430210 C18 C 0.290820710 0.508135650 0.810255160 C19 C 0.254041730 0.459591610 0.851229120 C20 C 0.248216560 0.515022160 0.737705690 C21 C 0.246069620 0.574217280 0.622185930 C22 C 0.159173300 0.528071250 0.588652780 C23 C 0.275988040 0.062318910 0.879399980 C24 C 0.362883130 0.108468880 0.912945530 C25 C 0.174459260 0.604478890 1.222109110 C26 C 0.087564210 0.558325530 1.188576200 N1 N 0.071388330 0.505783410 1.115511170 N2 N 0.225049260 0.587388440 1.174814210 N3 N 0.128780230 0.481521950 0.634727540 N4 N 0.282445740 0.563117890 0.694022160 N5 N 0.222397420 0.108259670 0.867755420 N6 N 0.376056250 0.189865730 0.927055300 O1 O 0.120527670 0.532459270 0.526378770 O2 O 0.279813590 0.617060540 0.587855700 O3 O 0.256347930 -0.009068280 0.864408590 O4 O 0.415636460 0.075531250 0.925911080 O5 O 0.196563010 0.652216040 1.285390030 O6 O 0.037273910 0.567604630 1.223923280 H1 H 0.082595420 0.334271960 0.850192960 H2 H 0.040935270 0.404063230 0.973742230 H3 H 0.322476560 0.553578670 1.082400250 H4 H 0.119135090 0.198191010 0.845458960 H5 H 0.352762090 0.477747910 0.954458680 H6 H 0.070656880 0.391492340 0.724784840 H7 H 0.400676850 0.347714210 0.954115980 H8 H 0.352200930 0.540997740 0.833427650 H9 H 0.165373550 0.077026790 0.845627790 H10 H 0.433594730 0.219477470 0.949150760 H11 H 0.339689750 0.593907000 0.715376030 H12 H 0.071460620 0.451466600 0.611868070 H13 H 0.013888830 0.475797700 1.094177650 H14 H 0.282112090 0.618252540 1.197690880 #END data_TH5_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 19.5972 _cell_length_b 12.2002 _cell_length_c 43.8984 _cell_angle_alpha 90.0 _cell_angle_beta 138.1165 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.358214180 1.152866020 0.886225980 C2 C 0.255205000 1.177893600 0.759106660 C3 C 0.495021890 1.004460440 0.944011480 C4 C 0.593350780 0.963390800 0.971236120 C5 C 0.378208270 1.209407880 0.839761210 C6 C 0.657821100 1.015964170 0.971758100 C7 C 0.190733020 1.125324060 0.758583910 C8 C 0.624028860 1.109659860 0.945054990 C9 C 0.380836940 1.271829570 0.902345800 C10 C 0.220456180 1.114874410 0.798991000 C11 C 0.477529460 1.250164630 0.887191370 C12 C 0.526866700 1.149641950 0.918282410 C13 C 0.372774980 1.436993500 0.929496250 C14 C 0.462280600 1.096974820 0.917760210 C15 C 0.344603080 1.327420590 0.915545790 C16 C 0.313621030 1.156740980 0.839237870 C17 C 0.349469400 1.220073040 0.800036740 C18 C 0.473600260 1.432626230 0.916585720 C19 C 0.445420840 1.324499930 0.902867200 C20 C 0.437239170 1.489569740 0.930015310 C21 C 0.431955910 1.662271080 0.958030340 C22 C 0.361335170 1.604677210 0.957460160 C23 C 0.060915430 1.090400790 0.675419940 C24 C 0.131547050 1.147980540 0.675993320 C25 C 0.795931350 0.880709680 1.026893790 C26 C 0.725303400 0.823112550 1.026319130 N1 N 0.630119860 0.870428330 0.998327840 N2 N 0.755007290 0.972268350 0.999338550 N3 N 0.338417320 1.496775490 0.943133900 N4 N 0.463291060 1.598624730 0.944137680 N5 N 0.097665570 1.084603000 0.717102780 N6 N 0.222552130 1.186445660 0.718114540 O1 O 0.328462370 1.650964080 0.968778580 O2 O 0.457932240 1.756533310 0.969831440 O3 O -0.020845280 1.053043130 0.640850920 O4 O 0.108637360 1.158582210 0.641903260 O5 O 0.881099160 0.847800190 1.049879230 O6 O 0.751624600 0.742210200 1.048822200 H1 H 0.308081640 1.111987450 0.885818930 H2 H 0.445719280 0.963150110 0.943854670 H3 H 0.674538610 1.149740120 0.945704730 H4 H 0.169982690 1.074031290 0.798215040 H5 H 0.527656160 1.291042550 0.887594750 H6 H 0.294663260 1.287480900 0.915268960 H7 H 0.398809330 1.260627210 0.800069270 H8 H 0.523464010 1.474086470 0.917111800 H9 H 0.050292460 1.046436830 0.716191240 H10 H 0.268298350 1.224196930 0.717959110 H11 H 0.509793050 1.637684880 0.944694640 H12 H 0.291805510 1.459905210 0.942935700 H13 H 0.584426600 0.831567970 0.998300030 H14 H 0.802431350 1.009344140 1.000069100 #END data_TH5_01711 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.1037 _cell_length_b 11.9063 _cell_length_c 27.4733 _cell_angle_alpha 90.0 _cell_angle_beta 125.25 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.015551710 0.342845360 0.346971170 C2 C 0.414042630 0.379860090 0.509488060 C3 C -0.137802890 0.184890420 0.343263460 C4 C -0.203430200 0.139697860 0.367323120 C5 C 0.172560560 0.404368190 0.450303930 C6 C -0.192454730 0.192888460 0.415463170 C7 C 0.403069120 0.326673480 0.461348120 C8 C -0.115837310 0.291324980 0.439595030 C9 C -0.038551420 0.463115590 0.332782970 C10 C 0.275807660 0.312381840 0.407387910 C11 C 0.035866080 0.441286330 0.436065230 C12 C -0.051390500 0.335356160 0.415579870 C13 C -0.138899270 0.630065920 0.273684690 C14 C -0.062388070 0.282070650 0.367352000 C15 C -0.093790770 0.519283480 0.279411270 C16 C 0.161566510 0.351083020 0.402077350 C17 C 0.297767280 0.418815350 0.503720030 C18 C -0.071815880 0.625724790 0.375742070 C19 C -0.027551850 0.516404490 0.381010660 C20 C -0.127915660 0.683259780 0.321825580 C21 C -0.230850830 0.857830790 0.263160170 C22 C -0.242878400 0.799560560 0.210424590 C23 C 0.651474840 0.298943970 0.520096960 C24 C 0.663495000 0.357199390 0.572834930 C25 C -0.337290830 0.048604080 0.417697900 C26 C -0.349305010 -0.009669040 0.364965340 N1 N -0.280675800 0.041952680 0.344733440 N2 N -0.259413380 0.144988360 0.437987880 N3 N -0.195355360 0.690471570 0.220890060 N4 N -0.174073520 0.793517380 0.314147090 N5 N 0.521395590 0.289245620 0.469073080 N6 N 0.542654120 0.392283930 0.562324810 O1 O -0.290603880 0.846325770 0.163285280 O2 O -0.268577850 0.953133930 0.259951880 O3 O 0.749255350 0.264287850 0.523332780 O4 O 0.771287540 0.371065050 0.620010390 O5 O -0.392275660 0.012235960 0.439649560 O6 O -0.414287920 -0.094593070 0.342987450 H1 H 0.007020880 0.301486990 0.309539320 H2 H -0.146951840 0.143061780 0.305996400 H3 H -0.107988820 0.331842580 0.476860970 H4 H 0.268425110 0.271093210 0.370395710 H5 H 0.044407830 0.482644400 0.473499570 H6 H -0.102755280 0.478873950 0.241872630 H7 H 0.307375690 0.459879640 0.541257930 H8 H -0.063773280 0.667671410 0.412736570 H9 H 0.515069680 0.250680370 0.434700490 H10 H 0.552174550 0.430527020 0.597480570 H11 H -0.166813290 0.833035110 0.348518240 H12 H -0.203942700 0.653167540 0.185735420 H13 H -0.289519540 0.002588610 0.309975420 H14 H -0.252419720 0.182451590 0.472752200 #END data_TH5_01712 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 34.0619 _cell_length_b 10.8835 _cell_length_c 25.3383 _cell_angle_alpha 90.0 _cell_angle_beta 78.5079 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.424887310 1.130816650 0.108415290 C2 C 0.319388420 1.314404270 0.194430050 C3 C 0.434967480 1.121130940 0.003942790 C4 C 0.439661720 1.185596140 -0.044782770 C5 C 0.385931570 1.314519650 0.140166830 C6 C 0.439660970 1.314397730 -0.044783930 C7 C 0.319389350 1.185603970 0.194433120 C8 C 0.434964740 1.378868540 0.003940440 C9 C 0.458380830 1.185490300 0.133226960 C10 C 0.352942640 1.121133090 0.167072030 C11 C 0.424885460 1.369192070 0.108413730 C12 C 0.430347700 1.314519640 0.051847390 C13 C 0.515594510 1.185610800 0.175625810 C14 C 0.430349270 1.185485210 0.051848450 C15 C 0.486745910 1.121141850 0.154246080 C16 C 0.385932230 1.185486510 0.140168730 C17 C 0.352941040 1.378874380 0.167066940 C18 C 0.486742230 1.378876420 0.154249610 C19 C 0.458379370 1.314525000 0.133227770 C20 C 0.515592310 1.314411760 0.175628300 C21 C 0.574568730 1.320564040 0.219325790 C22 C 0.574570240 1.179468110 0.219324820 C23 C 0.250801110 1.179456840 0.250377090 C24 C 0.250798610 1.320554530 0.250369590 C25 C 0.449247870 1.320539840 -0.144388260 C26 C 0.449245480 1.179442530 -0.144386580 N1 N 0.444418770 1.125241060 -0.094186060 N2 N 0.444416630 1.374746960 -0.094188580 N3 N 0.544846820 1.125260080 0.197301540 N4 N 0.544841540 1.374767090 0.197308180 N5 N 0.285367950 1.125253210 0.222177560 N6 N 0.285367460 1.374756270 0.222175650 O1 O 0.598922570 1.120696390 0.237370220 O2 O 0.598924010 1.379340050 0.237363160 O3 O 0.222483170 1.120681070 0.273485710 O4 O 0.222476830 1.379331070 0.273466250 O5 O 0.453196040 1.379314340 -0.185515820 O6 O 0.453187520 1.120663530 -0.185512340 H1 H 0.424887250 1.030664190 0.108417560 H2 H 0.435012220 1.021424920 0.003498800 H3 H 0.435006250 1.478574520 0.003494360 H4 H 0.352636240 1.021427100 0.167322850 H5 H 0.424882670 1.469344520 0.108414250 H6 H 0.487011000 1.021435680 0.154439370 H7 H 0.352634320 1.478580470 0.167316710 H8 H 0.487003460 1.478582620 0.154447410 H9 H 0.284929040 1.032241810 0.222540870 H10 H 0.284926380 1.467767660 0.222530710 H11 H 0.545220470 1.467778700 0.197588670 H12 H 0.545225720 1.032248620 0.197584440 H13 H 0.444474910 1.032229450 -0.094825150 H14 H 0.444476440 1.467758510 -0.094830530 #END data_TH5_01713 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 23.0187 _cell_length_b 13.0307 _cell_length_c 10.077 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.686735840 0.933532240 0.934691440 C2 C 0.523552100 0.843921490 1.108329620 C3 C 0.746424570 0.792600610 0.812588660 C4 C 0.748774840 0.720151510 0.709974120 C5 C 0.583662010 0.889161220 0.922040460 C6 C 0.701190900 0.707628300 0.624682160 C7 C 0.571134710 0.856447880 1.193622380 C8 C 0.651206440 0.767538700 0.641918080 C9 C 0.671362910 1.031535750 0.859079830 C10 C 0.625283480 0.885532110 1.142420410 C11 C 0.598670890 0.910355330 0.776841540 C12 C 0.649251990 0.838861330 0.743452110 C13 C 0.679553830 1.208035940 0.791701570 C14 C 0.696922410 0.851408610 0.828896560 C15 C 0.699219120 1.125298970 0.868325230 C16 C 0.631331070 0.901707900 1.007486700 C17 C 0.530065890 0.860467790 0.971742350 C18 C 0.603998760 1.100244580 0.697664620 C19 C 0.623691540 1.018991550 0.773636930 C20 C 0.631967630 1.195515630 0.706416640 C21 C 0.638187670 1.376855950 0.632962680 C22 C 0.690315020 1.390572400 0.726392270 C23 C 0.511398080 0.810423930 1.389642310 C24 C 0.459273730 0.796692320 1.296204690 C25 C 0.752405720 0.571723430 0.498132720 C26 C 0.804530310 0.585436510 0.591573580 N1 N 0.797601060 0.658910040 0.689186710 N2 N 0.705424400 0.634649160 0.523965830 N3 N 0.706061280 1.304146420 0.797255120 N4 N 0.613878160 1.279893510 0.632049140 N5 N 0.562675790 0.839180930 1.328792670 N6 N 0.470500720 0.814924470 1.163571080 O1 O 0.715533380 1.471413610 0.736664750 O2 O 0.619984940 1.446264470 0.565381130 O3 O 0.507505620 0.796905720 1.507825020 O4 O 0.411956960 0.771721710 1.336539410 O5 O 0.752771010 0.510120390 0.408658490 O6 O 0.848320280 0.535250980 0.579956910 H1 H 0.723734760 0.943270760 1.001014720 H2 H 0.783499120 0.801693120 0.878063970 H3 H 0.614610140 0.757238180 0.575347170 H4 H 0.661841140 0.895017000 1.209304010 H5 H 0.561669160 0.900615580 0.710526700 H6 H 0.736094000 1.135803670 0.934035390 H7 H 0.492953630 0.850566890 0.906575080 H8 H 0.567199100 1.091365240 0.631336450 H9 H 0.596638270 0.847931850 1.391618550 H10 H 0.435742360 0.805576380 1.103208570 H11 H 0.579570890 1.272021010 0.570010940 H12 H 0.740476690 1.314359670 0.858403680 H13 H 0.832303480 0.667072490 0.750003450 H14 H 0.671406170 0.624732250 0.461588160 #END data_TH5_01714 loop_ _symmetry_equiv_pos_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 17.3992 _cell_length_b 10.5714 _cell_length_c 19.2414 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.880940450 0.628818900 0.583899740 C2 C 0.880135210 1.034044370 0.561630850 C3 C 1.007917130 0.522918200 0.625474900 C4 C 1.064094850 0.512565160 0.677343910 C5 C 0.875527750 0.844012800 0.630263490 C6 C 1.058398910 0.585427530 0.737996100 C7 C 0.885828340 0.961183750 0.500978670 C8 C 0.996520770 0.668721720 0.746841710 C9 C 0.807297110 0.602852270 0.624804670 C10 C 0.886359620 0.828860300 0.505198920 C11 C 0.870398640 0.763668050 0.696149320 C12 C 0.941331570 0.678357700 0.695387650 C13 C 0.685605400 0.505744150 0.650750660 C14 C 0.947036990 0.605361710 0.634626440 C15 C 0.749816470 0.518272710 0.607338810 C16 C 0.881233050 0.771020200 0.569501920 C17 C 0.874965420 0.974661330 0.626569290 C18 C 0.738413580 0.664081030 0.728701320 C19 C 0.801589060 0.675849560 0.685565380 C20 C 0.679906330 0.578612110 0.711400150 C21 C 0.554208790 0.481916390 0.740986990 C22 C 0.560450570 0.402095970 0.674546750 C23 C 0.890826830 1.153655280 0.427393190 C24 C 0.884597290 1.233472620 0.493836660 C25 C 1.178805500 0.493212860 0.784857550 C26 C 1.185048350 0.413402410 0.718412840 N1 N 1.126618630 0.430957120 0.670732800 N2 N 1.115586000 0.572102620 0.788223820 N3 N 0.626062050 0.421918450 0.635569140 N4 N 0.615020840 0.563078430 0.753054990 N5 N 0.890849550 1.024235550 0.437497230 N6 N 0.879814350 1.165376180 0.554987890 O1 O 0.511257870 0.327486670 0.657891220 O2 O 0.499822870 0.473789820 0.779689480 O3 O 0.895363900 1.201315990 0.370525680 O4 O 0.883953930 1.347630970 0.492325870 O5 O 1.226046350 0.486973230 0.830682030 O6 O 1.237494530 0.340679260 0.708876590 H1 H 0.885368400 0.572165660 0.536737350 H2 H 1.012863870 0.466084630 0.578721060 H3 H 0.992651770 0.724698890 0.793988860 H4 H 0.890790630 0.773333830 0.457931500 H5 H 0.865970300 0.820329760 0.743308610 H6 H 0.753667970 0.461417520 0.560508580 H7 H 0.870575980 1.031939860 0.673204650 H8 H 0.733441270 0.720043110 0.775769330 H9 H 0.894987680 0.972877980 0.393244090 H10 H 0.875736020 1.219248240 0.598333840 H11 H 0.610100400 0.615050170 0.797025480 H12 H 0.629368320 0.368660990 0.591940970 H13 H 1.131514040 0.377739670 0.627212110 H14 H 1.112251080 0.624105880 0.832304650 #END data_TH5_01715 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.9354 _cell_length_b 23.5325 _cell_length_c 17.6708 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.799979940 0.663020160 0.433621200 C2 C 0.726396720 0.489589670 0.401342940 C3 C 0.900616750 0.683402430 0.541581730 C4 C 0.975630240 0.673187870 0.572151620 C5 C 0.820003960 0.565856990 0.388459080 C6 C 1.028063360 0.636379800 0.535202090 C7 C 0.673962430 0.526397440 0.438289780 C8 C 1.005536990 0.609746550 0.467645470 C9 C 0.820370100 0.682521210 0.353453750 C10 C 0.694893650 0.583294300 0.450305660 C11 C 0.897018060 0.594898280 0.365237870 C12 C 0.931389160 0.620063920 0.437868360 C13 C 0.817216330 0.742486350 0.243253270 C14 C 0.878861860 0.656939440 0.474883910 C15 C 0.792588340 0.730656240 0.317298400 C16 C 0.767475810 0.602731080 0.425474340 C17 C 0.799818660 0.509638740 0.376370150 C18 C 0.897501210 0.656999810 0.243357510 C19 C 0.872895820 0.645645630 0.316435920 C20 C 0.869644860 0.705676640 0.206301450 C21 C 0.868855050 0.765767160 0.090984860 C22 C 0.811419620 0.806089520 0.131463040 C23 C 0.575012100 0.449508010 0.453284480 C24 C 0.632455560 0.409184600 0.412816320 C25 C 1.130255100 0.651392410 0.633746490 C26 C 1.072814120 0.691710710 0.674226410 N1 N 1.000508640 0.698754350 0.639216160 N2 N 1.102078440 0.627451450 0.567641020 N3 N 0.791013150 0.790409450 0.204243620 N4 N 0.892572800 0.719102240 0.132661410 N5 N 0.601559170 0.504633720 0.462172350 N6 N 0.703128290 0.433333420 0.390595540 O1 O 0.786132730 0.848422760 0.101434430 O2 O 0.891428880 0.774512820 0.027238880 O3 O 0.511254880 0.433832990 0.475596940 O4 O 0.616560300 0.359913510 0.401421940 O5 O 1.195337900 0.641508810 0.658313670 O6 O 1.090037650 0.715413280 0.732523050 H1 H 0.759207750 0.691640270 0.462351320 H2 H 0.860474110 0.711972120 0.570631120 H3 H 1.046570830 0.581327340 0.439491800 H4 H 0.653873620 0.611435630 0.478968230 H5 H 0.937785830 0.566274880 0.336507810 H6 H 0.751988100 0.759427220 0.345396010 H7 H 0.839976070 0.480794310 0.347825280 H8 H 0.938071000 0.628780690 0.214245290 H9 H 0.563073910 0.530709750 0.488934970 H10 H 0.740375530 0.406248310 0.364001990 H11 H 0.930415040 0.692919940 0.105248210 H12 H 0.753126880 0.817386320 0.230195580 H13 H 0.963281700 0.725435750 0.666549600 H14 H 1.140582820 0.600977690 0.541605730 #END data_TH5_01716 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 19.106 _cell_length_b 18.0298 _cell_length_c 20.4475 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.772545750 0.209048750 0.742453500 C2 C 0.621898950 0.357023820 0.829010060 C3 C 0.896793340 0.204472940 0.794490770 C4 C 0.937588630 0.190378090 0.850066080 C5 C 0.688107740 0.243570730 0.827017260 C6 C 0.905562570 0.168023160 0.908512440 C7 C 0.653922460 0.379378000 0.770563050 C8 C 0.832707800 0.159741920 0.911445140 C9 C 0.731743790 0.136547070 0.735505030 C10 C 0.703352450 0.333371580 0.740277240 C11 C 0.713273860 0.167676790 0.850621120 C12 C 0.792838220 0.173770780 0.856365700 C13 C 0.685220760 0.028887530 0.681302660 C14 C 0.824922320 0.196164680 0.797813330 C15 C 0.724695720 0.094351850 0.679407540 C16 C 0.720190500 0.265965960 0.768465450 C17 C 0.639269220 0.288638230 0.857234300 C18 C 0.660604050 0.049622390 0.796357560 C19 C 0.699657450 0.114152710 0.794056360 C20 C 0.653190560 0.006534880 0.739747320 C21 C 0.603744160 -0.105487080 0.686614830 C22 C 0.638829780 -0.080999290 0.622590620 C23 C 0.587162630 0.497362720 0.769874030 C24 C 0.552086350 0.472877360 0.833904530 C25 C 1.020195930 0.161033940 0.965114210 C26 C 1.055278650 0.185528700 0.901089820 N1 N 1.010211550 0.197912670 0.849370050 N2 N 0.948173090 0.154609420 0.962588980 N3 N 0.676458660 -0.015670690 0.626178330 N4 N 0.614409130 -0.058969550 0.739393970 N5 N 0.635062360 0.447847800 0.744222970 N6 N 0.573023980 0.404542000 0.857439410 O1 O 0.633655890 -0.116613130 0.572829050 O2 O 0.569350710 -0.161508380 0.690195190 O3 O 0.573570570 0.555835040 0.744064420 O4 O 0.509277870 0.510954060 0.861444720 O5 O 1.053544570 0.148405210 1.014009760 O6 O 1.117855360 0.193314830 0.896646100 H1 H 0.797446680 0.226432330 0.697006800 H2 H 0.922103800 0.221749160 0.749486810 H3 H 0.808435410 0.142411750 0.956929680 H4 H 0.727838880 0.351200010 0.695043270 H5 H 0.688369550 0.150298030 0.896067640 H6 H 0.749276560 0.111159740 0.633915130 H7 H 0.614171730 0.271854880 0.902486810 H8 H 0.635594260 0.031824200 0.841350250 H9 H 0.657747070 0.464739600 0.702028220 H10 H 0.549462390 0.389150200 0.899660740 H11 H 0.590973640 -0.075826670 0.781239970 H12 H 0.699276220 -0.000239540 0.583612690 H13 H 1.034084560 0.214028590 0.807512940 H14 H 0.925793710 0.138430530 1.005141950 #END data_TH5_01717 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 22.3901 _cell_length_b 11.4542 _cell_length_c 18.7003 _cell_angle_alpha 90.0 _cell_angle_beta 58.8983 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.182585010 0.994470050 0.780162230 C2 C 0.138251800 0.774661700 0.626447210 C3 C 0.118989450 1.194928740 0.826202980 C4 C 0.055515750 1.255357220 0.868646220 C5 C 0.109393110 0.857760760 0.758662590 C6 C -0.007617960 1.193618570 0.907822790 C7 C 0.201386160 0.836396020 0.587270770 C8 C -0.007343990 1.071387450 0.904594880 C9 C 0.175936780 0.910896790 0.847638400 C10 C 0.218464100 0.909228920 0.634310380 C11 C 0.065742660 0.880208240 0.852666040 C12 C 0.055537000 1.012438120 0.862567720 C13 C 0.210308960 0.812817750 0.934525720 C14 C 0.118784850 1.074288320 0.823321780 C15 C 0.224546920 0.893147990 0.871124250 C16 C 0.172640800 0.919609010 0.719415210 C17 C 0.092127150 0.785690720 0.712706160 C18 C 0.098218750 0.769597250 0.949511800 C19 C 0.112690050 0.849042850 0.886884050 C20 C 0.147177840 0.751072910 0.973698490 C21 C 0.179649220 0.647097120 1.065098680 C22 C 0.248807750 0.714732870 1.022184500 C23 C 0.234095220 0.753607810 0.449154420 C24 C 0.164930100 0.685987610 0.492069960 C25 C -0.075789540 1.377372750 0.956354210 C26 C -0.006629010 1.445005330 0.913432020 N1 N 0.052779810 1.376889390 0.873436230 N2 N -0.069518870 1.257294100 0.949325370 N3 N 0.257492930 0.791634280 0.960574670 N4 N 0.135199460 0.672021950 1.036455940 N5 N 0.245693970 0.822808370 0.501333890 N6 N 0.123397260 0.703212780 0.577224850 O1 O 0.292269510 0.701185750 1.041275280 O2 O 0.165489280 0.577217840 1.119951450 O3 O 0.275172420 0.746363600 0.375021290 O4 O 0.148380000 0.622418620 0.453689610 O5 O -0.131504920 1.426291820 0.993481250 O6 O -0.004724340 1.550272140 0.914791670 H1 H 0.231676820 1.042473890 0.749698100 H2 H 0.167570700 1.243554480 0.796086930 H3 H -0.056507440 1.024429920 0.935128890 H4 H 0.267468840 0.956638280 0.603373910 H5 H 0.016652400 0.832200000 0.883124360 H6 H 0.273575900 0.940494040 0.841200010 H7 H 0.043388150 0.737513950 0.742424560 H8 H 0.049507200 0.721347470 0.980234670 H9 H 0.291477610 0.866834640 0.472169190 H10 H 0.077995040 0.658085350 0.604641330 H11 H 0.089837100 0.626788230 1.065322550 H12 H 0.303312470 0.835566170 0.932857960 H13 H 0.097951320 1.422674070 0.845434970 H14 H -0.115529190 1.213912830 0.977913960 #END data_TH5_01718 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 17.3671 _cell_length_b 20.3967 _cell_length_c 16.2754 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.264027350 0.447426750 0.643535750 C2 C 0.191591880 0.649239420 0.649079250 C3 C 0.157156240 0.357996500 0.646334710 C4 C 0.092033400 0.330870590 0.608549630 C5 C 0.211611190 0.546434040 0.579885740 C6 C 0.063520150 0.358088700 0.535547640 C7 C 0.220107310 0.622022840 0.722080170 C8 C 0.100098410 0.412462250 0.500255870 C9 C 0.322694310 0.446108330 0.573539150 C10 C 0.244485870 0.556548850 0.723764610 C11 C 0.211257480 0.497800660 0.508430080 C12 C 0.164339050 0.438929690 0.537955930 C13 C 0.443573910 0.424157400 0.506835550 C14 C 0.192904750 0.411661540 0.611089010 C15 C 0.396879110 0.421614050 0.576974970 C16 C 0.240176440 0.519167630 0.653019020 C17 C 0.187425450 0.611012290 0.577682670 C18 C 0.339827610 0.476084430 0.430898420 C19 C 0.294130870 0.473377840 0.500405650 C20 C 0.415063250 0.451379440 0.433835200 C21 C 0.538323850 0.430020320 0.361660460 C22 C 0.569556990 0.400201890 0.441630070 C23 C 0.200822320 0.726723640 0.796815880 C24 C 0.169577710 0.756537060 0.716847060 C25 C -0.041804130 0.276097100 0.529527020 C26 C -0.010572490 0.246284010 0.609501510 N1 N 0.053829820 0.276803300 0.641496340 N2 N -0.001405330 0.329528850 0.500082470 N3 N 0.518747700 0.400166460 0.506972220 N4 N 0.463519050 0.452902010 0.365560460 N5 N 0.223219590 0.661844170 0.791629030 N6 N 0.167987840 0.714568030 0.650214910 O1 O 0.634027400 0.378427390 0.446578590 O2 O 0.576768770 0.433077190 0.299981980 O3 O 0.205321620 0.758075490 0.859545840 O4 O 0.148037420 0.812724640 0.712955220 O5 O -0.097755130 0.254135960 0.495177380 O6 O -0.040507920 0.199488600 0.641786160 H1 H 0.286199200 0.426264350 0.700300640 H2 H 0.178765800 0.336553530 0.702833160 H3 H 0.077560540 0.433160370 0.443734130 H4 H 0.266465180 0.535953250 0.780594790 H5 H 0.189085290 0.518967810 0.451668110 H6 H 0.419506130 0.400440030 0.633178540 H7 H 0.165262140 0.632555840 0.521489310 H8 H 0.318314030 0.497057110 0.374081760 H9 H 0.243682270 0.642871350 0.844802100 H10 H 0.147261010 0.734901300 0.597955940 H11 H 0.443730800 0.472411380 0.312401470 H12 H 0.540139470 0.380367370 0.559248350 H13 H 0.073744680 0.256618770 0.694203660 H14 H -0.022666470 0.348649040 0.447350640 #END data_TH5_01719 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 16.4901 _cell_length_b 10.8875 _cell_length_c 22.0179 _cell_angle_alpha 124.166 _cell_angle_beta 122.3676 _cell_angle_gamma 41.136 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.388312160 0.280012760 0.809868660 C2 C 0.271192350 0.438320620 0.993320810 C3 C 0.628901630 0.019188860 0.812566140 C4 C 0.741394530 -0.171637520 0.813912800 C5 C 0.345553860 0.222186730 0.877736890 C6 C 0.741915210 -0.300824420 0.814054500 C7 C 0.270666960 0.567510750 0.993178360 C8 C 0.629944630 -0.239318350 0.812852050 C9 C 0.301751370 0.245232390 0.740802260 C10 C 0.307902800 0.523250490 0.934826850 C11 C 0.389274780 0.040926220 0.810131670 C12 C 0.519339160 -0.050726230 0.811530160 C13 C 0.153476460 0.279409760 0.622718330 C14 C 0.518817100 0.078692940 0.811386660 C15 C 0.227984510 0.326773740 0.682189470 C16 C 0.345030570 0.351607810 0.877594960 C17 C 0.308951390 0.264731470 0.935111190 C18 C 0.229014290 0.068285240 0.682475970 C19 C 0.302268860 0.115817440 0.740945170 C20 C 0.153989650 0.150234270 0.622862020 C21 C 0.001188930 0.179399630 0.501148100 C22 C 0.000623300 0.320911300 0.500992030 C23 C 0.193964740 0.796365590 1.112305270 C24 C 0.194551330 0.654832490 1.112465000 C25 C 0.971374950 -0.564887760 0.816687950 C26 C 0.970806260 -0.423363370 0.816538770 N1 N 0.854949220 -0.239023910 0.815146240 N2 N 0.855959050 -0.489276050 0.815422110 N3 N 0.077428430 0.357471100 0.562278900 N4 N 0.078419030 0.107244360 0.562558830 N5 N 0.232402850 0.738487780 1.052206910 N6 N 0.233409880 0.488237980 1.052479520 O1 O -0.062721620 0.394453640 0.450667270 O2 O -0.061667210 0.135020910 0.450947190 O3 O 0.162044450 0.947285280 1.161425600 O4 O 0.163134860 0.687825110 1.161722970 O5 O 1.066355440 -0.730314980 0.817856230 O6 O 1.065315390 -0.470875210 0.817590550 H1 H 0.387904590 0.380468970 0.809759430 H2 H 0.629522260 0.118039560 0.812465620 H3 H 0.631373770 -0.340474360 0.812974950 H4 H 0.307157630 0.624250330 0.935250460 H5 H 0.389678080 -0.059519620 0.810245760 H6 H 0.226904610 0.426927760 0.681534630 H7 H 0.309009910 0.165723450 0.935752440 H8 H 0.228727660 -0.031550680 0.682044340 H9 H 0.231525930 0.833214210 1.052867030 H10 H 0.233301530 0.396370200 1.053347750 H11 H 0.077811320 0.014182270 0.561877950 H12 H 0.076067880 0.450991760 0.561395310 H13 H 0.856052220 -0.147383630 0.815072220 H14 H 0.857812940 -0.584224180 0.815543930 #END data_TH5_01720 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.426 _cell_length_b 26.0324 _cell_length_c 10.8256 _cell_angle_alpha 90.0 _cell_angle_beta 74.8274 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.175283290 0.108573870 0.322786640 C2 C 0.073953450 0.066950320 -0.024854420 C3 C 0.227147410 0.034411570 0.463580930 C4 C 0.306892330 -0.007981700 0.472925650 C5 C 0.231246510 0.080093060 0.099803940 C6 C 0.410649990 -0.022543770 0.367777690 C7 C -0.029803520 0.081513950 0.080290400 C8 C 0.434768520 0.005271170 0.253174170 C9 C 0.279035250 0.150848760 0.279216160 C10 C -0.002473840 0.095435900 0.195826070 C11 C 0.367308320 0.081623670 0.128186290 C12 C 0.355581100 0.047060060 0.244774160 C13 C 0.381120550 0.233619400 0.280915180 C14 C 0.251637600 0.061649070 0.350113060 C15 C 0.277761610 0.199164500 0.332640220 C16 C 0.127301870 0.094681830 0.205139970 C17 C 0.205153540 0.066293840 -0.014579430 C18 C 0.485376130 0.170028330 0.122228130 C19 C 0.382978500 0.136261320 0.173874900 C20 C 0.484873360 0.219059090 0.175762110 C21 C 0.594962810 0.303692270 0.172601470 C22 C 0.481303530 0.319643100 0.287789270 C23 C -0.196791740 0.068659240 -0.043293420 C24 C -0.083129930 0.052700570 -0.158473520 C25 C 0.472435710 -0.095008590 0.489437110 C26 C 0.358766280 -0.079058810 0.604619370 N1 N 0.286467440 -0.036754920 0.585028560 N2 N 0.487458590 -0.064964400 0.381342580 N3 N 0.384649280 0.282766250 0.331104570 N4 N 0.585631470 0.254561330 0.127404000 N5 N -0.158792260 0.081611330 0.065774780 N6 N 0.042199760 0.053404070 -0.137908090 O1 O 0.477369310 0.361522210 0.336534680 O2 O 0.685730660 0.332279160 0.125397640 O3 O -0.311043660 0.069718290 -0.048420090 O4 O -0.102688590 0.040457950 -0.259554670 O5 O 0.543230260 -0.131296340 0.493751180 O6 O 0.334849920 -0.102061390 0.704891890 H1 H 0.094602450 0.119897460 0.404544510 H2 H 0.147084670 0.045364710 0.545543560 H3 H 0.515340320 -0.006322840 0.172344080 H4 H -0.083518270 0.106647460 0.276646620 H5 H 0.447982270 0.070299880 0.046422540 H6 H 0.197914970 0.210816900 0.414048570 H7 H 0.284749370 0.054961560 -0.096550260 H8 H 0.566160600 0.159138310 0.040835030 H9 H -0.234758380 0.092043460 0.140876440 H10 H 0.116086740 0.042798600 -0.214660470 H11 H 0.661234470 0.244594770 0.051485200 H12 H 0.310396630 0.293830760 0.407044950 H13 H 0.211893650 -0.026705430 0.661767540 H14 H 0.562748220 -0.075943220 0.306226150 #END data_TH5_01721 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.3453 _cell_length_b 19.4516 _cell_length_c 26.2815 _cell_angle_alpha 90.0 _cell_angle_beta 124.4031 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.227845790 1.000742760 0.921012630 C2 C -0.054775410 1.001374780 0.897867760 C3 C 0.232726890 1.043974510 0.829039400 C4 C 0.215698160 1.097981450 0.788871800 C5 C 0.091074380 1.057854690 0.917054370 C6 C 0.179681470 1.161180240 0.793978560 C7 C -0.018758260 0.938175930 0.892763110 C8 C 0.160653030 1.170437430 0.839256900 C9 C 0.296776490 1.034612600 0.984008580 C10 C 0.072827370 0.934992620 0.899878450 C11 C 0.161188120 1.117705440 0.930463900 C12 C 0.177662030 1.116862610 0.878709490 C13 C 0.440607590 1.046696640 1.087934050 C14 C 0.213745730 1.053550040 0.873594290 C15 C 0.386093460 1.009001040 1.032976400 C16 C 0.127155750 0.994541930 0.911939040 C17 C 0.000754560 1.061459040 0.910094620 C18 C 0.314019410 1.135459590 1.043198510 C19 C 0.260693360 1.097924600 0.989125760 C20 C 0.404588440 1.109892880 1.093042800 C21 C 0.551163840 1.125310170 1.200401750 C22 C 0.590619540 1.056080200 1.194806080 C23 C -0.167402240 0.876997020 0.872760560 C24 C -0.206862520 0.946230800 0.878346910 C25 C 0.179980050 1.209930110 0.706875320 C26 C 0.219427450 1.140696380 0.701277940 N1 N 0.233578890 1.091053130 0.743156420 N2 N 0.163808070 1.213477400 0.753047910 N3 N 0.531037520 1.023233500 1.138671090 N4 N 0.461260910 1.145652940 1.148568190 N5 N -0.076467960 0.879715800 0.880563580 N6 N -0.146233950 1.002139280 0.890457330 O1 O 0.668287050 1.032361620 1.236706460 O2 O 0.595968730 1.159273190 1.246959830 O3 O -0.213045580 0.824139560 0.862282420 O4 O -0.285386590 0.951055330 0.872515390 O5 O 0.164353860 1.257648370 0.673128900 O6 O 0.236656750 1.130731140 0.662864040 H1 H 0.255850090 0.951600290 0.917042370 H2 H 0.260619760 0.995256940 0.824697540 H3 H 0.132779540 1.219563980 0.842818850 H4 H 0.100034990 0.885809970 0.895836390 H5 H 0.133177660 1.166845300 0.934433770 H6 H 0.414638550 0.960135520 1.029500080 H7 H -0.027797130 1.110121610 0.913960560 H8 H 0.286797940 1.184435310 1.047631840 H9 H -0.051421810 0.833703790 0.876753200 H10 H -0.173209130 1.047404800 0.894014820 H11 H 0.436206350 1.191370450 1.152945310 H12 H 0.557997970 0.977674610 1.135672210 H13 H 0.259586450 1.045706090 0.738900960 H14 H 0.137809120 1.259408860 0.756171980 #END data_TH5_01722 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.7215 _cell_length_b 20.9489 _cell_length_c 18.4681 _cell_angle_alpha 90.0 _cell_angle_beta 74.3767 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.140761460 0.241141060 0.741070270 C2 C -0.075343010 0.364115970 0.600136860 C3 C 0.255987720 0.294593440 0.846556300 C4 C 0.216312550 0.332264730 0.911649820 C5 C -0.096008640 0.307949180 0.715759980 C6 C 0.041875600 0.356038210 0.941342050 C7 C 0.099089880 0.340341200 0.570443290 C8 C -0.093066700 0.342166950 0.905970610 C9 C -0.000585540 0.188426410 0.763006840 C10 C 0.176062550 0.300110340 0.613868620 C11 C -0.182072220 0.285139320 0.796021250 C12 C -0.052746770 0.304952460 0.841746210 C13 C -0.115729580 0.081154370 0.778962610 C14 C 0.122004620 0.281134940 0.812001190 C15 C 0.029559830 0.123357230 0.756070730 C16 C 0.078741180 0.284132600 0.686013580 C17 C -0.172995210 0.347684780 0.673287440 C18 C -0.319495770 0.170927590 0.815477910 C19 C -0.175339480 0.212242590 0.792750280 C20 C -0.290167890 0.104927330 0.808649880 C21 C -0.417015100 -0.004532130 0.826494070 C22 C -0.225926210 -0.030574290 0.793970410 C23 C 0.128540500 0.397112970 0.449864800 C24 C -0.062540320 0.423162450 0.482395830 C25 C 0.130936100 0.409870340 1.045434420 C26 C 0.322028640 0.383831560 1.012904170 N1 N 0.346349970 0.347261040 0.948665500 N2 N 0.008443420 0.393314590 1.006182920 N3 N -0.092780530 0.015159750 0.773195930 N4 N -0.430694840 0.061211770 0.830701970 N5 N 0.191308650 0.357929120 0.497428860 N6 N -0.146596690 0.403979460 0.554946670 O1 O -0.195269240 -0.087089010 0.787202780 O2 O -0.545550600 -0.039350960 0.846834430 O3 O 0.216851850 0.410165650 0.387107100 O4 O -0.133415230 0.457923860 0.446744280 O5 O 0.091557450 0.442491820 1.101369360 O6 O 0.441860930 0.394764610 1.041732540 H1 H 0.276397940 0.222655480 0.717980520 H2 H 0.391453640 0.276423800 0.824031300 H3 H -0.227663090 0.360806720 0.929413710 H4 H 0.311190160 0.281966640 0.590350790 H5 H -0.317708320 0.303627020 0.819105620 H6 H 0.164065010 0.104460390 0.733162810 H7 H -0.307934670 0.366345810 0.695739600 H8 H -0.455059880 0.188836740 0.838531370 H9 H 0.317405590 0.341129920 0.475219950 H10 H -0.272423270 0.421521180 0.575626140 H11 H -0.557423860 0.077667640 0.852249190 H12 H 0.032423340 -0.002718450 0.751858030 H13 H 0.472949100 0.330440350 0.927877650 H14 H -0.116894390 0.410823210 1.028284170 #END data_TH5_01723 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 38.9359 _cell_length_b 12.3271 _cell_length_c 17.5932 _cell_angle_alpha 90.0 _cell_angle_beta 74.7003 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.157569060 0.729500900 0.987018950 C2 C 0.050528810 0.835930880 1.003589630 C3 C 0.178777810 0.550956640 0.909931280 C4 C 0.185134530 0.494444890 0.838458090 C5 C 0.112115390 0.813763020 0.933440570 C6 C 0.178544750 0.544423210 0.772130400 C7 C 0.057118440 0.785956690 1.069918000 C8 C 0.165590360 0.650963980 0.777207210 C9 C 0.179609420 0.832367170 0.962282900 C10 C 0.091473660 0.749738980 1.067776290 C11 C 0.145372790 0.821997180 0.864265750 C12 C 0.159388480 0.706149260 0.847978220 C13 C 0.222028630 0.971916690 0.968071870 C14 C 0.165990870 0.656081350 0.914425360 C15 C 0.203934950 0.876556740 0.998319470 C16 C 0.118716850 0.763696080 0.999888070 C17 C 0.078287270 0.849744140 0.935047800 C18 C 0.190746170 0.976572300 0.865601750 C19 C 0.173006900 0.882438660 0.895836960 C20 C 0.215437260 1.021899620 0.901747870 C21 C 0.258855930 1.168074160 0.904605290 C22 C 0.266075540 1.113322130 0.977262110 C23 C -0.006054050 0.806489890 1.145336940 C24 C -0.013273570 0.861226430 1.072673390 C25 C 0.197959040 0.380139170 0.690727190 C26 C 0.205175180 0.325386920 0.763388420 N1 N 0.198009110 0.388360160 0.830730580 N2 N 0.185243280 0.485173570 0.702245090 N3 N 0.246807650 1.019819300 1.002139840 N4 N 0.234038090 1.116645970 0.873661980 N5 N 0.028715460 0.773896770 1.136831620 N6 N 0.015951070 0.870711990 1.008347310 O1 O 0.287140230 1.149891490 1.010016500 O2 O 0.273910440 1.250246720 0.876820500 O3 O -0.029260280 0.793164200 1.205443330 O4 O -0.042495370 0.893491080 1.072238320 O5 O 0.203089720 0.334116360 0.628159390 O6 O 0.216314440 0.233744070 0.761359600 H1 H 0.162692390 0.690640890 1.038594760 H2 H 0.183968210 0.511525220 0.960925840 H3 H 0.160576700 0.688906670 0.725513260 H4 H 0.096290740 0.711152260 1.119443950 H5 H 0.140246770 0.860858960 0.812693260 H6 H 0.209232710 0.838506670 1.049688520 H7 H 0.072902590 0.888536650 0.884026350 H8 H 0.185838550 1.015907570 0.814287280 H9 H 0.033066890 0.737960010 1.185194720 H10 H 0.010785040 0.906943910 0.960911700 H11 H 0.229560780 1.153662290 0.825803620 H12 H 0.251846700 0.984654020 1.050076970 H13 H 0.202889580 0.351191790 0.878127870 H14 H 0.180610460 0.520190150 0.653844860 #END data_TH5_01724 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.0133 _cell_length_b 10.8964 _cell_length_c 34.9335 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.913858320 0.971097570 0.596217060 C2 C 0.860851730 0.831120510 0.709485060 C3 C 0.889845540 1.205291970 0.585168080 C4 C 0.916143520 1.325296530 0.594992400 C5 C 0.957310570 0.937538750 0.663200290 C6 C 0.986178610 1.345418740 0.622949330 C7 C 0.790818330 0.810994090 0.681528350 C8 C 1.029986650 1.245557770 0.641111920 C9 C 1.010166530 0.914277140 0.585820610 C10 C 0.804368080 0.854573470 0.644183960 C11 C 1.043472930 1.008336900 0.647957750 C12 C 1.003601890 1.127418760 0.631243950 C13 C 1.123967770 0.802611220 0.547816750 C14 C 0.933441590 1.107260190 0.603235950 C15 C 1.031563470 0.848857800 0.552999420 C16 C 0.887149680 0.917378710 0.635193200 C17 C 0.944512190 0.894845790 0.700127770 C18 C 1.171703320 0.889109970 0.608943370 C19 C 1.080327820 0.934431420 0.613828650 C20 C 1.194001260 0.822725380 0.575774590 C21 C 1.314583840 0.708578190 0.537908060 C22 C 1.237864200 0.686540200 0.507282100 C23 C 0.688121640 0.700333810 0.727927450 C24 C 0.764837600 0.722391650 0.758554300 C25 C 0.971605060 1.571108240 0.615768670 C26 C 0.894878820 1.549065030 0.585145110 N1 N 0.874443530 1.427333360 0.577668150 N2 N 1.010109550 1.466313560 0.631824910 N3 N 1.149301930 0.736086460 0.515273500 N4 N 1.284966320 0.775046740 0.569432810 N5 N 0.708718400 0.747164840 0.692105960 N6 N 0.844385930 0.786142780 0.746260990 O1 O 1.254316530 0.629825220 0.478338630 O2 O 1.394955930 0.670242190 0.534476190 O3 O 0.615145500 0.645835720 0.734877980 O4 O 0.755770580 0.686284030 0.791021960 O5 O 0.996149580 1.673084900 0.625017300 O6 O 0.855492810 1.632676840 0.568882920 H1 H 0.859400380 0.955448200 0.574479020 H2 H 0.835553310 1.190718680 0.563487540 H3 H 1.084119790 1.262139110 0.662715990 H4 H 0.749708710 0.838506810 0.622756000 H5 H 1.097926890 1.023980690 0.669697770 H6 H 0.977873390 0.832773010 0.531181900 H7 H 0.998283640 0.909930670 0.721982480 H8 H 1.226440030 0.904164950 0.630411090 H9 H 0.657508850 0.731921920 0.672223370 H10 H 0.894320990 0.799976820 0.766756010 H11 H 1.336295200 0.788836610 0.589369120 H12 H 1.099480240 0.720813220 0.494833520 H13 H 0.823743560 1.414247900 0.557428970 H14 H 1.060566380 1.482291260 0.651959550 #END data_TH5_01725 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.1401 _cell_length_b 17.8956 _cell_length_c 31.0763 _cell_angle_alpha 90.0 _cell_angle_beta 44.982 _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 0.210496310 0.877612170 0.789331720 C2 C 0.480457610 1.033860680 0.679720070 C3 C 0.186281230 0.799273360 0.868709850 C4 C 0.168392860 0.798941880 0.920235580 C5 C 0.299066670 0.996137350 0.773245580 C6 C 0.156045380 0.866542510 0.947328360 C7 C 0.492804440 0.966262070 0.652626370 C8 C 0.161576760 0.934545140 0.922922660 C9 C 0.112696220 0.923860510 0.811475310 C10 C 0.407528080 0.913372840 0.686211650 C11 C 0.187645840 1.002722290 0.839472020 C12 C 0.179261890 0.934363640 0.872057830 C13 C -0.045423260 0.953918530 0.829670710 C14 C 0.191629470 0.866640750 0.844916840 C15 C 0.040480150 0.904957090 0.806949070 C16 C 0.311436600 0.928415720 0.746103520 C17 C 0.382820240 1.048644640 0.740428090 C18 C 0.015778430 1.040231400 0.861156350 C19 C 0.100328290 0.991584880 0.838615140 C20 C -0.057766800 1.021521370 0.856759590 C21 C -0.221335710 1.055663930 0.876788920 C22 C -0.207811460 0.981609130 0.847112220 C23 C 0.680347790 1.001990030 0.554949380 C24 C 0.666826310 1.076039800 0.584631520 C25 C 0.131549020 0.799924330 1.026222310 C26 C 0.145084050 0.725870640 0.996540220 N1 N 0.162316270 0.732623310 0.946032170 N2 N 0.138399460 0.863574580 0.998514110 N3 N -0.120474480 0.937577840 0.826267760 N4 N -0.144383020 1.068536100 0.878740920 N5 N 0.591324630 0.953905670 0.592126800 N6 N 0.567403540 1.084855870 0.644609090 O1 O -0.269473180 0.963528930 0.842484680 O2 O -0.294275880 1.099272970 0.896894850 O3 O 0.763170480 0.987232390 0.502784560 O4 O 0.738388800 1.122971020 0.557198260 O5 O 0.116070510 0.801933690 1.070619070 O6 O 0.140893410 0.666183350 1.016203990 H1 H 0.220099110 0.825048800 0.768263670 H2 H 0.195729030 0.746631390 0.848084920 H3 H 0.151913740 0.986562980 0.944241520 H4 H 0.417923110 0.861216860 0.664807920 H5 H 0.178050800 1.055287610 0.860535760 H6 H 0.049307550 0.852763120 0.786062920 H7 H 0.374096430 1.101149240 0.760969880 H8 H 0.005496550 1.092702070 0.882208910 H9 H 0.601438840 0.905341710 0.571941950 H10 H 0.559687930 1.133920080 0.663556890 H11 H -0.154348170 1.117551630 0.898425880 H12 H -0.112603600 0.888960940 0.806822260 H13 H 0.171095630 0.683358070 0.926961210 H14 H 0.129332780 0.911941510 1.018576990 #END data_TH5_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 12.0796 _cell_length_b 19.0268 _cell_length_c 19.7142 _cell_angle_alpha 90.0 _cell_angle_beta 133.4632 _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 0.020678010 0.444647760 0.414997810 C2 C 0.392824220 0.398343790 0.436572660 C3 C -0.123421100 0.562820950 0.336504840 C4 C -0.209966620 0.605421970 0.256667330 C5 C 0.125551620 0.406522880 0.350310940 C6 C -0.246114580 0.582046110 0.175942890 C7 C 0.428973380 0.421716990 0.517297600 C8 C -0.195750980 0.516045890 0.174972530 C9 C -0.071593720 0.376481270 0.376073550 C10 C 0.312316310 0.437553090 0.514244150 C11 C -0.046219640 0.401385290 0.265600360 C12 C -0.110382910 0.474337490 0.254075780 C13 C -0.203017410 0.276949970 0.368051920 C14 C -0.074172250 0.497755050 0.334945510 C15 C -0.118674900 0.338827860 0.412462470 C16 C 0.161765680 0.429939980 0.431181110 C17 C 0.239978900 0.390779690 0.352706720 C18 C -0.190994490 0.292047130 0.250937070 C19 C -0.107802710 0.353061330 0.295204960 C20 C -0.239156670 0.253571090 0.287331580 C21 C -0.376329830 0.149888300 0.275279100 C22 C -0.336736060 0.175497540 0.363706710 C23 C 0.706166460 0.414365040 0.609998210 C24 C 0.666565950 0.388766460 0.521563900 C25 C -0.387741150 0.691941890 0.091486820 C26 C -0.348131920 0.717551550 0.179919950 N1 N -0.262424890 0.671435650 0.254511930 N2 N -0.332446480 0.626154380 0.098138150 N3 N -0.253259100 0.237028890 0.401811430 N4 N -0.323261140 0.191739120 0.245445930 N5 N 0.582544190 0.428476780 0.599188300 N6 N 0.512518910 0.383193890 0.442815620 O1 O -0.376167280 0.143811170 0.397157780 O2 O -0.448769660 0.096873740 0.235051240 O3 O 0.836406660 0.421523700 0.683525710 O4 O 0.763813010 0.374606590 0.521411330 O5 O -0.461971490 0.727120280 0.021374880 O6 O -0.389349020 0.774069330 0.183488120 H1 H 0.048789150 0.462823090 0.477768280 H2 H -0.096067810 0.581411050 0.398633120 H3 H -0.224356230 0.498447330 0.112123560 H4 H 0.341531080 0.455611140 0.577130690 H5 H -0.074318840 0.383209060 0.202833900 H6 H -0.091303960 0.356467570 0.474912360 H7 H 0.213227150 0.372645340 0.290614730 H8 H -0.219572920 0.273490750 0.188414840 H9 H 0.610417110 0.445298080 0.658054030 H10 H 0.488180940 0.366263190 0.385090270 H11 H -0.350236020 0.174198550 0.187099700 H12 H -0.228022610 0.253249230 0.460053650 H13 H -0.237201470 0.689034430 0.312291800 H14 H -0.359446330 0.609989630 0.039326680 #END data_TH5_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 20.1547 _cell_length_b 20.1547 _cell_length_c 20.1547 _cell_angle_alpha 115.017 _cell_angle_beta 115.017 _cell_angle_gamma 115.017 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.199277360 0.187973730 0.439647860 C2 C 0.508897550 0.482236240 0.768828400 C3 C 0.169310730 0.026749080 0.338580260 C4 C 0.166770320 -0.045900200 0.333548080 C5 C 0.332789790 0.300875370 0.631924580 C6 C 0.188090020 -0.041169370 0.412146780 C7 C 0.487577620 0.477507840 0.690231710 C8 C 0.211975590 0.036217570 0.495861410 C9 C 0.120586960 0.170932840 0.444361890 C10 C 0.388098080 0.383689600 0.581822860 C11 C 0.238735300 0.196730680 0.585112990 C12 C 0.214317720 0.107613470 0.500221490 C13 C -0.029269210 0.138419020 0.395508440 C14 C 0.192957340 0.102872660 0.421479460 C15 C 0.035631980 0.152445830 0.380836920 C16 C 0.311432030 0.296137220 0.553185300 C17 C 0.430760540 0.393152650 0.739102550 C18 C 0.078298960 0.161923870 0.538122110 C19 C 0.141947140 0.175676110 0.523105380 C20 C -0.007945750 0.143157160 0.474111630 C21 C -0.161421430 0.109852350 0.427425580 C22 C -0.184777960 0.104665770 0.341321780 C23 C 0.668100290 0.664239230 0.827674560 C24 C 0.691459560 0.669415710 0.913774280 C25 C 0.162126690 -0.194278940 0.325205500 C26 C 0.138780260 -0.199455670 0.239108490 N1 N 0.143393900 -0.124173920 0.251733280 N2 N 0.184694810 -0.115008970 0.403990250 N3 N -0.115886740 0.119573320 0.333663600 N4 N -0.074577260 0.128756010 0.485932780 N5 N 0.567637170 0.568019140 0.723435530 N6 N 0.608933270 0.577182190 0.875688880 O1 O -0.258298230 0.088664270 0.284631440 O2 O -0.215494490 0.098152840 0.442455890 O3 O 0.733324850 0.739284420 0.850111050 O4 O 0.776149890 0.748768450 1.007940870 O5 O 0.160741390 -0.255416990 0.323639740 O6 O 0.117955010 -0.264899530 0.165818240 H1 H 0.182701510 0.184298090 0.378533730 H2 H 0.152683010 0.022399900 0.277329580 H3 H 0.228360700 0.039195610 0.556300820 H4 H 0.372406910 0.380863580 0.521610790 H5 H 0.255318710 0.200414720 0.646233340 H6 H 0.018435310 0.148628310 0.319764150 H7 H 0.448074570 0.397650620 0.800577230 H8 H 0.094116920 0.165443740 0.598745660 H9 H 0.553404820 0.565806320 0.667584890 H10 H 0.625494790 0.581794530 0.933351530 H11 H -0.060175690 0.131956770 0.542366910 H12 H -0.132273440 0.115944330 0.276582870 H13 H 0.127840740 -0.128565770 0.194400650 H14 H 0.199920300 -0.112577480 0.460166950 #END data_TH5_01728 loop_ _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 12.5258 _cell_length_b 14.5853 _cell_length_c 17.0995 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.175793260 0.717800080 0.288390930 C2 C 0.096214070 0.494984640 0.442894500 C3 C 0.021025710 0.791782350 0.208809380 C4 C -0.077052370 0.837969220 0.210015810 C5 C 0.102897790 0.655182830 0.409830740 C6 C -0.125386400 0.859806430 0.281571230 C7 C 0.144551060 0.473146990 0.371341190 C8 C -0.075694660 0.835477140 0.351994760 C9 C 0.244995950 0.779880140 0.339555450 C10 C 0.172135260 0.542983410 0.318820090 C11 C 0.086340890 0.758213390 0.420820210 C12 C 0.021095980 0.789899010 0.350271350 C13 C 0.398233280 0.870102740 0.375147590 C14 C 0.069518420 0.768023990 0.278586580 C15 C 0.345133500 0.813690530 0.321418020 C16 C 0.151319790 0.633305800 0.338147210 C17 C 0.075410630 0.586682490 0.462005650 C18 C 0.248422630 0.857379800 0.464605870 C19 C 0.196576680 0.801754410 0.411241720 C20 C 0.349903420 0.891935050 0.446705150 C21 C 0.505587300 0.985963560 0.486737300 C22 C 0.558532200 0.962044490 0.408350240 C23 C 0.139945580 0.306996320 0.402081510 C24 C 0.086984560 0.330918240 0.480463370 C25 C -0.278746140 0.932901910 0.214238390 C26 C -0.225802010 0.908973490 0.135852110 N1 N -0.129324630 0.863478570 0.141396200 N2 N -0.222955580 0.905778940 0.280008350 N3 N 0.499246260 0.905990240 0.359781400 N4 N 0.405625520 0.948279720 0.498400480 N5 N 0.163759840 0.381019640 0.354751260 N6 N 0.070133350 0.423322460 0.493362420 O1 O 0.645826440 0.990474000 0.390819380 O2 O 0.548764380 1.034333170 0.534505120 O3 O 0.159164960 0.228856930 0.383538030 O4 O 0.062068670 0.272708450 0.527217680 O5 O -0.363187510 0.972598390 0.217678600 O6 O -0.266138960 0.928725980 0.073985680 H1 H 0.213377740 0.700818090 0.232752380 H2 H 0.057768590 0.775202530 0.153102070 H3 H -0.113786530 0.852701980 0.407069920 H4 H 0.209519190 0.525340360 0.263581210 H5 H 0.048756870 0.775188270 0.476460490 H6 H 0.383251820 0.797205150 0.266188120 H7 H 0.037965700 0.602849330 0.517550280 H8 H 0.211716100 0.874694380 0.520163340 H9 H 0.198625670 0.364190340 0.303300750 H10 H 0.035179870 0.438033080 0.545251600 H11 H 0.371738850 0.964647240 0.550308560 H12 H 0.535166140 0.890816560 0.308345240 H13 H -0.095400320 0.848160350 0.089268770 H14 H -0.258833280 0.922009370 0.331225220 #END data_TH5_01729 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.3645 _cell_length_b 13.6208 _cell_length_c 33.7689 _cell_angle_alpha 90.0 _cell_angle_beta 71.3759 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.203536040 0.601979160 0.363925760 C2 C 0.156766060 0.409282170 0.470392230 C3 C 0.105092710 0.636634960 0.332089040 C4 C 0.038327110 0.673334390 0.338099180 C5 C 0.151227140 0.565360570 0.438282250 C6 C -0.000598570 0.711706720 0.377041860 C7 C 0.195693480 0.370910350 0.431450380 C8 C 0.027199760 0.713416940 0.410015380 C9 C 0.238687490 0.689281410 0.377294440 C10 C 0.212401530 0.430385160 0.395749350 C11 C 0.131495850 0.672994450 0.435997940 C12 C 0.093134550 0.677042300 0.403814380 C13 C 0.326936640 0.810620050 0.371933890 C14 C 0.132131110 0.638602430 0.364801060 C15 C 0.301902140 0.730249050 0.355162900 C16 C 0.190223500 0.526918940 0.399269770 C17 C 0.134505480 0.507171150 0.473675790 C18 C 0.224015520 0.807027170 0.433090050 C19 C 0.199692890 0.727721330 0.416308280 C20 C 0.288013860 0.848988450 0.410877670 C21 C 0.377152240 0.975862590 0.407172610 C22 C 0.419791630 0.933829390 0.364512040 C23 C 0.203238000 0.208237250 0.462727870 C24 C 0.160588470 0.250269990 0.505387120 C25 C -0.099119550 0.749276280 0.351344270 C26 C -0.056479980 0.707233590 0.308685020 N1 N 0.008622660 0.673083950 0.306183480 N2 N -0.066782390 0.747414800 0.381620780 N3 N 0.390311320 0.854659970 0.350927150 N4 N 0.314913090 0.928982850 0.426367930 N5 N 0.216746980 0.273149490 0.429638510 N6 N 0.141344700 0.347483080 0.505074640 O1 O 0.475128940 0.967950820 0.344445140 O2 O 0.396960490 1.045012730 0.422643060 O3 O 0.223359580 0.124318050 0.458640810 O4 O 0.145170260 0.201366350 0.536839730 O5 O -0.156803000 0.781521120 0.357739870 O6 O -0.078641550 0.704441840 0.279540860 H1 H 0.233804460 0.572140300 0.333645570 H2 H 0.134794560 0.607093320 0.301819860 H3 H -0.003365430 0.743279200 0.440038160 H4 H 0.242559080 0.399961110 0.365751810 H5 H 0.101228150 0.702826580 0.466279620 H6 H 0.332439120 0.701106080 0.324991270 H7 H 0.104399270 0.536157350 0.503969690 H8 H 0.194291780 0.837285860 0.463212320 H9 H 0.244897010 0.244408600 0.401730180 H10 H 0.113268280 0.374160290 0.533408260 H11 H 0.287389340 0.957497220 0.454453870 H12 H 0.419006290 0.827752100 0.322770210 H13 H 0.036106430 0.645590360 0.277886420 H14 H -0.095515020 0.775351670 0.409565480 #END data_TH5_01730 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 20.9885 _cell_length_b 20.9885 _cell_length_c 20.9885 _cell_angle_alpha 116.5982 _cell_angle_beta 116.5982 _cell_angle_gamma 116.5982 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.289040850 0.905755000 0.921302860 C2 C 0.234497260 1.082906620 1.021789990 C3 C 0.239158470 0.772120060 0.927181540 C4 C 0.151818520 0.671743700 0.883972500 C5 C 0.161220890 0.907201840 0.881170600 C6 C 0.032170880 0.600676550 0.798146440 C7 C 0.354144520 1.153975000 1.107614360 C8 C -0.000260850 0.629913610 0.755442680 C9 C 0.227307390 0.848035800 0.802912970 C10 C 0.377139170 1.100983310 1.079708750 C11 C 0.067607390 0.774231170 0.762463930 C12 C 0.086510960 0.729139860 0.798573860 C13 C 0.208506110 0.800922020 0.662829250 C14 C 0.206374280 0.800333980 0.884553200 C15 C 0.277816300 0.860214260 0.776382230 C16 C 0.281084050 0.978397780 0.967151010 C17 C 0.137714300 0.958769760 0.907965460 C18 C 0.038403370 0.718017950 0.604646290 C19 C 0.107444670 0.776843530 0.716932780 C20 C 0.088861870 0.729861910 0.577006140 C21 C 0.063877850 0.677961560 0.428591240 C22 C 0.194944510 0.755808430 0.522608460 C23 C 0.435279200 1.338421120 1.256569600 C24 C 0.304207410 1.260565070 1.162555290 C25 C -0.029654380 0.464824380 0.793558840 C26 C 0.101417560 0.542681690 0.887585330 N1 N 0.180047640 0.639340480 0.923940650 N2 N -0.051725480 0.501674740 0.757685750 N3 N 0.255011120 0.810164070 0.631463680 N4 N 0.023243690 0.672513710 0.465213220 N5 N 0.447615890 1.277075240 1.219684230 N6 N 0.215844550 1.139409000 1.053427310 O1 O 0.241583780 0.768209570 0.502180900 O2 O 0.001317560 0.625490660 0.329829730 O3 O 0.521023640 1.445615720 1.355540740 O4 O 0.280750780 1.302891940 1.183205800 O5 O -0.107416900 0.377717360 0.754213350 O6 O 0.132859110 0.520447970 0.926586230 H1 H 0.382076570 0.961017470 0.988039950 H2 H 0.331526770 0.826539620 0.993614700 H3 H -0.093131010 0.574309400 0.689003830 H4 H 0.470096400 1.156806610 1.146795600 H5 H -0.025424970 0.718976750 0.695732780 H6 H 0.370348120 0.915006080 0.842174270 H7 H 0.045431470 0.904565510 0.842173370 H8 H -0.054299880 0.662794580 0.537566100 H9 H 0.534502200 1.329559650 1.282588980 H10 H 0.129926240 1.089248220 0.992380960 H11 H -0.063281470 0.620882010 0.402306980 H12 H 0.341289480 0.861174600 0.692515000 H13 H 0.266092520 0.689819340 0.985928830 H14 H -0.138486970 0.449504650 0.695708040 #END data_TH5_01731 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.4597 _cell_length_b 16.1583 _cell_length_c 15.3371 _cell_angle_alpha 120.3685 _cell_angle_beta 113.495 _cell_angle_gamma 76.0284 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.361030980 0.657480770 0.367083620 C2 C 0.677721730 0.915409330 0.542797010 C3 C 0.067435950 0.637631890 0.194299130 C4 C 0.001471390 0.631463530 0.092006790 C5 C 0.597202950 0.757883880 0.395466370 C6 C 0.133988590 0.637201220 0.051464280 C7 C 0.545211470 0.909671180 0.583342010 C8 C 0.332607210 0.649116220 0.113172860 C9 C 0.523676640 0.578217240 0.358873130 C10 C 0.438219290 0.827367890 0.529364380 C11 C 0.606284080 0.668100670 0.292052200 C12 C 0.396467020 0.655141940 0.214052460 C13 C 0.705585230 0.438664850 0.374231300 C14 C 0.263710890 0.649391920 0.254667360 C15 C 0.547590790 0.506162530 0.386758500 C16 C 0.464449520 0.752136060 0.436083040 C17 C 0.703387840 0.838849810 0.448231570 C18 C 0.812774440 0.517648740 0.305643420 C19 C 0.656438470 0.583966930 0.318261050 C20 C 0.838110470 0.444405820 0.333696120 C21 C 1.031804170 0.300822630 0.347617820 C22 C 0.886632410 0.294535730 0.392026000 C23 C 0.622039410 1.071768880 0.737118880 C24 C 0.767188020 1.078058630 0.692697550 C25 C -0.130130650 0.619018660 -0.118087210 C26 C -0.275300620 0.612740970 -0.073670820 N1 N -0.194760870 0.619616850 0.027864370 N2 N 0.061941130 0.630733190 -0.050671720 N3 N 0.736429060 0.364624040 0.401095650 N4 N 0.993154620 0.375747540 0.322576700 N5 N 0.524349100 0.987523960 0.677647010 N6 N 0.781051680 0.998636170 0.599111290 O1 O 0.903534590 0.232517410 0.417076140 O2 O 1.169629330 0.244032240 0.335653360 O3 O 0.595928660 1.136189070 0.818327580 O4 O 0.861986470 1.147723470 0.736890100 O5 O -0.181336720 0.614040230 -0.205788640 O6 O -0.447456640 0.602542250 -0.124362870 H1 H 0.257992500 0.653020790 0.398611080 H2 H -0.036352810 0.633104660 0.224933410 H3 H 0.433979890 0.653477140 0.081040210 H4 H 0.336007900 0.823653080 0.561427430 H5 H 0.709327280 0.672567370 0.260531780 H6 H 0.445838520 0.501075930 0.418208110 H7 H 0.806344060 0.844016090 0.417526640 H8 H 0.916201990 0.521451490 0.274337120 H9 H 0.429198750 0.984420740 0.707903250 H10 H 0.877270660 1.003822580 0.570804160 H11 H 1.090055380 0.378965280 0.293401990 H12 H 0.641941340 0.359557710 0.430477100 H13 H -0.292199640 0.615369330 0.056069940 H14 H 0.155893670 0.634761000 -0.081026350 #END data_TH5_01732 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.5071 _cell_length_b 15.861 _cell_length_c 32.2104 _cell_angle_alpha 90.0 _cell_angle_beta 158.0563 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.994555400 0.447640900 0.650158920 C2 C 0.718412680 0.610746660 0.432262780 C3 C 1.323894930 0.344883480 0.775818070 C4 C 1.547172150 0.334968900 0.859553680 C5 C 1.009716510 0.571731970 0.611956560 C6 C 1.677292850 0.405942950 0.906497200 C7 C 0.588287720 0.539775190 0.385318010 C8 C 1.584269950 0.486905380 0.869751890 C9 C 1.036592020 0.507649840 0.705287480 C10 C 0.669983340 0.484544590 0.452406840 C11 C 1.235369520 0.578994320 0.737036700 C12 C 1.363764090 0.496120370 0.787067650 C13 C 1.014124440 0.558774420 0.765446820 C14 C 1.233410020 0.425018080 0.740040870 C15 C 0.960389920 0.497503280 0.711639620 C16 C 0.879359440 0.500631030 0.564927700 C17 C 0.930372550 0.626566130 0.546346950 C18 C 1.220742090 0.639528910 0.805564380 C19 C 1.166940820 0.578754090 0.752312570 C20 C 1.144230620 0.629751300 0.812383610 C21 C 1.127184100 0.685765450 0.876601630 C22 C 0.984651250 0.608014810 0.825180880 C23 C 0.281901260 0.576679540 0.197890710 C24 C 0.424459940 0.654422920 0.249319240 C25 C 2.006775410 0.316442470 1.031861870 C26 C 1.864225740 0.238692840 0.980430650 N1 N 1.646547880 0.255640440 0.898629990 N2 N 1.898608650 0.393126270 0.989564900 N3 N 0.941613430 0.551621710 0.774189210 N4 N 1.193641340 0.689116270 0.865109060 N5 N 0.378440860 0.526500070 0.271470580 N6 N 0.630499980 0.663985230 0.362406840 O1 O 0.915667380 0.597360220 0.829349350 O2 O 1.176979990 0.739877700 0.923626060 O3 O 0.098556950 0.560937270 0.099999330 O4 O 0.359899410 0.703445000 0.194277220 O5 O 2.199615790 0.310474730 1.104104010 O6 O 1.938293670 0.167948550 1.009815510 H1 H 0.893371860 0.392454680 0.613654340 H2 H 1.224614230 0.289527460 0.740031240 H3 H 1.686440520 0.541431460 0.906640030 H4 H 0.567914080 0.429783100 0.415239240 H5 H 1.336539190 0.634182660 0.773533100 H6 H 0.859569300 0.442794400 0.675582090 H7 H 1.029757000 0.681688320 0.581858620 H8 H 1.321351680 0.694708520 0.842173800 H9 H 0.282541230 0.475509650 0.236380500 H10 H 0.722546430 0.715493190 0.395120310 H11 H 1.287455350 0.740707570 0.899407020 H12 H 0.847494860 0.500708490 0.740685660 H13 H 1.554649420 0.203790000 0.865510660 H14 H 1.994651040 0.443780670 1.024254270 #END data_TH5_01733 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 12.0851 _cell_length_b 34.0232 _cell_length_c 32.4569 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.651540980 0.622245290 0.758780580 C2 C 0.536479280 0.730882400 0.811604820 C3 C 0.834040080 0.592629310 0.787922250 C4 C 0.891222090 0.577886000 0.822151770 C5 C 0.562119100 0.660783640 0.812964640 C6 C 0.839051630 0.576137130 0.860683430 C7 C 0.588645560 0.732631450 0.773072870 C8 C 0.729646110 0.589130850 0.865026080 C9 C 0.547725280 0.596579360 0.758561660 C10 C 0.627712210 0.698161750 0.754454550 C11 C 0.554987600 0.619009150 0.830091710 C12 C 0.673818250 0.603641080 0.831082850 C13 C 0.408140880 0.554006720 0.730279840 C14 C 0.726082290 0.605392360 0.792481370 C15 C 0.504614670 0.576347460 0.725272880 C16 C 0.614382100 0.662535880 0.774363500 C17 C 0.523320470 0.694661690 0.831560100 C18 C 0.400212320 0.572851050 0.802374100 C19 C 0.495457570 0.594828360 0.797162560 C20 C 0.355965630 0.552259870 0.768810450 C21 C 0.209652820 0.508292170 0.741463120 C22 C 0.266806380 0.510206900 0.699254120 C23 C 0.564635870 0.804969040 0.769863600 C24 C 0.507498070 0.803053470 0.812076160 C25 C 1.006843910 0.547713370 0.893072930 C26 C 1.063997490 0.549632140 0.850863630 N1 N 1.000126050 0.564647240 0.819249710 N2 N 0.899066110 0.561260030 0.893890930 N3 N 0.361248720 0.533060160 0.697748160 N4 N 0.260175160 0.529677540 0.772387450 N5 N 0.599956500 0.769289840 0.754340860 N6 N 0.498894840 0.765901300 0.828980610 O1 O 0.231223370 0.492884990 0.669619760 O2 O 0.126466340 0.489369580 0.746995150 O3 O 0.577483030 0.835600960 0.751711330 O4 O 0.472754460 0.832089920 0.829094660 O5 O 1.053357890 0.535222360 0.923273190 O6 O 1.158132070 0.538743470 0.845898620 H1 H 0.692105520 0.623605990 0.728819170 H2 H 0.875184650 0.593855330 0.758230830 H3 H 0.690022570 0.587651050 0.894990370 H4 H 0.667979880 0.699838850 0.724621010 H5 H 0.514421150 0.617651540 0.860052910 H6 H 0.544361690 0.577503730 0.695315570 H7 H 0.482814950 0.693630590 0.861381250 H8 H 0.359179740 0.571303380 0.832070570 H9 H 0.637453190 0.771016480 0.726505910 H10 H 0.461057000 0.765101800 0.856797770 H11 H 0.221575560 0.528132300 0.800024490 H12 H 0.397996770 0.534041870 0.669735480 H13 H 1.038900510 0.565733410 0.791622610 H14 H 0.862489740 0.559815900 0.921912800 #END data_TH5_01734 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 16.9356 _cell_length_b 14.3258 _cell_length_c 10.9568 _cell_angle_alpha 124.6417 _cell_angle_beta 54.4155 _cell_angle_gamma 123.2959 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.708262320 0.178569100 0.908117470 C2 C 0.981563520 0.111893680 0.489654510 C3 C 0.656070670 0.132880970 1.148724300 C4 C 0.682599340 0.156491470 1.265498270 C5 C 0.894642850 0.229448920 0.761302860 C6 C 0.777569620 0.240390470 1.274037180 C7 C 0.886594630 0.027997080 0.481112120 C8 C 0.846111640 0.300763750 1.165808180 C9 C 0.722040880 0.304277850 0.940106850 C10 C 0.795186870 0.045238290 0.613808210 C11 C 0.884026210 0.333841810 0.923918310 C12 C 0.819317590 0.276916390 1.050927980 C13 C 0.676809050 0.458264740 0.988535640 C14 C 0.724174740 0.192867520 1.042375770 C15 C 0.652125300 0.338664430 0.959849360 C16 C 0.799502190 0.145399320 0.752746840 C17 C 0.985228460 0.213124360 0.630900680 C18 C 0.842166950 0.506546580 0.976918550 C19 C 0.817184440 0.388328280 0.948655410 C20 C 0.771781580 0.542162250 0.997063490 C21 C 0.729598340 0.704815610 1.047399940 C22 C 0.625561520 0.612908510 1.038052250 C23 C 0.971746170 -0.097090030 0.200688320 C24 C 1.075782510 -0.005189050 0.210051370 C25 C 0.739172050 0.206794530 1.504395360 C26 C 0.635139120 0.114879320 1.495032770 N1 N 0.616804070 0.098532760 1.375556710 N2 N 0.800774870 0.261054620 1.392096650 N3 N 0.609138060 0.497641660 1.009295920 N4 N 0.793115940 0.660162650 1.025809410 N5 N 0.886579640 -0.071378430 0.338227310 N6 N 1.070546800 0.091145650 0.354769750 O1 O 0.562936480 0.640133220 1.054768490 O2 O 0.753639620 0.808612820 1.071932180 O3 O 0.965440190 -0.185361360 0.081158940 O4 O 1.156151950 -0.016902490 0.098330310 O5 O 0.764794570 0.229532850 1.603215750 O6 O 0.574092300 0.061030570 1.586042150 H1 H 0.634417250 0.113330970 0.901473480 H2 H 0.582360540 0.067769370 1.143144560 H3 H 0.919437570 0.365540640 1.173444140 H4 H 0.722071100 -0.020250580 0.605945850 H5 H 0.957875170 0.399075170 0.930549710 H6 H 0.578397450 0.274427030 0.953470720 H7 H 1.059146170 0.277531210 0.636258870 H8 H 0.915478280 0.572200440 0.983740410 H9 H 0.818574770 -0.132737730 0.330258610 H10 H 1.139702530 0.150951840 0.359144530 H11 H 0.861396360 0.721769570 1.032296530 H12 H 0.540258030 0.438074490 1.003446420 H13 H 0.547953520 0.037691650 1.370853550 H14 H 0.869080890 0.321395620 1.399739740 #END data_TH5_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 32.1693 _cell_length_b 32.1693 _cell_length_c 12.4974 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.183403490 0.375471660 0.542943110 C2 C -0.295946690 0.440515950 0.460988260 C3 C -0.166501070 0.366390630 0.745266590 C4 C -0.178774420 0.350566870 0.844837540 C5 C -0.258823170 0.380006350 0.521442940 C6 C -0.216403780 0.328918220 0.854554990 C7 C -0.258317800 0.462164260 0.451266910 C8 C -0.241799650 0.323071830 0.764712590 C9 C -0.185246500 0.336672190 0.472488810 C10 C -0.220746880 0.442499500 0.476882750 C11 C -0.253045080 0.335406510 0.560926530 C12 C -0.229450890 0.338793730 0.666742810 C13 C -0.161146550 0.286072740 0.345072460 C14 C -0.191753100 0.360480790 0.657007400 C15 C -0.154481550 0.322412160 0.404463500 C16 C -0.221126290 0.401694020 0.511706600 C17 C -0.296045740 0.399179030 0.496333720 C18 C -0.229780210 0.279094800 0.423898150 C19 C -0.222944470 0.314985020 0.482220380 C20 C -0.198776740 0.264425550 0.354783580 C21 C -0.175694700 0.211253800 0.223911660 C22 C -0.134473030 0.234968200 0.213270660 C23 C -0.294822270 0.525546980 0.388473260 C24 C -0.336044180 0.501833010 0.399132170 C25 C -0.204792650 0.317696930 1.048627690 C26 C -0.163572700 0.341415110 1.037984120 N1 N -0.154491770 0.355656080 0.936313310 N2 N -0.227385180 0.313720350 0.955138360 N3 N -0.131175180 0.270356390 0.275374440 N4 N -0.204071230 0.228423430 0.294183420 N5 N -0.259683890 0.503234910 0.415808200 N6 N -0.332575710 0.461298190 0.434630610 O1 O -0.107030060 0.223318240 0.154603170 O2 O -0.182590880 0.179843330 0.174123930 O3 O -0.293465060 0.561168500 0.358283760 O4 O -0.369030420 0.517699280 0.377835700 O5 O -0.216433250 0.303620150 1.133011360 O6 O -0.140873470 0.347102540 1.113502470 H1 H -0.154144420 0.392305640 0.535384840 H2 H -0.137311470 0.383102270 0.738608050 H3 H -0.270869180 0.306268630 0.773100830 H4 H -0.191789180 0.459536890 0.469082370 H5 H -0.282305800 0.318575130 0.568481290 H6 H -0.125240520 0.338936630 0.396359380 H7 H -0.325345890 0.382698980 0.503575900 H8 H -0.258799320 0.262105050 0.430827940 H9 H -0.232756390 0.519267590 0.408383460 H10 H -0.359994670 0.446065480 0.441254410 H11 H -0.231084480 0.212454790 0.300355310 H12 H -0.103842450 0.285655070 0.267511120 H13 H -0.127235250 0.371229150 0.930544340 H14 H -0.254472850 0.298022810 0.963402800 #END data_TH5_01736 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 25.8462 _cell_length_b 19.7519 _cell_length_c 10.7571 _cell_angle_alpha 90.0 _cell_angle_beta 147.9672 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.149211390 0.429454160 0.325007410 C2 C 0.243050020 0.607822180 0.712633170 C3 C 0.166550900 0.429497350 0.119382850 C4 C 0.228463380 0.434461190 0.142246390 C5 C 0.274311020 0.503605250 0.667696230 C6 C 0.328968050 0.443670670 0.364010320 C7 C 0.142545990 0.598612160 0.490875250 C8 C 0.367664780 0.447928020 0.563141030 C9 C 0.196637300 0.371954190 0.495044150 C10 C 0.107956400 0.541449270 0.357112770 C11 C 0.335216940 0.446498980 0.735430610 C12 C 0.306037590 0.442981340 0.538995620 C13 C 0.204865430 0.267061960 0.624935610 C14 C 0.205351500 0.433753840 0.316831340 C15 C 0.150458730 0.315346970 0.448542710 C16 C 0.173625490 0.494379260 0.445534950 C17 C 0.309074050 0.559878750 0.800873080 C18 C 0.351568720 0.333778030 0.892305960 C19 C 0.297323240 0.381181210 0.717212560 C20 C 0.305368400 0.276273230 0.846704080 C21 C 0.318555420 0.168581540 0.990961950 C22 C 0.208458060 0.158492220 0.748026600 C23 C 0.105617660 0.705598820 0.526838790 C24 C 0.215717850 0.715691410 0.769760260 C25 C 0.357490940 0.444851290 0.194421810 C26 C 0.247390780 0.434768080 -0.048514290 N1 N 0.193138590 0.430510810 -0.051029910 N2 N 0.387829430 0.448352010 0.378555370 N3 N 0.161932660 0.209113940 0.587326750 N4 N 0.356621510 0.226959010 1.016928550 N5 N 0.079516930 0.647584490 0.410044080 N6 N 0.274205900 0.665422570 0.839627030 O1 O 0.166060590 0.109641010 0.702031460 O2 O 0.367883690 0.128130130 1.147344350 O3 O 0.046486070 0.745747970 0.444879420 O4 O 0.248314410 0.764252930 0.890173020 O5 O 0.413148350 0.449376930 0.221217720 O6 O 0.211318300 0.430899970 -0.224120400 H1 H 0.071061330 0.422294010 0.152572090 H2 H 0.088856070 0.422369280 -0.053089380 H3 H 0.445571800 0.455061750 0.734003720 H4 H 0.030011470 0.534801050 0.185651610 H5 H 0.413365560 0.453663530 0.907868710 H6 H 0.072695760 0.307733510 0.277466460 H7 H 0.386731700 0.567487180 0.972751460 H8 H 0.429406330 0.340426330 1.064577250 H9 H 0.006732850 0.641621650 0.250207770 H10 H 0.346577610 0.672763580 1.000061760 H11 H 0.429252960 0.232913680 1.177931460 H12 H 0.089408690 0.201769500 0.428045200 H13 H 0.120711730 0.423875360 -0.212335170 H14 H 0.460559250 0.455009530 0.537537050 #END data_TH5_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 28.5579 _cell_length_b 11.9843 _cell_length_c 24.185 _cell_angle_alpha 90.0 _cell_angle_beta 119.7319 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.405537330 1.268270570 0.201959520 C2 C 0.276728480 1.128709630 0.223797920 C3 C 0.451760280 1.138643120 0.156852620 C4 C 0.446251640 1.071823700 0.106418780 C5 C 0.312499780 1.206061720 0.160617130 C6 C 0.395716750 1.059973360 0.051523240 C7 C 0.327262160 1.140563110 0.278693590 C8 C 0.350637510 1.114927130 0.047004980 C9 C 0.382078620 1.379208010 0.168364700 C10 C 0.370617050 1.185502220 0.274338240 C11 C 0.312011180 1.246338730 0.100363860 C12 C 0.356432530 1.180708890 0.097004570 C13 C 0.378596040 1.577313440 0.150737630 C14 C 0.407058980 1.192582430 0.151998810 C15 C 0.405622970 1.483346030 0.187076090 C16 C 0.363125190 1.217934230 0.215611720 C17 C 0.269494140 1.161784500 0.164487230 C18 C 0.304498920 1.459636750 0.077232740 C19 C 0.331451350 1.367337460 0.113371040 C20 C 0.328059680 1.565465130 0.095844740 C21 C 0.322107650 1.769108380 0.075102250 C22 C 0.377467180 1.782088170 0.135236330 C23 C 0.292751630 1.061407490 0.346390760 C24 C 0.237394440 1.048412690 0.286253060 C25 C 0.433747580 0.934916200 0.001979160 C26 C 0.489105770 0.947890780 0.062117310 N1 N 0.489990730 1.015632170 0.108865810 N2 N 0.392097840 0.992674440 0.002526100 N3 N 0.400518960 1.684154720 0.167472250 N4 N 0.302621420 1.661203020 0.061137780 N5 N 0.332628320 1.106562950 0.336692980 N6 N 0.234736680 1.083610300 0.230353730 O1 O 0.399064460 1.871818070 0.152803580 O2 O 0.297588950 1.848021690 0.042565270 O3 O 0.300563880 1.033915600 0.398314070 O4 O 0.199088910 1.010081890 0.288072730 O5 O 0.427383470 0.878081760 -0.042440630 O6 O 0.528861570 0.901856760 0.067803590 H1 H 0.444831150 1.277485520 0.244645680 H2 H 0.491060540 1.147263630 0.199137140 H3 H 0.311698760 1.105195490 0.004300780 H4 H 0.409571310 1.194318120 0.317124260 H5 H 0.272715660 1.237121140 0.057680590 H6 H 0.444727870 1.493429990 0.229488350 H7 H 0.230209610 1.152256680 0.122283110 H8 H 0.265361990 1.451376830 0.034659230 H9 H 0.368882910 1.114615630 0.376753290 H10 H 0.198008140 1.074535740 0.191128630 H11 H 0.266105800 1.653959710 0.021379500 H12 H 0.436988330 1.694024830 0.206998420 H13 H 0.526742000 1.023375630 0.148209760 H14 H 0.355865060 0.983312470 -0.037416860 #END data_TH5_01738 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 23.036 _cell_length_b 13.3721 _cell_length_c 17.4209 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.482142000 0.074940900 0.297286790 C2 C 0.399349490 -0.197329570 0.370836820 C3 C 0.595035560 0.081008310 0.301128920 C4 C 0.647686470 0.040465400 0.275555030 C5 C 0.451576230 -0.098457920 0.278445350 C6 C 0.647682320 -0.040498400 0.224439880 C7 C 0.399351520 -0.116365990 0.421950910 C8 C 0.595027420 -0.081005780 0.198847120 C9 C 0.451575850 0.098504180 0.221533520 C10 C 0.425688500 -0.025949720 0.400973110 C11 C 0.482133740 -0.074900900 0.202687650 C12 C 0.543261290 -0.040539050 0.224377550 C13 C 0.399349710 0.197387240 0.129146010 C14 C 0.543265480 0.040572410 0.275583890 C15 C 0.425687470 0.188013560 0.201291490 C16 C 0.451579590 -0.017348620 0.329652430 C17 C 0.425683210 -0.187964720 0.298688560 C18 C 0.425673020 0.026000760 0.099011450 C19 C 0.451569600 0.017393020 0.170326630 C20 C 0.399341740 0.116422080 0.078032750 C21 C 0.345514630 0.214561380 -0.019592410 C22 C 0.345521550 0.303254070 0.036401080 C23 C 0.345505700 -0.214485040 0.519572350 C24 C 0.345508120 -0.303181750 0.463580900 C25 C 0.755317100 -0.044417130 0.222036100 C26 C 0.755321530 0.044270540 0.278035640 N1 N 0.701075320 0.078378040 0.299521430 N2 N 0.701067640 -0.078460820 0.200505610 N3 N 0.372652230 0.285918160 0.105885600 N4 N 0.372634890 0.129074990 0.006872720 N5 N 0.372650730 -0.129017370 0.493115050 N6 N 0.372642230 -0.285851680 0.394097800 O1 O 0.323295900 0.382317400 0.020422190 O2 O 0.323292410 0.219739800 -0.082224800 O3 O 0.323264730 -0.219643520 0.582194250 O4 O 0.323275590 -0.382239580 0.479558250 O5 O 0.799759180 -0.081402370 0.198740300 O6 O 0.799767320 0.081167760 0.301401310 H1 H 0.482143830 0.137895210 0.337033250 H2 H 0.595519410 0.143684720 0.340695580 H3 H 0.595505360 -0.143681760 0.159279910 H4 H 0.425451210 0.036268260 0.440967700 H5 H 0.482129200 -0.137859370 0.162945060 H6 H 0.425453180 0.251145100 0.240433690 H7 H 0.425438610 -0.251094340 0.259544700 H8 H 0.425425690 -0.036220300 0.059019630 H9 H 0.372304320 -0.071203830 0.530636060 H10 H 0.372297100 -0.344973560 0.357797880 H11 H 0.372285390 0.071264880 -0.030651560 H12 H 0.372308030 0.345039210 0.142186470 H13 H 0.701770470 0.136834440 0.336442510 H14 H 0.701757590 -0.136929790 0.163596050 #END data_TH5_01739 loop_ _symmetry_equiv_pos_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 14.8439 _cell_length_b 9.8977 _cell_length_c 18.7908 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.684751060 0.830910120 0.813732940 C2 C 0.870624740 0.818158980 0.637983370 C3 C 0.553227240 0.657006920 0.813735340 C4 C 0.526841540 0.521078820 0.813724810 C5 C 0.812113110 0.734071130 0.748837310 C6 C 0.592111020 0.418720510 0.813725520 C7 C 0.805358280 0.920519670 0.637983320 C8 C 0.683834110 0.452183190 0.813734540 C9 C 0.746739080 0.836636390 0.878623000 C10 C 0.743154570 0.929400180 0.693878510 C11 C 0.805547110 0.641474670 0.813733540 C12 C 0.709286400 0.586595620 0.813741840 C13 C 0.805379380 0.920567690 0.989469330 C14 C 0.643898920 0.689138920 0.813742590 C15 C 0.743170790 0.929429330 0.933576440 C16 C 0.746727190 0.836614730 0.748836560 C17 C 0.873760100 0.724568920 0.693879270 C18 C 0.873783210 0.724618150 0.933574950 C19 C 0.812129010 0.734096160 0.878622780 C20 C 0.870652820 0.818216020 0.989468070 C21 C 0.934145190 0.899929340 1.103728320 C22 C 0.862642980 1.012054150 1.103728390 C23 C 0.862629310 1.012005240 0.523724640 C24 C 0.934121930 0.899864030 0.523721300 C25 C 0.474505260 0.240697440 0.813685500 C26 C 0.403005130 0.352827320 0.813678960 N1 N 0.436380770 0.483164540 0.813707450 N2 N 0.562816050 0.284882190 0.813707530 N3 N 0.804744310 1.011485150 1.046141630 N4 N 0.931190970 0.813217470 1.046137650 N5 N 0.804721880 1.011426250 0.581306390 N6 N 0.931156660 0.813147510 0.581309570 O1 O 0.857792190 1.094521950 1.150907590 O2 O 0.988852940 0.888970650 1.150913550 O3 O 0.857789480 1.094487380 0.476551710 O4 O 0.988837340 0.888907960 0.476541450 O5 O 0.454442670 0.122496770 0.813651240 O6 O 0.323373070 0.328046280 0.813631880 H1 H 0.634000970 0.910503310 0.813731460 H2 H 0.502162750 0.735469940 0.813737030 H3 H 0.733819900 0.372173090 0.813733540 H4 H 0.692898850 1.009023090 0.693366490 H5 H 0.856300260 0.561885870 0.813730360 H6 H 0.692911650 1.009047680 0.934087710 H7 H 0.924556300 0.645720950 0.693370000 H8 H 0.924582540 0.645774620 0.934083550 H9 H 0.757980740 1.085904130 0.580574520 H10 H 0.978673310 0.739781800 0.580575620 H11 H 0.978712740 0.739858880 1.046873370 H12 H 0.758000720 1.085959770 1.046874440 H13 H 0.388471370 0.555967240 0.813695840 H14 H 0.609171940 0.209851470 0.813705350 #END data_TH5_01740 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 10.7481 _cell_length_b 7.2934 _cell_length_c 41.4528 _cell_angle_alpha 90.0 _cell_angle_beta 126.1642 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.806637650 0.968863850 0.391467970 C2 C 0.756767640 0.536204460 0.453712780 C3 C 1.042300330 0.952917200 0.388783960 C4 C 1.121666240 0.854989490 0.377057630 C5 C 0.736891770 0.657072430 0.396841300 C6 C 1.064605710 0.686056780 0.357488930 C7 C 0.813822520 0.705136810 0.473281030 C8 C 0.928122600 0.614872750 0.349627210 C9 C 0.645513800 0.983512280 0.352131020 C10 C 0.832389180 0.850716090 0.454408720 C11 C 0.701034340 0.656216330 0.355252200 C12 C 0.850522240 0.712419480 0.361304910 C13 C 0.411568310 1.130875220 0.299106300 C14 C 0.907684290 0.881659320 0.380908260 C15 C 0.558068210 1.141045460 0.335628600 C16 C 0.794053270 0.826308970 0.416445230 C17 C 0.718213930 0.512667960 0.415250540 C18 C 0.443879700 0.803005750 0.296472900 C19 C 0.588346810 0.814273250 0.332527440 C20 C 0.354502500 0.961941940 0.279538810 C21 C 0.110697150 1.105935190 0.223964890 C22 C 0.173208080 1.290993260 0.245400950 C23 C 0.836948210 0.588466860 0.532815650 C24 C 0.774459370 0.403400170 0.511380590 C25 C 1.282528330 0.650633890 0.352614770 C26 C 1.345042350 0.835686400 0.374054400 N1 N 1.257840100 0.920578980 0.384271180 N2 N 1.147308470 0.593332080 0.346364610 N3 N 0.318726650 1.285452360 0.281174540 N4 N 0.208179380 0.958201550 0.243270170 N5 N 0.850693110 0.722417540 0.511517970 N6 N 0.740157500 0.395178330 0.473610320 O1 O 0.099696100 1.430865640 0.231768900 O2 O -0.014881120 1.091639820 0.192470990 O3 O 0.871385020 0.614061900 0.565939610 O4 O 0.756852960 0.274804480 0.526648250 O5 O 1.347618050 0.562224740 0.342066860 O6 O 1.462223320 0.901442540 0.381372330 H1 H 0.851004470 1.100220340 0.406684550 H2 H 1.087453670 1.083569660 0.403913400 H3 H 0.884939680 0.483977060 0.334462050 H4 H 0.876652470 0.980929290 0.469819270 H5 H 0.656667260 0.524854880 0.340038030 H6 H 0.601166680 1.272497620 0.350531990 H7 H 0.674131770 0.381339860 0.400363820 H8 H 0.398627040 0.672911120 0.281081870 H9 H 0.892019050 0.843611580 0.526024370 H10 H 0.699091790 0.272384270 0.459855740 H11 H 0.165422650 0.837188510 0.228787430 H12 H 0.358380920 1.408420070 0.294955060 H13 H 1.300476540 1.042381380 0.398382380 H14 H 1.107526590 0.471161500 0.332209290 #END data_TH5_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 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 22.99 _cell_length_b 21.5313 _cell_length_c 8.0782 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.912333790 0.853811590 0.403374010 C2 C 1.026226940 0.697565480 0.328984490 C3 C 0.959973550 0.959637680 0.479967330 C4 C 0.998491640 1.007207540 0.435297510 C5 C 0.981768760 0.793131630 0.240804230 C6 C 1.028910950 1.003880320 0.285167500 C7 C 0.995806600 0.700890970 0.479111080 C8 C 1.020845350 0.952979000 0.179553100 C9 C 0.872167730 0.851169050 0.252742250 C10 C 0.958149970 0.750745610 0.509863120 C11 C 0.968631530 0.847653000 0.125526110 C12 C 0.982748010 0.906232190 0.224602650 C13 C 0.781519540 0.849050220 0.104140370 C14 C 0.952272830 0.909566060 0.375002500 C15 C 0.812016720 0.851783770 0.254145030 C16 C 0.951294440 0.796464060 0.391203700 C17 C 1.019022960 0.744090180 0.209444610 C18 C 0.872885440 0.845118980 -0.046268580 C19 C 0.902641750 0.847833480 0.102340330 C20 C 0.811938220 0.845718610 -0.045988990 C21 C 0.719925270 0.843386010 -0.206189420 C22 C 0.686602910 0.847033380 -0.041728780 C23 C 1.040199820 0.602531130 0.577017280 C24 C 1.073528720 0.598891080 0.412563470 C25 C 1.077989170 1.104362230 0.340315630 C26 C 1.044669410 1.108004540 0.504783500 N1 N 1.007859010 1.058685510 0.536548240 N2 N 1.066786240 1.052240050 0.245727930 N3 N 0.720907000 0.849529680 0.098581800 N4 N 0.779832690 0.843073440 -0.192241060 N5 N 1.004297340 0.653587470 0.594470430 N6 N 1.063221650 0.647142610 0.303649660 O1 O 0.634128630 0.847652440 -0.036413780 O2 O 0.695212370 0.840977580 -0.337888590 O3 O 1.045240750 0.563363910 0.682982030 O4 O 1.106342230 0.556695470 0.381525440 O5 O 1.111547160 1.144392250 0.297555400 O6 O 1.050471950 1.151065990 0.599055540 H1 H 0.888680540 0.856397020 0.520111010 H2 H 0.936636990 0.962663700 0.596459430 H3 H 1.044606850 0.950852700 0.063616680 H4 H 0.934807680 0.752880710 0.626486080 H5 H 0.992286420 0.845063050 0.008792510 H6 H 0.788051860 0.854353040 0.369678280 H7 H 1.042774790 0.741073910 0.093632300 H8 H 0.896015550 0.842529240 -0.163168440 H9 H 0.982622030 0.655355100 0.703461770 H10 H 1.085484790 0.644110390 0.195822000 H11 H 0.801197940 0.840656630 -0.301639320 H12 H 0.698339670 0.851916780 0.206011980 H13 H 0.986205170 1.061730800 0.645374000 H14 H 1.089061060 1.050484260 0.137718210 #END data_TH5_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 38.042 _cell_length_b 14.185 _cell_length_c 12.1017 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.621558820 0.164198100 0.992102380 C2 C 0.606982110 -0.090538000 0.804205910 C3 C 0.567569880 0.275282570 1.014440050 C4 C 0.533044330 0.286848960 1.052439170 C5 C 0.600472110 0.002531680 0.969095510 C6 C 0.515599020 0.211717760 1.103968150 C7 C 0.624428400 -0.015409260 0.752677890 C8 C 0.532660570 0.124941060 1.117548740 C9 C 0.640299790 0.129728980 1.096275320 C10 C 0.629885550 0.069160080 0.810004050 C11 C 0.589272620 0.025150630 1.087466860 C12 C 0.566736390 0.114131880 1.079797090 C13 C 0.684954460 0.125241560 1.236906780 C14 C 0.584213500 0.189399470 1.028176990 C15 C 0.671160990 0.165075560 1.140228460 C16 C 0.617949170 0.077797170 0.917473670 C17 C 0.594974590 -0.081180290 0.913117020 C18 C 0.636255050 0.014729630 1.243333520 C19 C 0.622823760 0.054459500 1.147895780 C20 C 0.667510760 0.050106400 1.288431880 C21 C 0.712720470 0.041971730 1.435808000 C22 C 0.731829970 0.124276870 1.379362200 C23 C 0.631962280 -0.107835350 0.580308740 C24 C 0.612847420 -0.190134100 0.636752900 C25 C 0.462034770 0.308641890 1.131358630 C26 C 0.481144520 0.390942880 1.074902620 N1 N 0.515064310 0.371907140 1.040664030 N2 N 0.481269980 0.226367820 1.140480840 N3 N 0.715966440 0.158188550 1.284639420 N4 N 0.682176000 0.012637920 1.384448840 N5 N 0.635923220 -0.027825090 0.644253560 N6 N 0.602130220 -0.173362300 0.744073300 O1 O 0.758802810 0.156680290 1.415686530 O2 O 0.723769640 0.005817330 1.519168070 O3 O 0.642695690 -0.113201420 0.486643150 O4 O 0.607651850 -0.264061160 0.590108240 O5 O 0.432297130 0.315851630 1.165142670 O6 O 0.467326680 0.466717740 1.061640830 H1 H 0.635124340 0.222616280 0.952033300 H2 H 0.580839350 0.333891810 0.974665850 H3 H 0.518920100 0.067230350 1.157547140 H4 H 0.643419800 0.126890240 0.769354720 H5 H 0.575707640 -0.033271960 1.127528870 H6 H 0.684870000 0.223218130 1.100989500 H7 H 0.581500530 -0.139769260 0.952247510 H8 H 0.622957570 -0.043454590 1.283865690 H9 H 0.648566220 0.025810340 0.605954310 H10 H 0.589573570 -0.228230160 0.780192610 H11 H 0.669874540 -0.041646030 1.422591920 H12 H 0.728860580 0.212412200 1.248358480 H13 H 0.527321140 0.426803680 1.003598760 H14 H 0.468332280 0.172759370 1.177848630 #END data_TH5_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 10.8802 _cell_length_b 21.873 _cell_length_c 24.9542 _cell_angle_alpha 90.0 _cell_angle_beta 115.8506 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.350468750 0.372197380 0.219696250 C2 C 0.703147950 0.388859530 0.388731090 C3 C 0.273559130 0.469008800 0.152471100 C4 C 0.306700880 0.514167530 0.121126440 C5 C 0.596639800 0.378358450 0.282108620 C6 C 0.435542340 0.514167980 0.121127730 C7 C 0.574308590 0.388856930 0.388730610 C8 C 0.531377930 0.469010950 0.152475100 C9 C 0.379147660 0.313622890 0.193688000 C10 C 0.456054830 0.383562420 0.334967590 C11 C 0.588918790 0.372198070 0.219699470 C12 C 0.497827860 0.424612590 0.183295130 C13 C 0.334843480 0.213551060 0.149268190 C14 C 0.368752500 0.424611430 0.183292830 C15 C 0.292754160 0.264011740 0.171664670 C16 C 0.467567230 0.378357330 0.282107830 C17 C 0.713874550 0.383566260 0.334968810 C18 C 0.550574160 0.264008840 0.171672880 C19 C 0.508224190 0.313622020 0.193691150 C20 C 0.463687910 0.213549210 0.149273090 C21 C 0.424044590 0.110401950 0.103480680 C22 C 0.282902990 0.110403060 0.103477290 C23 C 0.678066970 0.399667470 0.498636850 C24 C 0.819206990 0.399675990 0.498636900 C25 C 0.377625280 0.606491380 0.057062790 C26 C 0.236488270 0.606493660 0.057065370 N1 N 0.214550920 0.559958260 0.089347700 N2 N 0.464134730 0.559960100 0.089350840 N3 N 0.251759560 0.162388910 0.126555580 N4 N 0.501352990 0.162384490 0.126567250 N5 N 0.568453250 0.394225080 0.443243560 N6 N 0.818032590 0.394224660 0.443245100 O1 O 0.205203710 0.067810540 0.084569420 O2 O 0.463921450 0.067813360 0.084566030 O3 O 0.664656380 0.404120090 0.544019160 O4 O 0.923382970 0.404143300 0.544018270 O5 O 0.409978560 0.644622190 0.030622340 O6 O 0.151260020 0.644630060 0.030632100 H1 H 0.250286780 0.372196280 0.219696730 H2 H 0.173534550 0.469419490 0.152182410 H3 H 0.630829330 0.469424710 0.152190650 H4 H 0.356809650 0.383610930 0.335458270 H5 H 0.689105580 0.372199150 0.219703800 H6 H 0.192809830 0.263552450 0.171456390 H7 H 0.814102580 0.383613880 0.335460880 H8 H 0.650110430 0.263546470 0.171473100 H9 H 0.476119410 0.394289880 0.443948960 H10 H 0.911776890 0.394297930 0.443950130 H11 H 0.594098790 0.161720980 0.126273620 H12 H 0.158426420 0.161725080 0.126261790 H13 H 0.121105960 0.560557020 0.088942180 H14 H 0.556764300 0.560556000 0.088940990 #END data_TH5_01744 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 12.6224 _cell_length_b 21.5216 _cell_length_c 19.7688 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.116130580 0.473502750 0.241468690 C2 C -0.049838570 0.426840110 0.058118720 C3 C 0.131972490 0.590681130 0.272423960 C4 C 0.079922660 0.646497380 0.287498620 C5 C -0.045028700 0.458235050 0.174857940 C6 C -0.031058230 0.648667410 0.288709160 C7 C 0.061141070 0.424667770 0.056908200 C8 C -0.090105110 0.595024080 0.274844310 C9 C 0.067835620 0.429254990 0.293505180 C10 C 0.119167350 0.439411550 0.115165000 C11 C -0.089263800 0.477518390 0.243708260 C12 C -0.038096760 0.540130110 0.260011080 C13 C 0.065705150 0.352082500 0.381514370 C14 C 0.073084770 0.537955870 0.258799690 C15 C 0.122276330 0.389911900 0.336532170 C16 C 0.066151630 0.456060300 0.173644970 C17 C -0.102913230 0.443757230 0.117587620 C18 C -0.099799100 0.394248390 0.338950130 C19 C -0.043346270 0.431426980 0.294716490 C20 C -0.045275470 0.354248950 0.382722040 C21 C -0.052665090 0.274809260 0.473500550 C22 C 0.068909290 0.272434380 0.472175880 C23 C 0.061376630 0.392191180 -0.063477340 C24 C -0.060198680 0.394576470 -0.062153110 C25 C -0.029203920 0.760655760 0.318327970 C26 C 0.092371400 0.758279650 0.316996530 N1 N 0.135471910 0.700974790 0.301596270 N2 N -0.079512900 0.705179080 0.303940180 N3 N 0.116669860 0.311610990 0.425943870 N4 N -0.098316600 0.315806090 0.428281380 N5 N 0.110631830 0.407599950 -0.003344200 N6 N -0.104350550 0.411802670 -0.000997700 O1 O 0.118686970 0.238597950 0.509082800 O2 O -0.104170940 0.242959640 0.511519190 O3 O 0.109930010 0.377822900 -0.113711370 O4 O -0.112932610 0.382202960 -0.111285950 O5 O -0.076895810 0.807848530 0.331069890 O6 O 0.145968410 0.803494310 0.328622330 H1 H 0.202426050 0.471814130 0.240526140 H2 H 0.217915370 0.589500400 0.271621100 H3 H -0.175984060 0.597204350 0.275912280 H4 H 0.205055620 0.437587370 0.113689420 H5 H -0.175559520 0.479205150 0.244645740 H6 H 0.208178250 0.387879530 0.336002440 H7 H -0.188846860 0.445291440 0.117987500 H8 H -0.185719780 0.395569590 0.340289290 H9 H 0.190741650 0.405820750 -0.004989900 H10 H -0.184525370 0.413165780 -0.000895910 H11 H -0.178472770 0.316861130 0.429739250 H12 H 0.196798940 0.309531630 0.425651470 H13 H 0.215660440 0.700129470 0.300902170 H14 H -0.159609610 0.707466920 0.305002410 #END data_TH5_01745 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 52.6803 _cell_length_b 17.1837 _cell_length_c 12.2272 _cell_angle_alpha 90.0 _cell_angle_beta 16.99 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.229998550 0.648762300 0.360534410 C2 C -0.009847820 0.539890830 1.251907220 C3 C 0.304696490 0.597753050 0.229747440 C4 C 0.342167060 0.534805970 0.130868010 C5 C 0.145884790 0.542766240 0.625911700 C6 C 0.347105470 0.461700250 0.060024250 C7 C -0.014786860 0.612997060 1.322749470 C8 C 0.314576150 0.451464650 0.087997080 C9 C 0.282600850 0.650052770 0.037769720 C10 C 0.061264100 0.651072200 1.042597120 C11 C 0.239136990 0.513464330 0.229426920 C12 C 0.277694820 0.513902020 0.185762300 C13 C 0.368871000 0.705205890 -0.462263590 C14 C 0.272749090 0.587140270 0.256726670 C15 C 0.322902100 0.713952120 -0.174705430 C16 C 0.140936910 0.616003780 0.696884000 C17 C 0.071147500 0.504780690 0.900833420 C18 C 0.332776710 0.567668420 -0.316443010 C19 C 0.287545790 0.576815540 -0.033195000 C20 C 0.373804690 0.632101940 -0.533092350 C21 C 0.462968090 0.685528380 -1.051850800 C22 C 0.457560790 0.765611200 -0.974252010 C23 C -0.175543800 0.613462460 1.971305490 C24 C -0.170133790 0.533373120 1.893711090 C25 C 0.418867450 0.404328200 -0.072913190 C26 C 0.413451250 0.484411320 0.004722850 N1 N 0.375333170 0.542335910 0.099788950 N2 N 0.384898380 0.400719840 -0.037438760 N3 N 0.410663800 0.767692040 -0.684691350 N4 N 0.420218180 0.626079110 -0.821887390 N5 N -0.096720770 0.645747910 1.675966480 N6 N -0.087152860 0.504134680 1.538725640 O1 O 0.492025590 0.822472290 -1.154729060 O2 O 0.501950480 0.675669070 -1.297017670 O3 O -0.244077870 0.645580390 2.270013730 O4 O -0.234160910 0.498762130 2.127786710 O5 O 0.450635530 0.348713770 -0.158645620 O6 O 0.440698820 0.495515230 -0.016290560 H1 H 0.226156630 0.705607680 0.415626940 H2 H 0.301195660 0.654104610 0.283997180 H3 H 0.318717220 0.394631900 0.032584410 H4 H 0.056723020 0.707649920 1.100325120 H5 H 0.242972020 0.456619080 0.174361380 H6 H 0.319480000 0.770796890 -0.122177720 H7 H 0.074253360 0.448176190 0.848872980 H8 H 0.336991800 0.511332250 -0.373569440 H9 H -0.101317580 0.698522700 1.731260260 H10 H -0.084615870 0.451321450 1.491709730 H11 H 0.424356450 0.573653530 -0.876361840 H12 H 0.407667200 0.820850010 -0.636838580 H13 H 0.372215110 0.594778440 0.150169360 H14 H 0.388922380 0.347580440 -0.089418890 #END data_TH5_01746 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.5231 _cell_length_b 17.5292 _cell_length_c 19.405 _cell_angle_alpha 141.5269 _cell_angle_beta 44.7662 _cell_angle_gamma 131.4767 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.621462760 0.946957220 0.713586300 C2 C 0.521787040 0.554339470 0.423795670 C3 C 0.772697540 1.111631090 0.672476700 C4 C 0.777299830 1.164653890 0.641895560 C5 C 0.473859910 0.762060520 0.587441090 C6 C 0.654169200 1.120278870 0.620632560 C7 C 0.644913100 0.598711830 0.445060340 C8 C 0.526310260 1.022832300 0.629924770 C9 C 0.464319610 0.962367860 0.823494160 C10 C 0.682435810 0.725683150 0.538227170 C11 C 0.393582680 0.864829880 0.674233520 C12 C 0.522712860 0.971029990 0.660146610 C13 C 0.285032230 1.020806000 1.026645360 C14 C 0.646064590 1.015487010 0.681450450 C15 C 0.437009330 1.013531630 0.934841720 C16 C 0.597210930 0.806514110 0.608742540 C17 C 0.436047040 0.636889060 0.495676130 C18 C 0.190617730 0.924724050 0.892291530 C19 C 0.340964470 0.917908430 0.802191920 C20 C 0.161899430 0.976423370 1.005380650 C21 C -0.028662700 1.034595540 1.213790560 C22 C 0.106223080 1.083210630 1.237083640 C23 C 0.700055880 0.386666030 0.277389700 C24 C 0.565183510 0.338059760 0.254087390 C25 C 0.783703630 1.271934140 0.578829150 C26 C 0.918594370 1.320538250 0.602112470 N1 N 0.902156010 1.261721500 0.631632320 N2 N 0.663637310 1.175760130 0.590440780 N3 N 0.251123000 1.071500540 1.140483080 N4 N 0.012595250 0.985520110 1.099288300 N5 N 0.727053330 0.513280670 0.371346300 N6 N 0.488533130 0.427322800 0.330160670 O1 O 0.086147920 1.128351610 1.333261050 O2 O -0.161106520 1.039255460 1.290568940 O3 O 0.776568590 0.318479130 0.217454050 O4 O 0.529342740 0.229381840 0.174728640 O5 O 0.783446440 1.315157690 0.552254080 O6 O 1.030727300 1.404246840 0.594923420 H1 H 0.717204810 0.981458840 0.730118780 H2 H 0.868615790 1.146671560 0.688758350 H3 H 0.431600930 0.989167130 0.613280360 H4 H 0.777973100 0.759076150 0.553931630 H5 H 0.297841970 0.830318760 0.657694350 H6 H 0.531502850 1.048157880 0.952238260 H7 H 0.340949290 0.601580880 0.478464060 H8 H 0.094474300 0.890634320 0.876764700 H9 H 0.816278920 0.543947540 0.385622990 H10 H 0.399938640 0.393907360 0.313720190 H11 H -0.077509710 0.953863240 1.085281240 H12 H 0.338851800 1.103929530 1.157182480 H13 H 0.991954290 1.294741890 0.646706740 H14 H 0.575595170 1.144702620 0.574819490 #END data_TH5_01747 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 12.1634 _cell_length_b 26.5616 _cell_length_c 12.1652 _cell_angle_alpha 90.0 _cell_angle_beta 119.999 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.333370680 0.553776850 0.166642130 C2 C 0.053524960 0.628998260 0.225608290 C3 C 0.293168070 0.549811250 -0.064376580 C4 C 0.274394850 0.576227030 -0.172130440 C5 C 0.230030240 0.629047340 0.188396280 C6 C 0.274391650 0.629002950 -0.172130490 C7 C 0.053530060 0.576222860 0.225613080 C8 C 0.293157710 0.655418170 -0.064378420 C9 C 0.458462650 0.576178550 0.269965830 C10 C 0.142530120 0.549807100 0.206848270 C11 C 0.333363720 0.651450200 0.166642780 C12 C 0.311610130 0.629050050 0.041562810 C13 C 0.672155630 0.576226880 0.446497230 C14 C 0.311615890 0.576178730 0.041563740 C15 C 0.564405360 0.549811510 0.357481070 C16 C 0.230033650 0.576176550 0.188397930 C17 C 0.142521480 0.655415540 0.206841550 C18 C 0.564396020 0.655417200 0.357491700 C19 C 0.458458550 0.629049990 0.269969460 C20 C 0.672150320 0.629002540 0.446503770 C21 C 0.892421820 0.631522350 0.628456280 C22 C 0.892425970 0.573708860 0.628452030 C23 C -0.128390750 0.573702240 0.263999180 C24 C -0.128403960 0.631516450 0.263982270 C25 C 0.235986570 0.631522580 -0.392415620 C26 C 0.235979980 0.573708540 -0.392418960 N1 N 0.255352510 0.551498240 -0.281389950 N2 N 0.255343920 0.653732250 -0.281391620 N3 N 0.781411550 0.551497890 0.536748040 N4 N 0.781399250 0.653732370 0.536763600 N5 N -0.036710550 0.551493460 0.244639910 N6 N -0.036713410 0.653726330 0.244641890 O1 O 0.983381060 0.549626950 0.703586120 O2 O 0.983380880 0.655605140 0.703578930 O3 O -0.203492500 0.549618350 0.279871980 O4 O -0.203526340 0.655599120 0.279825240 O5 O 0.220095430 0.655606410 -0.483385780 O6 O 0.220070340 0.549625300 -0.483396530 H1 H 0.333372020 0.512739790 0.166644470 H2 H 0.293003300 0.508957120 -0.065358660 H3 H 0.292981140 0.696272310 -0.065364070 H4 H 0.141718040 0.508952970 0.207019030 H5 H 0.333355150 0.692487260 0.166643090 H6 H 0.565393220 0.508957320 0.358288720 H7 H 0.141707670 0.696269690 0.207015100 H8 H 0.565374680 0.696271410 0.358310460 H9 H -0.037871010 0.513382410 0.244895380 H10 H -0.037886540 0.691837350 0.244880410 H11 H 0.782814350 0.691843480 0.537934670 H12 H 0.782828180 0.513386820 0.537919430 H13 H 0.255088770 0.513387130 -0.282813280 H14 H 0.255090080 0.691843370 -0.282811360 #END data_TH5_01748 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.5113 _cell_length_b 20.661 _cell_length_c 17.3543 _cell_angle_alpha 90.0 _cell_angle_beta 86.9503 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.824074640 0.232647710 0.794583150 C2 C 0.553856860 0.140350870 0.878809360 C3 C 0.936619630 0.169724460 0.693873520 C4 C 0.946263410 0.140367570 0.621074780 C5 C 0.652317330 0.198561040 0.782267090 C6 C 0.866271510 0.140367090 0.572839710 C7 C 0.633846260 0.140353040 0.927045600 C8 C 0.776551540 0.169721680 0.597353850 C9 C 0.790107440 0.300797980 0.774123180 C10 C 0.723568990 0.169704000 0.902531270 C11 C 0.676031350 0.232646610 0.705314490 C12 C 0.767669020 0.198582870 0.669292730 C13 C 0.789997260 0.417222800 0.774117520 C14 C 0.847806170 0.198584470 0.717614340 C15 C 0.830054740 0.358516830 0.798239320 C16 C 0.732452260 0.198561920 0.830589620 C17 C 0.563502010 0.169700830 0.806006900 C18 C 0.669982280 0.358517010 0.701726930 C19 C 0.709968410 0.300797930 0.725803140 C20 C 0.710001290 0.417222920 0.725887070 C21 C 0.706151280 0.537229120 0.723616630 C22 C 0.793781140 0.537228980 0.776453290 C23 C 0.536091140 0.080363550 1.028824610 C24 C 0.448467550 0.080355910 0.975980100 C25 C 0.964005980 0.080341190 0.471080890 C26 C 1.051631430 0.080337240 0.523923200 N1 N 1.034116290 0.110597220 0.594344550 N2 N 0.879161080 0.110595090 0.500906980 N3 N 0.827462070 0.476746480 0.796736330 N4 N 0.672495250 0.476746540 0.703309060 N5 N 0.620949540 0.110592350 0.998984370 N6 N 0.465996690 0.110593120 0.905547300 O1 O 0.830267500 0.586782290 0.798478200 O2 O 0.669644140 0.586782200 0.701611960 O3 O 0.530647130 0.055603360 1.091916660 O4 O 0.370026150 0.055582500 0.995041850 O5 O 0.969427210 0.055541250 0.408010340 O6 O 1.130053460 0.055528170 0.504880790 H1 H 0.886272310 0.232648130 0.832091080 H2 H 0.998996300 0.169458710 0.730767390 H3 H 0.715082750 0.169451910 0.559570830 H4 H 0.785036950 0.169435510 0.940315090 H5 H 0.613829020 0.232644040 0.667811110 H6 H 0.891980280 0.359052730 0.835575220 H7 H 0.501125520 0.169433440 0.769112750 H8 H 0.608055380 0.359052910 0.664392380 H9 H 0.678059380 0.110211340 1.034457450 H10 H 0.407583070 0.110204920 0.871351080 H11 H 0.614730290 0.477518470 0.668477390 H12 H 0.885224750 0.477517990 0.831570130 H13 H 1.092529100 0.110203010 0.628541720 H14 H 0.822049180 0.110206390 0.465435730 #END data_TH5_01749 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 20.5382 _cell_length_b 25.3354 _cell_length_c 12.0782 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.505843060 0.569819130 0.358363360 C2 C 0.605285640 0.689397080 0.546895620 C3 C 0.380894860 0.580710250 0.330573480 C4 C 0.329707560 0.611569410 0.289428250 C5 C 0.554463660 0.657285760 0.380591150 C6 C 0.342943440 0.659696160 0.236773210 C7 C 0.592052240 0.641270300 0.599549810 C8 C 0.407380140 0.677014780 0.225211470 C9 C 0.548830470 0.563567680 0.255883280 C10 C 0.559794490 0.600967710 0.542074350 C11 C 0.530339550 0.658888360 0.260914890 C12 C 0.457607740 0.646313950 0.266064770 C13 C 0.612694350 0.518034800 0.118959790 C14 C 0.444348000 0.598099700 0.318812980 C15 C 0.573871680 0.516928090 0.214331450 C16 C 0.541204860 0.609072400 0.433341120 C17 C 0.586277080 0.697273440 0.436707900 C18 C 0.600363520 0.613230910 0.108973390 C19 C 0.562092530 0.611781600 0.203134820 C20 C 0.625934260 0.566161510 0.066308800 C21 C 0.692376030 0.521479670 -0.077298210 C22 C 0.677874210 0.468759140 -0.019618990 C23 C 0.643832380 0.672113490 0.773430720 C24 C 0.658323940 0.724837020 0.715752620 C25 C 0.225392650 0.675840360 0.204049590 C26 C 0.210893020 0.623121310 0.261739110 N1 N 0.264887330 0.595885920 0.299112490 N2 N 0.290526530 0.689114380 0.197114320 N3 N 0.639135520 0.472182330 0.073650970 N4 N 0.664785190 0.565411370 -0.028339380 N5 N 0.611841140 0.635159830 0.709224640 N6 N 0.637481150 0.728386040 0.607223650 O1 O 0.699010220 0.427399940 -0.053850900 O2 O 0.725583850 0.524041260 -0.159593850 O3 O 0.659444410 0.663832490 0.868212700 O4 O 0.686001990 0.760483710 0.762485300 O5 O 0.182632390 0.703526330 0.167571590 O6 O 0.156052130 0.606887640 0.273334500 H1 H 0.495552720 0.532397300 0.399308090 H2 H 0.370121330 0.543516060 0.371195810 H3 H 0.417097720 0.714332350 0.184317760 H4 H 0.549782550 0.563860950 0.583601860 H5 H 0.540632630 0.696311500 0.219977320 H6 H 0.563916500 0.479462880 0.254459020 H7 H 0.596758160 0.734676370 0.396712270 H8 H 0.610907360 0.650276660 0.067586760 H9 H 0.602623820 0.600617620 0.748346610 H10 H 0.647371660 0.763353320 0.570300350 H11 H 0.674766860 0.599862870 -0.067271000 H12 H 0.630001780 0.437126820 0.110769690 H13 H 0.254568680 0.561224970 0.336956850 H14 H 0.299323580 0.723958190 0.158899350 #END data_TH5_01750 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 61.1578 _cell_length_b 40.8826 _cell_length_c 13.0269 _cell_angle_alpha 90.0 _cell_angle_beta 167.0501 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.152520790 0.829638740 0.043784370 C2 C 0.044270630 0.924128120 -0.360302730 C3 C 0.197147440 0.821515770 0.055443440 C4 C 0.254345650 0.831316660 0.233460510 C5 C 0.173709990 0.887357170 0.184660580 C6 C 0.322302960 0.856683440 0.555800950 C7 C -0.023686290 0.898761510 -0.682637460 C8 C 0.333130900 0.872276470 0.700450150 C9 C 0.230167450 0.822234270 0.480009390 C10 C 0.007534540 0.867511910 -0.569343170 C11 C 0.278289660 0.876585750 0.640342050 C12 C 0.276380720 0.862450740 0.522989940 C13 C 0.313585970 0.791216700 0.991745280 C14 C 0.208301990 0.837037680 0.200073810 C15 C 0.237541570 0.794171890 0.572522190 C16 C 0.105630130 0.861944840 -0.138259770 C17 C 0.143522700 0.918272700 0.075681050 C18 C 0.373520000 0.844932570 1.217516020 C19 C 0.298245930 0.847647360 0.802928080 C20 C 0.381539360 0.816584170 1.314073490 C21 C 0.470710910 0.785798090 1.856658480 C22 C 0.396268810 0.758009610 1.503554840 C23 C -0.160288450 0.935475440 -1.259429600 C24 C -0.085844440 0.963264740 -0.906334170 C25 C 0.372923250 0.851980130 0.605196830 C26 C 0.298473010 0.824193550 0.252057510 N1 N 0.246004580 0.816496360 0.099304870 N2 N 0.377645870 0.865635580 0.723715320 N3 N 0.324362270 0.763460270 1.102193720 N4 N 0.455996000 0.812601480 1.726584520 N5 N -0.121676070 0.905687390 -1.112149450 N6 N 0.009966340 0.954825150 -0.487731640 O1 O 0.400739160 0.733222650 1.574154400 O2 O 0.537209210 0.784159470 2.221462240 O3 O -0.246362870 0.939558000 -1.638308270 O4 O -0.109898720 0.990500240 -0.991057270 O5 O 0.423479810 0.861119430 0.766249870 O6 O 0.286995150 0.810185040 0.118861700 H1 H 0.099677610 0.809914620 -0.206863260 H2 H 0.144755190 0.801852060 -0.193918630 H3 H 0.385947480 0.891887010 0.950121070 H4 H -0.045668310 0.848045090 -0.821381590 H5 H 0.331127160 0.896311450 0.890966580 H6 H 0.185321860 0.774391780 0.325358960 H7 H 0.195533320 0.938078560 0.322701350 H8 H 0.426506160 0.864427150 1.469384520 H9 H -0.171605730 0.887612310 -1.348515900 H10 H 0.058184810 0.973386810 -0.258567720 H11 H 0.505622890 0.830713730 1.962748620 H12 H 0.275838990 0.744936910 0.872805070 H13 H 0.197224790 0.798143530 -0.133299980 H14 H 0.427022600 0.883916390 0.956694580 #END data_TH5_01751 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.7329 _cell_length_b 10.4134 _cell_length_c 29.3152 _cell_angle_alpha 90.0 _cell_angle_beta 119.4203 _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 0.240030640 0.365461930 0.197606220 C2 C -0.138470570 0.441701820 0.134970570 C3 C 0.308073420 0.270143030 0.134190180 C4 C 0.314336230 0.284708150 0.088067370 C5 C 0.057502040 0.492797950 0.146677760 C6 C 0.266809430 0.394929290 0.057182220 C7 C -0.090944440 0.331483950 0.165856900 C8 C 0.212966960 0.490698390 0.072386710 C9 C 0.299686120 0.489231940 0.226965680 C10 C 0.031681410 0.302027090 0.187232860 C11 C 0.152070510 0.569450060 0.140446590 C12 C 0.207161620 0.475548010 0.117965190 C13 C 0.435999930 0.620851720 0.299493270 C14 C 0.254776550 0.365128810 0.148906710 C15 C 0.391032800 0.499366460 0.278365860 C16 C 0.105113770 0.382379240 0.177618880 C17 C -0.063422470 0.522584670 0.125427430 C18 C 0.295922810 0.719923520 0.216566530 C19 C 0.252070690 0.599653380 0.196025500 C20 C 0.388468220 0.731073620 0.268609750 C21 C 0.526760370 0.871899640 0.341921120 C22 C 0.578826310 0.751156550 0.375753260 C23 C -0.290720380 0.273671610 0.155244490 C24 C -0.342786540 0.394406290 0.121405270 C25 C 0.325945520 0.317173660 -0.006983340 C26 C 0.378000660 0.196425880 0.026848060 N1 N 0.367066670 0.191888240 0.071445330 N2 N 0.274999150 0.405399980 0.011615960 N3 N 0.527986420 0.636445960 0.351059420 N4 N 0.435906880 0.849962750 0.291233880 N5 N -0.168893050 0.253766080 0.174328980 N6 N -0.260955350 0.467278570 0.114501960 O1 O 0.658551680 0.756839370 0.420727400 O2 O 0.563123670 0.978172000 0.358706510 O3 O -0.352455030 0.201687450 0.164355340 O4 O -0.447901500 0.423001110 0.102318400 O5 O 0.329585050 0.333178020 -0.046970370 O6 O 0.424998250 0.111824630 0.015044440 H1 H 0.276983930 0.279757430 0.221622100 H2 H 0.345141990 0.184451560 0.157819510 H3 H 0.176448620 0.575648910 0.048197580 H4 H 0.067568010 0.216468660 0.211086790 H5 H 0.115108660 0.655152820 0.116430530 H6 H 0.428455320 0.414647980 0.302607140 H7 H -0.101115420 0.607673910 0.101465780 H8 H 0.259754250 0.805852890 0.192993430 H9 H -0.135868510 0.173839460 0.196557450 H10 H -0.296572320 0.546531580 0.092118870 H11 H 0.402490650 0.930429230 0.269412060 H12 H 0.563208080 0.557723380 0.373843500 H13 H 0.401765840 0.111751410 0.093341170 H14 H 0.241070230 0.484457590 -0.011091670 #END data_TH5_01752 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.4112 _cell_length_b 18.1956 _cell_length_c 14.8782 _cell_angle_alpha 90.0 _cell_angle_beta 134.7026 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.064722110 0.741569360 0.083386370 C2 C 0.186115120 0.942832670 0.291117710 C3 C 0.170850430 0.619727660 0.212127800 C4 C 0.186666920 0.571752220 0.295127570 C5 C 0.052927300 0.830738930 0.198647110 C6 C 0.123741890 0.588267180 0.337957570 C7 C 0.249036550 0.926319790 0.248284740 C8 C 0.044938470 0.652775780 0.297835800 C9 C -0.094830680 0.748264170 -0.024048840 C10 C 0.213405490 0.861524370 0.180201790 C11 C -0.051733740 0.772134890 0.162652940 C12 C 0.029865140 0.699822600 0.215913450 C13 C -0.321827920 0.747757040 -0.238606470 C14 C 0.092901550 0.683277010 0.173004010 C15 C -0.175900670 0.739752750 -0.151834910 C16 C 0.115964800 0.814195150 0.155739230 C17 C 0.087491800 0.894569110 0.265912200 C18 C -0.301815690 0.772807570 -0.066134340 C19 C -0.157869930 0.764811710 0.018857540 C20 C -0.384752870 0.764277020 -0.195778430 C21 C -0.621679340 0.764518950 -0.414930580 C22 C -0.552747260 0.746424660 -0.461847200 C23 C 0.389246400 1.041099660 0.341573100 C24 C 0.320327140 1.059185870 0.388505730 C25 C 0.217483750 0.474093690 0.465874470 C26 C 0.286425010 0.456005200 0.418963640 N1 N 0.264132570 0.506991410 0.337487620 N2 N 0.142240810 0.538983370 0.420457310 N3 N -0.408369210 0.739749190 -0.368389800 N4 N -0.530263590 0.771753670 -0.285425420 N5 N 0.346586350 0.975900320 0.275513040 N6 N 0.224690220 1.007891240 0.358476520 O1 O -0.620625260 0.738664940 -0.572727900 O2 O -0.746986620 0.771820780 -0.486722490 O3 O 0.474596860 1.081289540 0.361373170 O4 O 0.348271650 1.114439110 0.447419930 O5 O 0.228745570 0.434169920 0.537418900 O6 O 0.355136380 0.401014980 0.451435130 H1 H 0.113651070 0.728729780 0.050082620 H2 H 0.219989100 0.606428780 0.179531570 H3 H -0.003337410 0.665046890 0.331555340 H4 H 0.262730780 0.849256810 0.147474240 H5 H -0.100657570 0.784979750 0.195959970 H6 H -0.128234560 0.726962100 -0.185976490 H7 H 0.039392360 0.907870300 0.299491230 H8 H -0.351570770 0.785594580 -0.033968440 H9 H 0.392900330 0.964719200 0.245188900 H10 H 0.180135800 1.020555770 0.390022820 H11 H -0.577209000 0.783676280 -0.255920030 H12 H -0.364432050 0.727821590 -0.400740310 H13 H 0.310212400 0.494331690 0.307383210 H14 H 0.097427500 0.550170460 0.452199880 #END data_TH5_01753 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 36.0205 _cell_length_b 12.0673 _cell_length_c 16.3159 _cell_angle_alpha 90.0 _cell_angle_beta 102.3416 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.148944610 0.993269590 0.084376870 C2 C 0.207606700 0.696686030 0.037870660 C3 C 0.165160000 1.175712670 0.014459450 C4 C 0.166211010 1.232748430 -0.059817930 C5 C 0.159655250 0.836639000 -0.002818750 C6 C 0.154041330 1.180376870 -0.137620220 C7 C 0.219775650 0.749054070 0.115673550 C8 C 0.140809060 1.070913990 -0.141226340 C9 C 0.107429890 0.956323200 0.068605300 C10 C 0.201694290 0.845861260 0.134134970 C11 C 0.126422240 0.896343290 -0.059612810 C12 C 0.139868580 1.015228250 -0.067612850 C13 C 0.045324290 0.931112290 0.098016380 C14 C 0.152059540 1.067695280 0.010329990 C15 C 0.082725810 0.970015600 0.122090950 C16 C 0.171846720 0.889103440 0.075123930 C17 C 0.177342630 0.741066430 -0.021555040 C18 C 0.058374650 0.865207830 -0.033588740 C19 C 0.095238380 0.903853060 -0.009336340 C20 C 0.033155130 0.878733910 0.020217140 C21 C -0.031431760 0.850307690 0.046887600 C22 C -0.018100550 0.907682390 0.132114630 C23 C 0.269767370 0.607229690 0.161264220 C24 C 0.256438890 0.549867340 0.076030030 C25 C 0.168069640 1.348048010 -0.213567190 C26 C 0.181403900 1.405415940 -0.128337320 N1 N 0.179158050 1.341694210 -0.059190170 N2 N 0.155584460 1.240243400 -0.209903800 N3 N 0.019279730 0.942790400 0.149543770 N4 N -0.004293270 0.841321760 -0.001163830 N5 N 0.249988440 0.702013940 0.172896480 N6 N 0.226413460 0.600564580 0.022184960 O1 O -0.038976540 0.920872020 0.180163770 O2 O -0.063415790 0.815715840 0.023927210 O3 O 0.295718780 0.571523900 0.214065170 O4 O 0.271288940 0.466379420 0.057815970 O5 O 0.168557450 1.394405540 -0.278896460 O6 O 0.193004670 1.499565040 -0.122658020 H1 H 0.158407680 1.033989520 0.144874710 H2 H 0.174644630 1.217014890 0.074363950 H3 H 0.131454440 1.031132880 -0.201776330 H4 H 0.211336160 0.885757170 0.194549230 H5 H 0.116961130 0.855616640 -0.120108590 H6 H 0.091860220 1.010446380 0.182451900 H7 H 0.168142330 0.699879530 -0.081594640 H8 H 0.048668780 0.824543820 -0.093677720 H9 H 0.259092150 0.738901680 0.229351020 H10 H 0.217943540 0.561824140 -0.033731840 H11 H -0.013493230 0.803335560 -0.057151620 H12 H 0.027656790 0.980440320 0.205923320 H13 H 0.188045480 1.380602000 -0.003470710 H14 H 0.146891620 1.203518560 -0.266552120 #END data_TH5_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 43.6639 _cell_length_b 7.4331 _cell_length_c 19.8497 _cell_angle_alpha 90.0 _cell_angle_beta 74.2125 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.400728510 0.754626810 0.332398140 C2 C 0.394876260 0.783887150 0.119642140 C3 C 0.452020390 0.879235720 0.358515620 C4 C 0.472077360 1.026923880 0.357564060 C5 C 0.392071950 0.915962840 0.231790520 C6 C 0.464854750 1.194181270 0.333063710 C7 C 0.402097680 0.616629260 0.144142360 C8 C 0.437568250 1.213923900 0.309487380 C9 C 0.368542230 0.828557810 0.374513900 C10 C 0.404302510 0.599431070 0.212965350 C11 C 0.387361420 1.064171930 0.287054160 C12 C 0.417903280 1.067459910 0.310604120 C13 C 0.318784320 0.833707010 0.464196260 C14 C 0.425138590 0.899901100 0.335150080 C15 C 0.347486330 0.747474070 0.431227220 C16 C 0.399307180 0.748403770 0.256334690 C17 C 0.389851080 0.934128450 0.163938440 C18 C 0.333031700 1.082150210 0.382197580 C19 C 0.361305830 0.996114790 0.349967930 C20 C 0.311560500 1.000957700 0.439693430 C21 C 0.259935580 1.014102760 0.530992880 C22 C 0.267848460 0.830883730 0.557833100 C23 C 0.405319330 0.472650550 0.029692920 C24 C 0.397411320 0.655881140 0.002851410 C25 C 0.512905390 1.332927680 0.355001180 C26 C 0.520818800 1.149699780 0.381835110 N1 N 0.499465050 1.013412650 0.380507710 N2 N 0.485474380 1.337412250 0.333046170 N3 N 0.296733200 0.757893100 0.521540350 N4 N 0.282739090 1.081879890 0.474072840 N5 N 0.406912050 0.470808930 0.098272390 N6 N 0.392920430 0.794805730 0.050814040 O1 O 0.249969190 0.756691630 0.607194100 O2 O 0.235466750 1.092566220 0.558000670 O3 O 0.409797520 0.340164440 -0.006863620 O4 O 0.395305020 0.676054700 -0.056069930 O5 O 0.529596870 1.463236070 0.353345510 O6 O 0.544104970 1.127349520 0.402529090 H1 H 0.406344190 0.624569920 0.351447740 H2 H 0.457826980 0.750346280 0.377586830 H3 H 0.432193870 1.343982430 0.290623570 H4 H 0.409906680 0.469348110 0.231413740 H5 H 0.381745620 1.194222600 0.267999700 H6 H 0.352849330 0.618026500 0.450608080 H7 H 0.384272350 1.062995230 0.144456450 H8 H 0.327210480 1.211642440 0.363641840 H9 H 0.412143980 0.349151220 0.115223710 H10 H 0.387725070 0.914717840 0.032379270 H11 H 0.277193370 1.202694570 0.456975340 H12 H 0.301618960 0.637142540 0.539825860 H13 H 0.504994490 0.893465150 0.398338870 H14 H 0.480570850 1.459034260 0.315500280 #END data_TH5_01755 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.3432 _cell_length_b 18.0188 _cell_length_c 22.427 _cell_angle_alpha 90.0 _cell_angle_beta 90.1827 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.425007680 1.150089530 0.335137690 C2 C 0.355967640 1.015087470 0.485158920 C3 C 0.321684290 1.159915020 0.246938130 C4 C 0.243327510 1.180440290 0.227487810 C5 C 0.348822840 1.127048610 0.426961800 C6 C 0.187009250 1.210229430 0.267974560 C7 C 0.412287600 0.985299040 0.444674060 C8 C 0.208987980 1.219522270 0.327954140 C9 C 0.455196440 1.221723960 0.364350280 C10 C 0.436899490 1.026828730 0.395045250 C11 C 0.320778740 1.205220070 0.410067810 C12 C 0.286449690 1.199115330 0.346774170 C13 C 0.547564260 1.322517630 0.384944150 C14 C 0.342870290 1.169273750 0.306213970 C15 C 0.529150210 1.256797890 0.354313210 C16 C 0.405243070 1.097205810 0.386402880 C17 C 0.324199440 1.086438620 0.476059990 C18 C 0.416460970 1.316403090 0.435333130 C19 C 0.398777880 1.251565900 0.404912040 C20 C 0.491249180 1.352304320 0.425433920 C21 C 0.583818660 1.457597290 0.448551060 C22 C 0.645510670 1.424965790 0.404197850 C23 C 0.422302180 0.868503350 0.502775230 C24 C 0.360599260 0.901133120 0.547122500 C25 C 0.081758640 1.223112910 0.188723730 C26 C 0.143451070 1.190474490 0.144373080 N1 N 0.218846570 1.172169750 0.168249670 N2 N 0.109749710 1.229874090 0.246677860 N3 N 0.621202310 1.360078770 0.376481790 N4 N 0.512112610 1.417778430 0.454918300 N5 N 0.442303620 0.914112060 0.455477380 N6 N 0.333210000 0.971818600 0.533904770 O1 O 0.710544040 1.454262240 0.394472020 O2 O 0.597449700 1.514086000 0.475768150 O3 O 0.451038230 0.807275360 0.509094400 O4 O 0.337921200 0.867086570 0.590384450 O5 O 0.013702150 1.241422110 0.173680660 O6 O 0.126790030 1.181584330 0.092381050 H1 H 0.468800130 1.126925300 0.303657570 H2 H 0.364823520 1.136908600 0.215234200 H3 H 0.164932700 1.242632100 0.358932460 H4 H 0.480528040 1.003252380 0.363972570 H5 H 0.276987080 1.228379540 0.441550770 H6 H 0.573169800 1.234203580 0.323064300 H7 H 0.280636910 1.108983650 0.507669750 H8 H 0.373292720 1.339924400 0.466771990 H9 H 0.483024100 0.891861450 0.426628560 H10 H 0.292584220 0.992589010 0.563524320 H11 H 0.472056560 1.439958420 0.484291450 H12 H 0.662484430 1.339233610 0.347382370 H13 H 0.258852000 1.150721400 0.138492740 H14 H 0.068419350 1.251457190 0.275392360 #END data_TH5_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 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 20.9346 _cell_length_b 12.7675 _cell_length_c 11.1039 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.931193980 0.372601780 0.297621130 C2 C 0.864595100 0.065537040 0.397134520 C3 C 1.010229850 0.385591750 0.117299110 C4 C 1.021660930 0.367081080 -0.005204490 C5 C 0.863869850 0.217960730 0.269816140 C6 C 0.974170010 0.321236550 -0.076915780 C7 C 0.912083910 0.111381810 0.468848320 C8 C 0.915199290 0.293851890 -0.026197740 C9 C 0.869768020 0.437223010 0.293262330 C10 C 0.935511470 0.211205950 0.440576770 C11 C 0.843301530 0.287755470 0.164904980 C12 C 0.904317830 0.312391590 0.094786840 C13 C 0.799220040 0.580808650 0.337772910 C14 C 0.951894130 0.358320940 0.166627170 C15 C 0.858541920 0.531332870 0.351186510 C16 C 0.911445610 0.263887550 0.341657680 C17 C 0.840480970 0.119467080 0.297072570 C18 C 0.763508480 0.439592630 0.207701970 C19 C 0.822190080 0.391294090 0.221425030 C20 C 0.751727440 0.534961390 0.266069010 C21 C 0.676789200 0.680824310 0.308581560 C22 C 0.728814520 0.731046110 0.387133620 C23 C 0.915043950 -0.043578990 0.603458390 C24 C 0.863025280 -0.093804990 0.524891220 C25 C 1.043868630 0.328091810 -0.257384140 C26 C 1.095894920 0.378305090 -0.178824790 N1 N 1.079607520 0.393051690 -0.059418460 N2 N 0.987611930 0.304243010 -0.198332940 N3 N 0.785427250 0.675722830 0.394161080 N4 N 0.693426090 0.586907500 0.255263410 N5 N 0.934684700 0.054911430 0.567511700 N6 N 0.842688610 -0.033892180 0.428599030 O1 O 0.720476990 0.813097560 0.438826380 O2 O 0.625113340 0.721044610 0.294814850 O3 O 0.936993610 -0.087539990 0.690364010 O4 O 0.841642410 -0.179615650 0.546331390 O5 O 1.051918100 0.310881350 -0.363206430 O6 O 1.147291820 0.402919350 -0.219193560 H1 H 0.968120920 0.408247800 0.353384450 H2 H 1.047313380 0.421123840 0.172019750 H3 H 0.878758460 0.258401960 -0.082500760 H4 H 0.972277890 0.245991000 0.496675230 H5 H 0.806374280 0.252102970 0.109147880 H6 H 0.894981850 0.567484910 0.406898500 H7 H 0.803720300 0.083277260 0.242147650 H8 H 0.726419140 0.404761960 0.152401870 H9 H 0.968980530 0.087010800 0.620144030 H10 H 0.808401170 -0.068007690 0.377650890 H11 H 0.658663740 0.554754390 0.203774330 H12 H 0.819254270 0.709778580 0.446243640 H13 H 1.114368410 0.426201100 -0.008768000 H14 H 0.953781370 0.271192230 -0.251256740 #END data_TH5_01757 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 23.8114 _cell_length_b 23.8114 _cell_length_c 24.4176 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.201395190 0.385304870 -0.023973340 C2 C 0.213681420 0.305212830 0.133645510 C3 C 0.197453220 0.494522340 -0.025914830 C4 C 0.223746990 0.545458520 -0.012935860 C5 C 0.253210280 0.355735570 0.057544490 C6 C 0.276282540 0.545453960 0.012973250 C7 C 0.161146630 0.305215350 0.107736200 C8 C 0.302578340 0.494513390 0.025931960 C9 C 0.246802450 0.355731850 -0.057540350 C10 C 0.154758060 0.330693290 0.056383650 C11 C 0.298623420 0.385295880 0.023977610 C12 C 0.276330890 0.444433170 0.012978680 C13 C 0.286323520 0.305202990 -0.133643000 C14 C 0.223700920 0.444437760 -0.012978270 C15 C 0.240124850 0.330685070 -0.108225480 C16 C 0.200580280 0.355739370 0.031588820 C17 C 0.259885240 0.330687100 0.108230120 C18 C 0.345248490 0.330670010 -0.056378830 C19 C 0.299432740 0.355725260 -0.031583710 C20 C 0.338858100 0.305194730 -0.107732660 C21 C 0.382055090 0.253116920 -0.184966580 C22 C 0.324505240 0.253124190 -0.213349350 C23 C 0.117944900 0.253126360 0.184961950 C24 C 0.175494320 0.253128100 0.213347300 C25 C 0.278780900 0.649583840 0.014244410 C26 C 0.221228120 0.649588720 -0.014134100 N1 N 0.199126990 0.597109120 -0.025060880 N2 N 0.300894890 0.597100660 0.025129430 N3 N 0.281888590 0.279373390 -0.184704420 N4 N 0.383655500 0.279355580 -0.134511110 N5 N 0.116344820 0.279385960 0.134516570 N6 N 0.218112660 0.279376690 0.184704180 O1 O 0.317333900 0.231621110 -0.257573470 O2 O 0.422830980 0.231616640 -0.205549060 O3 O 0.077170440 0.231611270 0.205532670 O4 O 0.182664340 0.231620700 0.257569500 O5 O 0.302744550 0.692578520 0.026094310 O6 O 0.197239760 0.692587470 -0.025922330 H1 H 0.160544720 0.385307050 -0.044118890 H2 H 0.156785990 0.494990840 -0.045972720 H3 H 0.343245850 0.494975340 0.045989450 H4 H 0.113907850 0.330464160 0.036678510 H5 H 0.339472240 0.385291060 0.044126370 H6 H 0.199638980 0.330458820 -0.128633390 H7 H 0.300371760 0.330450060 0.128636620 H8 H 0.386097530 0.330430310 -0.036671310 H9 H 0.078146880 0.279051230 0.116309070 H10 H 0.255788530 0.279042430 0.203918270 H11 H 0.421854840 0.279017050 -0.116306260 H12 H 0.244212240 0.279040770 -0.203917790 H13 H 0.161185540 0.597782030 -0.043762970 H14 H 0.338831500 0.597767750 0.043841090 #END data_TH5_01758 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 10.7794 _cell_length_b 7.5934 _cell_length_c 42.436 _cell_angle_alpha 90.0 _cell_angle_beta 75.9564 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.610814930 0.151620680 0.167334310 C2 C 0.852253880 0.108657070 0.070638060 C3 C 0.367521090 0.201589730 0.172979590 C4 C 0.253373190 0.139351100 0.166784330 C5 C 0.698802670 -0.008006020 0.116803070 C6 C 0.252101700 -0.020400530 0.150309590 C7 C 0.853529670 0.268405590 0.087112810 C8 C 0.364977210 -0.118077480 0.140012050 C9 C 0.652255400 -0.004953300 0.184987330 C10 C 0.776790820 0.289616030 0.118644250 C11 C 0.608463260 -0.144033850 0.136843920 C12 C 0.477217640 -0.055681680 0.146225690 C13 C 0.723998770 -0.156734460 0.227072580 C14 C 0.478490850 0.104356970 0.162730780 C15 C 0.688455970 -0.000315700 0.214090120 C16 C 0.700078180 0.152032560 0.133307370 C17 C 0.774240180 -0.030056650 0.085676970 C18 C 0.685925990 -0.319980440 0.181122450 C19 C 0.650986440 -0.164993610 0.168482320 C20 C 0.722736250 -0.316484180 0.210597000 C21 C 0.796613050 -0.480413980 0.253207680 C22 C 0.798000510 -0.305414000 0.271255390 C23 C 1.011786240 0.396123440 0.040300380 C24 C 1.010379830 0.221128390 0.022251510 C25 C 0.020003660 0.008220820 0.153708250 C26 C 0.021398910 0.183229660 0.171753400 N1 N 0.138877520 0.232180310 0.176580730 N2 N 0.136414130 -0.077278250 0.144666480 N3 N 0.761270470 -0.159406210 0.256316910 N4 N 0.758829390 -0.468864480 0.224400510 N5 N 0.932581660 0.402831450 0.071221660 N6 N 0.930118960 0.093372400 0.039308970 O1 O 0.829114150 -0.297058420 0.296692110 O2 O 0.826548740 -0.617856000 0.263611560 O3 O 1.077705000 0.518600110 0.028166280 O4 O 1.075114580 0.197819130 -0.004921000 O5 O -0.076381360 -0.049691180 0.147911090 O6 O -0.073820980 0.271133050 0.180987410 H1 H 0.611807000 0.275839650 0.180144160 H2 H 0.367468360 0.325413230 0.185752410 H3 H 0.362956180 -0.241578360 0.127277030 H4 H 0.778482100 0.413818390 0.131184370 H5 H 0.607478800 -0.268248090 0.124032100 H6 H 0.689763640 0.122650180 0.227037860 H7 H 0.773964200 -0.153185870 0.072711350 H8 H 0.685280740 -0.444341840 0.168562030 H9 H 0.934522680 0.518959870 0.082813690 H10 H 0.930209020 -0.021215590 0.027106270 H11 H 0.758387310 -0.585231820 0.212782830 H12 H 0.762666950 -0.045048530 0.268492260 H13 H 0.138307590 0.347788040 0.188500250 H14 H 0.134003020 -0.192403500 0.132795550 #END data_TH5_01759 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 12.3204 _cell_length_b 9.2489 _cell_length_c 15.2566 _cell_angle_alpha 90.0 _cell_angle_beta 62.244 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.582888200 0.423710150 0.412469270 C2 C 0.281278840 0.723593750 0.514865010 C3 C 0.582406370 0.210380520 0.301392840 C4 C 0.582525300 0.166269150 0.213482840 C5 C 0.472129900 0.627489960 0.389589860 C6 C 0.583205660 0.269681250 0.146055700 C7 C 0.280599630 0.620186530 0.582293230 C8 C 0.583763960 0.417312340 0.166469430 C9 C 0.695129230 0.522611540 0.373448840 C10 C 0.376491040 0.519918020 0.552906040 C11 C 0.584146100 0.615097830 0.287681690 C12 C 0.583636660 0.459906110 0.253410380 C13 C 0.886369560 0.616697090 0.355637710 C14 C 0.582957590 0.356307040 0.320958450 C15 C 0.789599390 0.517541270 0.398334630 C16 C 0.471448260 0.523893420 0.457139060 C17 C 0.377851320 0.726847560 0.417976780 C18 C 0.790955800 0.724482140 0.263419760 C19 C 0.695809220 0.626214590 0.305902420 C20 C 0.887046530 0.720115650 0.288216100 C21 C 1.084208580 0.821924650 0.266692780 C22 C 1.083464730 0.708637370 0.340552990 C23 C 0.083855070 0.714429810 0.714587430 C24 C 0.084593270 0.827701520 0.640718810 C25 C 0.582754440 0.078633970 0.032130630 C26 C 0.581999210 -0.034649850 0.105998350 N1 N 0.581971490 0.020605980 0.190164710 N2 N 0.583287200 0.220928360 0.059549760 N3 N 0.983826290 0.616292340 0.378154560 N4 N 0.985135040 0.816633250 0.247551600 N5 N 0.182704220 0.620915950 0.677906160 N6 N 0.184025240 0.821237540 0.547291580 O1 O 1.164551650 0.701452570 0.363764110 O2 O 1.165925630 0.909103260 0.228357240 O3 O 0.002330500 0.708208730 0.798658910 O4 O 0.003676510 0.915838530 0.663244420 O5 O 0.582834080 0.044900640 -0.044339550 O6 O 0.581436930 -0.162764120 0.091074950 H1 H 0.582357550 0.343302430 0.464900740 H2 H 0.581881710 0.129453520 0.353092650 H3 H 0.584286090 0.496488110 0.113779740 H4 H 0.375083790 0.440309170 0.605679010 H5 H 0.584668710 0.695510580 0.235256030 H6 H 0.789955730 0.437916600 0.450444720 H7 H 0.377500260 0.807344080 0.366358120 H8 H 0.792359000 0.804973560 0.211147470 H9 H 0.180953800 0.546882540 0.727428360 H10 H 0.183252050 0.896544670 0.499426060 H11 H 0.986894770 0.891933910 0.198742780 H12 H 0.984600170 0.542240270 0.426730020 H13 H 0.581458380 -0.055331230 0.238150990 H14 H 0.583771190 0.294343720 0.010147410 #END data_TH5_01760 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 22.1211 _cell_length_b 22.1211 _cell_length_c 22.1211 _cell_angle_alpha 112.8181 _cell_angle_beta 112.8181 _cell_angle_gamma 112.8181 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.073586630 0.444957360 0.654140270 C2 C 0.234802800 0.381449530 0.728746600 C3 C -0.001019380 0.401931990 0.503655050 C4 C -0.056748200 0.336703650 0.415859650 C5 C 0.097917690 0.345614800 0.652085360 C6 C -0.095853660 0.252377260 0.382978430 C7 C 0.273908720 0.465775920 0.761630330 C8 C -0.079269210 0.233191400 0.437858160 C9 C 0.018873500 0.414964140 0.678157870 C10 C 0.224478700 0.489953910 0.739448000 C11 C 0.001214500 0.288893340 0.593287220 C12 C -0.024180500 0.297957100 0.524425260 C13 C -0.046259300 0.424802420 0.743017700 C14 C 0.014994310 0.382435740 0.557365820 C15 C 0.006136870 0.462009030 0.726753670 C16 C 0.137094030 0.430093120 0.685026780 C17 C 0.146224370 0.321209480 0.673646210 C18 C -0.072107080 0.293273260 0.660966140 C19 C -0.020300470 0.330486160 0.645220010 C20 C -0.085360140 0.340478350 0.710141910 C21 C -0.154334440 0.346669670 0.775449970 C22 C -0.111498670 0.439044040 0.811466530 C23 C 0.416838720 0.506664600 0.842205660 C24 C 0.373999000 0.414285400 0.806176190 C25 C -0.171614640 0.201293730 0.235579200 C26 C -0.128770740 0.293670850 0.271599800 N1 N -0.075078830 0.352874910 0.358935080 N2 N -0.150830430 0.189523420 0.295239300 N3 N -0.061219700 0.469383360 0.791597930 N4 N -0.136961300 0.306035850 0.727915190 N5 N 0.362199970 0.523570550 0.816217650 N6 N 0.286446990 0.360220920 0.752523560 O1 O -0.121362910 0.481742260 0.854087500 O2 O -0.199897200 0.312405640 0.788052600 O3 O 0.492931230 0.560370040 0.889844970 O4 O 0.414399930 0.391024880 0.823789880 O5 O -0.219955480 0.143383510 0.160360100 O6 O -0.141410000 0.312724340 0.226391230 H1 H 0.103995760 0.510527880 0.679709750 H2 H 0.028920200 0.466999090 0.528457280 H3 H -0.109870040 0.167703690 0.411752800 H4 H 0.255381560 0.555396200 0.765254470 H5 H -0.029188510 0.223324540 0.567721690 H6 H 0.036105600 0.527330820 0.752501920 H7 H 0.116582790 0.256096900 0.648546720 H8 H -0.102674010 0.228043140 0.635816390 H9 H 0.391345360 0.584703120 0.840474290 H10 H 0.259111810 0.299561590 0.729281490 H11 H -0.165632250 0.245207000 0.704601200 H12 H -0.033409980 0.530344300 0.815774050 H13 H -0.047304880 0.413468230 0.381742430 H14 H -0.179543190 0.128326060 0.270556060 #END data_TH5_01761 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 17.1498 _cell_length_b 17.1498 _cell_length_c 17.1498 _cell_angle_alpha 86.4004 _cell_angle_beta 86.4004 _cell_angle_gamma 86.4004 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.229281240 0.975724520 0.523043180 C2 C 0.446222630 0.989398740 0.633486510 C3 C 0.221429350 0.865521310 0.426664120 C4 C 0.226275740 0.785141110 0.415197150 C5 C 0.323662350 0.932064790 0.620085930 C6 C 0.242138250 0.731026460 0.477722790 C7 C 0.430359700 1.043514950 0.570963380 C8 C 0.253173300 0.757235460 0.551779950 C9 C 0.167868730 0.981104040 0.591354110 C10 C 0.360614400 1.041716080 0.532880750 C11 C 0.258639060 0.875574180 0.638760810 C12 C 0.248292540 0.836671330 0.562584010 C13 C 0.051476050 1.029497220 0.662777660 C14 C 0.232399790 0.890883730 0.499945700 C15 C 0.102232980 1.032154680 0.595495850 C16 C 0.307771430 0.986277520 0.557448530 C17 C 0.392356970 0.933425720 0.657996440 C18 C 0.133977670 0.923876500 0.720615150 C19 C 0.183761060 0.926893600 0.653994360 C20 C 0.067340820 0.975386790 0.725305580 C21 C -0.051894640 1.022729950 0.801848890 C22 C -0.069272290 1.082007520 0.733353360 C23 C 0.555942710 1.105157940 0.581861560 C24 C 0.573323560 1.045870310 0.650349510 C25 C 0.236591490 0.619497580 0.393286200 C26 C 0.219220920 0.678778490 0.324790290 N1 N 0.215713300 0.756460240 0.342539630 N2 N 0.246442460 0.651632600 0.463659530 N3 N -0.015472480 1.079618540 0.669965980 N4 N 0.015261770 0.974800370 0.791093190 N5 N 0.485596250 1.098159840 0.548547130 N6 N 0.516321770 0.993334120 0.669667120 O1 O -0.126056930 1.127317490 0.735197040 O2 O -0.094208950 1.018645950 0.860750660 O3 O 0.600865440 1.154247740 0.559070600 O4 O 0.632730830 1.045559660 0.684611400 O5 O 0.241246620 0.549818520 0.385716880 O6 O 0.209411930 0.658488890 0.260152510 H1 H 0.216948100 1.017803990 0.474425930 H2 H 0.209119360 0.906925180 0.377872950 H3 H 0.265425860 0.714858050 0.599790230 H4 H 0.348900690 1.083870360 0.484541030 H5 H 0.270977400 0.833497650 0.687379070 H6 H 0.089416000 1.074265170 0.547420880 H7 H 0.405200020 0.891799900 0.706460780 H8 H 0.145723690 0.882212800 0.769347620 H9 H 0.474950440 1.137620470 0.503488240 H10 H 0.528588450 0.954631940 0.714904700 H11 H 0.025944490 0.936043950 0.836718320 H12 H -0.027697270 1.119018540 0.625287850 H13 H 0.204229660 0.794837940 0.296822950 H14 H 0.257859310 0.611853460 0.508247770 #END data_TH5_01762 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.1466 _cell_length_b 19.1317 _cell_length_c 14.2633 _cell_angle_alpha 90.0 _cell_angle_beta 111.174 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.489326970 0.464347150 0.867877530 C2 C 0.548170820 0.595725880 0.643211190 C3 C 0.265506570 0.469639880 0.886212450 C4 C 0.132151350 0.460545340 0.840930620 C5 C 0.462367490 0.493411060 0.694471210 C6 C 0.078070780 0.438934190 0.740424850 C7 C 0.602255250 0.617336140 0.743716040 C8 C 0.157288230 0.426397100 0.685095080 C9 C 0.539582950 0.393306290 0.849437660 C10 C 0.586083510 0.576573360 0.819915770 C11 C 0.389240110 0.424351640 0.681869320 C12 C 0.288808010 0.435503930 0.730369270 C13 C 0.664625920 0.287602220 0.890720190 C14 C 0.342986570 0.457152780 0.831057340 C15 C 0.628615420 0.351708720 0.920162920 C16 C 0.516546890 0.515061080 0.795157570 C17 C 0.477858120 0.533328600 0.618796460 C18 C 0.520410950 0.308466890 0.719047050 C19 C 0.485408530 0.371656840 0.748749400 C20 C 0.610552980 0.265992910 0.790213720 C21 C 0.736900440 0.156022130 0.828064590 C22 C 0.796138500 0.179695400 0.938164420 C23 C 0.693255720 0.723804370 0.695584100 C24 C 0.633997510 0.700134170 0.585482430 C25 C -0.141788480 0.441440180 0.745889380 C26 C -0.082546030 0.465119800 0.855987280 N1 N 0.049722510 0.472423580 0.893115390 N2 N -0.055039780 0.430561100 0.698421750 N3 N 0.753917790 0.243695140 0.958967630 N4 N 0.649173830 0.201835960 0.764270510 N5 N 0.671440450 0.679763040 0.764554690 N6 N 0.566681580 0.637898110 0.569864490 O1 O 0.874055880 0.144574300 1.001636080 O2 O 0.765448850 0.101173330 0.799814990 O3 O 0.754463340 0.777196180 0.719594520 O4 O 0.645821800 0.733809820 0.517763070 O5 O -0.256187700 0.433055840 0.704254610 O6 O -0.147589430 0.476470760 0.906076140 H1 H 0.531381180 0.481152200 0.946027440 H2 H 0.306400850 0.486382730 0.964061330 H3 H 0.114452630 0.409684900 0.607338310 H4 H 0.628342290 0.593774680 0.897480930 H5 H 0.347190590 0.407550870 0.603717200 H6 H 0.671049770 0.367950210 0.998156520 H7 H 0.436390810 0.517069690 0.540758040 H8 H 0.479129700 0.291253010 0.641434010 H9 H 0.711069170 0.696043820 0.836793590 H10 H 0.528188690 0.622969950 0.496946470 H11 H 0.610950500 0.185528910 0.691966610 H12 H 0.793801990 0.258601970 1.031819410 H13 H 0.087376610 0.488062580 0.965755140 H14 H -0.095492270 0.414980080 0.625908490 #END data_TH5_01763 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 15.4143 _cell_length_b 25.5302 _cell_length_c 7.3794 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.500029330 0.386906700 0.466350000 C2 C 0.761567280 0.423201400 0.304649290 C3 C 0.400434540 0.464697610 0.559568880 C4 C 0.360739810 0.511920420 0.509671700 C5 C 0.607927430 0.418692850 0.249733300 C6 C 0.373332280 0.532341480 0.335308580 C7 C 0.748976120 0.402778820 0.479008630 C8 C 0.425634660 0.505561980 0.210662620 C9 C 0.468853210 0.349966350 0.316899940 C10 C 0.665197330 0.390275150 0.538674210 C11 C 0.523335650 0.424700180 0.143653190 C12 C 0.464570800 0.458980520 0.261032890 C13 C 0.406491600 0.272064840 0.187863570 C14 C 0.451954110 0.438522010 0.435710010 C15 C 0.431638220 0.301134780 0.340120760 C16 C 0.595313040 0.398234530 0.424409330 C17 C 0.690393780 0.431141550 0.189763730 C18 C 0.456844220 0.341994500 -0.008785280 C19 C 0.481471210 0.370423250 0.142220540 C20 C 0.419089270 0.292483840 0.013500240 C21 C 0.355389620 0.213144240 -0.127665200 C22 C 0.341592280 0.190775300 0.063342180 C23 C 0.906758730 0.406459410 0.543761060 C24 C 0.920551270 0.428836400 0.352760650 C25 C 0.279921000 0.608962770 0.403404780 C26 C 0.266132120 0.586594330 0.594417730 N1 N 0.308206540 0.539871390 0.629273900 N2 N 0.332600790 0.579430450 0.291510560 N3 N 0.368699490 0.222659440 0.203674770 N4 N 0.393106250 0.262213400 -0.134093570 N5 N 0.821634030 0.395524420 0.588704250 N6 N 0.846025710 0.435081300 0.250941600 O1 O 0.309297100 0.148292920 0.088052160 O2 O 0.334575140 0.189301720 -0.262082910 O3 O 0.966412960 0.399054120 0.646617180 O4 O 0.991694870 0.440080060 0.296497140 O5 O 0.246865990 0.649523880 0.355405830 O6 O 0.221596260 0.608522190 0.705565000 H1 H 0.490239930 0.371027220 0.601929560 H2 H 0.390264490 0.449226440 0.694883520 H3 H 0.434963640 0.521708710 0.076029950 H4 H 0.656157950 0.374488310 0.673902610 H5 H 0.533132000 0.440579480 0.008075560 H6 H 0.421599110 0.284969480 0.474503950 H7 H 0.700849390 0.446969580 0.055039170 H8 H 0.466310400 0.357442120 -0.144355010 H9 H 0.813558580 0.380804240 0.714974780 H10 H 0.856133710 0.449860680 0.125394480 H11 H 0.401786060 0.276443180 -0.260861410 H12 H 0.359194930 0.207396100 0.328733770 H13 H 0.298519150 0.525615190 0.755687240 H14 H 0.341091340 0.594665030 0.166091590 #END data_TH5_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 23.0831 _cell_length_b 11.805 _cell_length_c 13.4246 _cell_angle_alpha 90.0 _cell_angle_beta 102.7199 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.715517560 0.699105790 0.774986480 C2 C 0.701928800 0.500126530 1.037631900 C3 C 0.626805640 0.831402820 0.697632170 C4 C 0.590707060 0.922554140 0.712324510 C5 C 0.719369030 0.675146410 0.957264570 C6 C 0.600570640 0.977561870 0.807110730 C7 C 0.692067330 0.445117470 0.942847650 C8 C 0.646541750 0.941473650 0.887304420 C9 C 0.777548030 0.750994110 0.806157330 C10 C 0.695918980 0.505809490 0.854836300 C11 C 0.733772310 0.800908150 0.950409750 C12 C 0.681958070 0.851437960 0.872148680 C13 C 0.876379010 0.799777590 0.790772180 C14 C 0.672077430 0.796332310 0.777190460 C15 C 0.821611560 0.747674030 0.751130420 C16 C 0.709488330 0.620038790 0.862308470 C17 C 0.715653960 0.615886910 1.044508800 C18 C 0.841351980 0.857735220 0.940804660 C19 C 0.787430580 0.806097940 0.901116810 C20 C 0.886244470 0.854778420 0.885561170 C21 C 0.988574920 0.907648110 0.874133490 C22 C 0.977768460 0.847393500 0.770297900 C23 C 0.673641680 0.262129230 1.021256590 C24 C 0.684439280 0.322392570 1.125089070 C25 C 0.517145970 1.110221040 0.744693570 C26 C 0.506337880 1.049956200 0.640861360 N1 N 0.544474720 0.961278780 0.634706610 N2 N 0.563580770 1.067835240 0.818320550 N3 N 0.922280370 0.798921540 0.738446740 N4 N 0.941391920 0.905462710 0.922069270 N5 N 0.678534000 0.329884810 0.939568420 N6 N 0.697642120 0.436442160 1.123179450 O1 O 1.015328120 0.843037260 0.720460230 O2 O 1.035133510 0.953507510 0.910793420 O3 O 0.661737270 0.162548740 1.012249940 O4 O 0.681523460 0.273022660 1.202585870 O5 O 0.486996020 1.188997560 0.760314740 O6 O 0.467179430 1.078516350 0.569979190 H1 H 0.707848540 0.656330700 0.701284690 H2 H 0.618796860 0.789404120 0.623957690 H3 H 0.653801430 0.984635310 0.960380300 H4 H 0.688202740 0.462420980 0.781832690 H5 H 0.741441010 0.843675230 1.024115250 H6 H 0.814429550 0.705321610 0.677682050 H7 H 0.723210150 0.657662580 1.118254140 H8 H 0.849444060 0.900534720 1.014111350 H9 H 0.671300020 0.289001890 0.871654310 H10 H 0.704646350 0.475010300 1.192157950 H11 H 0.949170250 0.945508570 0.990414770 H12 H 0.915812690 0.759519190 0.669897480 H13 H 0.536806740 0.922381260 0.565832800 H14 H 0.570162180 1.108392690 0.886338690 #END data_TH5_01765 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.455 _cell_length_b 27.2977 _cell_length_c 16.1215 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.837414090 0.139872040 0.407045900 C2 C 0.682208270 0.225461440 0.565840630 C3 C 0.966538800 0.101075940 0.473221380 C4 C 0.999031500 0.069454130 0.533119100 C5 C 0.733516860 0.148731940 0.514457890 C6 C 0.947252730 0.044184480 0.587312720 C7 C 0.733984140 0.250731270 0.511645740 C8 C 0.862927520 0.050511350 0.581666980 C9 C 0.777678900 0.106282140 0.361899590 C10 C 0.785797100 0.224701910 0.458586880 C11 C 0.741585580 0.093105600 0.507343200 C12 C 0.831369740 0.081793090 0.522371230 C13 C 0.713117510 0.067208140 0.245524540 C14 C 0.883242040 0.107107660 0.468078560 C15 C 0.771565570 0.099546350 0.277105830 C16 C 0.785387810 0.174047340 0.460166390 C17 C 0.682187430 0.174134740 0.567034610 C18 C 0.667948560 0.048984990 0.385546730 C19 C 0.725804160 0.080967990 0.416190710 C20 C 0.661334870 0.041941020 0.299717010 C21 C 0.592370350 0.000478160 0.182298920 C22 C 0.649094070 0.028158560 0.122933250 C23 C 0.683506170 0.331005580 0.562060740 C24 C 0.626792290 0.303323170 0.621435440 C25 C 1.064184190 0.004200790 0.656907810 C26 C 1.120906110 0.031885800 0.597545000 N1 N 1.082516980 0.062059550 0.540959690 N2 N 0.982215060 0.013109390 0.645941200 N3 N 0.704397690 0.059082170 0.160608040 N4 N 0.604084850 0.010137400 0.265587070 N5 N 0.731988300 0.301789890 0.512548000 N6 N 0.631686410 0.252838960 0.617525440 O1 O 0.645263530 0.023067460 0.048651520 O2 O 0.541292820 -0.027680100 0.157476130 O3 O 0.685260370 0.375185180 0.559205220 O4 O 0.581303990 0.324439670 0.668053700 O5 O 1.089859840 -0.023333050 0.709320670 O6 O 1.193839380 0.027421240 0.600506090 H1 H 0.877674280 0.159522000 0.364906330 H2 H 1.007154040 0.120462910 0.431567190 H3 H 0.823379150 0.030777350 0.623919130 H4 H 0.825642890 0.244617030 0.416872900 H5 H 0.701322640 0.073459060 0.549484620 H6 H 0.811354040 0.118926140 0.234618880 H7 H 0.641867650 0.154926560 0.609222010 H8 H 0.627565330 0.029246300 0.426961820 H9 H 0.769035070 0.320545660 0.473749510 H10 H 0.593959530 0.235097820 0.657003440 H11 H 0.566265780 -0.008369570 0.303949660 H12 H 0.741360010 0.077072410 0.120701920 H13 H 1.120676490 0.080063850 0.502263930 H14 H 0.945592870 -0.005386990 0.685509310 #END data_TH5_01766 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.2959 _cell_length_b 20.8835 _cell_length_c 23.1984 _cell_angle_alpha 90.0 _cell_angle_beta 104.7389 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.331420200 0.662591540 0.228566680 C2 C 0.072004660 0.609810770 0.083463590 C3 C 0.346568490 0.782125680 0.261404990 C4 C 0.301444110 0.834386380 0.283277990 C5 C 0.147948980 0.637243350 0.186023820 C6 C 0.204012610 0.827865180 0.295539190 C7 C 0.169435470 0.616329510 0.071202400 C8 C 0.151602350 0.769077190 0.285938500 C9 C 0.330333740 0.611417800 0.275518340 C10 C 0.256541470 0.633429640 0.116773460 C11 C 0.151101440 0.650522200 0.251257970 C12 C 0.196697950 0.717744400 0.264338610 C13 C 0.399033900 0.528707900 0.346838590 C14 C 0.294306530 0.724277060 0.252056400 C15 C 0.413114380 0.573675590 0.304745600 C16 C 0.245555540 0.643775440 0.173740290 C17 C 0.061573770 0.620383610 0.141309380 C18 C 0.218149650 0.560620790 0.329276390 C19 C 0.232725150 0.604882830 0.287800390 C20 C 0.301601320 0.522183190 0.359097030 C21 C 0.367857940 0.436628890 0.433189970 C22 C 0.474590170 0.443774830 0.419759790 C23 C 0.095717610 0.588343550 -0.035086220 C24 C -0.011017440 0.581208180 -0.021655620 C25 C 0.206796000 0.941063780 0.328278500 C26 C 0.313524790 0.948208840 0.314842270 N1 N 0.350786420 0.893742140 0.293483410 N2 N 0.162047750 0.881110410 0.317234100 N3 N 0.479857220 0.489481780 0.377552420 N4 N 0.291114390 0.476840810 0.401297130 N5 N 0.176214670 0.605355880 0.013026520 N6 N -0.012519890 0.592722640 0.036779110 O1 O 0.548327570 0.411550760 0.444516650 O2 O 0.352680800 0.398459670 0.469143100 O3 O 0.107822710 0.579623860 -0.084325470 O4 O -0.087838470 0.566551620 -0.059706840 O5 O 0.165392220 0.984962230 0.347136450 O6 O 0.361035980 0.998061930 0.322500190 H1 H 0.407179450 0.667660990 0.219031570 H2 H 0.422025510 0.787680020 0.252059010 H3 H 0.076212430 0.764536870 0.295572620 H4 H 0.331612940 0.638351640 0.106808960 H5 H 0.075338950 0.645451040 0.260788620 H6 H 0.488854630 0.578345690 0.295584480 H7 H -0.014198310 0.615208060 0.150328860 H8 H 0.143042210 0.555188630 0.339093290 H9 H 0.246070850 0.609878890 0.003494330 H10 H -0.083381510 0.587835820 0.044955010 H11 H 0.221212350 0.471582980 0.410624260 H12 H 0.550670380 0.493642010 0.369169500 H13 H 0.421185410 0.899183930 0.284827490 H14 H 0.091735740 0.877132610 0.326293390 #END data_TH5_01767 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 17.1962 _cell_length_b 8.244 _cell_length_c 36.6824 _cell_angle_alpha 90.0 _cell_angle_beta 32.6305 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.911167470 0.721742450 0.415760400 C2 C 0.939810890 0.326320660 0.480771490 C3 C 1.129221150 0.919855870 0.325950040 C4 C 1.276664220 0.940754010 0.260810080 C5 C 0.998618480 0.455610120 0.400679540 C6 C 1.362065860 0.807258300 0.217385950 C7 C 0.854405640 0.459811770 0.524196710 C8 C 1.300114780 0.652724550 0.239057070 C9 C 0.860235040 0.638978350 0.400871300 C10 C 0.841273660 0.591885040 0.505566870 C11 C 1.069220930 0.474678280 0.335395290 C12 C 1.154509410 0.633178640 0.303429450 C13 C 0.711355170 0.594246990 0.406896440 C14 C 1.068952850 0.766916270 0.346931580 C15 C 0.743722690 0.683560040 0.425571720 C16 C 0.913061770 0.589344470 0.444182390 C17 C 1.012174790 0.324755280 0.418669780 C18 C 0.914602040 0.416421090 0.338685190 C19 C 0.945787460 0.505237210 0.357370600 C20 C 0.796749580 0.460744820 0.363476350 C21 C 0.647296710 0.408400870 0.367648400 C22 C 0.553747700 0.554643260 0.415215220 C23 C 0.789764590 0.332773910 0.608793480 C24 C 0.883334660 0.186544010 0.561219470 C25 C 1.580175900 0.980190840 0.126588780 C26 C 1.486623720 1.126427990 0.174160300 N1 N 1.342807270 1.092241760 0.237148980 N2 N 1.508242910 0.833642850 0.153030750 N3 N 0.595185470 0.633995020 0.430342410 N4 N 0.760604280 0.375377310 0.346233120 N5 N 0.784361310 0.456197600 0.585472830 N6 N 0.949792150 0.197601420 0.501355220 O1 O 0.451380430 0.596573470 0.437610050 O2 O 0.622881370 0.328513480 0.350405500 O3 O 0.725764530 0.338592580 0.662689930 O4 O 0.897304820 0.070543720 0.575476830 O5 O 1.707532630 0.993302260 0.070143220 O6 O 1.536041630 1.261372310 0.157350840 H1 H 0.844759170 0.825542200 0.449527250 H2 H 1.064066020 1.023997160 0.359167910 H3 H 1.367181990 0.550185810 0.205046060 H4 H 0.774893760 0.694628470 0.539550700 H5 H 1.135625720 0.370872190 0.301632270 H6 H 0.676932200 0.786700080 0.459211620 H7 H 1.078012230 0.220818300 0.385424040 H8 H 0.980019910 0.312868830 0.305101980 H9 H 0.722293190 0.551736900 0.617362800 H10 H 1.011081820 0.100349380 0.470524550 H11 H 0.821287200 0.278679890 0.314915550 H12 H 0.532525570 0.730098320 0.461741790 H13 H 1.282516910 1.189791980 0.267939930 H14 H 1.571292960 0.738394900 0.121102460 #END data_TH5_01768 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.0585 _cell_length_b 12.1508 _cell_length_c 44.0415 _cell_angle_alpha 90.0 _cell_angle_beta 135.1302 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.271818820 1.231585760 0.861352990 C2 C 0.103308060 1.348590700 0.872023650 C3 C 0.229729800 1.049566780 0.819036410 C4 C 0.169189950 0.992525590 0.780025840 C5 C 0.140861200 1.321585280 0.832899230 C6 C 0.092817050 1.044540550 0.744033990 C7 C 0.179681440 1.296579940 0.908015890 C8 C 0.076903040 1.153649600 0.747015430 C9 C 0.287325970 1.334282460 0.847573590 C10 C 0.236878930 1.256902620 0.906319770 C11 C 0.130473980 1.327851330 0.794742560 C12 C 0.136997310 1.209340250 0.785641170 C13 C 0.369129210 1.472067900 0.850105640 C14 C 0.213509040 1.157231970 0.821697840 C15 C 0.366071430 1.376578980 0.866826310 C16 C 0.217371710 1.269478060 0.868956120 C17 C 0.084049600 1.360983170 0.834296360 C18 C 0.213248760 1.480670160 0.794808810 C19 C 0.210815230 1.386394380 0.811517590 C20 C 0.292757260 1.524087640 0.814115800 C21 C 0.373502300 1.668538850 0.815038290 C22 C 0.457164580 1.611555670 0.854464560 C23 C 0.144555780 1.322004370 0.950032520 C24 C 0.060886750 1.378971910 0.910602590 C25 C 0.043547990 0.877188050 0.699398580 C26 C 0.127208580 0.820204910 0.738827290 N1 N 0.182348000 0.883916300 0.775602940 N2 N 0.034402640 0.984674980 0.705881970 N3 N 0.446773420 1.518113270 0.868280670 N4 N 0.298829310 1.618885610 0.798563910 N5 N 0.196231820 1.286039970 0.944867110 N6 N 0.048290160 1.386800360 0.875146750 O1 O 0.526860960 1.646444020 0.871978980 O2 O 0.373498620 1.750888700 0.799701820 O3 O 0.163405250 1.309809180 0.983099160 O4 O 0.010024310 1.414225700 0.910817200 O5 O -0.010152140 0.830788020 0.665255930 O6 O 0.143205260 0.726326420 0.737535430 H1 H 0.331204300 1.191142170 0.889339950 H2 H 0.288648050 1.008544590 0.846705850 H3 H 0.017577690 1.193154760 0.718962310 H4 H 0.295825810 1.216761640 0.934361440 H5 H 0.071087150 1.368296890 0.766757460 H6 H 0.425568680 1.336944070 0.894698240 H7 H 0.024756370 1.401374550 0.806615100 H8 H 0.154505250 1.521574070 0.766960900 H9 H 0.251136760 1.248664580 0.971117730 H10 H -0.007111860 1.424534950 0.849413410 H11 H 0.244221190 1.657360970 0.772590140 H12 H 0.502466930 1.481465630 0.894289120 H13 H 0.237199970 0.845257160 0.801319580 H14 H -0.021043610 1.021141980 0.679615250 #END data_TH5_01769 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 43.6053 _cell_length_b 12.503 _cell_length_c 12.5469 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.352756100 0.560501740 0.575929610 C2 C 0.289230630 0.318627650 0.680339350 C3 C 0.345033340 0.753550600 0.648756730 C4 C 0.343531110 0.821094610 0.737721950 C5 C 0.332835050 0.433413730 0.706903680 C6 C 0.347461000 0.779101510 0.840411630 C7 C 0.285301220 0.360616920 0.577649120 C8 C 0.352896250 0.669520340 0.854243590 C9 C 0.383969280 0.507057150 0.591394620 C10 C 0.305318830 0.439534790 0.539597020 C11 C 0.360028930 0.482783230 0.765978910 C12 C 0.354342430 0.603425880 0.766002690 C13 C 0.434443520 0.446146260 0.543436510 C14 C 0.350406070 0.645495260 0.663127260 C15 C 0.407027410 0.497861040 0.516268930 C16 C 0.328898140 0.475480940 0.604028820 C17 C 0.313182330 0.355508530 0.745088700 C18 C 0.414890350 0.413821010 0.721748950 C19 C 0.387906020 0.464984330 0.694268750 C20 C 0.438372800 0.404146480 0.646123130 C21 C 0.490584990 0.339407280 0.601499510 C22 C 0.486280200 0.385412860 0.489009520 C23 C 0.240174620 0.244245120 0.545451930 C24 C 0.244477470 0.198253880 0.657950290 C25 C 0.340549110 0.958135110 0.922110140 C26 C 0.336241640 1.004135370 0.809617920 N1 N 0.338169580 0.930566630 0.727695910 N2 N 0.345781700 0.849220730 0.926619950 N3 N 0.458406190 0.434704360 0.470753580 N4 N 0.466017280 0.353340850 0.669672000 N5 N 0.261167930 0.321585730 0.515998200 N6 N 0.268781340 0.240240100 0.714919080 O1 O 0.505968690 0.378667860 0.421700330 O2 O 0.513861810 0.294351730 0.627912240 O3 O 0.219828660 0.214514920 0.487313640 O4 O 0.227714140 0.130216910 0.693542430 O5 O 0.339403330 1.013720830 1.000683510 O6 O 0.331504020 1.098043850 0.794470490 H1 H 0.349700030 0.593151770 0.496080120 H2 H 0.341960520 0.786866630 0.569606790 H3 H 0.355906070 0.637822230 0.934079660 H4 H 0.302075490 0.471512840 0.459982590 H5 H 0.363083200 0.450127480 0.845826900 H6 H 0.404218060 0.530093250 0.436556900 H7 H 0.316024020 0.322471340 0.824458800 H8 H 0.418164140 0.381026900 0.801018110 H9 H 0.258042710 0.351144460 0.441664890 H10 H 0.271330090 0.209161480 0.788901690 H11 H 0.469189920 0.322612420 0.743508570 H12 H 0.455902320 0.464623260 0.396279200 H13 H 0.335281430 0.962052650 0.654035460 H14 H 0.348572850 0.820061140 1.001269950 #END data_TH5_01770 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.699 _cell_length_b 40.6501 _cell_length_c 11.5669 _cell_angle_alpha 90.0 _cell_angle_beta 46.6043 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.349418490 0.862991940 0.880435990 C2 C 0.221449370 0.955398570 0.901706050 C3 C 0.374205440 0.854537630 1.075714000 C4 C 0.328216990 0.853089070 1.233762420 C5 C 0.205461940 0.901295160 1.000841150 C6 C 0.220758930 0.857736490 1.358809830 C7 C 0.328905910 0.950751040 0.776656100 C8 C 0.159177670 0.863838340 1.325939530 C9 C 0.285455230 0.837680590 0.880637780 C10 C 0.374680760 0.921142230 0.763995830 C11 C 0.150543970 0.871593390 1.111862380 C12 C 0.205200740 0.865229050 1.169608050 C13 C 0.254007430 0.791078700 0.790399050 C14 C 0.312852740 0.860572550 1.044334690 C15 C 0.323599920 0.812252890 0.773372280 C16 C 0.313113070 0.896639460 0.875567510 C17 C 0.159650000 0.930442170 1.014230190 C18 C 0.108573880 0.821554260 1.023583400 C19 C 0.177802580 0.842337020 1.005907680 C20 C 0.146549750 0.795727270 0.915438820 C21 C 0.109105360 0.747907050 0.828287260 C22 C 0.226820660 0.742815470 0.691308160 C23 C 0.350411420 1.006299730 0.668596100 C24 C 0.232696730 1.011392190 0.805593670 C25 C 0.231571800 0.850250040 1.559919150 C26 C 0.349289280 0.845161570 1.422933980 N1 N 0.386474950 0.847086830 1.271959060 N2 N 0.178314640 0.856090100 1.514193230 N3 N 0.288330870 0.765072470 0.685615280 N4 N 0.080169070 0.774078310 0.927832830 N5 N 0.387380670 0.976237220 0.667435420 N6 N 0.179221960 0.985239030 0.909665410 O1 O 0.262511270 0.720857730 0.595794050 O2 O 0.046726830 0.730187730 0.846907980 O3 O 0.406207130 1.027205130 0.569362000 O4 O 0.190422980 1.036541710 0.820507460 O5 O 0.189121260 0.849196170 1.697558430 O6 O 0.404915220 0.839871670 1.446445460 H1 H 0.432974800 0.859378740 0.783200080 H2 H 0.457459980 0.850904500 0.979785600 H3 H 0.076065360 0.867402110 1.423611680 H4 H 0.457938000 0.917794250 0.666739940 H5 H 0.066988230 0.875208900 1.209093140 H6 H 0.406639720 0.808439820 0.676161680 H7 H 0.076538970 0.934288700 1.110572560 H8 H 0.025245480 0.824938590 1.119960740 H9 H 0.465083400 0.973238490 0.576472950 H10 H 0.101729200 0.988953290 0.999316810 H11 H 0.002362360 0.777125250 1.017533910 H12 H 0.365721900 0.761408200 0.594714000 H13 H 0.464178530 0.843686130 1.182912960 H14 H 0.100819010 0.859397630 1.605750000 #END data_TH5_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 11.2063 _cell_length_b 14.9093 _cell_length_c 23.0762 _cell_angle_alpha 90.0 _cell_angle_beta 110.6768 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.846617540 0.890978450 0.780153810 C2 C 1.220545130 0.934741970 0.915992200 C3 C 0.658044180 0.981053440 0.792471720 C4 C 0.604652390 1.065109450 0.795538180 C5 C 1.042728140 0.977795600 0.825795440 C6 C 0.669159160 1.143614680 0.790517500 C7 C 1.156041890 0.856235720 0.921012050 C8 C 0.787126630 1.138145980 0.782427030 C9 C 0.869369720 0.897487150 0.718760140 C10 C 1.034062910 0.838614390 0.878047820 C11 C 0.966002920 1.036268990 0.770862490 C12 C 0.839139490 1.054913100 0.779452430 C13 C 0.861546450 0.851741250 0.617520160 C14 C 0.774514850 0.976265960 0.784480930 C15 C 0.833231730 0.835552020 0.671079620 C16 C 0.978106730 0.899148570 0.830825100 C17 C 1.163141250 0.995711590 0.868001960 C18 C 0.962323520 0.992637370 0.661034990 C19 C 0.933997400 0.976132690 0.713730950 C20 C 0.926060770 0.930242850 0.612500790 C21 C 0.921003010 0.886768760 0.507908610 C22 C 0.850334400 0.800772060 0.513408060 C23 C 1.336325980 0.808172600 1.014212450 C24 C 1.406983010 0.894178330 1.008716740 C25 C 0.497105550 1.238866900 0.801698880 C26 C 0.426445800 1.152867360 0.807203830 N1 N 0.487558550 1.073710900 0.803553090 N2 N 0.612517270 1.225786350 0.793828500 N3 N 0.827286950 0.791533030 0.568114100 N4 N 0.952265340 0.943600990 0.558391950 N5 N 1.216760410 0.797474900 0.969477300 N6 N 1.341716470 0.949547860 0.959750060 O1 O 0.817542260 0.745449580 0.472610350 O2 O 0.947065220 0.903098260 0.462525020 O3 O 1.382612190 0.754041800 1.054881840 O4 O 1.512128550 0.911706750 1.044811790 O5 O 0.454242780 1.312475660 0.804139240 O6 O 0.324719920 1.154826730 0.814236930 H1 H 0.796461990 0.829933830 0.784058430 H2 H 0.607325110 0.920690680 0.796407180 H3 H 0.836279930 1.199326370 0.778592730 H4 H 0.984947830 0.777645150 0.882350570 H5 H 1.016166830 1.097311350 0.766961620 H6 H 0.783254270 0.774572150 0.674499130 H7 H 1.213896330 1.056284250 0.864530080 H8 H 1.012230220 1.053194780 0.656683940 H9 H 1.171359610 0.740496280 0.973697430 H10 H 1.389470850 1.005957310 0.956722450 H11 H 0.998795570 0.999988030 0.554094870 H12 H 0.780655290 0.734537500 0.571069780 H13 H 0.439859130 1.017608450 0.807261500 H14 H 0.657974140 1.283066510 0.790278530 #END data_TH5_01772 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.8716 _cell_length_b 12.1296 _cell_length_c 27.388 _cell_angle_alpha 90.0 _cell_angle_beta 103.355 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.075661210 0.139258120 0.119070930 C2 C 0.180824970 -0.152890170 0.174417590 C3 C -0.038969870 0.113050280 0.066885660 C4 C -0.099542090 0.072997800 0.065089730 C5 C 0.102534300 -0.015355670 0.177388000 C6 C -0.112820230 0.021066810 0.107186500 C7 C 0.194104990 -0.100958230 0.132322310 C8 C -0.065539680 0.009131020 0.151122560 C9 C 0.086820940 0.214058400 0.165203180 C10 C 0.161280250 -0.005592610 0.112729440 C11 C 0.051087880 0.043147680 0.196980290 C12 C -0.005884940 0.048896160 0.152571560 C13 C 0.115515570 0.379445110 0.213528780 C14 C 0.007416840 0.100923030 0.110399020 C15 C 0.107685090 0.322019550 0.168109910 C16 C 0.115837130 0.036668820 0.135215900 C17 C 0.134706770 -0.109512010 0.196966650 C18 C 0.081122210 0.218102250 0.252348390 C19 C 0.073521120 0.162032700 0.207376830 C20 C 0.102241860 0.327512710 0.255626550 C21 C 0.131190900 0.495560590 0.307407330 C22 C 0.145733850 0.552449010 0.261291510 C23 C 0.275437280 -0.240282350 0.127297050 C24 C 0.260885330 -0.297178420 0.173408640 C25 C -0.223687790 -0.010177940 0.062447700 C26 C -0.209140690 0.046702670 0.016330990 N1 N -0.147996930 0.083066920 0.022178150 N2 N -0.173718560 -0.017532230 0.103724790 N3 N 0.136411820 0.488359500 0.218490470 N4 N 0.110700890 0.387756940 0.300040700 N5 N 0.240349000 -0.146966900 0.111098480 N6 N 0.214627840 -0.247560450 0.192645250 O1 O 0.164009680 0.646558790 0.262634320 O2 O 0.137340160 0.542282190 0.347166880 O3 O 0.314825930 -0.275125860 0.106847120 O4 O 0.288144680 -0.379431010 0.191371760 O5 O -0.275260120 -0.045778510 0.062350890 O6 O -0.248591630 0.058481410 -0.022189130 H1 H 0.085987560 0.179637280 0.086338090 H2 H -0.029183960 0.153125190 0.034090150 H3 H -0.076310820 -0.031199520 0.183500590 H4 H 0.171919610 0.033972520 0.080128370 H5 H 0.040765360 0.002762880 0.229713260 H6 H 0.118092580 0.362982560 0.135743880 H7 H 0.124789320 -0.150344510 0.229541050 H8 H 0.070979930 0.178661600 0.285159170 H9 H 0.250458940 -0.110372420 0.080681920 H10 H 0.205553940 -0.285973920 0.223023430 H11 H 0.101302870 0.351353290 0.330760400 H12 H 0.146192010 0.526955330 0.188411310 H13 H -0.139114810 0.120368070 -0.008524330 H14 H -0.184016220 -0.055221710 0.133822640 #END data_TH5_01773 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 14.7738 _cell_length_b 13.7757 _cell_length_c 29.8877 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.036235180 0.635819750 0.603763050 C2 C -0.245117520 0.610594840 0.639428020 C3 C 0.134607220 0.757360530 0.649379810 C4 C 0.168943110 0.785125500 0.691167460 C5 C -0.087025080 0.577902530 0.651401560 C6 C 0.147410690 0.731107300 0.729464880 C7 C -0.223586440 0.664609770 0.601130010 C8 C 0.091517800 0.649269690 0.726014880 C9 C 0.067253840 0.530161350 0.600745400 C10 C -0.133083670 0.675189100 0.587980880 C11 C -0.003616480 0.535847240 0.674640580 C12 C 0.057917420 0.622379230 0.684642200 C13 C 0.135820750 0.388775600 0.567850120 C14 C 0.079490270 0.676493950 0.646275410 C15 C 0.112015660 0.487080870 0.565286770 C16 C -0.065454680 0.632017030 0.613034960 C17 C -0.176169690 0.567098470 0.664618140 C18 C 0.068920620 0.378985270 0.641918300 C19 C 0.045679720 0.476043950 0.639111320 C20 C 0.114283150 0.334755230 0.606145890 C21 C 0.183960690 0.186494920 0.574033170 C22 C 0.207551300 0.245671040 0.532081130 C23 C -0.385539740 0.700818520 0.586989770 C24 C -0.409126000 0.641653940 0.628946650 C25 C 0.238586890 0.840571490 0.777532990 C26 C 0.262168850 0.899750800 0.735580100 N1 N 0.224768520 0.866007490 0.696157350 N2 N 0.183056350 0.761368410 0.770344840 N3 N 0.180978560 0.341827810 0.533069900 N4 N 0.139253760 0.237181410 0.607253950 N5 N -0.294336070 0.706609610 0.577081050 N6 N -0.336045320 0.601968440 0.651267040 O1 O 0.246570460 0.210164370 0.500590310 O2 O 0.203340470 0.101693120 0.577496180 O3 O -0.443012260 0.739340630 0.564425080 O4 O -0.486247600 0.630894380 0.641340530 O5 O 0.266814700 0.862199100 0.814104400 O6 O 0.310036160 0.970688720 0.737199680 H1 H 0.052976010 0.677822020 0.573983550 H2 H 0.151689770 0.799674720 0.619939820 H3 H 0.075260200 0.607955860 0.755867950 H4 H -0.117144440 0.717155980 0.558279770 H5 H -0.020364420 0.493845790 0.704419340 H6 H 0.129003870 0.528247940 0.535489990 H7 H -0.193566250 0.525431540 0.694208980 H8 H 0.052562540 0.336516710 0.671411630 H9 H -0.279834170 0.745828050 0.549344510 H10 H -0.352638730 0.563180680 0.678845300 H11 H 0.124159360 0.197235650 0.634691230 H12 H 0.196980050 0.379899160 0.505195620 H13 H 0.240899570 0.905744690 0.668800000 H14 H 0.168098240 0.723083440 0.798298520 #END data_TH5_01774 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.6356 _cell_length_b 15.6134 _cell_length_c 13.6364 _cell_angle_alpha 90.0 _cell_angle_beta 81.4123 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.322462650 0.221768160 0.667181610 C2 C 0.134200260 0.431573020 0.609734830 C3 C 0.291607210 0.074149780 0.588532360 C4 C 0.287665310 0.026628710 0.502039580 C5 C 0.270528390 0.335059080 0.562262270 C6 C 0.307205550 0.066444760 0.409032740 C7 C 0.114661630 0.391759890 0.702742300 C8 C 0.330705060 0.153823830 0.402421630 C9 C 0.426463710 0.260471900 0.646341160 C10 C 0.173612190 0.323146320 0.725400820 C11 C 0.358625330 0.295457380 0.495052660 C12 C 0.334429910 0.200248230 0.488159450 C13 C 0.589974410 0.297772520 0.678105490 C14 C 0.314856300 0.160359780 0.581334300 C15 C 0.497755070 0.259052070 0.708596490 C16 C 0.250953160 0.295172490 0.655436920 C17 C 0.212711950 0.402817420 0.539285160 C18 C 0.536853150 0.338733450 0.522492780 C19 C 0.446038610 0.300362930 0.553167650 C20 C 0.609512890 0.337593810 0.585102150 C21 C 0.778971960 0.377896780 0.613486060 C22 C 0.757567090 0.334276960 0.715368720 C23 C -0.026764180 0.489394140 0.756037400 C24 C -0.005365880 0.533003420 0.654146620 C25 C 0.280062710 -0.069533250 0.322946330 C26 C 0.258649340 -0.113148570 0.424832330 N1 N 0.264587770 -0.060416220 0.505122450 N2 N 0.302438000 0.016712660 0.324955560 N3 N 0.664407210 0.298165200 0.737967280 N4 N 0.702254640 0.375307900 0.557807220 N5 N 0.035814200 0.422467840 0.770550520 N6 N 0.073668390 0.499596100 0.590386120 O1 O 0.818237850 0.331967550 0.771363170 O2 O 0.857481040 0.411913880 0.584594170 O3 O -0.093681550 0.512334080 0.818658910 O4 O -0.054463050 0.592268320 0.631875570 O5 O 0.277362460 -0.108290870 0.246791950 O6 O 0.238098820 -0.188241770 0.433563550 H1 H 0.307267810 0.190810370 0.739502220 H2 H 0.276358910 0.042711640 0.660164710 H3 H 0.345703910 0.184029660 0.330059650 H4 H 0.157856920 0.292769380 0.797616200 H5 H 0.373814580 0.326419900 0.422734450 H6 H 0.483382790 0.228397580 0.780738000 H7 H 0.227211590 0.434084840 0.467506850 H8 H 0.552729970 0.369732180 0.450645110 H9 H 0.020805570 0.394358690 0.838029810 H10 H 0.086874840 0.528983120 0.523534170 H11 H 0.717449680 0.404307610 0.490855450 H12 H 0.651378670 0.269661520 0.805342290 H13 H 0.250281950 -0.090052350 0.571761260 H14 H 0.316364570 0.044578080 0.257267010 #END data_TH5_01775 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.2527 _cell_length_b 30.2822 _cell_length_c 12.4074 _cell_angle_alpha 90.0 _cell_angle_beta 75.6378 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.816870060 0.894768700 0.330257060 C2 C 0.473683860 0.940513110 0.402317980 C3 C 0.873207460 0.830775500 0.187203730 C4 C 0.882979790 0.815657390 0.078482190 C5 C 0.662450870 0.936407170 0.286268200 C6 C 0.852198790 0.843162090 0.000048150 C7 C 0.504464520 0.913009990 0.480753750 C8 C 0.811610120 0.885813020 0.030254510 C9 C 0.885064080 0.937560990 0.309735610 C10 C 0.615067450 0.897159520 0.461532440 C11 C 0.759901780 0.945672320 0.185098820 C12 C 0.802228600 0.900469890 0.137739240 C13 C 1.023838210 0.990750090 0.331500210 C14 C 0.833067420 0.872915800 0.216314410 C15 C 0.969256490 0.950175590 0.359745350 C16 C 0.693286760 0.908853460 0.364844310 C17 C 0.553472900 0.952196600 0.304576550 C18 C 0.907655840 1.005215760 0.202806600 C19 C 0.854225000 0.965116400 0.231162760 C20 C 0.993052620 1.018256320 0.253072440 C21 C 1.134663880 1.074366580 0.271826340 C22 C 1.168385370 1.044235390 0.357743590 C23 C 0.311333150 0.915963110 0.604058810 C24 C 0.277610890 0.946088830 0.518129580 C25 C 0.902174750 0.785423720 -0.145687800 C26 C 0.935885630 0.755292140 -0.059763650 N1 N 0.922923740 0.773480840 0.044804560 N2 N 0.863295090 0.826760640 -0.107132610 N3 N 1.109228020 1.005042270 0.379412970 N4 N 1.049588470 1.058326690 0.227489590 N5 N 0.422361310 0.902234710 0.576802510 N6 N 0.362737520 0.955515030 0.424866860 O1 O 1.241510040 1.054312220 0.402825720 O2 O 1.179708380 1.109542150 0.245315710 O3 O 0.245031250 0.905179760 0.689228460 O4 O 0.183210980 0.960399580 0.531702550 O5 O 0.909344040 0.773588070 -0.240103000 O6 O 0.971129810 0.718351090 -0.082589060 H1 H 0.840802440 0.873382410 0.391247400 H2 H 0.897268480 0.809220820 0.247284880 H3 H 0.788010320 0.906840270 -0.031095870 H4 H 0.638024320 0.875886780 0.522783160 H5 H 0.735961200 0.967059090 0.124114060 H6 H 0.993726920 0.929127480 0.420557680 H7 H 0.528776300 0.973507800 0.244395240 H8 H 0.884461980 1.026753610 0.142196600 H9 H 0.443341280 0.882402660 0.634213590 H10 H 0.339260650 0.975402200 0.368990600 H11 H 1.028281140 1.078541370 0.170994960 H12 H 1.132373350 0.985532950 0.436199250 H13 H 0.945466440 0.753236730 0.100535710 H14 H 0.841394790 0.846241930 -0.164685330 #END data_TH5_01776 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.1896 _cell_length_b 13.5785 _cell_length_c 20.8048 _cell_angle_alpha 90.0 _cell_angle_beta 71.5943 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.679518510 0.217382520 0.412242910 C2 C 0.748561030 -0.066556860 0.315254370 C3 C 0.818175950 0.259221800 0.494498060 C4 C 0.947724440 0.271846730 0.503515560 C5 C 0.814042040 0.100991960 0.327121030 C6 C 1.068863710 0.259014420 0.448716920 C7 C 0.627420180 -0.053724580 0.370050850 C8 C 1.060581180 0.233540880 0.384844200 C9 C 0.689184850 0.287885810 0.353644000 C10 C 0.599748210 0.037187270 0.403488740 C11 C 0.903712390 0.193632380 0.310825830 C12 C 0.932300250 0.221220360 0.376390320 C13 C 0.617951550 0.417608560 0.293216930 C14 C 0.810941990 0.234077810 0.431287710 C15 C 0.593295140 0.358615310 0.351089810 C16 C 0.692683970 0.113846960 0.382017640 C17 C 0.842160610 0.011509100 0.293834960 C18 C 0.835689290 0.332931490 0.241433040 C19 C 0.810540660 0.275028280 0.298744960 C20 C 0.739085260 0.404772300 0.238416360 C21 C 0.671337670 0.537892540 0.173568920 C22 C 0.538638490 0.551951690 0.233599640 C23 C 0.554238500 -0.225824310 0.360373870 C24 C 0.686951600 -0.239884640 0.300349590 C25 C 1.215525920 0.297316130 0.520608120 C26 C 1.082822400 0.311365680 0.580639160 N1 N 0.960838900 0.297164760 0.566147140 N2 N 1.195502380 0.272305270 0.459995390 N3 N 0.524716590 0.489951810 0.288026310 N4 N 0.759368570 0.465083280 0.181868290 N5 N 0.537235640 -0.133381160 0.389634430 N6 N 0.771895260 -0.158236520 0.283482650 O1 O 0.452997750 0.613026570 0.232907320 O2 O 0.696261080 0.587266140 0.122869760 O3 O 0.471116670 -0.291278570 0.380296680 O4 O 0.714405190 -0.317056190 0.270269890 O5 O 1.328978020 0.307504300 0.526370340 O6 O 1.085714400 0.333249150 0.636417110 H1 H 0.585322240 0.227358790 0.454851980 H2 H 0.725030400 0.269332350 0.537250140 H3 H 1.154985550 0.223779440 0.342757650 H4 H 0.505672650 0.046347870 0.445854000 H5 H 0.997905200 0.183648870 0.268215870 H6 H 0.499195790 0.369149230 0.393233560 H7 H 0.935633030 0.000804500 0.251359390 H8 H 0.929130820 0.323590830 0.198733040 H9 H 0.449319810 -0.125221820 0.429124150 H10 H 0.858945460 -0.168611850 0.243834700 H11 H 0.846373590 0.456677130 0.141895980 H12 H 0.436764100 0.500076070 0.327197430 H13 H 0.874266760 0.306667050 0.606200400 H14 H 1.283887800 0.263285940 0.420903820 #END data_TH5_01777 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.2049 _cell_length_b 12.477 _cell_length_c 15.0698 _cell_angle_alpha 90.0 _cell_angle_beta 97.6223 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.239529910 0.450469910 0.762021710 C2 C -0.033551230 0.382003060 0.787287650 C3 C 0.311543660 0.616423430 0.847583050 C4 C 0.335331560 0.667727630 0.929985430 C5 C 0.122256410 0.381338610 0.842769500 C6 C 0.317060120 0.618987010 1.009336640 C7 C -0.015280560 0.430739690 0.707935600 C8 C 0.274979320 0.518893080 1.006368160 C9 C 0.284734990 0.341530930 0.778574130 C10 C 0.072436250 0.454824590 0.696157040 C11 C 0.205713450 0.360264410 0.908877870 C12 C 0.251724950 0.468819020 0.924754350 C13 C 0.375177520 0.190713270 0.749373110 C14 C 0.270031060 0.517646780 0.845259900 C15 C 0.338710970 0.291135930 0.724418290 C16 C 0.140560170 0.430165740 0.763275000 C17 C 0.035874920 0.357295920 0.854946920 C18 C 0.302142360 0.193598140 0.883196320 C19 C 0.266428120 0.292699740 0.858067140 C20 C 0.356901590 0.141968740 0.828720590 C21 C 0.449279310 -0.015763910 0.802340240 C22 C 0.469297230 0.037631910 0.715416810 C23 C -0.175028000 0.433683820 0.647023550 C24 C -0.195043950 0.380302990 0.733955210 C25 C 0.383491260 0.771421030 1.100380910 C26 C 0.403500490 0.824818330 1.013453880 N1 N 0.377278510 0.767325070 0.936083680 N2 N 0.341883060 0.672909400 1.089797730 N3 N 0.429989670 0.136468790 0.697226940 N4 N 0.394583510 0.042041560 0.850933350 N5 N -0.086388330 0.453893870 0.642424580 N6 N -0.121780470 0.359475950 0.796136570 O1 O 0.516137680 -0.004298920 0.666749910 O2 O 0.479455260 -0.102170010 0.826097800 O3 O -0.233010830 0.456163250 0.587219040 O4 O -0.269703200 0.358321480 0.746580560 O5 O 0.402923750 0.813093990 1.172619170 O6 O 0.439595210 0.910983620 1.013269060 H1 H 0.253735340 0.488367830 0.700319210 H2 H 0.325990900 0.654843200 0.786546780 H3 H 0.261134630 0.481855480 1.068184240 H4 H 0.085861610 0.492558500 0.634475560 H5 H 0.191501110 0.322365750 0.970577610 H6 H 0.353275000 0.328175460 0.662859780 H7 H 0.021013490 0.319566650 0.916117360 H8 H 0.288409940 0.155169840 0.944484630 H9 H -0.074225070 0.489088020 0.584753250 H10 H -0.136004790 0.324288670 0.853074430 H11 H 0.381989050 0.005844280 0.908041050 H12 H 0.443781420 0.170665930 0.639730020 H13 H 0.390893630 0.803524760 0.879341570 H14 H 0.329119280 0.638710290 1.147661140 #END data_TH5_01778 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 16.5562 _cell_length_b 11.0005 _cell_length_c 25.5866 _cell_angle_alpha 90.0 _cell_angle_beta 119.4325 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.075609390 0.965519480 0.697915220 C2 C 0.212967170 1.026292350 0.594495310 C3 C -0.026266990 0.771237660 0.674154580 C4 C -0.030987830 0.644066860 0.670993430 C5 C 0.198233990 0.926512280 0.673050650 C6 C 0.048921290 0.575804750 0.685800760 C7 C 0.133060820 1.094557450 0.579689090 C8 C 0.133633920 0.634642070 0.703782860 C9 C 0.152779170 0.986162580 0.762441610 C10 C 0.085597180 1.078443350 0.611880260 C11 C 0.223498940 0.839186640 0.725318950 C12 C 0.137674700 0.760188580 0.706777270 C13 C 0.226747610 1.070886090 0.861947210 C14 C 0.057621490 0.828573940 0.691944350 C15 C 0.149489780 1.062297980 0.804368260 C16 C 0.118181870 0.994898500 0.658216840 C17 C 0.245498340 0.941840640 0.641509630 C18 C 0.309393990 0.925715180 0.833996900 C19 C 0.232834440 0.917780680 0.777275400 C20 C 0.306659060 1.002631220 0.876753640 C21 C 0.386638910 1.086755690 0.980015320 C22 C 0.299100530 1.161529310 0.963794820 C23 C 0.144519510 1.200623840 0.498031060 C24 C 0.232050180 1.125833030 0.514247270 C25 C -0.038681490 0.382425620 0.664880500 C26 C -0.126220390 0.457204780 0.648655040 N1 N -0.113772650 0.581752190 0.653330500 N2 N 0.041021350 0.449518800 0.682013140 N3 N 0.227083520 1.146215960 0.905876040 N4 N 0.381885320 1.013999330 0.934557490 N5 N 0.103188730 1.177526770 0.532594740 N6 N 0.257982500 1.045296150 0.561279710 O1 O 0.294088400 1.228762510 0.999384680 O2 O 0.454549250 1.091678000 1.029121580 O3 O 0.114370360 1.274240450 0.457855090 O4 O 0.274818630 1.137128330 0.487576840 O5 O -0.039968190 0.272772770 0.662693040 O6 O -0.200440990 0.409853770 0.632943600 H1 H 0.013475270 1.018600700 0.686401010 H2 H -0.088532620 0.823230620 0.662597520 H3 H 0.195082970 0.580950210 0.715147490 H4 H 0.023807020 1.131744670 0.600055360 H5 H 0.285634130 0.786110550 0.736829960 H6 H 0.087969700 1.115525170 0.793364470 H7 H 0.307425590 0.889459250 0.652611090 H8 H 0.371594890 0.873269990 0.845916310 H9 H 0.045585820 1.227487280 0.521384730 H10 H 0.315781980 0.996655870 0.571451330 H11 H 0.440080380 0.965267720 0.945910230 H12 H 0.169869060 1.196073970 0.895841790 H13 H -0.172068230 0.629824500 0.642489890 H14 H 0.098136990 0.399000820 0.692564780 #END data_TH5_01779 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 20.1192 _cell_length_b 12.0391 _cell_length_c 23.441 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.274452370 0.357785940 0.131429040 C2 C 0.221574590 0.248593060 -0.037470350 C3 C 0.281178060 0.207756570 0.211165460 C4 C 0.310672690 0.109579470 0.230912880 C5 C 0.299230570 0.270078490 0.039769280 C6 C 0.359901680 0.056936930 0.198355470 C7 C 0.172346330 0.301238500 -0.004914470 C8 C 0.379685970 0.102414460 0.146015950 C9 C 0.335134080 0.431436100 0.120985370 C10 C 0.186839130 0.338444710 0.050343470 C11 C 0.365560820 0.260359640 0.071173800 C12 C 0.350315370 0.199334450 0.126843650 C13 C 0.403140470 0.595390190 0.126711940 C14 C 0.300998360 0.252073350 0.159460470 C15 C 0.344232130 0.539041210 0.140105980 C16 C 0.249912980 0.322816720 0.072384650 C17 C 0.285349730 0.233098490 -0.014804420 C18 C 0.442737840 0.433708360 0.074952670 C19 C 0.384451360 0.378700330 0.088367260 C20 C 0.452367570 0.542751470 0.094151340 C21 C 0.524773140 0.709280840 0.098535820 C22 C 0.470845930 0.766945690 0.134202830 C23 C 0.089999810 0.281577730 -0.083013070 C24 C 0.143926410 0.223896690 -0.118675330 C25 C 0.372163350 -0.092424550 0.270475320 C26 C 0.318231050 -0.034761290 0.306138510 N1 N 0.292523770 0.061411500 0.282711470 N2 N 0.387886070 -0.040565730 0.219643210 N3 N 0.414820390 0.703903290 0.144911900 N4 N 0.510179570 0.601935390 0.081835210 N5 N 0.109598890 0.314896320 -0.029165370 N6 N 0.204962070 0.212923980 -0.092232340 O1 O 0.477309030 0.860769040 0.151510030 O2 O 0.576168100 0.755055870 0.086137230 O3 O 0.034506720 0.296462140 -0.101049630 O4 O 0.133358890 0.190713230 -0.166420280 O5 O 0.398709260 -0.177098290 0.286032380 O6 O 0.299839070 -0.071399740 0.351405150 H1 H 0.236172570 0.398720420 0.156743430 H2 H 0.243115480 0.247853750 0.236698190 H3 H 0.417837790 0.061005970 0.121141910 H4 H 0.148372660 0.379095570 0.075190140 H5 H 0.403837300 0.219424970 0.045855780 H6 H 0.306437780 0.580544420 0.165337960 H7 H 0.323101130 0.192250170 -0.040363490 H8 H 0.481157390 0.393715540 0.049772900 H9 H 0.073536720 0.352775590 -0.006167820 H10 H 0.239997910 0.174761260 -0.116252260 H11 H 0.546180090 0.565008520 0.058362610 H12 H 0.379720130 0.743005340 0.168459500 H13 H 0.257030620 0.098472890 0.306691870 H14 H 0.423498050 -0.079527960 0.196605890 #END data_TH5_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 12.0333 _cell_length_b 17.4487 _cell_length_c 44.4475 _cell_angle_alpha 90.0 _cell_angle_beta 25.6165 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.780732580 0.029656460 0.678136300 C2 C -0.022141680 -0.023129910 0.863123520 C3 C 0.901119810 0.136801100 0.686973740 C4 C 0.893811850 0.162998690 0.718546450 C5 C 0.377714430 -0.029784690 0.792557010 C6 C 0.775399630 0.118597220 0.769786320 C7 C 0.096269350 0.021268840 0.811883460 C8 C 0.664164990 0.047953090 0.789508510 C9 C 0.904223960 -0.049278610 0.651679340 C10 C 0.357212360 0.040158950 0.750631050 C11 C 0.561582160 -0.052518300 0.772967290 C12 C 0.672229540 0.022530570 0.758083770 C13 C 1.200910670 -0.151977280 0.569376760 C14 C 0.790860440 0.067011600 0.706750260 C15 C 1.110525400 -0.077988450 0.585253830 C16 C 0.496338580 0.014695880 0.741224960 C17 C 0.120261840 -0.048688460 0.853166540 C18 C 0.873564940 -0.166840880 0.687787170 C19 C 0.785592450 -0.093761890 0.703012360 C20 C 1.082489080 -0.196381050 0.620617300 C21 C 1.382779070 -0.304313620 0.538178870 C22 C 1.512498930 -0.255672210 0.482047740 C23 C -0.310340820 0.030192090 0.882217470 C24 C -0.440063350 -0.018439740 0.938352610 C25 C 0.875909910 0.215471480 0.784358550 C26 C 1.005607860 0.264114350 0.728231140 N1 N 1.001961310 0.232903140 0.700549880 N2 N 0.772577300 0.146892560 0.799809300 N3 N 1.408140000 -0.183656280 0.503264750 N4 N 1.178732660 -0.269674130 0.602526320 N5 N -0.052738290 0.045454880 0.823976850 N6 N -0.282110750 -0.040557010 0.923232910 O1 O 1.692857410 -0.279104570 0.423616470 O2 O 1.455095440 -0.368263940 0.526507550 O3 O -0.426523390 0.053251750 0.888881510 O4 O -0.664328010 -0.035888620 0.991787920 O5 O 0.865653240 0.236094190 0.812760820 O6 O 1.103384250 0.325266920 0.709876650 H1 H 0.872802230 0.064180940 0.638294120 H2 H 0.993264960 0.171613340 0.647361170 H3 H 0.572971680 0.014024880 0.829228740 H4 H 0.447030910 0.074561310 0.711291860 H5 H 0.469495150 -0.087042980 0.812812380 H6 H 1.203563110 -0.044087630 0.545208870 H7 H 0.026757610 -0.083030570 0.893156240 H8 H 0.783256890 -0.201687220 0.727074340 H9 H 0.030127100 0.077557670 0.787440360 H10 H -0.370265800 -0.072573180 0.960703000 H11 H 1.095192010 -0.302418790 0.638982000 H12 H 1.495610820 -0.152273360 0.465717920 H13 H 1.088118970 0.265608720 0.663633460 H14 H 0.687744030 0.115467410 0.836890930 #END data_TH5_01781 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 22.8114 _cell_length_b 41.5535 _cell_length_c 12.3307 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.523305800 0.855083460 0.528247860 C2 C 0.528219770 0.935230720 0.749315870 C3 C 0.492568860 0.799370710 0.606167800 C4 C 0.449566400 0.780921820 0.658317720 C5 C 0.476941620 0.897333040 0.636420510 C6 C 0.396033640 0.794988940 0.687804050 C7 C 0.581752430 0.921164700 0.719827420 C8 C 0.385448120 0.827519800 0.665174370 C9 C 0.489418810 0.868460960 0.431264850 C10 C 0.582716060 0.895007730 0.648130540 C11 C 0.424232170 0.881118100 0.582819320 C12 C 0.428130830 0.845553410 0.613683550 C13 C 0.470303800 0.881133140 0.244232050 C14 C 0.481759890 0.831460690 0.584141950 C15 C 0.506711260 0.867708320 0.323796590 C16 C 0.530570890 0.883241010 0.606880660 C17 C 0.475592430 0.923155650 0.707137900 C18 C 0.399593940 0.895860210 0.382798930 C19 C 0.435790100 0.882554660 0.460804350 C20 C 0.416773110 0.895202270 0.273718190 C21 C 0.394561600 0.908919340 0.082310540 C22 C 0.453203160 0.893508250 0.050010210 C23 C 0.637115640 0.959575350 0.834799350 C24 C 0.578471530 0.974982480 0.867111130 C25 C 0.360350890 0.743555340 0.765672210 C26 C 0.418995880 0.728146040 0.733378740 N1 N 0.458217950 0.748486030 0.682422020 N2 N 0.354518140 0.775735890 0.739543020 N3 N 0.485638790 0.881012980 0.134778970 N4 N 0.381942770 0.908268090 0.191898840 N5 N 0.633028320 0.933956260 0.763744790 N6 N 0.529328970 0.961205860 0.820860360 O1 O 0.469514910 0.892476820 -0.043061790 O2 O 0.362014020 0.920721830 0.016146410 O3 O 0.683350210 0.969297310 0.869383400 O4 O 0.575847410 0.997537920 0.928625170 O5 O 0.322248830 0.728461830 0.810724030 O6 O 0.429755520 0.700215330 0.751535640 H1 H 0.564932100 0.844146060 0.505320390 H2 H 0.533860160 0.788248340 0.583680420 H3 H 0.343860470 0.838176460 0.688343580 H4 H 0.624392280 0.884292980 0.625826370 H5 H 0.382608210 0.892057350 0.605751180 H6 H 0.548062160 0.856875540 0.300109900 H7 H 0.434388370 0.934220020 0.730481930 H8 H 0.358067940 0.906809970 0.404763780 H9 H 0.672025370 0.924050450 0.743193410 H10 H 0.491009610 0.971613420 0.842904240 H11 H 0.343158700 0.918510410 0.211951050 H12 H 0.524170780 0.870939260 0.112247270 H13 H 0.496666000 0.737993900 0.661635400 H14 H 0.315647990 0.785559010 0.761331550 #END data_TH5_01782 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 14.4411 _cell_length_b 23.6537 _cell_length_c 16.6215 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.299553820 0.027710670 0.257493930 C2 C 0.408142580 0.118818830 0.054080080 C3 C 0.251227990 -0.077103630 0.234936330 C4 C 0.277845070 -0.131794740 0.212250440 C5 C 0.422250960 0.051584450 0.161960970 C6 C 0.369634060 -0.142639410 0.189560350 C7 C 0.316355460 0.129665250 0.076771110 C8 C 0.434901070 -0.098804080 0.189530040 C9 C 0.369159520 0.040958870 0.324165020 C10 C 0.277483120 0.101196300 0.142535060 C11 C 0.469429380 0.007640910 0.215500330 C12 C 0.408041250 -0.044950060 0.212001790 C13 C 0.421596370 0.071457460 0.454489040 C14 C 0.316086750 -0.034086060 0.234734470 C15 C 0.349255600 0.061500610 0.400121230 C16 C 0.330297220 0.062449370 0.184691980 C17 C 0.461158220 0.079492600 0.097129170 C18 C 0.532928620 0.039806440 0.354716080 C19 C 0.461115140 0.030096680 0.301433300 C20 C 0.513385720 0.060616740 0.431797760 C21 C 0.571730560 0.091539860 0.565071980 C22 C 0.471179500 0.103417320 0.589928280 C23 C 0.297523430 0.199486410 -0.033357950 C24 C 0.398071310 0.187600610 -0.058220080 C25 C 0.334504450 -0.243859390 0.165299060 C26 C 0.233951350 -0.231978400 0.190149040 N1 N 0.215239230 -0.176662070 0.211388930 N2 N 0.393046280 -0.197669790 0.167433710 N3 N 0.405352840 0.092134840 0.531761990 N4 N 0.583163000 0.071136760 0.487804300 N5 N 0.266176230 0.169117310 0.032235880 N6 N 0.443982480 0.148110110 -0.011715320 O1 O 0.451578120 0.121349760 0.655760230 O2 O 0.635897180 0.099567530 0.610200570 O3 O 0.249675630 0.233059000 -0.068915970 O4 O 0.433989090 0.211265500 -0.114497270 O5 O 0.360071150 -0.290386630 0.145354720 O6 O 0.175741270 -0.268605920 0.190900240 H1 H 0.228181540 0.036144660 0.275136400 H2 H 0.179997930 -0.069158780 0.252399950 H3 H 0.505778380 -0.107648940 0.171860420 H4 H 0.206363870 0.109900940 0.159601620 H5 H 0.540801250 -0.000789740 0.197853420 H6 H 0.278441500 0.070032990 0.418286840 H7 H 0.532148570 0.071407970 0.079068640 H8 H 0.604224780 0.031555770 0.337749960 H9 H 0.199801950 0.177396610 0.047910240 H10 H 0.510171630 0.140720600 -0.028816250 H11 H 0.649793940 0.063507950 0.472283640 H12 H 0.339416230 0.100169520 0.549009870 H13 H 0.148698260 -0.169476580 0.227613430 H14 H 0.459074830 -0.206148960 0.150896670 #END data_TH5_01783 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 13.8928 _cell_length_b 12.0971 _cell_length_c 39.5353 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.816728120 0.500118160 0.117377810 C2 C 0.922113350 0.801475060 0.161919950 C3 C 0.711637130 0.517017680 0.063123490 C4 C 0.704740840 0.552659560 0.029487640 C5 C 0.926414040 0.658014860 0.119817440 C6 C 0.783391650 0.604460940 0.013927440 C7 C 0.843465490 0.749672890 0.177480930 C8 C 0.869019670 0.620677610 0.031987090 C9 C 0.906298470 0.426840320 0.116149970 C10 C 0.806229640 0.651384240 0.164046940 C11 C 0.962288770 0.595988810 0.088580650 C12 C 0.875208210 0.585249980 0.065174990 C13 C 1.002361570 0.264149390 0.125328320 C14 C 0.796415870 0.533352930 0.080763090 C15 C 0.914592050 0.320280340 0.128480560 C16 C 0.847622530 0.606120270 0.135406010 C17 C 0.963612610 0.755044050 0.132908480 C18 C 1.071977960 0.423938860 0.097347730 C19 C 0.985093040 0.478736380 0.100562780 C20 C 1.081014440 0.315952540 0.109770370 C21 C 1.183710300 0.150676750 0.118499350 C22 C 1.097550440 0.093930090 0.135543520 C23 C 0.835365060 0.895112030 0.221612280 C24 C 0.921516300 0.951865620 0.204563820 C25 C 0.692565900 0.626816080 -0.039651190 C26 C 0.606404390 0.570077530 -0.022604670 N1 N 0.620977370 0.538244940 0.010571640 N2 N 0.773333570 0.638593020 -0.019570560 N3 N 1.014583970 0.156673870 0.137318060 N4 N 1.166947510 0.257026210 0.107181090 N5 N 0.804450940 0.798771940 0.206290810 N6 N 0.956807550 0.899114440 0.176148930 O1 O 1.102517090 0.001026780 0.146555630 O2 O 1.260451820 0.105042670 0.115306480 O3 O 0.797690530 0.932537790 0.246632160 O4 O 0.955609200 1.036581260 0.215377610 O5 O 0.689395640 0.658689670 -0.068565890 O6 O 0.531446390 0.554690290 -0.037316160 H1 H 0.755572300 0.459839910 0.129477810 H2 H 0.650331900 0.477003390 0.074932420 H3 H 0.929480260 0.660868140 0.019705880 H4 H 0.745325700 0.611946730 0.176286140 H5 H 1.023444860 0.636273010 0.076482680 H6 H 0.854147930 0.279429800 0.140566460 H7 H 1.024478270 0.795803600 0.121057380 H8 H 1.133306190 0.463291910 0.085346940 H9 H 0.747631250 0.762310530 0.217807350 H10 H 1.013572120 0.937473260 0.165189390 H11 H 1.224380460 0.293354170 0.096005620 H12 H 0.958424420 0.118189600 0.148616190 H13 H 0.563568110 0.500980420 0.021469970 H14 H 0.829519740 0.676131760 -0.031146830 #END data_TH5_01784 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 13.0045 _cell_length_b 20.3165 _cell_length_c 23.8369 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.519833140 0.315135850 0.133676210 C2 C 0.427237950 0.304841560 -0.039504450 C3 C 0.712392680 0.340106270 0.154489650 C4 C 0.795335790 0.383596550 0.148661870 C5 C 0.474113440 0.364853810 0.043639800 C6 C 0.782507520 0.443064130 0.119670450 C7 C 0.440062260 0.245374300 -0.010513230 C8 C 0.686723870 0.459102600 0.096475080 C9 C 0.438077290 0.359532810 0.159964930 C10 C 0.470126330 0.245841290 0.045935060 C11 C 0.496090900 0.425193130 0.080020680 C12 C 0.605271990 0.415895410 0.102420540 C13 C 0.307683850 0.392304100 0.225864210 C14 C 0.618122930 0.356320950 0.131465360 C15 C 0.379850070 0.346042860 0.207133140 C16 C 0.486963430 0.305279100 0.072683180 C17 C 0.444461440 0.364840720 -0.012078820 C18 C 0.354171100 0.465035870 0.149117740 C19 C 0.425222620 0.419107080 0.130920060 C20 C 0.294849890 0.451769570 0.196870970 C21 C 0.159853250 0.488335360 0.263444290 C22 C 0.173909710 0.423192440 0.295203950 C23 C 0.392321620 0.180731690 -0.094856790 C24 C 0.378282060 0.245876450 -0.126617510 C25 C 0.964582640 0.473953160 0.136024870 C26 C 0.978637520 0.408806220 0.167780000 N1 N 0.891958510 0.369646230 0.171046370 N2 N 0.867109550 0.484842450 0.114885290 N3 N 0.247038200 0.381167460 0.273155030 N4 N 0.222174260 0.496359960 0.216989370 N5 N 0.422099890 0.186854870 -0.039451890 N6 N 0.397248640 0.302050830 -0.095610380 O1 O 0.124271440 0.409982760 0.336493140 O2 O 0.098517810 0.529401450 0.278279940 O3 O 0.378192100 0.128075330 -0.117022340 O4 O 0.352468270 0.247493920 -0.175245510 O5 O 1.034169610 0.512665320 0.130107250 O6 O 1.059936900 0.393238910 0.188313820 H1 H 0.529806000 0.268894790 0.156218250 H2 H 0.723137960 0.294198360 0.177012900 H3 H 0.677610620 0.505261600 0.074111030 H4 H 0.479841230 0.199530590 0.067993800 H5 H 0.486115180 0.471431520 0.057475050 H6 H 0.389184700 0.300160630 0.229880610 H7 H 0.434313330 0.410598880 -0.034903970 H8 H 0.343635030 0.511218850 0.126976670 H9 H 0.431046020 0.143514740 -0.019065850 H10 H 0.387680960 0.344597870 -0.117096340 H11 H 0.212045590 0.539520290 0.196491020 H12 H 0.255436440 0.338440140 0.294526460 H13 H 0.902401070 0.326878720 0.192088730 H14 H 0.859022900 0.527965370 0.094062260 #END data_TH5_01785 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.9778 _cell_length_b 19.3735 _cell_length_c 22.2984 _cell_angle_alpha 90.0 _cell_angle_beta 35.265 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.239492980 0.843897780 0.649694110 C2 C -0.164648340 1.016342540 0.771725230 C3 C 0.447540050 0.847445340 0.666654030 C4 C 0.440161670 0.851009880 0.732348610 C5 C -0.085166540 0.910763820 0.791854490 C6 C 0.245207990 0.854554340 0.840243340 C7 C 0.030299720 1.012797400 0.663831160 C8 C 0.057429700 0.854540120 0.882555970 C9 C 0.098640560 0.781531850 0.693641450 C10 C 0.168048840 0.957786020 0.619926240 C11 C -0.121312260 0.850458250 0.849376650 C12 C 0.066147990 0.851011830 0.817155070 C13 C -0.000813310 0.672429500 0.690575710 C14 C 0.261453990 0.847459550 0.709065410 C15 C 0.146825310 0.725670280 0.638168320 C16 C 0.110136250 0.907212990 0.683765620 C17 C -0.222062310 0.964879500 0.835832020 C18 C -0.243291190 0.732765430 0.854066260 C19 C -0.096669430 0.785083560 0.801730910 C20 C -0.195772400 0.675975730 0.798468910 C21 C -0.307400180 0.563679330 0.800360100 C22 C -0.093833840 0.559795810 0.682167190 C23 C -0.042525050 1.121452410 0.638030570 C24 C -0.256077760 1.125339460 0.756226750 C25 C 0.420294450 0.858400890 0.869290850 C26 C 0.633859220 0.854523630 0.751095750 N1 N 0.622968640 0.851170280 0.693646040 N2 N 0.245318030 0.858037650 0.902652550 N3 N 0.039782620 0.614986120 0.638402510 N4 N -0.337885850 0.621857120 0.847407490 N5 N 0.080919190 1.065117750 0.603034170 N6 N -0.296728820 1.071982010 0.812038340 O1 O -0.047127570 0.511739880 0.631587710 O2 O -0.438601870 0.518853220 0.848250190 O3 O 0.012509400 1.164763490 0.580266460 O4 O -0.378948490 1.171893200 0.796936180 O5 O 0.407469500 0.861554260 0.928393430 O6 O 0.798963820 0.854453860 0.711724960 H1 H 0.391081080 0.841142560 0.565797840 H2 H 0.599277870 0.844715640 0.583239040 H3 H -0.092660590 0.857301680 0.966184590 H4 H 0.318596800 0.955529410 0.536312030 H5 H -0.272904620 0.853217880 0.933271950 H6 H 0.297288140 0.722422820 0.554632480 H7 H -0.373345530 0.968108820 0.919261580 H8 H -0.394669280 0.735008990 0.937572760 H9 H 0.221167090 1.063254590 0.524986990 H10 H -0.438031650 1.075241230 0.889820430 H11 H -0.479326550 0.623693020 0.925300580 H12 H 0.179904820 0.611704700 0.560467200 H13 H 0.764937360 0.848644870 0.615884800 H14 H 0.105723290 0.860623240 0.980720320 #END data_TH5_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 16.1019 _cell_length_b 10.8003 _cell_length_c 32.2831 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.583398910 0.920907140 0.600097250 C2 C 0.360857910 0.727860060 0.564139890 C3 C 0.574979530 1.160703310 0.606916350 C4 C 0.538225200 1.263036070 0.626302690 C5 C 0.446079610 0.833667610 0.614060030 C6 C 0.476949340 1.245283570 0.656571050 C7 C 0.422133940 0.745607900 0.533871950 C8 C 0.452362020 1.125180220 0.667483750 C9 C 0.614362150 0.846180810 0.637226210 C10 C 0.495803870 0.807854450 0.543878770 C11 C 0.469994080 0.888051060 0.656115110 C12 C 0.488956270 1.024700440 0.648194680 C13 C 0.711630290 0.731355040 0.678730110 C14 C 0.550344080 1.042485030 0.617872210 C15 C 0.693225630 0.798134500 0.642666620 C16 C 0.507465670 0.851450340 0.583737180 C17 C 0.373185570 0.772336830 0.604447890 C18 C 0.570609730 0.762598530 0.703232510 C19 C 0.552974870 0.828391820 0.667548800 C20 C 0.650353570 0.713594620 0.708997200 C21 C 0.747748740 0.594417840 0.753196570 C22 C 0.814873900 0.613869800 0.720039590 C23 C 0.337164380 0.637349330 0.481000720 C24 C 0.270034630 0.617916960 0.514157520 C25 C 0.461571910 1.471793040 0.666668570 C26 C 0.528692570 1.491240240 0.633508340 N1 N 0.560762880 1.384123080 0.616412870 N2 N 0.442062270 1.349734930 0.675046220 N3 N 0.790100960 0.680979310 0.685753200 N4 N 0.671397590 0.646570760 0.744384350 N5 N 0.407245590 0.699819950 0.494180520 N6 N 0.288548960 0.665430310 0.552814410 O1 O 0.884258330 0.573107100 0.723881630 O2 O 0.761214800 0.537468760 0.784665090 O3 O 0.328839930 0.600379510 0.445955550 O4 O 0.205778390 0.564771260 0.506734990 O5 O 0.428452760 1.557571450 0.684046540 O6 O 0.551488110 1.593221140 0.623256230 H1 H 0.631044670 0.934708040 0.576560940 H2 H 0.622359880 1.175460720 0.583525090 H3 H 0.404871260 1.112454290 0.690952760 H4 H 0.542844310 0.821109470 0.520217700 H5 H 0.422344810 0.874244570 0.679649280 H6 H 0.741108630 0.811354450 0.619427490 H7 H 0.325359510 0.758105290 0.627649270 H8 H 0.523622300 0.748319990 0.726853170 H9 H 0.450932610 0.711931140 0.471993300 H10 H 0.243734420 0.651917830 0.574341830 H11 H 0.627793950 0.632989400 0.766517160 H12 H 0.834994150 0.693035800 0.664169760 H13 H 0.604923030 1.398405170 0.594606340 H14 H 0.397730920 1.338379100 0.696958630 #END data_TH5_01787 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 23.7057 _cell_length_b 17.9409 _cell_length_c 12.3272 _cell_angle_alpha 90.0 _cell_angle_beta 128.321 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.726970610 0.769841640 0.463180960 C2 C 0.871900610 0.599460220 0.748559090 C3 C 0.648660800 0.837606030 0.514350290 C4 C 0.646480370 0.881512560 0.605700400 C5 C 0.838187550 0.727621270 0.681941770 C6 C 0.710604290 0.904500850 0.731686400 C7 C 0.807778710 0.576471430 0.622572630 C8 C 0.776975440 0.883604770 0.766455790 C9 C 0.774218330 0.816976340 0.444756330 C10 C 0.758653390 0.629577120 0.525864350 C11 C 0.845646260 0.812385490 0.696345840 C12 C 0.778637810 0.840260800 0.675697490 C13 C 0.808501330 0.880836180 0.322039240 C14 C 0.714397960 0.817232240 0.549482500 C15 C 0.759148070 0.837141300 0.320917950 C16 C 0.773948890 0.704591120 0.555728900 C17 C 0.886967980 0.675579620 0.777973640 C18 C 0.887465310 0.883135010 0.573017670 C19 C 0.838459650 0.840004140 0.570970020 C20 C 0.872627410 0.903820280 0.448024260 C21 C 0.910962330 0.970727540 0.327428120 C22 C 0.840716140 0.945547160 0.189417060 C23 C 0.839535980 0.443288850 0.685331390 C24 C 0.909776970 0.468472450 0.823351960 C25 C 0.643597150 0.971816630 0.795549200 C26 C 0.573351860 0.946628770 0.657541110 N1 N 0.581680380 0.903587810 0.575358260 N2 N 0.705896730 0.948118300 0.819411320 N3 N 0.795951440 0.902705080 0.200206950 N4 N 0.920174630 0.947226310 0.444259360 N5 N 0.794999420 0.500185030 0.597658100 N6 N 0.919214900 0.544717180 0.841705290 O1 O 0.826022000 0.962230120 0.079648640 O2 O 0.954784670 1.008399280 0.332637120 O3 O 0.824657060 0.378258660 0.656226810 O4 O 0.953413530 0.424423750 0.909243070 O5 O 0.643927200 1.009633950 0.876943440 O6 O 0.515157910 0.963454740 0.623961910 H1 H 0.677110590 0.751964920 0.365217870 H2 H 0.598709270 0.820108440 0.417080100 H3 H 0.826300880 0.901694930 0.864242010 H4 H 0.709170230 0.611190820 0.428646050 H5 H 0.895508040 0.830256480 0.794311460 H6 H 0.709664970 0.819642920 0.222826130 H7 H 0.936762790 0.692784940 0.875806430 H8 H 0.937264010 0.901220070 0.669978780 H9 H 0.748919630 0.482736130 0.507117580 H10 H 0.965741860 0.560471110 0.933127690 H11 H 0.966707540 0.964250200 0.534422960 H12 H 0.749873170 0.886525850 0.108415160 H13 H 0.534923950 0.887403700 0.484761180 H14 H 0.751751490 0.965143050 0.910764190 #END data_TH5_01788 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 12.2838 _cell_length_b 17.2887 _cell_length_c 26.8282 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.350052520 0.541206290 0.844346390 C2 C 0.504769040 0.628450650 0.976907730 C3 C 0.180522850 0.452678920 0.855841350 C4 C 0.074563590 0.444520700 0.874457890 C5 C 0.361970540 0.629091690 0.915557150 C6 C 0.024340600 0.506388870 0.899194030 C7 C 0.554994410 0.566584910 0.952171200 C8 C 0.080025450 0.576478910 0.905340820 C9 C 0.339022510 0.613232830 0.811687970 C10 C 0.508151890 0.535911880 0.908843970 C11 C 0.257105210 0.655707000 0.890126370 C12 C 0.184582940 0.584034480 0.886853270 C13 C 0.356574280 0.691478550 0.737985030 C14 C 0.234895860 0.522054980 0.862071540 C15 C 0.372836210 0.621085640 0.762779280 C16 C 0.412285070 0.567112880 0.890776490 C17 C 0.407647780 0.659712060 0.958343520 C18 C 0.272350070 0.744888620 0.812277830 C19 C 0.288712350 0.675214180 0.836469200 C20 C 0.306358530 0.753348540 0.762721790 C21 C 0.322088510 0.836893890 0.687907520 C22 C 0.377101270 0.769118840 0.660810030 C23 C 0.704552670 0.563039920 1.014246560 C24 C 0.649526760 0.630807710 1.041347460 C25 C -0.143264620 0.429355780 0.913132480 C26 C -0.088243800 0.361579570 0.886038460 N1 N 0.016151750 0.375859220 0.869193460 N2 N -0.081136750 0.495705390 0.917111480 N3 N 0.389100700 0.702463380 0.688700980 N4 N 0.291828910 0.822315820 0.736620540 N5 N 0.651513660 0.537297270 0.971959060 N6 N 0.554225820 0.657143790 1.019874560 O1 O 0.407506140 0.774166620 0.618143170 O2 O 0.306644450 0.898400730 0.667813070 O3 O 0.788246160 0.534572200 1.029073050 O4 O 0.687369130 0.658792940 1.078755750 O5 O -0.234389720 0.424554680 0.929699340 O6 O -0.133524790 0.300308920 0.880036780 H1 H 0.389107170 0.493100070 0.825112690 H2 H 0.218661680 0.404430140 0.836748480 H3 H 0.040409830 0.624013340 0.924547050 H4 H 0.547687720 0.488016360 0.889978820 H5 H 0.218057360 0.703813580 0.909362600 H6 H 0.411789820 0.573551380 0.743290890 H7 H 0.369428220 0.707602780 0.977774020 H8 H 0.233560030 0.793143070 0.831087760 H9 H 0.688730410 0.492620190 0.954500710 H10 H 0.518898130 0.701813820 1.038144340 H11 H 0.255678230 0.867511420 0.753994250 H12 H 0.425487250 0.658305060 0.670350330 H13 H 0.051363050 0.330664120 0.851419390 H14 H -0.118466520 0.539866490 0.935057820 #END data_TH5_01789 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 41.2285 _cell_length_b 41.2285 _cell_length_c 7.6763 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.141856980 0.700540260 0.175190270 C2 C -0.244539040 0.700612780 0.277175040 C3 C -0.106369420 0.742118160 0.344799380 C4 C -0.095579880 0.753631940 0.506473950 C5 C -0.189444270 0.687327050 0.351604820 C6 C -0.106330040 0.738915970 0.660642590 C7 C -0.233789390 0.715327660 0.123004490 C8 C -0.127881710 0.712671550 0.653298020 C9 C -0.132943780 0.664607260 0.185991230 C10 C -0.200623110 0.716001550 0.083297370 C11 C -0.161752940 0.673305130 0.460512080 C12 C -0.138410290 0.701462620 0.493183070 C13 C -0.109937730 0.613877020 0.092772650 C14 C -0.127640180 0.716204780 0.338735640 C15 C -0.116162020 0.646816310 0.062685820 C16 C -0.178675040 0.702069220 0.197157750 C17 C -0.222134260 0.686555090 0.391804880 C18 C -0.137676230 0.617367980 0.371170760 C19 C -0.143714370 0.649864180 0.340435620 C20 C -0.120689710 0.599160310 0.246934540 C21 C -0.097475880 0.546181700 0.158072670 C22 C -0.085698570 0.562302950 -0.010807930 C23 C -0.290077850 0.729704710 0.039048830 C24 C -0.301853600 0.713587550 0.207946790 C25 C -0.073793720 0.776812690 0.840760460 C26 C -0.062019380 0.792935110 0.671874810 N1 N -0.074149200 0.779671710 0.519923790 N2 N -0.094974040 0.751165390 0.818569780 N3 N -0.093132470 0.594843200 -0.027193970 N4 N -0.113961810 0.566334460 0.271438170 N5 N -0.256925910 0.729008570 0.012783510 N6 N -0.277749680 0.700501390 0.311424490 O1 O -0.070996500 0.547431880 -0.120890180 O2 O -0.092580600 0.517881480 0.188699890 O3 O -0.308626940 0.742061400 -0.062946110 O4 O -0.330212850 0.712520100 0.246675970 O5 O -0.065059190 0.786040580 0.982449490 O6 O -0.043477810 0.815597340 0.672859450 H1 H -0.133498730 0.711982750 0.055310940 H2 H -0.097899240 0.753681540 0.226227830 H3 H -0.136056210 0.701452780 0.773413190 H4 H -0.192555450 0.727454680 -0.036387410 H5 H -0.170113670 0.661863010 0.580387430 H6 H -0.107732860 0.657975180 -0.057082370 H7 H -0.230709830 0.675223980 0.510804160 H8 H -0.145893970 0.605742090 0.490078260 H9 H -0.249527950 0.739721240 -0.099044090 H10 H -0.285876580 0.689963900 0.422268220 H11 H -0.121572220 0.555371180 0.382148670 H12 H -0.085217710 0.605133910 -0.139144110 H13 H -0.066177470 0.790549910 0.409705770 H14 H -0.102525150 0.740787730 0.931012090 #END data_TH5_01790 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 20.7245 _cell_length_b 12.8827 _cell_length_c 13.8411 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.360333380 0.622754790 0.982973430 C2 C 0.454097840 0.899952830 0.880633230 C3 C 0.424546010 0.449520960 0.972061440 C4 C 0.479487570 0.393122930 0.999005550 C5 C 0.436949310 0.766082680 0.999031730 C6 C 0.526143750 0.438665920 1.058841710 C7 C 0.407440560 0.854413130 0.820798510 C8 C 0.517908150 0.540655350 1.091793750 C9 C 0.333401290 0.655657800 1.081121360 C10 C 0.375419700 0.764094210 0.850520540 C11 C 0.446680800 0.707043280 1.093712530 C12 C 0.463540890 0.595765270 1.064849840 C13 C 0.253598960 0.678905550 1.205449350 C14 C 0.416799740 0.550139190 1.004907110 C15 C 0.270508140 0.644406910 1.112837300 C16 C 0.390208780 0.720459040 0.939088020 C17 C 0.468784220 0.855224820 0.970256090 C18 C 0.363865700 0.735550060 1.232567810 C19 C 0.380141070 0.701286820 1.141064910 C20 C 0.300253490 0.724455060 1.265283270 C21 C 0.220181570 0.750538670 1.396240350 C22 C 0.169073010 0.700644540 1.330693520 C23 C 0.422923040 0.990286290 0.695963980 C24 C 0.474039270 1.040168640 0.761507510 C25 C 0.592954000 0.278959080 1.055534970 C26 C 0.541846360 0.229071470 0.989980420 N1 N 0.489658030 0.291488800 0.967914650 N2 N 0.580038100 0.379711780 1.083823840 N3 N 0.190916320 0.669426730 1.240949470 N4 N 0.281292770 0.757666650 1.356855280 N5 N 0.394368090 0.901539670 0.732255440 N6 N 0.484745270 0.989761340 0.848166740 O1 O 0.113799990 0.689738010 1.356284320 O2 O 0.207490190 0.781182360 1.476444670 O3 O 0.408936630 1.026515650 0.618299820 O4 O 0.502644840 1.117948760 0.738444540 O5 O 0.640920180 0.232908250 1.080275940 O6 O 0.547236040 0.141461070 0.960097340 H1 H 0.324054420 0.587344450 0.936445590 H2 H 0.388716530 0.413541840 0.925717080 H3 H 0.554314260 0.575187470 1.138084170 H4 H 0.339382500 0.729456280 0.803654980 H5 H 0.482960170 0.742460060 1.140235400 H6 H 0.234024780 0.609253420 1.067091340 H7 H 0.504979400 0.891097580 1.016031410 H8 H 0.399613770 0.770918690 1.279457240 H9 H 0.360786800 0.869542500 0.688265510 H10 H 0.518553300 1.023530620 0.890591860 H11 H 0.314454980 0.790708740 1.400889080 H12 H 0.156695260 0.636694850 1.198562240 H13 H 0.456386220 0.257565250 0.924653630 H14 H 0.614146810 0.411558820 1.126991020 #END data_TH5_01791 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.5007 _cell_length_b 10.7757 _cell_length_c 24.234 _cell_angle_alpha 90.0 _cell_angle_beta 43.5514 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.750100940 0.494491790 0.467620540 C2 C 1.088779040 0.549991450 0.376028500 C3 C 0.709539220 0.607693240 0.394690040 C4 C 0.742017980 0.625787210 0.323468370 C5 C 0.961498550 0.456656590 0.371279250 C6 C 0.837961020 0.560962520 0.254003010 C7 C 0.992836920 0.614812610 0.445494820 C8 C 0.901527630 0.477979240 0.255686060 C9 C 0.734328570 0.353709500 0.477714140 C10 C 0.880591370 0.600228270 0.477901440 C11 C 0.927665370 0.374519930 0.339059940 C12 C 0.868877440 0.460679930 0.326231570 C13 C 0.637911080 0.160151230 0.545271690 C14 C 0.772759480 0.525619940 0.395822900 C15 C 0.638550600 0.290167440 0.545942530 C16 C 0.865383320 0.521597110 0.440870030 C17 C 1.072580120 0.470513170 0.338893950 C18 C 0.830539330 0.160449810 0.406944360 C19 C 0.830446810 0.288766700 0.408124240 C20 C 0.733856770 0.095325750 0.475808760 C21 C 0.638957750 -0.107220300 0.542190570 C22 C 0.533855210 -0.036206800 0.618285130 C23 C 1.119540770 0.714033450 0.453651610 C24 C 1.224645150 0.643032250 0.377548710 C25 C 0.810785320 0.661207260 0.176164410 C26 C 0.705689150 0.732227610 0.252259570 N1 N 0.681308760 0.707414320 0.319055050 N2 N 0.867164470 0.581842260 0.184490710 N3 N 0.543614260 0.091597520 0.612391980 N4 N 0.729477750 -0.033979110 0.477832600 N5 N 1.013001400 0.692875860 0.480440020 N6 N 1.198852110 0.567300440 0.345878680 O1 O 0.448999920 -0.088984520 0.678763090 O2 O 0.641655050 -0.219158750 0.539269140 O3 O 1.129964010 0.783289960 0.487357840 O4 O 1.322635990 0.653147290 0.347845930 O5 O 0.841473680 0.674318790 0.113688150 O6 O 0.648825390 0.804518440 0.253178950 H1 H 0.675499720 0.544897470 0.521635550 H2 H 0.635124970 0.658332680 0.448131460 H3 H 0.975657100 0.428261840 0.201579020 H4 H 0.806908890 0.650840240 0.531696260 H5 H 1.002272100 0.324117660 0.285045500 H6 H 0.563833790 0.339458720 0.600025820 H7 H 1.147436330 0.420759820 0.285142770 H8 H 0.904368580 0.109377170 0.353483950 H9 H 0.944559860 0.740298420 0.530637270 H10 H 1.268978100 0.521110400 0.295744070 H11 H 0.798121110 -0.082074540 0.428118100 H12 H 0.473692970 0.137127610 0.663003520 H13 H 0.611832100 0.754904770 0.368735820 H14 H 0.936245910 0.535698800 0.133847180 #END data_TH5_01792 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 15.2025 _cell_length_b 11.663 _cell_length_c 22.4457 _cell_angle_alpha 90.0 _cell_angle_beta 61.0147 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.273201500 0.901970280 0.243789130 C2 C -0.004375440 0.712000480 0.334521470 C3 C 0.323092240 1.007956730 0.129744150 C4 C 0.298256280 1.090669220 0.095075420 C5 C 0.089890940 0.887777340 0.308409580 C6 C 0.208451900 1.152835080 0.129663050 C7 C 0.085427680 0.649833910 0.299936440 C8 C 0.143388340 1.132351000 0.198954820 C9 C 0.266948740 0.971293270 0.303519290 C10 C 0.177951230 0.707321260 0.269441110 C11 C 0.106998220 1.017020380 0.307801480 C12 C 0.168479120 1.050558260 0.232780610 C13 C 0.321295510 1.044678840 0.380519570 C14 C 0.258446830 0.988281680 0.198130780 C15 C 0.338799910 0.976590240 0.324396140 C16 C 0.179856430 0.825498910 0.273760560 C17 C -0.001753110 0.831721870 0.338650310 C18 C 0.159095240 1.100976100 0.393612070 C19 C 0.176980400 1.033568550 0.338171370 C20 C 0.231488810 1.106838430 0.415110340 C21 C 0.283309380 1.185401180 0.496093230 C22 C 0.381687220 1.117304740 0.458202010 C23 C -0.007536710 0.465733900 0.325246570 C24 C -0.105914400 0.533836660 0.363128300 C25 C 0.245269340 1.261258860 0.025049420 C26 C 0.343642750 1.193151920 -0.012841240 N1 N 0.360725110 1.113849910 0.026162280 N2 N 0.186761300 1.234272410 0.093162470 N3 N 0.391203730 1.053043240 0.403662570 N4 N 0.217232710 1.173452240 0.470671670 N5 N 0.079268850 0.530863660 0.297096970 N6 N -0.094691210 0.651287440 0.364097930 O1 O 0.445832590 1.120150480 0.475178200 O2 O 0.265503280 1.244994220 0.544629110 O3 O -0.006711690 0.362571750 0.320606230 O4 O -0.187050820 0.487414400 0.390040950 O5 O 0.221248580 1.333151620 -0.003049230 O6 O 0.401575660 1.208293910 -0.072509720 H1 H 0.343029660 0.853629430 0.216895950 H2 H 0.392795440 0.960307410 0.102495740 H3 H 0.074053110 1.180943790 0.225253940 H4 H 0.247034150 0.658388040 0.242786810 H5 H 0.037165880 1.065353300 0.334696290 H6 H 0.408570800 0.928809400 0.297973410 H7 H -0.071705580 0.879035510 0.365546220 H8 H 0.089824730 1.149430560 0.420744030 H9 H 0.143494920 0.484807800 0.272297500 H10 H -0.160165180 0.695018800 0.389244010 H11 H 0.152743190 1.218830360 0.496159070 H12 H 0.456413580 1.008634880 0.379196680 H13 H 0.425832640 1.069623990 0.000499660 H14 H 0.122173790 1.279840470 0.117454580 #END data_TH5_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,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.0758 _cell_length_b 19.625 _cell_length_c 30.9141 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.941944200 0.251055830 0.369498310 C2 C 1.225641700 0.263800660 0.285547000 C3 C 0.978600480 0.236026930 0.451914030 C4 C 1.026733780 0.262148420 0.489676480 C5 C 1.098829420 0.311440980 0.337372570 C6 C 1.084655240 0.324019760 0.488417230 C7 C 1.167719190 0.201930440 0.286804780 C8 C 1.094506830 0.359833130 0.449394040 C9 C 0.870057900 0.310793140 0.354721420 C10 C 1.074758870 0.194954630 0.313568070 C11 C 1.049141220 0.365561970 0.367167270 C12 C 1.046751520 0.333684650 0.412275210 C13 C 0.705309310 0.368033860 0.330379930 C14 C 0.988723440 0.271702150 0.413536950 C15 C 0.759417670 0.308231750 0.343284510 C16 C 1.040803600 0.249458450 0.338633510 C17 C 1.190665880 0.318763060 0.311050340 C18 C 0.875321280 0.432036750 0.340759870 C19 C 0.928084660 0.372776220 0.353458240 C20 C 0.763231690 0.429904310 0.329117650 C21 C 0.596122680 0.491802900 0.303973180 C22 C 0.532672260 0.424026000 0.305354460 C23 C 1.295709920 0.149932620 0.233435300 C24 C 1.359168820 0.217707950 0.232060400 C25 C 1.126574770 0.317057200 0.566838650 C26 C 1.063131500 0.249276750 0.568217310 N1 N 1.019010720 0.228240650 0.529193680 N2 N 1.131214170 0.348093080 0.526754450 N3 N 0.593911660 0.368279450 0.318527150 N4 N 0.706117440 0.488131380 0.316080360 N5 N 1.205441690 0.148611460 0.260896760 N6 N 1.317639470 0.268464060 0.258457340 O1 O 0.436098400 0.420132930 0.295570160 O2 O 0.552405040 0.544377120 0.293045580 O3 O 1.323257620 0.101451490 0.211942270 O4 O 1.439593650 0.225689740 0.209426080 O5 O 1.169197750 0.341188470 0.598667870 O6 O 1.052907230 0.216934080 0.601194260 H1 H 0.896906840 0.202946110 0.370476330 H2 H 0.933934820 0.188088860 0.453239560 H3 H 1.139521000 0.407683100 0.448769900 H4 H 1.030507080 0.146840080 0.314304080 H5 H 1.094183730 0.413669720 0.366186690 H6 H 0.713820670 0.260600420 0.344149590 H7 H 1.236086260 0.366439320 0.309836320 H8 H 0.919401630 0.480194310 0.339670060 H9 H 1.164450130 0.103618850 0.261460650 H10 H 1.360308230 0.312827530 0.257207470 H11 H 0.746851180 0.533189880 0.315009480 H12 H 0.550993950 0.323978770 0.319274240 H13 H 0.977449910 0.183492560 0.530606360 H14 H 1.173296310 0.392707290 0.526350050 #END data_TH5_01794 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 21.8949 _cell_length_b 12.0961 _cell_length_c 36.1151 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.448026830 0.177316220 0.823359450 C2 C 0.568535580 -0.096003380 0.845558980 C3 C 0.334510000 0.131747360 0.808370070 C4 C 0.279588570 0.083650170 0.820084230 C5 C 0.489187820 0.031308590 0.862990460 C6 C 0.275890660 0.033558430 0.855014440 C7 C 0.572235440 -0.045910330 0.810629480 C8 C 0.327110670 0.031508530 0.878266470 C9 C 0.461635790 0.257322200 0.855067170 C10 C 0.534078030 0.043379220 0.801918930 C11 C 0.441183800 0.084609830 0.888005340 C12 C 0.381137710 0.079169430 0.866486270 C13 C 0.487576290 0.430272090 0.883937310 C14 C 0.384841930 0.129353680 0.831493220 C15 C 0.476343900 0.368112930 0.851912720 C16 C 0.492893190 0.081490670 0.827997520 C17 C 0.526675330 -0.056860190 0.871816340 C18 C 0.468951180 0.267877090 0.921808830 C19 C 0.457933510 0.207139450 0.890060630 C20 C 0.483882730 0.380179600 0.918867350 C21 C 0.510441300 0.556108350 0.950260590 C22 C 0.514489600 0.610981540 0.911996140 C23 C 0.654208660 -0.174781450 0.791029480 C24 C 0.650151700 -0.229663820 0.829292700 C25 C 0.167229890 -0.015925490 0.844884440 C26 C 0.171282300 0.038940380 0.806618510 N1 N 0.227512470 0.083767270 0.797866220 N2 N 0.220349050 -0.013269040 0.865530400 N3 N 0.502571020 0.542190250 0.882314100 N4 N 0.495418290 0.445152220 0.949978790 N5 N 0.614535420 -0.087553350 0.785366560 N6 N 0.607372180 -0.184584000 0.853030700 O1 O 0.527217980 0.707470210 0.908331550 O2 O 0.519786300 0.606886090 0.978474540 O3 O 0.689678790 -0.206110370 0.767687420 O4 O 0.682236360 -0.306725190 0.837827180 O5 O 0.120752070 -0.058253970 0.855949360 O6 O 0.128182510 0.042312740 0.785801100 H1 H 0.450903870 0.216265480 0.796198670 H2 H 0.336887590 0.170316640 0.781278240 H3 H 0.323763480 -0.007480150 0.905253100 H4 H 0.537306210 0.081567680 0.774798940 H5 H 0.438310630 0.045655430 0.915165440 H6 H 0.479322580 0.407686460 0.825005770 H7 H 0.524178870 -0.096221710 0.898776130 H8 H 0.466212280 0.229895700 0.948981250 H9 H 0.617734150 -0.052218760 0.760028160 H10 H 0.605223560 -0.221602230 0.878139100 H11 H 0.492920100 0.410126920 0.975394250 H12 H 0.505414750 0.579508210 0.857280910 H13 H 0.229487850 0.119622530 0.772563930 H14 H 0.216980850 -0.049748290 0.890678120 #END data_TH5_01795 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 26.3971 _cell_length_b 9.83 _cell_length_c 22.7316 _cell_angle_alpha 90.0 _cell_angle_beta 128.2561 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.853380480 0.971367610 0.693383550 C2 C 0.882118230 1.402066510 0.691821230 C3 C 0.924330510 0.847582050 0.822236710 C4 C 0.943137400 0.836416410 0.894771100 C5 C 0.839982760 1.208617830 0.713709920 C6 C 0.916451990 0.923337140 0.917986610 C7 C 0.908801640 1.315148000 0.668603280 C8 C 0.870933440 1.021516870 0.868692920 C9 C 0.780066220 0.958473720 0.645313960 C10 C 0.900925530 1.174058260 0.668010150 C11 C 0.803993450 1.132234890 0.736348480 C12 C 0.852644950 1.031846160 0.797204150 C13 C 0.674144440 0.873518410 0.546370630 C14 C 0.879377630 0.944766460 0.773946200 C15 C 0.740898960 0.872888910 0.584653860 C16 C 0.866715690 1.121541720 0.690451780 C17 C 0.847528410 1.347990620 0.714469800 C18 C 0.687499130 1.046829090 0.631102460 C19 C 0.753331860 1.045555110 0.668569400 C20 C 0.647458140 0.960445160 0.569582280 C21 C 0.537029930 0.876933340 0.468687090 C22 C 0.566263380 0.781712350 0.443258070 C23 C 0.953470880 1.510485900 0.644938160 C24 C 0.924244940 1.605702490 0.670379440 C25 C 0.980939880 0.815747290 1.043624400 C26 C 1.010176520 0.720536220 1.018194550 N1 N 0.988257150 0.740262270 0.945658760 N2 N 0.936565040 0.908640600 0.990631180 N3 N 0.632507380 0.789311910 0.484897520 N4 N 0.580811850 0.957706130 0.529860370 N5 N 0.942835350 1.373366290 0.646544320 N6 N 0.891141260 1.541739670 0.691514180 O1 O 0.533367870 0.705855040 0.390544100 O2 O 0.479781440 0.880387950 0.437166700 O3 O 0.983557030 1.553193610 0.625017370 O4 O 0.929988870 1.727736260 0.671663340 O5 O 0.995928300 0.809296610 1.105644810 O6 O 1.049528020 0.634770900 1.059030950 H1 H 0.874130060 0.903783170 0.675330520 H2 H 0.945279850 0.779794290 0.804820670 H3 H 0.850571010 1.088304910 0.887221330 H4 H 0.921777430 1.107664900 0.649938550 H5 H 0.783245310 1.199828040 0.754399980 H6 H 0.761069580 0.805206550 0.566229860 H7 H 0.827064010 1.416167770 0.732339110 H8 H 0.666353520 1.113730190 0.648614690 H9 H 0.962380530 1.311880120 0.629629840 H10 H 0.872152350 1.605785840 0.708138420 H11 H 0.560839040 1.019910360 0.545968470 H12 H 0.651076080 0.725983040 0.467476230 H13 H 1.007957620 0.676789240 0.929698700 H14 H 0.917719680 0.970692430 1.008198360 #END data_TH5_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 7.9127 _cell_length_b 10.9422 _cell_length_c 35.1464 _cell_angle_alpha 90.0 _cell_angle_beta 83.2443 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.888431210 0.814794790 0.362456160 C2 C 0.910750370 1.207661110 0.366305550 C3 C 1.096756630 0.704170500 0.310802430 C4 C 1.265682030 0.681103400 0.295765580 C5 C 1.017276730 1.007761420 0.379093930 C6 C 1.399676600 0.734338600 0.312678640 C7 C 0.776753080 1.154427520 0.349393810 C8 C 1.364885820 0.810699350 0.344645410 C9 C 0.889322780 0.778087900 0.404396510 C10 C 0.763337290 1.026961380 0.347368360 C11 C 1.136416220 0.913319690 0.393757490 C12 C 1.197792910 0.832983300 0.359301610 C13 C 0.793781180 0.676847250 0.463798950 C14 C 1.063556240 0.779649860 0.342358440 C15 C 0.774954370 0.701274220 0.425388060 C16 C 0.883039740 0.954431320 0.362150800 C17 C 1.031475940 1.133486920 0.381211030 C18 C 1.043068180 0.807808690 0.459233220 C19 C 1.023555780 0.831422690 0.421340810 C20 C 0.927767590 0.730088480 0.480712990 C21 C 0.835569540 0.628213950 0.542733050 C22 C 0.688789550 0.569893970 0.524204820 C23 C 0.660654210 1.357989670 0.335427880 C24 C 0.807453910 1.416306010 0.353951100 C25 C 1.614293360 0.635279870 0.265436140 C26 C 1.467506830 0.576970610 0.246906680 N1 N 1.306174210 0.605761840 0.264008930 N2 N 1.565740280 0.708886960 0.296771200 N3 N 0.682089980 0.600114380 0.486235910 N4 N 0.941638300 0.703254610 0.519001320 N5 N 0.659565220 1.231712080 0.334938780 N6 N 0.919126850 1.334832630 0.367702050 O1 O 0.586932430 0.502489280 0.541763520 O2 O 0.856013600 0.609379010 0.575725570 O3 O 0.554193180 1.418799590 0.322282680 O4 O 0.823307920 1.525700440 0.356233890 O5 O 1.761416460 0.617645610 0.253307880 O6 O 1.492336180 0.510766750 0.219338460 H1 H 0.784238060 0.773403220 0.349305370 H2 H 0.993960600 0.662503880 0.297496180 H3 H 1.469542480 0.851456710 0.357522650 H4 H 0.659121350 0.986673830 0.334216720 H5 H 1.240603850 0.954720180 0.406907970 H6 H 0.670793640 0.659593340 0.412568110 H7 H 1.134710270 1.175617320 0.394245320 H8 H 1.146346680 0.848558670 0.472600030 H9 H 0.562092440 1.194593120 0.322643260 H10 H 1.015190820 1.374596390 0.379829090 H11 H 1.037765160 0.741025690 0.531608710 H12 H 0.584692330 0.561003160 0.474416140 H13 H 1.210751080 0.566680460 0.251482970 H14 H 1.663842240 0.746678970 0.308674510 #END data_TH5_01797 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 25.2283 _cell_length_b 11.7143 _cell_length_c 20.4575 _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 0.601397560 0.713062380 0.656544070 C2 C 0.571047780 1.056832180 0.720869330 C3 C 0.520219230 0.589989960 0.621928800 C4 C 0.476660780 0.576720810 0.580115760 C5 C 0.580619530 0.914129490 0.637149840 C6 C 0.466032860 0.659103200 0.532174950 C7 C 0.581677430 0.974452280 0.768809980 C8 C 0.498951220 0.754842310 0.525998420 C9 C 0.646889250 0.727748460 0.607910020 C10 C 0.591827750 0.861223730 0.750614240 C11 C 0.581728390 0.865530100 0.567819770 C12 C 0.541856190 0.767272430 0.567470570 C13 C 0.732306840 0.693192450 0.559554660 C14 C 0.552503930 0.684739950 0.615497160 C15 C 0.694549870 0.669419340 0.607909760 C16 C 0.591267120 0.831599860 0.685177120 C17 C 0.570558020 1.026074210 0.654680600 C18 C 0.673286390 0.834276820 0.511983060 C19 C 0.636243220 0.810282840 0.559883710 C20 C 0.721680890 0.775579950 0.511616560 C21 C 0.809226200 0.743807280 0.459525620 C22 C 0.820867230 0.653558220 0.512041160 C23 C 0.572320150 1.117697970 0.857349670 C24 C 0.560670810 1.207941080 0.804832270 C25 C 0.387348650 0.551632120 0.493473900 C26 C 0.398988760 0.461390030 0.545994720 N1 N 0.442866170 0.482860860 0.584516860 N2 N 0.422277650 0.642447200 0.491649750 N3 N 0.780961610 0.636882350 0.557316980 N4 N 0.760378260 0.796482650 0.464455160 N5 N 0.581759020 1.008849920 0.834054680 N6 N 0.561172660 1.168432810 0.741187070 O1 O 0.862076160 0.601225030 0.513353480 O2 O 0.840732870 0.766646630 0.417080250 O3 O 0.573106140 1.140880490 0.914840210 O4 O 0.551744960 1.306304280 0.818569430 O5 O 0.350210660 0.543240690 0.456572170 O6 O 0.371545420 0.377820410 0.552854470 H1 H 0.609662150 0.649006410 0.693822510 H2 H 0.528098320 0.525717960 0.658876010 H3 H 0.490374020 0.818118040 0.488725230 H4 H 0.600010330 0.798109390 0.788111390 H5 H 0.573463770 0.929592650 0.530545050 H6 H 0.703168810 0.605482900 0.644796750 H7 H 0.562287680 1.090504770 0.617954560 H8 H 0.665454220 0.897895750 0.474651940 H9 H 0.589374060 0.950306180 0.869227830 H10 H 0.553431600 1.228865460 0.707120700 H11 H 0.753270210 0.855743910 0.429515230 H12 H 0.789202740 0.577164210 0.591617430 H13 H 0.450033560 0.422662310 0.618908680 H14 H 0.414098560 0.701222790 0.456797250 #END data_TH5_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 42.7211 _cell_length_b 12.2029 _cell_length_c 12.7241 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.415020660 0.286176250 0.614437780 C2 C 0.320973630 0.229142470 0.505883850 C3 C 0.459298340 0.290624650 0.473998750 C4 C 0.471469410 0.339693850 0.383208210 C5 C 0.366052720 0.344102830 0.531862970 C6 C 0.455641200 0.427462400 0.336005930 C7 C 0.336801020 0.141375250 0.553088910 C8 C 0.427624970 0.466251150 0.379542850 C9 C 0.411364650 0.384697870 0.687609730 C10 C 0.367461260 0.155369780 0.589835470 C11 C 0.385726730 0.448610320 0.527079810 C12 C 0.415776580 0.417344550 0.469159560 C13 C 0.416575880 0.489433970 0.846805900 C14 C 0.431633730 0.329418790 0.516448370 C15 C 0.421863770 0.392733260 0.790135700 C16 C 0.381909070 0.256176390 0.579151090 C17 C 0.335788890 0.331000590 0.495375870 C18 C 0.390188200 0.568356390 0.695688370 C19 C 0.395506790 0.472624130 0.640323880 C20 C 0.400745840 0.577199760 0.799607070 C21 C 0.405379720 0.689270010 0.961487250 C22 C 0.422719850 0.593124870 1.013192770 C23 C 0.291072390 0.018774800 0.528540480 C24 C 0.273734860 0.114918810 0.476819690 C25 C 0.495957310 0.442139650 0.196437600 C26 C 0.513295160 0.345986790 0.248141260 N1 N 0.499258120 0.303773210 0.337219710 N2 N 0.468596620 0.473791370 0.245781010 N3 N 0.426665090 0.501816430 0.950334930 N4 N 0.395998840 0.671830380 0.858904760 N5 N 0.321162220 0.041514810 0.561902610 N6 N 0.290501450 0.211534020 0.470468620 O1 O 0.432167130 0.597620440 1.102506610 O2 O 0.400385730 0.773871480 1.007718320 O3 O 0.279099300 -0.070164820 0.539030570 O4 O 0.247318930 0.106075880 0.444208100 O5 O 0.505689260 0.486504390 0.118183000 O6 O 0.537470260 0.310235640 0.212956770 H1 H 0.427327480 0.217928880 0.651141950 H2 H 0.471734990 0.222731780 0.509927150 H3 H 0.415555560 0.534238760 0.342388310 H4 H 0.379506080 0.086897670 0.626254340 H5 H 0.373417830 0.516852820 0.490375220 H6 H 0.434142020 0.325274620 0.827405910 H7 H 0.323328340 0.398414290 0.458718140 H8 H 0.377957640 0.636777830 0.659884660 H9 H 0.332292880 -0.022623820 0.595823270 H10 H 0.278774170 0.274153460 0.436205070 H11 H 0.384603420 0.735904870 0.825874870 H12 H 0.438129040 0.439128340 0.985476740 H13 H 0.510949820 0.240449550 0.370413850 H14 H 0.457430460 0.537236830 0.210808760 #END data_TH5_01799 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.0035 _cell_length_b 13.1394 _cell_length_c 20.2068 _cell_angle_alpha 90.0 _cell_angle_beta 110.6398 _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 0.676399790 0.520586300 0.575597450 C2 C 0.828274520 0.820841260 0.619534960 C3 C 0.797503760 0.382094170 0.538115730 C4 C 0.903189710 0.325919340 0.555479860 C5 C 0.815155100 0.645568700 0.650378620 C6 C 0.995045920 0.341613290 0.620551290 C7 C 0.736416390 0.805149360 0.554465060 C8 C 0.981313690 0.413500490 0.668325520 C9 C 0.638339180 0.499000130 0.638888010 C10 C 0.683782510 0.708908690 0.537416550 C11 C 0.846399540 0.549632820 0.696026200 C12 C 0.876716070 0.468616620 0.650763380 C13 C 0.506786150 0.450779550 0.699884060 C14 C 0.784692870 0.452892800 0.585574920 C15 C 0.527187970 0.467244370 0.636587870 C16 C 0.723132880 0.629847540 0.585190420 C17 C 0.867597300 0.740310410 0.667628020 C18 C 0.710989040 0.498658680 0.766797690 C19 C 0.730359880 0.514725970 0.704077430 C20 C 0.598638840 0.466480070 0.764955450 C21 C 0.467341910 0.417499470 0.830873290 C22 C 0.366719990 0.400303790 0.759590330 C23 C 0.745622420 0.985089160 0.519632990 C24 C 0.846258310 1.002277010 0.590912770 C25 C 1.121502920 0.211488080 0.592566200 C26 C 1.020881530 0.194301880 0.521280530 N1 N 0.920694980 0.253649200 0.509569540 N2 N 1.098634010 0.284051340 0.635620970 N3 N 0.396445720 0.418761860 0.700548240 N4 N 0.574377230 0.449179990 0.826601340 N5 N 0.700125570 0.887415920 0.508235920 N6 N 0.878059610 0.917815600 0.634287420 O1 O 0.268778500 0.372610510 0.755833890 O2 O 0.453235480 0.404114720 0.886502870 O3 O 0.709302830 1.052541120 0.476844040 O4 O 0.893791210 1.084045000 0.607505360 O5 O 1.213837530 0.164628180 0.609415290 O6 O 1.029389470 0.133130960 0.478735800 H1 H 0.604974030 0.508385810 0.524999790 H2 H 0.726940900 0.369358580 0.487605750 H3 H 1.052966670 0.425065610 0.718558100 H4 H 0.612737580 0.697568110 0.486902220 H5 H 0.917825260 0.561841350 0.746622730 H6 H 0.455477800 0.454868410 0.586495950 H7 H 0.938763100 0.753266800 0.717858970 H8 H 0.781486860 0.510592160 0.817450580 H9 H 0.633875120 0.877245190 0.461044230 H10 H 0.944483560 0.930305270 0.681072300 H11 H 0.639836180 0.460193270 0.873995610 H12 H 0.329240820 0.407111750 0.653961840 H13 H 0.855154880 0.241485470 0.462375060 H14 H 1.165753670 0.294544330 0.682409870 #END data_TH5_01800 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.2772 _cell_length_b 21.0266 _cell_length_c 12.4263 _cell_angle_alpha 90.0 _cell_angle_beta 120.2539 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.384228240 0.305007800 0.530528260 C2 C 0.665281930 0.173570380 0.624542500 C3 C 0.386466900 0.411599190 0.425264400 C4 C 0.385533810 0.441949520 0.324376190 C5 C 0.484653280 0.223946310 0.478187340 C6 C 0.381805310 0.405795240 0.227650210 C7 C 0.669009260 0.209722380 0.721269060 C8 C 0.379009660 0.339253000 0.231713240 C9 C 0.275851600 0.262917250 0.464792110 C10 C 0.579799390 0.253237120 0.695931370 C11 C 0.377329010 0.238095870 0.351516950 C12 C 0.379960040 0.309684040 0.331634890 C13 C 0.093419710 0.217184950 0.422561400 C14 C 0.383692890 0.345903730 0.428534440 C15 C 0.187272610 0.258325310 0.492222670 C16 C 0.488388530 0.260164860 0.575088020 C17 C 0.572339560 0.180892560 0.502373280 C18 C 0.179816500 0.185974160 0.298680660 C19 C 0.272117850 0.226695590 0.367893970 C20 C 0.089694400 0.181027290 0.325841400 C21 C -0.098530480 0.132201530 0.277775440 C22 C -0.094447430 0.171809010 0.383731010 C23 C 0.855359890 0.159477310 0.876661480 C24 C 0.851282310 0.119877870 0.770698070 C25 C 0.383564010 0.503104790 0.115777910 C26 C 0.387657850 0.542710220 0.221742580 N1 N 0.388236790 0.508011730 0.316497760 N2 N 0.381016330 0.437976370 0.129127340 N3 N 0.001896200 0.210763050 0.446335440 N4 N -0.005317820 0.140718400 0.258977280 N5 N 0.763105050 0.200889690 0.841374340 N6 N 0.755879600 0.130854430 0.654004260 O1 O -0.170393140 0.168856790 0.409929100 O2 O -0.177887570 0.096260730 0.215687130 O3 O 0.933923980 0.154507910 0.983061440 O4 O 0.926456170 0.081922950 0.788814170 O5 O 0.382691780 0.527498920 0.027366370 O6 O 0.390208450 0.600100980 0.221620500 H1 H 0.387128920 0.333119020 0.605741830 H2 H 0.389357830 0.440028690 0.499659500 H3 H 0.376134330 0.311708460 0.156358850 H4 H 0.583519040 0.280992190 0.771481870 H5 H 0.374435930 0.209982040 0.276310070 H6 H 0.189316610 0.286104940 0.566900660 H7 H 0.570284000 0.152672380 0.428171000 H8 H 0.176094030 0.157773070 0.223615990 H9 H 0.766989100 0.226660720 0.912192820 H10 H 0.754383950 0.104415980 0.585120830 H11 H -0.009220260 0.114307070 0.188849080 H12 H 0.003381740 0.236567240 0.515907040 H13 H 0.390959460 0.534756470 0.385666050 H14 H 0.378340320 0.412505780 0.058590120 #END data_TH5_01801 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 13.3672 _cell_length_b 38.1023 _cell_length_c 11.2873 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.956453200 0.149088380 0.744421210 C2 C 0.805370350 0.053033090 0.653152090 C3 C 0.854213570 0.207083900 0.730839290 C4 C 0.771256740 0.226461200 0.769322930 C5 C 0.841402690 0.100737530 0.786052660 C6 C 0.705414350 0.212141430 0.853033340 C7 C 0.871214590 0.067351770 0.569443460 C8 C 0.722458210 0.178429090 0.898344720 C9 C 1.007679930 0.140118460 0.861653560 C10 C 0.922369110 0.098580150 0.594516920 C11 C 0.834597520 0.122586110 0.899344730 C12 C 0.804513010 0.159484320 0.859875540 C13 C 1.142882350 0.135158100 1.001293080 C14 C 0.870475520 0.173830260 0.776015610 C15 C 1.107632220 0.144820730 0.889021930 C16 C 0.907364150 0.115082620 0.702191770 C17 C 0.790610350 0.069926680 0.762026460 C18 C 0.975883880 0.116162940 1.056524950 C19 C 0.941719630 0.125771560 0.945514440 C20 C 1.077042400 0.120836100 1.085000890 C21 C 1.213320020 0.115056650 1.232858370 C22 C 1.285445590 0.130744620 1.141158550 C23 C 0.837171600 0.018844670 0.428544190 C24 C 0.765033760 0.003160580 0.520240540 C25 C 0.600043570 0.265717970 0.850025500 C26 C 0.672167090 0.281403560 0.758316820 N1 N 0.751405460 0.260084470 0.726628750 N2 N 0.623858610 0.232345110 0.888785380 N3 N 1.242887660 0.139339640 1.033423710 N4 N 1.115346300 0.111594500 1.195576680 N5 N 0.883613540 0.049664510 0.462310390 N6 N 0.756071330 0.021925650 0.624469030 O1 O 1.373060270 0.135173840 1.162363130 O2 O 1.240842510 0.106421970 1.330465410 O3 O 0.851876560 0.005064380 0.333823600 O4 O 0.719629410 -0.023684090 0.501909150 O5 O 0.527771950 0.281584580 0.885311620 O6 O 0.659978590 0.310337010 0.717187920 H1 H 1.007650990 0.160222130 0.679329320 H2 H 0.904727900 0.218411650 0.666010320 H3 H 0.671031230 0.167586370 0.963112390 H4 H 0.973171070 0.109445230 0.529103370 H5 H 0.783398720 0.111450080 0.964431050 H6 H 1.159222340 0.155884750 0.824865320 H7 H 0.739476510 0.058621600 0.826216400 H8 H 0.925539300 0.105052860 1.121965710 H9 H 0.930926740 0.059687980 0.400984660 H10 H 0.708281790 0.011270750 0.684038460 H11 H 1.068696750 0.101220890 1.256952230 H12 H 1.291330870 0.149646780 0.973897330 H13 H 0.798286500 0.270772040 0.666120540 H14 H 0.575651800 0.222353220 0.949187150 #END data_TH5_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 12.1975 _cell_length_b 50.6965 _cell_length_c 16.9239 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.908510880 0.577117400 0.806629020 C2 C 1.065675370 0.562633090 1.030233540 C3 C 0.924652390 0.540700940 0.698850460 C4 C 0.904202550 0.514510140 0.676881460 C5 C 0.919505670 0.556298390 0.936729380 C6 C 0.851931990 0.497322740 0.729710120 C7 C 1.117944270 0.579821070 0.977407080 C8 C 0.820059810 0.506307930 0.804563660 C9 C 0.794173750 0.586543560 0.830506450 C10 C 1.070428960 0.585237510 0.903792140 C11 C 0.811773740 0.545308500 0.904400780 C12 C 0.840562620 0.532187350 0.825768130 C13 C 0.636711400 0.615097280 0.833051520 C14 C 0.892925660 0.549405960 0.772843370 C15 C 0.742247780 0.609293720 0.805349490 C16 C 0.971870170 0.573516940 0.883806500 C17 C 0.965833060 0.550843220 1.009503580 C18 C 0.637656680 0.574903150 0.911067530 C19 C 0.741809650 0.569325660 0.883433010 C20 C 0.584443400 0.597911060 0.885884240 C21 C 0.419685950 0.626537230 0.890973040 C22 C 0.476944930 0.645364490 0.833099280 C23 C 1.271048080 0.587159840 1.071324600 C24 C 1.213793880 0.568328910 1.129191840 C25 C 0.861139530 0.460546330 0.633275850 C26 C 0.918407840 0.479373940 0.575406500 N1 N 0.934495360 0.504729710 0.603044440 N2 N 0.833242120 0.471435170 0.705380810 N3 N 0.580722220 0.637756690 0.809572140 N4 N 0.479473050 0.604464830 0.911919510 N5 N 1.217144520 0.591105430 1.000484810 N6 N 1.115888110 0.557811880 1.102819500 O1 O 0.433796050 0.665366700 0.810054610 O2 O 0.328827040 0.630851910 0.916132350 O3 O 1.357079480 0.597698180 1.087044060 O4 O 1.252131640 0.563176120 1.193117860 O5 O 0.842143400 0.437854550 0.616530650 O6 O 0.947134190 0.472367400 0.510451190 H1 H 0.949156110 0.590482200 0.765552630 H2 H 0.965164260 0.553845480 0.657512660 H3 H 0.779651080 0.492842210 0.845016820 H4 H 1.111566130 0.598571370 0.863328410 H5 H 0.771134610 0.531944130 0.945481590 H6 H 0.781984320 0.622729290 0.764462640 H7 H 0.926042000 0.537567820 1.050829910 H8 H 0.596471690 0.561730790 0.951978350 H9 H 1.255854130 0.603560270 0.962957360 H10 H 1.079110580 0.545440920 1.141584850 H11 H 0.440682780 0.592242820 0.950085370 H12 H 0.617426750 0.650357800 0.771441070 H13 H 0.972331630 0.516908940 0.564263380 H14 H 0.795574610 0.458791900 0.742893940 #END data_TH5_01803 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 12.0343 _cell_length_b 26.1697 _cell_length_c 23.165 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.700979630 0.838840920 0.060349410 C2 C 0.997046880 0.897984060 -0.019770270 C3 C 0.725700650 0.781693290 0.151404680 C4 C 0.765385720 0.777348810 0.208059920 C5 C 0.857587990 0.898165920 0.054617710 C6 C 0.817925180 0.819008310 0.234556460 C7 C 0.944506490 0.856326120 -0.046268090 C8 C 0.830837550 0.865055200 0.204424910 C9 C 0.626091240 0.885860570 0.064738180 C10 C 0.847865680 0.835546230 -0.022033690 C11 C 0.798216220 0.915941040 0.109386340 C12 C 0.791429100 0.869013230 0.148521900 C13 C 0.460113520 0.936019390 0.053034560 C14 C 0.738792650 0.827278740 0.121977910 C15 C 0.517532790 0.889894730 0.045687340 C16 C 0.804953910 0.856431890 0.028072870 C17 C 0.953002660 0.918908310 0.030990090 C18 C 0.622667800 0.973258530 0.098701560 C19 C 0.678726540 0.927596250 0.091280690 C20 C 0.512654480 0.977680070 0.079527240 C21 C 0.344025780 1.031329730 0.068709610 C22 C 0.286470760 0.985692800 0.039686110 C23 C 1.085785820 0.854196190 -0.124193420 C24 C 1.143348430 0.899828480 -0.095162800 C25 C 0.847825490 0.769486290 0.324521860 C26 C 0.790278380 0.723848600 0.295494180 N1 N 0.754350190 0.732279980 0.239640820 N2 N 0.856128060 0.812979550 0.290968070 N3 N 0.350611540 0.942123330 0.034624980 N4 N 0.452393000 1.022826960 0.085943370 N5 N 0.991214230 0.836732700 -0.096704130 N6 N 1.092986470 0.917432450 -0.045377260 O1 O 0.191831530 0.988015520 0.022605110 O2 O 0.297329890 1.071669790 0.075817490 O3 O 1.121171040 0.835133080 -0.167944520 O4 O 1.226697990 0.918778840 -0.114723580 O5 O 0.883136810 0.767223560 0.373233840 O6 O 0.777655180 0.683561720 0.320020030 H1 H 0.660127360 0.806448130 0.039745040 H2 H 0.685148560 0.749214970 0.131290330 H3 H 0.871632970 0.897073480 0.225332130 H4 H 0.807838400 0.803296480 -0.042887520 H5 H 0.839074230 0.948334080 0.129987140 H6 H 0.476095960 0.857875500 0.025125060 H7 H 0.994315070 0.951157100 0.051158220 H8 H 0.662576810 1.005739430 0.119155040 H9 H 0.954193090 0.806650520 -0.116332660 H10 H 1.131852040 0.947513180 -0.026732820 H11 H 0.489232140 1.053243070 0.104999440 H12 H 0.311572410 0.912372150 0.015412060 H13 H 0.716600930 0.701862670 0.221074190 H14 H 0.894248130 0.842731000 0.310672390 #END data_TH5_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 13.9549 _cell_length_b 19.9528 _cell_length_c 33.2255 _cell_angle_alpha 90.0 _cell_angle_beta 50.5249 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.454812320 1.345858830 0.080851240 C2 C 0.267368730 1.199508720 0.204200450 C3 C 0.319743880 1.438638800 0.083531400 C4 C 0.237328220 1.492273570 0.110757070 C5 C 0.352981560 1.309250690 0.170039530 C6 C 0.201097760 1.511635480 0.159250290 C7 C 0.303602300 1.180145630 0.155707390 C8 C 0.247241930 1.477381650 0.180569200 C9 C 0.564188660 1.367274700 0.077987040 C10 C 0.364920990 1.225780880 0.114187660 C11 C 0.387759690 1.381691360 0.170598730 C12 C 0.328540580 1.424500990 0.153437980 C13 C 0.777283780 1.389823770 0.037976070 C14 C 0.364838480 1.405104960 0.104856610 C15 C 0.687949430 1.368772900 0.033901660 C16 C 0.389278070 1.289853280 0.121459100 C17 C 0.292416610 1.264527610 0.211226490 C18 C 0.615455100 1.407509620 0.130938200 C19 C 0.527893910 1.386669370 0.126568220 C20 C 0.741055490 1.409181210 0.086469500 C21 C 0.959008550 1.433337360 0.047496220 C22 C 0.998695550 1.412129780 -0.005625910 C23 C 0.217074260 1.066114200 0.188647060 C24 C 0.177370980 1.087327870 0.241771470 C25 C 0.067938020 1.602380200 0.167609060 C26 C 0.107619530 1.581166420 0.114488470 N1 N 0.189119050 1.527753860 0.091031660 N2 N 0.118933590 1.565260010 0.184969970 N3 N 0.903223810 1.392273030 -0.005225260 N4 N 0.833044370 1.429768860 0.088714280 N5 N 0.276791000 1.114973740 0.150473320 N6 N 0.206611520 1.152480620 0.244409470 O1 O 1.105939700 1.412886090 -0.044802290 O2 O 1.033186260 1.451773070 0.052574640 O3 O 0.197184330 1.010571420 0.181072500 O4 O 0.124389750 1.049461660 0.278458040 O5 O -0.002889030 1.648293150 0.192240030 O6 O 0.069842680 1.609400960 0.094865150 H1 H 0.482984560 1.330801810 0.043144550 H2 H 0.347206460 1.424053160 0.046018730 H3 H 0.218606350 1.492770520 0.218135540 H4 H 0.392571450 1.210286850 0.076806650 H5 H 0.359584480 1.396743310 0.208306840 H6 H 0.716975300 1.353891800 -0.003822020 H7 H 0.263977950 1.279010160 0.248922620 H8 H 0.588391460 1.422597120 0.168293270 H9 H 0.302394950 1.100263980 0.115680350 H10 H 0.179876230 1.165738700 0.279654670 H11 H 0.808294980 1.443900050 0.123467030 H12 H 0.930798980 1.378438860 -0.040508740 H13 H 0.214422390 1.514343150 0.056055720 H14 H 0.091921040 1.579818640 0.220028130 #END data_TH5_01805 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.45 _cell_length_b 24.4473 _cell_length_c 16.5801 _cell_angle_alpha 90.0 _cell_angle_beta 103.4006 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.482542430 0.606282120 0.240500120 C2 C 0.309476210 0.554718160 0.458953040 C3 C 0.607449180 0.531511210 0.156003500 C4 C 0.573722540 0.482727050 0.110647170 C5 C 0.264068740 0.563868270 0.311144310 C6 C 0.401956380 0.456761460 0.099520400 C7 C 0.481237970 0.580685200 0.470080650 C8 C 0.263739730 0.479551930 0.133740400 C9 C 0.322493310 0.642179220 0.195471080 C10 C 0.544397160 0.598307070 0.401125400 C11 C 0.164651770 0.558227250 0.219908740 C12 C 0.298191840 0.527710050 0.178421090 C13 C 0.173466400 0.722313440 0.126620600 C14 C 0.470267240 0.553723140 0.189566530 C15 C 0.334505300 0.694890300 0.166900300 C16 C 0.436142920 0.589881060 0.322291740 C17 C 0.200684270 0.546345720 0.378858290 C18 C -0.009205750 0.642935630 0.144642890 C19 C 0.150415060 0.616167660 0.184326660 C20 C 0.001699050 0.696349780 0.115498700 C21 C -0.159948910 0.777731560 0.044001130 C22 C 0.028214250 0.806174330 0.056187370 C23 C 0.536064010 0.572479660 0.622961380 C24 C 0.347910660 0.544028860 0.610771130 C25 C 0.500576530 0.382356260 0.017672520 C26 C 0.688744850 0.410798340 0.029867190 N1 N 0.707186120 0.458604600 0.075524950 N2 N 0.374453630 0.408305010 0.053971890 N3 N 0.177839590 0.775460980 0.096636330 N4 N -0.154900420 0.725166090 0.075094430 N5 N 0.584856330 0.588161880 0.550860130 N6 N 0.252124100 0.537864680 0.529304920 O1 O 0.043230050 0.852139220 0.031962950 O2 O -0.301688950 0.799996820 0.009611420 O3 O 0.633684610 0.580437370 0.690946770 O4 O 0.288785600 0.528277410 0.668599700 O5 O 0.466316110 0.340288750 -0.020964240 O6 O 0.811261010 0.392424040 0.001397490 H1 H 0.616102330 0.626472800 0.249153960 H2 H 0.740889120 0.551285580 0.164251350 H3 H 0.131253340 0.459124210 0.124764960 H4 H 0.677571510 0.618364510 0.410420270 H5 H 0.031093270 0.538036530 0.211261520 H6 H 0.466786880 0.715358070 0.175192990 H7 H 0.067925990 0.526204230 0.370925630 H8 H -0.142858110 0.623206110 0.135717650 H9 H 0.709187430 0.606855160 0.559873860 H10 H 0.128390450 0.519050730 0.522246240 H11 H -0.279925550 0.706947290 0.066602940 H12 H 0.300890490 0.794742950 0.104217140 H13 H 0.831920120 0.476880270 0.083047630 H14 H 0.251105840 0.389082450 0.045415780 #END data_TH5_01806 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.8473 _cell_length_b 26.4039 _cell_length_c 23.455 _cell_angle_alpha 90.0 _cell_angle_beta 148.5844 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.548325460 0.099830580 0.698645770 C2 C 0.704984640 0.110812490 0.568549100 C3 C 0.450642670 0.010147940 0.709062940 C4 C 0.552124640 -0.039265060 0.750490360 C5 C 0.853274620 0.091136420 0.712080460 C6 C 0.826710850 -0.053423590 0.818797990 C7 C 0.430403720 0.124972720 0.500242680 C8 C 1.000097830 -0.018184500 0.845746770 C9 C 0.793260370 0.131453750 0.803201700 C10 C 0.367608520 0.122144260 0.538393340 C11 C 1.056506290 0.073627450 0.825062970 C12 C 0.898254620 0.030503850 0.804498920 C13 C 1.012827250 0.195738730 0.932338250 C14 C 0.623174480 0.044688250 0.736069610 C15 C 0.764804200 0.170402940 0.833065630 C16 C 0.578195290 0.105321030 0.643649880 C17 C 0.917072130 0.093809440 0.675081420 C18 C 1.314256050 0.142075770 0.969746130 C19 C 1.068343380 0.117271080 0.871631520 C20 C 1.287411430 0.181582940 1.000642580 C21 C 1.526586380 0.247178950 1.136954290 C22 C 1.225790210 0.262687210 1.062127930 C23 C 0.264718350 0.145928020 0.349103930 C24 C 0.565506460 0.130411400 0.423928470 C25 C 0.766288430 -0.140627880 0.836832570 C26 C 0.465480080 -0.125118800 0.761997040 N1 N 0.386996970 -0.075548340 0.725815110 N2 N 0.918904750 -0.102975890 0.858134580 N3 N 0.996293830 0.235244780 0.966323880 N4 N 1.528203820 0.207824070 1.098637610 N5 N 0.226054280 0.141660670 0.394884270 N6 N 0.757961680 0.114234740 0.527205900 O1 O 1.193841450 0.296513760 1.085896810 O2 O 1.745236140 0.268079320 1.223070090 O3 O 0.076431150 0.160771280 0.256878660 O4 O 0.627802700 0.132321340 0.394037330 O5 O 0.861201200 -0.182821380 0.874082120 O6 O 0.309765820 -0.154392590 0.736889210 H1 H 0.334814460 0.110840800 0.645530360 H2 H 0.237759730 0.020722250 0.656254580 H3 H 1.212325490 -0.029531770 0.898688410 H4 H 0.154366490 0.133194820 0.484854140 H5 H 1.270011410 0.062618480 0.878172250 H6 H 0.553255350 0.181657100 0.780784720 H7 H 1.128950910 0.082940640 0.727298780 H8 H 1.527823520 0.131414060 1.023214470 H9 H 0.026794160 0.152018590 0.344610120 H10 H 0.955264860 0.104137580 0.575582800 H11 H 1.727945680 0.198026320 1.148820730 H12 H 0.799459020 0.245895820 0.917850590 H13 H 0.188219080 -0.065882640 0.676569760 H14 H 1.116714460 -0.113757740 0.907553730 #END data_TH5_01807 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 21.0633 _cell_length_b 21.0633 _cell_length_c 42.338 _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 0.325218830 0.497631850 -0.091767450 C2 C 0.158600270 0.441252100 -0.039977710 C3 C 0.346825190 0.618725900 -0.097620770 C4 C 0.358234920 0.676950150 -0.082651540 C5 C 0.265953020 0.479754890 -0.042904190 C6 C 0.360742840 0.680207470 -0.049604590 C7 C 0.156092540 0.437992440 -0.073024280 C8 C 0.351841740 0.625244480 -0.031492340 C9 C 0.377320770 0.455841010 -0.077646050 C10 C 0.208966380 0.455775500 -0.091056290 C11 C 0.329859570 0.503659700 -0.030606840 C12 C 0.340602210 0.567974640 -0.046458090 C13 C 0.464503470 0.382077590 -0.077454740 C14 C 0.338091040 0.564711230 -0.079564800 C15 C 0.419289130 0.417644370 -0.094076630 C16 C 0.263440390 0.476490880 -0.076010510 C17 C 0.213984910 0.462296980 -0.024927030 C18 C 0.424303790 0.424156180 -0.027948800 C19 C 0.379832010 0.459102140 -0.044539210 C20 C 0.467008910 0.385331100 -0.044407810 C21 C 0.556995570 0.309456610 -0.042664190 C22 C 0.554249460 0.305890780 -0.078865620 C23 C 0.045322290 0.398138280 -0.071554140 C24 C 0.048067370 0.401714710 -0.035352510 C25 C 0.381605020 0.796056900 -0.051239500 C26 C 0.378852600 0.792489430 -0.087441120 N1 N 0.367350520 0.732807580 -0.099729590 N2 N 0.372207650 0.739118050 -0.035713230 N3 N 0.507901700 0.342839140 -0.092857140 N4 N 0.512753420 0.349139900 -0.028840150 N5 N 0.100031920 0.416781580 -0.086997260 N6 N 0.104891550 0.423090590 -0.022981620 O1 O 0.590211960 0.273008850 -0.093876610 O2 O 0.595252980 0.279554280 -0.027515950 O3 O -0.001507450 0.380248940 -0.085375920 O4 O 0.003522240 0.386812540 -0.019013860 O5 O 0.391298500 0.845317860 -0.037485140 O6 O 0.386246460 0.838779350 -0.103847610 H1 H 0.323267650 0.495097670 -0.117463770 H2 H 0.344978520 0.616720610 -0.123216950 H3 H 0.353874650 0.628283380 -0.005924880 H4 H 0.206529760 0.453076850 -0.116624480 H5 H 0.331806130 0.506191690 -0.004910380 H6 H 0.417750970 0.414786180 -0.119657860 H7 H 0.215432370 0.464640150 0.000668440 H8 H 0.426643860 0.426334510 -0.002366040 H9 H 0.097511700 0.414170160 -0.110841760 H10 H 0.105992090 0.425191910 0.000902020 H11 H 0.515142690 0.351002710 -0.004974850 H12 H 0.506667090 0.339997100 -0.116720210 H13 H 0.365663350 0.731201080 -0.123614330 H14 H 0.374150110 0.742215460 -0.011869660 #END data_TH5_01808 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 19.4606 _cell_length_b 13.9111 _cell_length_c 13.208 _cell_angle_alpha 107.7603 _cell_angle_beta 86.0032 _cell_angle_gamma 141.5024 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.868221610 0.122931460 0.312709030 C2 C 1.062530090 0.099716830 0.401397030 C3 C 0.912099360 0.233184740 0.159574730 C4 C 0.915759480 0.212939020 0.049551240 C5 C 0.911706790 -0.006083920 0.280571620 C6 C 0.884348720 0.079093540 -0.022534950 C7 C 1.093938750 0.233558210 0.473485180 C8 C 0.849248540 -0.034642720 0.015327840 C9 C 0.744134160 -0.050002460 0.297284040 C10 C 1.033626500 0.247267280 0.448675560 C11 C 0.810090040 -0.124778330 0.179298960 C12 C 0.845890410 -0.013728150 0.124045000 C13 C 0.554906030 -0.248498980 0.323158900 C14 C 0.877355710 0.120357300 0.196260840 C15 C 0.666029070 -0.081478470 0.346157100 C16 C 0.943173800 0.128001520 0.352788530 C17 C 0.970773460 -0.020563580 0.304421930 C18 C 0.603177730 -0.349307440 0.201921060 C19 C 0.712667230 -0.184090750 0.225070720 C20 C 0.523497050 -0.382344480 0.251079290 C21 C 0.326973740 -0.593211710 0.274366480 C22 C 0.361382290 -0.446589490 0.353329750 C23 C 1.250858830 0.348859240 0.601416750 C24 C 1.216458310 0.202247960 0.522440800 C25 C 0.922497880 0.168290840 -0.177124360 C26 C 0.956915980 0.314921350 -0.098154030 N1 N 0.950138790 0.323061330 0.008357610 N2 N 0.889294080 0.063786830 -0.131282950 N3 N 0.472892540 -0.287204550 0.370195570 N4 N 0.412050230 -0.546483200 0.230569710 N5 N 1.185753650 0.350303490 0.569004230 N6 N 1.124904590 0.091026960 0.429365110 O1 O 0.295186770 -0.469947750 0.397262170 O2 O 0.232106360 -0.738721840 0.252498720 O3 O 1.329354800 0.454891620 0.685725890 O4 O 1.266303000 0.186145920 0.540945690 O5 O 0.924563060 0.146705750 -0.272423600 O6 O 0.987667490 0.415509800 -0.127656940 H1 H 0.892646640 0.227005940 0.368763580 H2 H 0.936587930 0.337218750 0.214701070 H3 H 0.825112650 -0.137824030 -0.041149540 H4 H 1.058637670 0.351365820 0.505034390 H5 H 0.785671180 -0.228848820 0.123250230 H6 H 0.689472110 0.021219500 0.402074150 H7 H 0.947151260 -0.123689200 0.249176640 H8 H 0.577993550 -0.453831560 0.146244190 H9 H 1.209429360 0.447650140 0.621863290 H10 H 1.103222500 -0.004923110 0.378104190 H11 H 0.388112620 -0.644452990 0.178686280 H12 H 0.494322870 -0.191864610 0.422425150 H13 H 0.973093050 0.420344800 0.059445910 H14 H 0.866870380 -0.032248390 -0.184310640 #END data_TH5_01809 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.481 _cell_length_b 11.7673 _cell_length_c 14.282 _cell_angle_alpha 114.3662 _cell_angle_beta 126.6106 _cell_angle_gamma 90.7808 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.648270960 0.163582300 0.347202550 C2 C 0.747377590 -0.167596390 0.391357410 C3 C 0.422551940 0.109421400 0.116600070 C4 C 0.284541590 0.050535900 0.023415060 C5 C 0.629838720 -0.015179660 0.387647710 C6 C 0.223416290 -0.012211050 0.050261430 C7 C 0.808506520 -0.104847900 0.364516180 C8 C 0.300237420 -0.016141700 0.170318480 C9 C 0.678278190 0.258087040 0.480200660 C10 C 0.779862230 0.003440310 0.349194200 C11 C 0.535146530 0.047454520 0.396888160 C12 C 0.436387850 0.042220400 0.261733250 C13 C 0.773833650 0.464969920 0.687980890 C14 C 0.497623460 0.105083130 0.234839650 C15 C 0.756214490 0.392028790 0.569783260 C16 C 0.691075540 0.047680440 0.360754620 C17 C 0.657539970 -0.122123550 0.402908990 C18 C 0.633914350 0.266469340 0.623513160 C19 C 0.617046620 0.195226090 0.507098990 C20 C 0.712716640 0.402222070 0.714833060 C21 C 0.808338570 0.612535970 0.930253420 C22 C 0.875293480 0.681272390 0.900840490 C23 C 0.932547290 -0.259001240 0.367114190 C24 C 0.865572820 -0.327748660 0.396505580 C25 C 0.000917540 -0.071408930 -0.166434230 C26 C 0.067878800 -0.002681260 -0.195848500 N1 N 0.204270470 0.052065080 -0.097278200 N2 N 0.085861970 -0.069486450 -0.045275110 N3 N 0.851353530 0.600172600 0.781616490 N4 N 0.732964620 0.478618980 0.833635650 N5 N 0.897214880 -0.153402350 0.353847420 N6 N 0.778809120 -0.274947050 0.405854440 O1 O 0.943877340 0.797983390 0.977014410 O2 O 0.821122620 0.671987410 1.030918390 O3 O 1.010471980 -0.295241540 0.356489530 O4 O 0.887686580 -0.421274380 0.410350850 O5 O -0.117642510 -0.123278860 -0.244205610 O6 O 0.005107440 0.002696460 -0.298132820 H1 H 0.695803240 0.212371760 0.326329560 H2 H 0.468888630 0.157747100 0.094847040 H3 H 0.251938560 -0.064967930 0.190124720 H4 H 0.827720750 0.051309310 0.328428540 H5 H 0.487620290 -0.001341100 0.417762380 H6 H 0.803966000 0.441555230 0.549953170 H7 H 0.610765270 -0.171396970 0.423710540 H8 H 0.587044720 0.218847440 0.645256930 H9 H 0.942140220 -0.109094360 0.334495310 H10 H 0.735439170 -0.321270710 0.425257830 H11 H 0.689458560 0.434680110 0.854400460 H12 H 0.896129920 0.646853990 0.763607800 H13 H 0.246999980 0.096997590 -0.118076500 H14 H 0.040308120 -0.115163730 -0.027294050 #END data_TH5_01810 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.4169 _cell_length_b 11.3626 _cell_length_c 43.5311 _cell_angle_alpha 90.0 _cell_angle_beta 145.3565 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.328397960 0.293137390 0.155386870 C2 C 0.005010170 0.292442100 -0.004356540 C3 C 0.189971870 0.408602290 0.169407270 C4 C 0.040560370 0.422736080 0.155215310 C5 C 0.066422080 0.226128690 0.061578300 C6 C -0.117841840 0.348551310 0.116519470 C7 C 0.163414390 0.366623370 0.034339090 C8 C -0.127000720 0.260157860 0.091974000 C9 C 0.378605880 0.163359950 0.171561290 C10 C 0.273737770 0.370353340 0.086971730 C11 C 0.035240050 0.155842500 0.083771320 C12 C 0.021085660 0.246821740 0.106216320 C13 C 0.579103010 -0.004621490 0.227211780 C14 C 0.179775910 0.321139070 0.144982910 C15 C 0.557213730 0.117178600 0.218501180 C16 C 0.225110060 0.300446090 0.100343610 C17 C -0.043241320 0.221907940 0.009538480 C18 C 0.240252450 -0.031269490 0.141067830 C19 C 0.219918660 0.089039890 0.132794700 C20 C 0.420704350 -0.078807510 0.188514670 C21 C 0.619952760 -0.255426960 0.244068850 C22 C 0.793472620 -0.174159730 0.286458990 C23 C 0.107550160 0.438430680 -0.031811290 C24 C -0.065988120 0.357174970 -0.074202810 C25 C -0.268781030 0.449826580 0.125243960 C26 C -0.095264000 0.531099160 0.167630650 N1 N 0.043670210 0.509482420 0.178591940 N2 N -0.263178080 0.365778350 0.103632240 N3 N 0.755904490 -0.055708250 0.273814220 N4 N 0.449062910 -0.199418080 0.198851020 N5 N 0.206164780 0.435252720 0.018741780 N6 N -0.100675250 0.291546210 -0.056215430 O1 O 0.951149700 -0.211776460 0.327817840 O2 O 0.633064570 -0.360745300 0.250116510 O3 O 0.153664530 0.500455980 -0.042227640 O4 O -0.164466680 0.351514580 -0.119938340 O5 O -0.400290050 0.459272480 0.111940850 O6 O -0.082218160 0.608264140 0.189637420 H1 H 0.451567780 0.350820960 0.185475000 H2 H 0.311954490 0.466494580 0.199410470 H3 H -0.250263300 0.203201050 0.062065830 H4 H 0.396073120 0.428086270 0.116622050 H5 H -0.087931660 0.098161210 0.053680360 H6 H 0.680755510 0.173833750 0.248713380 H7 H -0.166142930 0.164784570 -0.020719720 H8 H 0.118558140 -0.089470630 0.111367870 H9 H 0.320151990 0.489256040 0.046249480 H10 H -0.215475150 0.238417950 -0.084595530 H11 H 0.336006750 -0.254103000 0.171276890 H12 H 0.871621100 -0.003249740 0.302125880 H13 H 0.157122450 0.563738980 0.206597420 H14 H -0.378491120 0.312884620 0.075755520 #END data_TH5_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 23.4343 _cell_length_b 29.2074 _cell_length_c 12.0738 _cell_angle_alpha 90.0 _cell_angle_beta 85.352 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.279113850 0.373018370 0.495992760 C2 C 0.196957050 0.315011650 0.795607850 C3 C 0.222836450 0.371356730 0.318831890 C4 C 0.173798930 0.384535060 0.267780370 C5 C 0.210485310 0.375056060 0.659659290 C6 C 0.131254740 0.410600290 0.326725830 C7 C 0.239502170 0.288947040 0.736665870 C8 C 0.137702770 0.423513180 0.436785190 C9 C 0.301205310 0.419055720 0.534942040 C10 C 0.267637550 0.306164500 0.638584370 C11 C 0.200376590 0.421257350 0.605085440 C12 C 0.186234520 0.410358950 0.486537860 C13 C 0.369759850 0.478822150 0.558812900 C14 C 0.228856160 0.384247410 0.427485080 C15 C 0.356466070 0.435651750 0.517298030 C16 C 0.253106380 0.348943960 0.600609100 C17 C 0.182501710 0.358322530 0.756534190 C18 C 0.271336450 0.487807200 0.635259940 C19 C 0.258584870 0.445167600 0.593997830 C20 C 0.327217140 0.504886150 0.617764910 C21 C 0.395887860 0.567713210 0.645117860 C22 C 0.442492040 0.539160480 0.580541910 C23 C 0.227557590 0.225838510 0.874054420 C24 C 0.180946710 0.254389860 0.938618530 C25 C 0.072503860 0.412104880 0.164875140 C26 C 0.119107340 0.383548290 0.100305690 N1 N 0.165601620 0.372452480 0.158485630 N2 N 0.083187150 0.422943590 0.272670950 N3 N 0.424763290 0.497153590 0.543366380 N4 N 0.342352050 0.547642710 0.657569050 N5 N 0.252500730 0.246046900 0.778581400 N6 N 0.170088790 0.296539110 0.892765140 O1 O 0.491099830 0.552695040 0.563779730 O2 O 0.405666890 0.605038490 0.682137110 O3 O 0.241208370 0.188402920 0.905057890 O4 O 0.155759770 0.240738930 1.023404420 O5 O 0.029662120 0.424097180 0.123791100 O6 O 0.115090010 0.371745060 0.005430110 H1 H 0.312195390 0.352750290 0.450161090 H2 H 0.255517760 0.351181970 0.272465400 H3 H 0.104515000 0.443690820 0.481679790 H4 H 0.300508390 0.285710330 0.593581160 H5 H 0.167294760 0.441522900 0.650923660 H6 H 0.389714600 0.415750350 0.471772330 H7 H 0.149506220 0.378223740 0.802791540 H8 H 0.238719580 0.508258270 0.681006430 H9 H 0.283136190 0.226828440 0.736919850 H10 H 0.139274440 0.314963900 0.936226470 H11 H 0.312084610 0.566861460 0.700293530 H12 H 0.455940400 0.478726340 0.500960270 H13 H 0.195955310 0.353625800 0.114865920 H14 H 0.052098630 0.441766450 0.314178420 #END data_TH5_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 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.9488 _cell_length_b 22.5115 _cell_length_c 15.6353 _cell_angle_alpha 90.0 _cell_angle_beta 102.833 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.162764870 0.948391590 0.389881090 C2 C 0.057906040 0.930245950 0.579178820 C3 C 0.198881550 1.054414250 0.363445220 C4 C 0.230433200 1.104521570 0.398808840 C5 C 0.148774150 0.942800360 0.539912540 C6 C 0.257908250 1.105744190 0.487853600 C7 C 0.030430960 0.929021140 0.490135150 C8 C 0.253858950 1.056861630 0.541628260 C9 C 0.206927320 0.898793290 0.415336580 C10 C 0.062484480 0.934739610 0.425724840 C11 C 0.213612790 0.950653990 0.554678140 C12 C 0.222629230 1.007588130 0.506191220 C13 C 0.262464910 0.813168500 0.394339270 C14 C 0.195105460 1.006362850 0.416985100 C15 C 0.220722330 0.855733450 0.360399080 C16 C 0.121249390 0.941574820 0.450707850 C17 C 0.117464660 0.937189220 0.603909490 C18 C 0.275696480 0.858175120 0.538581300 C19 C 0.234450780 0.900016470 0.504543120 C20 C 0.289937240 0.814388160 0.483384800 C21 C 0.348473790 0.726190720 0.465906870 C22 C 0.318377540 0.724853360 0.368361980 C23 C -0.064519070 0.916009600 0.526442600 C24 C -0.034421440 0.917356830 0.623987970 C25 C 0.295594790 1.206988530 0.473291000 C26 C 0.265493050 1.205650990 0.375747390 N1 N 0.235603190 1.154135960 0.347753440 N2 N 0.288825340 1.156505110 0.520245340 N3 N 0.277973790 0.768819690 0.341838500 N4 N 0.331190220 0.771181080 0.514333960 N5 N -0.028888660 0.922029510 0.468529350 N6 N 0.024334630 0.924396820 0.641018590 O1 O 0.329468790 0.687851890 0.318758370 O2 O 0.384645500 0.690310070 0.497565130 O3 O -0.115720330 0.910092480 0.502555450 O4 O -0.060548120 0.912569540 0.681368510 O5 O 0.323140540 1.249333500 0.506162220 O6 O 0.267955040 1.246884050 0.327353350 H1 H 0.141399940 0.947439890 0.320642920 H2 H 0.177776980 1.053918850 0.294430540 H3 H 0.275289250 1.058260840 0.610474560 H4 H 0.040796900 0.933735690 0.356976280 H5 H 0.234973710 0.951604640 0.623918050 H6 H 0.199711260 0.854395090 0.291370960 H7 H 0.138315080 0.938076790 0.673020750 H8 H 0.297217950 0.858724650 0.607415690 H9 H -0.049330190 0.921059240 0.404487980 H10 H 0.043574620 0.925200200 0.705580430 H11 H 0.351398960 0.771495930 0.578496140 H12 H 0.258499900 0.767368740 0.277397470 H13 H 0.215989350 1.153907340 0.283333470 H14 H 0.308898490 1.158040210 0.584426840 #END data_TH5_01813 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 16.3056 _cell_length_b 16.3056 _cell_length_c 54.568 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.258806700 0.492422980 0.046583090 C2 C 0.266737270 0.488159790 0.125433530 C3 C 0.136789060 0.418131370 0.025302450 C4 C 0.051721530 0.411975270 0.022160090 C5 C 0.214409720 0.538735680 0.087089290 C6 C -0.000854570 0.465193560 0.034818900 C7 C 0.319315230 0.434943840 0.112775060 C8 C 0.031581690 0.524621710 0.050633810 C9 C 0.274104500 0.582655930 0.040513000 C10 C 0.319269830 0.433782960 0.087098720 C11 C 0.161503780 0.590914860 0.070011250 C12 C 0.115614300 0.530272540 0.053629140 C13 C 0.338327720 0.698264450 0.020979520 C14 C 0.168285490 0.476959140 0.040947080 C15 C 0.332233600 0.613357540 0.024498580 C16 C 0.267081220 0.485422180 0.074407890 C17 C 0.214057840 0.540274210 0.112429520 C18 C 0.227034460 0.719850040 0.049830950 C19 C 0.221435510 0.635971130 0.053195330 C20 C 0.285756040 0.751483370 0.033639460 C21 C 0.349488000 0.873138340 0.014095430 C22 C 0.407080000 0.814839440 0.000227680 C23 C 0.375727610 0.380333330 0.151707270 C24 C 0.318124320 0.438624700 0.165574360 C25 C -0.123467920 0.400683820 0.016051760 C26 C -0.065872950 0.342380930 0.002186050 N1 N 0.016785690 0.353784320 0.006619670 N2 N -0.085061730 0.456874060 0.031141730 N3 N 0.395820610 0.732409220 0.005054770 N4 N 0.293983320 0.835502380 0.029579730 N5 N 0.370680360 0.384174790 0.126453980 N6 N 0.268835210 0.487266190 0.150975100 O1 O 0.458424910 0.839740470 -0.013867830 O2 O 0.352842820 0.946607320 0.011549970 O3 O 0.421987410 0.334558090 0.162255770 O4 O 0.316385860 0.441406480 0.187675850 O5 O -0.197053830 0.397269910 0.013834450 O6 O -0.091474730 0.290387170 -0.011581390 H1 H 0.299689900 0.451042140 0.036740480 H2 H 0.176952340 0.376637220 0.015416080 H3 H -0.009654730 0.565517520 0.060346820 H4 H 0.360209960 0.392352980 0.077476370 H5 H 0.120623370 0.632293920 0.079855580 H6 H 0.373225800 0.572692210 0.014608420 H7 H 0.173600140 0.581239180 0.122405390 H8 H 0.186634800 0.761579290 0.059541490 H9 H 0.408997430 0.345413970 0.117566610 H10 H 0.231210480 0.525359470 0.160369810 H11 H 0.256442920 0.874699490 0.038591420 H12 H 0.434214470 0.694744250 -0.004215530 H13 H 0.053979580 0.314914470 -0.002643370 H14 H -0.123801880 0.494871130 0.040158960 #END data_TH5_01814 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 21.7878 _cell_length_b 10.7729 _cell_length_c 23.2587 _cell_angle_alpha 90.0 _cell_angle_beta 141.012 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.063418090 0.137576300 0.633669230 C2 C 0.010952080 0.531012170 0.605393780 C3 C 0.167401460 0.056905930 0.623529820 C4 C 0.256656350 0.059693380 0.659181190 C5 C 0.112548580 0.350725920 0.691095780 C6 C 0.332767330 0.135119240 0.734595610 C7 C -0.065159890 0.455587600 0.529980720 C8 C 0.319702000 0.207839180 0.774435580 C9 C 0.095746750 0.104633420 0.718229160 C10 C -0.052062740 0.326893870 0.535411650 C11 C 0.204277160 0.277169610 0.773239500 C12 C 0.231374150 0.204536300 0.738814700 C13 C 0.095839140 -0.006251560 0.808064200 C14 C 0.155126270 0.128972150 0.663265110 C15 C 0.057734100 0.011942210 0.725054670 C16 C 0.036299980 0.275165060 0.615545780 C17 C 0.100243460 0.477825320 0.686320690 C18 C 0.210026400 0.162878770 0.875958370 C19 C 0.171993020 0.180198380 0.793779400 C20 C 0.171945110 0.069179050 0.883476820 C21 C 0.175609940 -0.041596110 0.979607840 C22 C 0.092236710 -0.124224180 0.896995550 C23 C -0.173453730 0.637891090 0.438117560 C24 C -0.090071890 0.720518280 0.520727900 C25 C 0.440974340 0.067266530 0.733898090 C26 C 0.357594870 -0.015352040 0.651279870 N1 N 0.272863250 -0.011093050 0.621715320 N2 N 0.420300170 0.135018380 0.767802100 N3 N 0.060190020 -0.098322810 0.818622330 N4 N 0.207616330 0.047801020 0.964706900 N5 N -0.152731430 0.512456770 0.450862310 N6 N -0.005295590 0.658563020 0.596949900 O1 O 0.057518000 -0.205867720 0.900790620 O2 O 0.210361580 -0.054415890 1.052232050 O3 O -0.251407360 0.680231840 0.367263850 O4 O -0.098553520 0.831699180 0.518695570 O5 O 0.518878420 0.072205930 0.766523820 O6 O 0.366028980 -0.079235580 0.615067410 H1 H 0.004234560 0.078929470 0.575028440 H2 H 0.108951610 -0.001803860 0.565133840 H3 H 0.379086760 0.265909120 0.832793980 H4 H -0.111448640 0.269338150 0.476637820 H5 H 0.263455900 0.335824400 0.831876710 H6 H -0.001180260 -0.046960190 0.667090220 H7 H 0.158693340 0.537043180 0.744305660 H8 H 0.268939940 0.220761050 0.934748810 H9 H -0.208367930 0.459182660 0.395838580 H10 H 0.048997500 0.714222580 0.650841320 H11 H 0.262578440 0.101532500 1.019761370 H12 H 0.005226510 -0.153522980 0.764757260 H13 H 0.218568690 -0.066005590 0.567220050 H14 H 0.475934360 0.189028900 0.822231560 #END data_TH5_01815 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 23.3747 _cell_length_b 25.4108 _cell_length_c 11.8123 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.628626280 0.725022880 0.578821380 C2 C 0.760593120 0.798841270 0.380263920 C3 C 0.523664120 0.734142300 0.507935220 C4 C 0.483923170 0.724863310 0.421396330 C5 C 0.692824100 0.729529540 0.415650070 C6 C 0.501121380 0.699581720 0.321559110 C7 C 0.743396920 0.824122050 0.480102040 C8 C 0.558078690 0.683554170 0.308155030 C9 C 0.652388500 0.669822260 0.599662660 C10 C 0.700609040 0.801839220 0.547962190 C11 C 0.660455940 0.678234190 0.394050780 C12 C 0.597023250 0.692869040 0.393987280 C13 C 0.680539280 0.593834420 0.707574130 C14 C 0.579793690 0.718195390 0.494005900 C15 C 0.657743260 0.644792440 0.703084790 C16 C 0.675595740 0.754856560 0.515667300 C17 C 0.735021200 0.751249550 0.348178170 C18 C 0.692163350 0.594204970 0.503310880 C19 C 0.669619890 0.644495380 0.499645600 C20 C 0.697741250 0.568554000 0.607738780 C21 C 0.727556860 0.489043130 0.714295870 C22 C 0.708714760 0.516737500 0.823661640 C23 C 0.812456430 0.896744850 0.448312230 C24 C 0.831290770 0.869052870 0.338936520 C25 C 0.403108810 0.705285970 0.242028370 C26 C 0.384269970 0.732984780 0.351392650 N1 N 0.426842820 0.740135440 0.431095040 N2 N 0.460157900 0.691162460 0.237695890 N3 N 0.686863310 0.566842040 0.809571660 N4 N 0.720188150 0.517870900 0.616175740 N5 N 0.769995510 0.871393470 0.508744110 N6 N 0.803310440 0.822418990 0.315349760 O1 O 0.712840910 0.495940850 0.915186100 O2 O 0.747370950 0.445170780 0.714704730 O3 O 0.833470160 0.937765540 0.478787300 O4 O 0.867990790 0.887005750 0.278280550 O5 O 0.370150500 0.696614530 0.165585640 O6 O 0.335617620 0.747395080 0.366060670 H1 H 0.615254920 0.744681650 0.656452330 H2 H 0.509909150 0.753742190 0.584887450 H3 H 0.570950330 0.664015350 0.230535390 H4 H 0.687608160 0.821729570 0.625082690 H5 H 0.673830650 0.658578300 0.316418700 H6 H 0.644556580 0.664012570 0.780865600 H7 H 0.748647270 0.731997500 0.270731260 H8 H 0.705609890 0.574285840 0.426524520 H9 H 0.758027870 0.890106880 0.580608800 H10 H 0.816175260 0.804621730 0.243016630 H11 H 0.732794210 0.499110420 0.544796650 H12 H 0.674631670 0.584595970 0.882382780 H13 H 0.413789860 0.758443590 0.502702760 H14 H 0.471941410 0.672951930 0.165117480 #END data_TH5_01816 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 17.1525 _cell_length_b 12.1543 _cell_length_c 19.6806 _cell_angle_alpha 90.0 _cell_angle_beta 105.435 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.886060040 0.200910400 0.669665400 C2 C 0.940930370 -0.099149100 0.575677340 C3 C 0.872514340 0.379851830 0.594776100 C4 C 0.832415210 0.435677330 0.533075270 C5 C 0.849540980 0.043707430 0.589975970 C6 C 0.769322980 0.384096270 0.483096580 C7 C 1.004021820 -0.047571450 0.625657310 C8 C 0.746265660 0.276634900 0.494765390 C9 C 0.815719630 0.167862900 0.699437840 C10 C 0.989549620 0.050303710 0.657905660 C11 C 0.769294740 0.105447100 0.577168990 C12 C 0.786166930 0.222133030 0.555803210 C13 C 0.741254440 0.148740200 0.786499660 C14 C 0.849372110 0.273808180 0.605872910 C15 C 0.810351850 0.184178290 0.767591310 C16 C 0.912746790 0.095379950 0.640045050 C17 C 0.863297540 -0.052909380 0.557892260 C18 C 0.684106210 0.080952400 0.667585860 C19 C 0.752514260 0.116184740 0.649369710 C20 C 0.678164620 0.097152370 0.736522970 C21 C 0.598451960 0.075038620 0.823921720 C22 C 0.667565440 0.131547320 0.878669710 C23 C 1.101173420 -0.192425100 0.613269240 C24 C 1.032060020 -0.248921860 0.558512570 C25 C 0.748907790 0.548521510 0.405709410 C26 C 0.818027290 0.605023240 0.460456650 N1 N 0.853343820 0.542624130 0.519294200 N2 N 0.731126630 0.442704580 0.422477930 N3 N 0.732774490 0.163160210 0.854452020 N4 N 0.610561370 0.063222950 0.757640180 N5 N 1.080280180 -0.096466100 0.641742180 N6 N 0.958062220 -0.196384080 0.544929020 O1 O 0.664684460 0.146967210 0.938549810 O2 O 0.537986170 0.043398450 0.838187370 O3 O 1.168832790 -0.229726340 0.629985060 O4 O 1.042141200 -0.333284420 0.529602740 O5 O 0.712943750 0.593883200 0.351924840 O6 O 0.839654820 0.697454530 0.452280690 H1 H 0.935119700 0.241015650 0.708527970 H2 H 0.921274860 0.420527550 0.633131070 H3 H 0.697348870 0.237450970 0.455740700 H4 H 1.038810990 0.089574270 0.696527930 H5 H 0.720239030 0.065335000 0.538306190 H6 H 0.858847810 0.224025120 0.806679810 H7 H 0.814877710 -0.093497670 0.519138310 H8 H 0.634925820 0.040928380 0.629299560 H9 H 1.126444260 -0.060168230 0.677742010 H10 H 0.913105960 -0.234573010 0.508740170 H11 H 0.564507030 0.025847980 0.722126860 H12 H 0.777843280 0.200279600 0.891120580 H13 H 0.898800830 0.580939510 0.554898080 H14 H 0.685455580 0.406529340 0.385902800 #END data_TH5_01817 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 26.6133 _cell_length_b 12.3991 _cell_length_c 21.4853 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.866859010 0.001128120 0.457041810 C2 C 0.924062320 -0.280674370 0.550226220 C3 C 0.800855220 -0.028400730 0.369289920 C4 C 0.753574080 -0.068474790 0.352301890 C5 C 0.860249450 -0.147099780 0.531672490 C6 C 0.722764570 -0.117554530 0.397004230 C7 C 0.954872600 -0.231593590 0.505526020 C8 C 0.739204600 -0.126614480 0.458740720 C9 C 0.853441300 0.076501520 0.510833780 C10 C 0.938131400 -0.139653150 0.473774500 C11 C 0.809839870 -0.089705440 0.539773540 C12 C 0.785923430 -0.086849450 0.475107120 C13 C 0.852841450 0.240802900 0.570361800 C14 C 0.816788190 -0.037679020 0.430324230 C15 C 0.868549560 0.182498770 0.517990900 C16 C 0.891114830 -0.097931620 0.486890390 C17 C 0.876477720 -0.237867070 0.563224720 C18 C 0.806903680 0.084287090 0.607445230 C19 C 0.822577570 0.027332310 0.555618410 C20 C 0.822034980 0.191721860 0.615066420 C21 C 0.819970050 0.358784200 0.678514200 C22 C 0.853718720 0.412549140 0.629543310 C23 C 1.022096560 -0.366969200 0.522568800 C24 C 0.988342790 -0.420741940 0.571532700 C25 C 0.656169240 -0.151624270 0.318668460 C26 C 0.689921640 -0.097866940 0.269697730 N1 N 0.735707730 -0.061210420 0.291443530 N2 N 0.676025760 -0.156286310 0.378037430 N3 N 0.866984050 0.347824980 0.579828160 N4 N 0.807308830 0.252746060 0.666428920 N5 N 1.001920630 -0.276912310 0.494087430 N6 N 0.942238940 -0.371982710 0.580681540 O1 O 0.867533040 0.504894780 0.634463810 O2 O 0.805660900 0.406343450 0.724226810 O3 O 1.063310010 -0.401427120 0.510095980 O4 O 1.001432370 -0.500006890 0.599847460 O5 O 0.615224070 -0.187145950 0.305837470 O6 O 0.677099000 -0.088611300 0.216066020 H1 H 0.890816730 0.039290300 0.422283430 H2 H 0.824413520 0.009453750 0.334326730 H3 H 0.715064070 -0.164751060 0.492985070 H4 H 0.962275220 -0.102276920 0.439255610 H5 H 0.785885150 -0.127873100 0.574533120 H6 H 0.892394550 0.221249500 0.483658450 H7 H 0.852921970 -0.276474170 0.597915490 H8 H 0.783054070 0.047048770 0.642325810 H9 H 1.024592840 -0.242350510 0.461932860 H10 H 0.920410750 -0.408311080 0.613082680 H11 H 0.785056610 0.218394160 0.699104490 H12 H 0.889229750 0.384354710 0.547942080 H13 H 0.757540580 -0.025987030 0.258643130 H14 H 0.653358710 -0.191935830 0.409799860 #END data_TH5_01818 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.0802 _cell_length_b 11.7032 _cell_length_c 25.6287 _cell_angle_alpha 90.0 _cell_angle_beta 73.5972 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.381445460 0.366203760 0.897589360 C2 C 0.768544550 0.299086330 0.889123080 C3 C 0.325396230 0.389473220 0.806145380 C4 C 0.323425630 0.340716290 0.756456990 C5 C 0.564960480 0.241246690 0.882633840 C6 C 0.368519640 0.229402240 0.743320880 C7 C 0.723450920 0.410398600 0.902260990 C8 C 0.415634800 0.166730270 0.779858600 C9 C 0.309907060 0.277085360 0.938277450 C10 C 0.598206080 0.437002250 0.905569470 C11 C 0.464903150 0.160193190 0.873278380 C12 C 0.417238680 0.215505370 0.828809660 C13 C 0.155054720 0.205459530 1.017307140 C14 C 0.372060790 0.327019780 0.841969980 C15 C 0.210586320 0.297239350 0.984025270 C16 C 0.519785860 0.352760760 0.895794190 C17 C 0.688442100 0.214255600 0.879280480 C18 C 0.300827890 0.074498600 0.957743730 C19 C 0.355085150 0.165570130 0.925118970 C20 C 0.200153460 0.094146670 1.004173590 C21 C 0.042638760 0.015106240 1.085016180 C22 C -0.006762010 0.137045240 1.099404490 C23 C 0.931184350 0.475222430 0.909576810 C24 C 0.980586660 0.353285070 0.895179610 C25 C 0.320533040 0.238323630 0.654554020 C26 C 0.271143620 0.360267340 0.668942340 N1 N 0.277422550 0.399933090 0.718895740 N2 N 0.364777580 0.184303710 0.693448620 N3 N 0.054731320 0.221049610 1.063872180 N4 N 0.142097800 0.005420360 1.038431540 N5 N 0.806429770 0.492076230 0.911728280 N6 N 0.893779190 0.276447390 0.886283140 O1 O -0.093266700 0.157395850 1.139039880 O2 O -0.002724010 -0.066133450 1.112659060 O3 O 0.997265280 0.550586270 0.918342650 O4 O 1.087829730 0.327062860 0.891944130 O5 O 0.320437180 0.193415130 0.612159450 O6 O 0.229911500 0.416959040 0.638532810 H1 H 0.346383820 0.452758750 0.907804470 H2 H 0.290260940 0.475704160 0.815921330 H3 H 0.450320410 0.080625910 0.769295420 H4 H 0.564237880 0.523437520 0.915767700 H5 H 0.499973620 0.073640560 0.863063980 H6 H 0.174961850 0.383078530 0.994555980 H7 H 0.724286670 0.128352110 0.869142510 H8 H 0.335027730 -0.011998800 0.947941130 H9 H 0.775211760 0.572839640 0.921260940 H10 H 0.927690180 0.196447340 0.876836890 H11 H 0.173634250 -0.075437340 1.029469910 H12 H 0.021143660 0.300959400 1.073882450 H13 H 0.244553910 0.480414230 0.727811380 H14 H 0.397022480 0.104013480 0.683394400 #END data_TH5_01819 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 40.8488 _cell_length_b 13.2333 _cell_length_c 12.6008 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.873341250 0.026189480 0.525048410 C2 C 0.915248710 -0.003978820 0.213162460 C3 C 0.831348560 -0.110389320 0.584712780 C4 C 0.825048830 -0.212648370 0.605105980 C5 C 0.911138840 -0.049750150 0.397425250 C6 C 0.849857910 -0.284640570 0.591257280 C7 C 0.890440710 0.068015430 0.227010870 C8 C 0.880992270 -0.254449470 0.556997850 C9 C 0.903183930 0.045769760 0.595293060 C10 C 0.875938900 0.081003140 0.326859670 C11 C 0.919255970 -0.107047170 0.499417050 C12 C 0.886999480 -0.153368850 0.537046990 C13 C 0.936201360 0.131371190 0.725307640 C14 C 0.862145740 -0.081246270 0.550922800 C15 C 0.907146350 0.124206410 0.666675740 C16 C 0.886285450 0.022372460 0.411298370 C17 C 0.925582500 -0.063062390 0.299148030 C18 C 0.956791620 -0.019844230 0.638956880 C19 C 0.928038530 -0.026350280 0.581416900 C20 C 0.961011420 0.059383790 0.711454220 C21 C 0.996204090 0.144242580 0.844828930 C22 C 0.969026210 0.223103740 0.860001940 C23 C 0.893521090 0.118581120 0.037728970 C24 C 0.920695570 0.039706640 0.022555990 C25 C 0.812777390 -0.423460170 0.646429220 C26 C 0.785599260 -0.344596310 0.661591750 N1 N 0.794445200 -0.246064720 0.639292190 N2 N 0.842503400 -0.385523940 0.612463750 N3 N 0.941445120 0.208900650 0.798277200 N4 N 0.989506440 0.069452230 0.771437870 N5 N 0.880929110 0.125117280 0.139284550 N6 N 0.928987480 -0.014338750 0.112460370 O1 O 0.971748720 0.292414880 0.921665460 O2 O 1.021566170 0.147843630 0.893865100 O3 O 0.883964910 0.170906300 -0.034377170 O4 O 0.933776360 0.026310540 -0.062193750 O5 O 0.808296310 -0.512217750 0.663138190 O6 O 0.758474090 -0.367650760 0.690922710 H1 H 0.854050790 0.082170180 0.535814720 H2 H 0.811973170 -0.055263860 0.595685870 H3 H 0.900025870 -0.310784470 0.546525130 H4 H 0.856752960 0.136942980 0.336730030 H5 H 0.938546780 -0.163025280 0.488642710 H6 H 0.888092530 0.180327020 0.677998400 H7 H 0.944806780 -0.118580290 0.287579550 H8 H 0.976149400 -0.075175300 0.628830010 H9 H 0.863042730 0.177412600 0.148066830 H10 H 0.946928830 -0.066028510 0.101240930 H11 H 1.007640730 0.018032790 0.762299670 H12 H 0.923748630 0.261457240 0.809137120 H13 H 0.776282330 -0.194949490 0.649636420 H14 H 0.860172140 -0.438383750 0.602819170 #END data_TH5_01820 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.2003 _cell_length_b 18.9586 _cell_length_c 13.4606 _cell_angle_alpha 90.0 _cell_angle_beta 120.3574 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.458604510 0.254690410 0.442179930 C2 C 0.782385380 0.210810370 0.775838460 C3 C 0.289653130 0.155472760 0.344786450 C4 C 0.201602000 0.110658240 0.350389940 C5 C 0.562574310 0.240946710 0.651104260 C6 C 0.184296880 0.113400070 0.445649580 C7 C 0.799692680 0.208070870 0.680580950 C8 C 0.255027400 0.160957630 0.535406660 C9 C 0.414795330 0.327112880 0.458413060 C10 C 0.697526660 0.221892120 0.569961330 C11 C 0.426579390 0.259764800 0.618479660 C12 C 0.341732730 0.204996410 0.529184450 C13 C 0.352514290 0.448854610 0.417170780 C14 C 0.359067240 0.202250600 0.433751510 C15 C 0.392569880 0.386095900 0.390330080 C16 C 0.579911790 0.238200610 0.555674060 C17 C 0.662894140 0.227375610 0.760580830 C18 C 0.357954940 0.391585750 0.580953630 C19 C 0.397463210 0.329860870 0.553847460 C20 C 0.335217520 0.451598440 0.512434480 C21 C 0.270196780 0.577211170 0.474374110 C22 C 0.289149070 0.574206140 0.370019240 C23 C 1.027087790 0.176893970 0.804699960 C24 C 1.008125340 0.179888630 0.909051110 C25 C 0.021202810 0.019102010 0.364196540 C26 C 0.040167420 0.016094580 0.259847580 N1 N 0.129222120 0.062538740 0.263096340 N2 N 0.095700860 0.067848820 0.447627670 N3 N 0.328784870 0.509809690 0.351402870 N4 N 0.295283210 0.515125500 0.535945790 N5 N 0.920177530 0.191380100 0.699763810 N6 N 0.886653990 0.196692980 0.884291380 O1 O 0.270541310 0.624769600 0.308959550 O2 O 0.235778200 0.630274260 0.500241070 O3 O 1.128543780 0.162835810 0.814360510 O4 O 1.093778800 0.168316920 1.005647420 O5 O -0.053673940 -0.018650180 0.372169960 O6 O -0.018899810 -0.024168260 0.180889470 H1 H 0.472063810 0.252559030 0.368110580 H2 H 0.302321490 0.152930300 0.270659630 H3 H 0.240907790 0.162657030 0.608764260 H4 H 0.711936060 0.219630200 0.496795880 H5 H 0.413130150 0.261895370 0.692554700 H6 H 0.405672880 0.384532330 0.316395210 H7 H 0.650510800 0.229360550 0.834896910 H8 H 0.344280680 0.394270350 0.654509120 H9 H 0.934131480 0.189205590 0.631801400 H10 H 0.875607820 0.198469850 0.953905020 H11 H 0.282373830 0.517913020 0.604461670 H12 H 0.340872050 0.508636610 0.282340970 H13 H 0.140689000 0.059944110 0.193761530 H14 H 0.082162740 0.069219200 0.515865740 #END data_TH5_01821 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.7054 _cell_length_b 18.5738 _cell_length_c 14.4896 _cell_angle_alpha 90.0 _cell_angle_beta 61.8234 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.396058650 1.357610210 0.680150910 C2 C 0.530892670 1.310576870 0.366733630 C3 C 0.294866420 1.403522910 0.703597800 C4 C 0.245175730 1.390292790 0.690214740 C5 C 0.441638090 1.282025500 0.523585920 C6 C 0.240508590 1.325597930 0.644837880 C7 C 0.535561410 1.375270030 0.412110540 C8 C 0.285527960 1.274066690 0.612793800 C9 C 0.396822690 1.291240100 0.741880890 C10 C 0.492894380 1.393285780 0.513933450 C11 C 0.387421880 1.237878360 0.596170100 C12 C 0.334419840 1.287561490 0.626288600 C13 C 0.401521380 1.224709610 0.880187490 C14 C 0.339094850 1.352372680 0.671749430 C15 C 0.401484660 1.290608250 0.833139850 C16 C 0.446314350 1.346836380 0.569044140 C17 C 0.483552630 1.263828080 0.423130720 C18 C 0.392152240 1.161151550 0.742334880 C19 C 0.392149320 1.226427790 0.696420300 C20 C 0.396858450 1.160014530 0.834807570 C21 C 0.401476480 1.088410010 0.975251480 C22 C 0.406586660 1.159280610 1.024961190 C23 C 0.627789430 1.407720650 0.252561810 C24 C 0.622672030 1.336853970 0.202848800 C25 C 0.143488610 1.361666860 0.661719010 C26 C 0.148603580 1.432540070 0.711419970 N1 N 0.199350150 1.440027270 0.720927950 N2 N 0.190309440 1.314705360 0.633025260 N3 N 0.406110610 1.221039380 0.972183520 N4 N 0.397080100 1.095715140 0.884273300 N5 N 0.583380090 1.420150880 0.353156950 N6 N 0.574339050 1.294828770 0.265259230 O1 O 0.410716680 1.160509560 1.104552270 O2 O 0.401338610 1.030597060 1.013438880 O3 O 0.667915190 1.449361080 0.206501330 O4 O 0.658530160 1.319457560 0.115366650 O5 O 0.101396790 1.348320370 0.648852650 O6 O 0.110776060 1.478243910 0.739951530 H1 H 0.399689320 1.407914980 0.715433170 H2 H 0.298046130 1.453777350 0.738812540 H3 H 0.281482920 1.224161680 0.577750650 H4 H 0.496918610 1.443498060 0.548336090 H5 H 0.383795460 1.187574600 0.560881130 H6 H 0.405115950 1.340383380 0.868905830 H7 H 0.480351300 1.213878010 0.387282450 H8 H 0.388565200 1.110764430 0.707841610 H9 H 0.587343560 1.467055150 0.384888940 H10 H 0.571556590 1.248300920 0.231452470 H11 H 0.393741110 1.048556060 0.852422880 H12 H 0.409513530 1.267317100 1.005866470 H13 H 0.202102110 1.487001870 0.753804010 H14 H 0.186316910 1.268240350 0.600376620 #END data_TH5_01822 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 26.1907 _cell_length_b 26.1907 _cell_length_c 24.1337 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.723302050 0.247300560 0.062273970 C2 C 0.674841210 0.150573940 -0.072032960 C3 C 0.699892580 0.218853320 0.162436300 C4 C 0.703964980 0.181633940 0.203910360 C5 C 0.730606630 0.171341280 0.003887350 C6 C 0.731967940 0.136919470 0.194130120 C7 C 0.646839330 0.195288770 -0.062254510 C8 C 0.755926370 0.129376950 0.142865160 C9 C 0.779354590 0.257726630 0.048725430 C10 C 0.660928250 0.228161760 -0.019072920 C11 C 0.775127320 0.164546630 0.044172800 C12 C 0.751710360 0.166305620 0.102160630 C13 C 0.854828880 0.307921960 0.032650610 C14 C 0.723657650 0.211101380 0.111958960 C15 C 0.802768800 0.304971150 0.045648060 C16 C 0.702553450 0.216136330 0.013684450 C17 C 0.716963220 0.138683830 -0.038641380 C18 C 0.858802710 0.215497390 0.026071420 C19 C 0.807408070 0.212931530 0.038925410 C20 C 0.882831260 0.263208160 0.022866530 C21 C 0.961939180 0.312854560 0.005845690 C22 C 0.931263330 0.361836700 0.016561790 C23 C 0.588053430 0.175980620 -0.140062270 C24 C 0.618725950 0.126994200 -0.150771150 C25 C 0.712966790 0.104445510 0.288448110 C26 C 0.682287210 0.153426710 0.299160340 N1 N 0.680757860 0.187538120 0.255507050 N2 N 0.735002490 0.100919700 0.236561400 N3 N 0.880282010 0.354557370 0.029021340 N4 N 0.934526300 0.267939990 0.010066000 N5 N 0.605219970 0.205601940 -0.096492950 N6 N 0.659465980 0.118985730 -0.115438290 O1 O 0.950598390 0.403621780 0.014187740 O2 O 1.006832270 0.313831720 -0.005446240 O3 O 0.551558720 0.187535940 -0.167926200 O4 O 0.607781680 0.097734440 -0.187552410 O5 O 0.717337130 0.071507190 0.323118130 O6 O 0.661092880 0.161294140 0.342753130 H1 H 0.701527470 0.282069360 0.069877300 H2 H 0.678125950 0.253332320 0.170431110 H3 H 0.777511870 0.094627180 0.135717570 H4 H 0.638993740 0.262679330 -0.011851900 H5 H 0.796899660 0.129777100 0.036565800 H6 H 0.781439200 0.339815840 0.053148050 H7 H 0.738384340 0.103974730 -0.046562580 H8 H 0.880826680 0.181115210 0.018422670 H9 H 0.584631400 0.237755640 -0.089935570 H10 H 0.679317690 0.086557140 -0.123000510 H11 H 0.955248550 0.235983530 0.002896730 H12 H 0.860559710 0.387179850 0.035976160 H13 H 0.660398870 0.219629210 0.263176250 H14 H 0.755091920 0.068433910 0.230108350 #END data_TH5_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 22.7998 _cell_length_b 12.3004 _cell_length_c 27.5928 _cell_angle_alpha 90.0 _cell_angle_beta 50.0577 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.207474980 0.911793940 0.804401930 C2 C 0.450349470 0.969458910 0.678635380 C3 C 0.123593340 1.015979510 0.911483790 C4 C 0.098945970 1.116435680 0.942715820 C5 C 0.321456030 1.020244690 0.726531160 C6 C 0.125954120 1.213274700 0.907780160 C7 C 0.423342580 0.872618780 0.713568730 C8 C 0.177639540 1.209758800 0.841576170 C9 C 0.187799990 0.922213440 0.761060970 C10 C 0.344819510 0.849711140 0.755222390 C11 C 0.257460470 1.091015090 0.739745350 C12 C 0.201672490 1.110263700 0.811131240 C13 C 0.134643180 0.869869160 0.712310130 C14 C 0.174614300 1.013249630 0.846130060 C15 C 0.147939970 0.847839320 0.754363180 C16 C 0.294399940 0.923230800 0.761528900 C17 C 0.398863130 1.043495990 0.685316430 C18 C 0.201990670 1.041610100 0.684450540 C19 C 0.214859290 1.019225670 0.726060170 C20 C 0.161655580 0.966703940 0.677371120 C21 C 0.108120050 0.917287360 0.625490930 C22 C 0.078531520 0.811207200 0.663763440 C23 C 0.554941780 0.815725850 0.665822880 C24 C 0.584526590 0.921816550 0.627558530 C25 C 0.049238600 1.324168820 1.005703860 C26 C 0.019656980 1.218085240 1.043974490 N1 N 0.047598230 1.123770840 1.008482730 N2 N 0.099917410 1.311361360 0.940808030 N3 N 0.094796140 0.797688520 0.703773370 N4 N 0.147125900 0.985270350 0.636089440 N5 N 0.476600280 0.801322600 0.705433640 N6 N 0.528916950 0.988910100 0.637758940 O1 O 0.043570830 0.744703510 0.658969920 O2 O 0.097798080 0.939168580 0.588820850 O3 O 0.597489940 0.749942950 0.661353180 O4 O 0.651721420 0.944427080 0.591215730 O5 O 0.029369010 1.412241270 1.030884110 O6 O -0.024852080 1.217775520 1.101039470 H1 H 0.186476020 0.836493280 0.831565610 H2 H 0.102335900 0.941490430 0.938972350 H3 H 0.198199130 1.285197470 0.814977490 H4 H 0.324506840 0.774514080 0.782045570 H5 H 0.278465260 1.166313080 0.712579160 H6 H 0.126784580 0.772637090 0.781185530 H7 H 0.420364060 1.118225330 0.658050990 H8 H 0.222657550 1.116328840 0.657178940 H9 H 0.457950960 0.731053040 0.730341010 H10 H 0.549271630 1.058508350 0.612216950 H11 H 0.166276680 1.054852890 0.610538090 H12 H 0.074942140 0.727409620 0.728677570 H13 H 0.027602100 1.054523900 1.034351310 H14 H 0.118920640 1.381975970 0.916221080 #END data_TH5_01824 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.2452 _cell_length_b 43.6559 _cell_length_c 12.2321 _cell_angle_alpha 90.0 _cell_angle_beta 145.6904 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.269967210 0.367931360 0.015489120 C2 C 0.511920010 0.326578620 0.559732990 C3 C 0.197104130 0.347367960 -0.296107290 C4 C 0.161096910 0.322354950 -0.418119020 C5 C 0.355879690 0.326747410 0.255575920 C6 C 0.157292740 0.293561210 -0.374617610 C7 C 0.515724780 0.355372570 0.516236830 C8 C 0.189494160 0.289750150 -0.209056310 C9 C 0.216625810 0.368131450 0.022857420 C10 C 0.438950430 0.369883080 0.341076550 C11 C 0.262927910 0.314642290 0.096000570 C12 C 0.224928230 0.314558720 -0.089417020 C13 C 0.128271450 0.389327950 0.003983380 C14 C 0.228737650 0.343404650 -0.132999240 C15 C 0.174724110 0.393038190 -0.008256880 C16 C 0.359691270 0.355593080 0.211998560 C17 C 0.431336770 0.312264020 0.428118690 C18 C 0.167119070 0.335422260 0.078811310 C19 C 0.212817120 0.339285920 0.066444600 C20 C 0.124471940 0.360534910 0.047497870 C21 C 0.033213350 0.381035090 0.030057370 C22 C 0.037378190 0.412576860 -0.017603990 C23 C 0.676745560 0.356549280 0.827741240 C24 C 0.672578230 0.325004920 0.875382480 C25 C 0.087416010 0.270514030 -0.666445580 C26 C 0.091589760 0.302055970 -0.714091050 N1 N 0.128307540 0.325097350 -0.584282910 N2 N 0.120939520 0.269319790 -0.500014020 N3 N 0.084881090 0.413669890 -0.026076460 N4 N 0.077523790 0.357893650 0.058225130 N5 N 0.597285080 0.368764710 0.651382870 N6 N 0.589914280 0.312988270 0.735648590 O1 O 0.001508300 0.434748380 -0.045508250 O2 O -0.006138910 0.376927740 0.041826100 O3 O 0.744893110 0.369609580 0.937387640 O4 O 0.737254290 0.311783060 1.024708600 O5 O 0.056921810 0.248423630 -0.767925210 O6 O 0.064581020 0.306243640 -0.855255150 H1 H 0.272927170 0.390320750 -0.018331110 H2 H 0.199735100 0.369560820 -0.331097830 H3 H 0.186239280 0.267363740 -0.176693460 H4 H 0.442614910 0.392171480 0.308804160 H5 H 0.259974860 0.292253000 0.129835060 H6 H 0.177258630 0.415424870 -0.042028920 H7 H 0.429110340 0.289973950 0.463195670 H8 H 0.163772350 0.313231050 0.112412280 H9 H 0.601064780 0.389557210 0.621989410 H10 H 0.588198470 0.292193380 0.769066990 H11 H 0.074190750 0.337241590 0.089513700 H12 H 0.087044800 0.434603470 -0.057610610 H13 H 0.130618430 0.345749780 -0.617570760 H14 H 0.117746400 0.248387170 -0.470488890 #END data_TH5_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 28.8709 _cell_length_b 52.7186 _cell_length_c 7.7179 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.149463780 0.287561190 0.428543410 C2 C 0.060794580 0.224401610 0.551100900 C3 C 0.110204820 0.328918370 0.317392140 C4 C 0.078846340 0.348648050 0.349642360 C5 C 0.094803370 0.264987370 0.615109000 C6 C 0.054493890 0.349475510 0.506675600 C7 C 0.085147850 0.223573490 0.394071740 C8 C 0.061473400 0.330573800 0.631620160 C9 C 0.181299470 0.289239450 0.586385560 C10 C 0.114496200 0.243623640 0.347672720 C11 C 0.104394150 0.289092240 0.719167460 C12 C 0.092486310 0.311168850 0.598729910 C13 C 0.253322890 0.291501500 0.742309910 C14 C 0.116883450 0.310340190 0.441414230 C15 C 0.229183280 0.289947660 0.585160560 C16 C 0.119199850 0.264158110 0.457794140 C17 C 0.065763800 0.245280460 0.661904230 C18 C 0.180454410 0.291600610 0.899389730 C19 C 0.156903270 0.290067470 0.743703900 C20 C 0.228971010 0.292327170 0.899343770 C21 C 0.302070100 0.294700440 1.067412950 C22 C 0.328746560 0.293795020 0.895389350 C23 C 0.051239830 0.181696880 0.320761610 C24 C 0.024558080 0.182605110 0.492775880 C25 C 0.014135960 0.388996990 0.419406500 C26 C 0.040810430 0.388089370 0.247376850 N1 N 0.070817470 0.367843910 0.229061360 N2 N 0.023642790 0.369446710 0.533254150 N3 N 0.301567710 0.292270760 0.748373690 N4 N 0.254394380 0.293869240 1.052572300 N5 N 0.079159650 0.202435530 0.287839760 N6 N 0.031987300 0.204038600 0.592032870 O1 O 0.370522980 0.294380460 0.890037910 O2 O 0.321621780 0.296044730 1.205373140 O3 O 0.047877900 0.164042040 0.221941090 O4 O -0.001037470 0.165708500 0.537255350 O5 O -0.013169970 0.405673760 0.451919040 O6 O 0.035724480 0.404008560 0.136557710 H1 H 0.168399610 0.286917080 0.306439150 H2 H 0.128882300 0.328454590 0.195411130 H3 H 0.042446180 0.331390580 0.752755440 H4 H 0.133190370 0.242796020 0.225817360 H5 H 0.085457080 0.289734440 0.841269510 H6 H 0.248366000 0.289318890 0.464316150 H7 H 0.046756350 0.245733920 0.783171930 H8 H 0.161934960 0.292249790 1.021668400 H9 H 0.096522510 0.201568450 0.174024380 H10 H 0.014174800 0.204368680 0.705004550 H11 H 0.237286650 0.294481740 1.167004170 H12 H 0.319630580 0.291687570 0.636007380 H13 H 0.088145870 0.367498180 0.115042720 H14 H 0.005803650 0.370297960 0.646040170 #END data_TH5_01826 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 20.577 _cell_length_b 26.6256 _cell_length_c 12.1316 _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 0.329629240 0.637676600 0.334651970 C2 C 0.490596900 0.738758390 0.381315710 C3 C 0.337511120 0.573494840 0.173382220 C4 C 0.371206650 0.533354190 0.125286200 C5 C 0.439500010 0.657836580 0.397455280 C6 C 0.427246270 0.514286720 0.175940840 C7 C 0.434557280 0.757826600 0.330665040 C8 C 0.449650010 0.535340920 0.274742370 C9 C 0.316926210 0.617756970 0.450846740 C10 C 0.380717310 0.726575930 0.313424230 C11 C 0.433343080 0.602388740 0.428399700 C12 C 0.416101560 0.574951590 0.321647450 C13 C 0.254642620 0.597546740 0.612672200 C14 C 0.359959880 0.594052850 0.270902380 C15 C 0.258025260 0.617271420 0.505741970 C16 C 0.383359570 0.676938830 0.346710640 C17 C 0.492857310 0.688419080 0.414783090 C18 C 0.370162510 0.579121910 0.607109180 C19 C 0.373067490 0.598656630 0.501595230 C20 C 0.310682570 0.578482490 0.663330360 C21 C 0.249104310 0.556752950 0.832499730 C22 C 0.187715420 0.577638690 0.777007370 C23 C 0.484599120 0.842135050 0.311680260 C24 C 0.545991430 0.821245120 0.367157670 C25 C 0.441472900 0.450837380 0.028195880 C26 C 0.380086530 0.471727780 -0.027298860 N1 N 0.350676540 0.511267860 0.027072680 N2 N 0.459233480 0.474331990 0.125195960 N3 N 0.196514530 0.596155750 0.671647010 N4 N 0.305073010 0.559227190 0.769780960 N5 N 0.434449620 0.808125530 0.298702870 N6 N 0.543003650 0.771189160 0.396828690 O1 O 0.135612810 0.577743780 0.822749390 O2 O 0.248142970 0.539449910 0.924464760 O3 O 0.480789740 0.885274820 0.281742100 O4 O 0.593332490 0.846979080 0.383426920 O5 O 0.471824970 0.416321110 -0.010707330 O6 O 0.359299060 0.454619450 -0.112442760 H1 H 0.286054750 0.652504180 0.295265580 H2 H 0.294180900 0.587974720 0.133501600 H3 H 0.493082940 0.520301740 0.313282030 H4 H 0.337572780 0.741709170 0.274137280 H5 H 0.476919670 0.587564890 0.467786150 H6 H 0.214357180 0.631936310 0.467271750 H7 H 0.536473020 0.674031620 0.453922810 H8 H 0.413256950 0.564271850 0.647069370 H9 H 0.394318690 0.822431300 0.262024250 H10 H 0.583810790 0.757953740 0.433295810 H11 H 0.345127480 0.545324120 0.807433420 H12 H 0.155634070 0.609792340 0.636140420 H13 H 0.310288440 0.524639860 -0.010480930 H14 H 0.499777030 0.460161280 0.160806560 #END data_TH5_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 7.1294 _cell_length_b 28.4261 _cell_length_c 14.1517 _cell_angle_alpha 90.0 _cell_angle_beta 82.037 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.048587260 0.583921200 0.810742700 C2 C -0.154153040 0.487628470 0.612982140 C3 C 0.207918320 0.661280650 0.741655450 C4 C 0.190690410 0.703214790 0.691524530 C5 C -0.180095240 0.558214050 0.707643560 C6 C 0.019752750 0.714152090 0.658111700 C7 C 0.016779610 0.476690030 0.646396740 C8 C -0.134133280 0.683166080 0.674792230 C9 C -0.118392140 0.587538230 0.890763990 C10 C 0.089338850 0.506802170 0.710866800 C11 C -0.267770280 0.604162420 0.748904500 C12 C -0.115908940 0.641853540 0.724328060 C13 C -0.279862180 0.585785850 1.051664670 C14 C 0.055336500 0.630896940 0.757802960 C15 C -0.112962900 0.581201200 0.987240430 C16 C -0.008851310 0.547256530 0.741116920 C17 C -0.252715220 0.528690380 0.644002610 C18 C -0.455018070 0.603081790 0.920381200 C19 C -0.289641080 0.598493570 0.857290930 C20 C -0.450802290 0.596719830 1.018252150 C21 C -0.625235460 0.595430720 1.182539660 C22 C -0.437979150 0.583451350 1.219141290 C23 C 0.051499110 0.403414090 0.550401390 C24 C -0.135744660 0.415399070 0.513789630 C25 C 0.151291400 0.789200900 0.588204550 C26 C 0.338551910 0.777217640 0.624800490 N1 N 0.340073820 0.735056050 0.673301100 N2 N 0.008946320 0.756242910 0.608574250 N3 N -0.282238720 0.579761580 1.149598970 N4 N -0.613376800 0.600940580 1.084873260 N5 N 0.110057900 0.435481400 0.613639830 N6 N -0.221069530 0.456668380 0.548917800 O1 O -0.428637430 0.577711500 1.302883990 O2 O -0.771891100 0.599679210 1.235790540 O3 O 0.140453100 0.368377660 0.525365470 O4 O -0.202776660 0.390350810 0.458242580 O5 O 0.130984670 0.824959530 0.544729140 O6 O 0.474265200 0.802990270 0.611806020 H1 H 0.181502470 0.575415410 0.836723380 H2 H 0.340863810 0.653147570 0.767218250 H3 H -0.265831370 0.691965420 0.648620210 H4 H 0.221782180 0.498010240 0.736294660 H5 H -0.400685090 0.612664870 0.722920170 H6 H 0.018620980 0.572728960 1.013846280 H7 H -0.384922030 0.536831580 0.617702800 H8 H -0.588087560 0.611537050 0.895256700 H9 H 0.233660800 0.427114270 0.637146560 H10 H -0.344332660 0.464101620 0.524159560 H11 H -0.737886210 0.608826960 1.061812300 H12 H -0.159868930 0.571850620 1.174793110 H13 H 0.464420620 0.727633790 0.696977740 H14 H -0.113591590 0.764620100 0.584003220 #END data_TH5_01828 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.2206 _cell_length_b 10.3006 _cell_length_c 23.7621 _cell_angle_alpha 90.0 _cell_angle_beta 75.0292 _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 0.391115190 0.956974160 0.880606900 C2 C 0.323648100 0.777415340 1.043827410 C3 C 0.340519610 1.024318210 0.811900280 C4 C 0.303855390 1.098928500 0.803892850 C5 C 0.344250440 0.963296940 0.981255300 C6 C 0.279467010 1.179623040 0.848767420 C7 C 0.348037490 0.696721140 0.998954330 C8 C 0.291716410 1.185788550 0.901696800 C9 C 0.421228580 1.060239540 0.898383770 C10 C 0.370643880 0.750020540 0.944921380 C11 C 0.345979150 1.106315640 0.963657610 C12 C 0.327946370 1.111822000 0.909233650 C13 C 0.490337510 1.178193430 0.896262620 C14 C 0.352379420 1.030983610 0.864277520 C15 C 0.467685340 1.078366070 0.874891460 C16 C 0.368683020 0.882456760 0.936300540 C17 C 0.321839280 0.911497180 1.034717070 C18 C 0.418885360 1.239829460 0.964690780 C19 C 0.396796650 1.141077480 0.943341030 C20 C 0.465950220 1.258882370 0.941139750 C21 C 0.536042600 1.384250700 0.941048990 C22 C 0.562758140 1.295856420 0.891889450 C23 C 0.327950870 0.501343880 1.061356830 C24 C 0.301229340 0.589740850 1.110512530 C25 C 0.228299320 1.253405840 0.788630600 C26 C 0.255013590 1.165000040 0.739473930 N1 N 0.290482390 1.095807380 0.751975030 N2 N 0.243238120 1.252121960 0.838903230 N3 N 0.537108870 1.200653020 0.874129080 N4 N 0.489867230 1.356956430 0.961064440 N5 N 0.348920520 0.563911580 1.009940410 N6 N 0.301678440 0.720228070 1.096867210 O1 O 0.603310340 1.309209350 0.870491800 O2 O 0.554336130 1.471259620 0.960599300 O3 O 0.330312140 0.385439770 1.067533900 O4 O 0.281323490 0.547481130 1.157640050 O5 O 0.196515510 1.319080530 0.783398010 O6 O 0.245483480 1.157010410 0.693289250 H1 H 0.410079190 0.894226180 0.845714810 H2 H 0.359176490 0.962167710 0.776883840 H3 H 0.272613130 1.248565350 0.936156430 H4 H 0.389427670 0.686697460 0.910472360 H5 H 0.327014540 1.169055430 0.998552660 H6 H 0.486882050 1.016446560 0.840141670 H7 H 0.302865790 0.973107990 1.069743380 H8 H 0.400325190 1.302832860 0.999421320 H9 H 0.366398270 0.504410670 0.977951070 H10 H 0.283928410 0.777271400 1.129685020 H11 H 0.472714210 1.416010220 0.993455470 H12 H 0.555178580 1.143159840 0.841710490 H13 H 0.307768040 1.037970230 0.719172420 H14 H 0.225303630 1.310840830 0.870908310 #END data_TH5_01829 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 19.5387 _cell_length_b 23.3749 _cell_length_c 19.7327 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.184239000 0.158363100 0.585113970 C2 C 0.114934490 0.180220840 0.379635620 C3 C 0.100572320 0.109845030 0.670150830 C4 C 0.061869980 0.061448560 0.687100990 C5 C 0.159192990 0.123125730 0.471095700 C6 C 0.062483320 0.013329230 0.644707330 C7 C 0.114323220 0.228340460 0.422027660 C8 C 0.101797860 0.013556730 0.585318270 C9 C 0.255691010 0.132774870 0.576354600 C10 C 0.136331710 0.223658810 0.489383890 C11 C 0.185374020 0.069308270 0.506654460 C12 C 0.139842950 0.061502100 0.568969730 C13 C 0.377314260 0.123918100 0.592080860 C14 C 0.139229590 0.109707980 0.611440770 C15 C 0.315679850 0.152445740 0.605351470 C16 C 0.158579110 0.171331950 0.513564990 C17 C 0.137556300 0.127367340 0.404552970 C18 C 0.316909520 0.056161690 0.520515020 C19 C 0.256306300 0.084569680 0.533882240 C20 C 0.377928950 0.075801340 0.549683660 C21 C 0.503321010 0.064416190 0.563915790 C22 C 0.502648010 0.117127250 0.610358140 C23 C 0.068687940 0.289448280 0.329731600 C24 C 0.069351600 0.236733210 0.283293870 C25 C -0.017244880 -0.038661020 0.720701810 C26 C -0.017921000 0.014053660 0.767139620 N1 N 0.022025040 0.059346930 0.745663560 N2 N 0.023211920 -0.033866440 0.663540980 N3 N 0.439207420 0.141958380 0.620007030 N4 N 0.440398430 0.048750270 0.537875120 N5 N 0.091408420 0.280056490 0.395110540 N6 N 0.092598230 0.186843650 0.312989800 O1 O 0.554133320 0.135332700 0.636413730 O2 O 0.555364740 0.038701740 0.551289630 O3 O 0.049588230 0.335692770 0.310127770 O4 O 0.050796930 0.239057640 0.225004130 O5 O -0.049911480 -0.081133400 0.733562000 O6 O -0.051156410 0.015502090 0.818685350 H1 H 0.183762430 0.195780250 0.618076600 H2 H 0.099743210 0.146871830 0.703317530 H3 H 0.101915070 -0.023914440 0.552849190 H4 H 0.135652360 0.261171260 0.521779230 H5 H 0.185849110 0.031893760 0.473687590 H6 H 0.315763930 0.189652850 0.638244150 H7 H 0.137828440 0.090380810 0.371314090 H8 H 0.317945250 0.018873980 0.487766610 H9 H 0.090677110 0.315183510 0.425117080 H10 H 0.092744990 0.152471460 0.281772700 H11 H 0.441648110 0.013943430 0.507365830 H12 H 0.439570390 0.176649270 0.650723840 H13 H 0.021061130 0.093779050 0.776773780 H14 H 0.023139540 -0.068934080 0.633428290 #END data_TH5_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 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 17.9362 _cell_length_b 12.3356 _cell_length_c 13.3554 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.082301110 0.651603770 0.198303540 C2 C -0.019465860 0.681401060 0.488952030 C3 C 0.086285270 0.823965960 0.086028380 C4 C 0.110368290 0.931277090 0.074294730 C5 C 0.082086460 0.707848740 0.373878840 C6 C 0.151885520 0.981533690 0.150146180 C7 C -0.060982220 0.631141340 0.413102960 C8 C 0.169361110 0.924533000 0.237811560 C9 C 0.155500410 0.593003910 0.220813200 C10 C -0.030576710 0.619299790 0.317078000 C11 C 0.159137130 0.744614040 0.338684130 C12 C 0.145368380 0.818649360 0.248780380 C13 C 0.250474720 0.456483890 0.204349740 C14 C 0.103777390 0.768301210 0.172790950 C15 C 0.181824490 0.500193060 0.174719730 C16 C 0.040494500 0.657500560 0.297891840 C17 C 0.052501860 0.719871960 0.468859720 C18 C 0.264898350 0.600749420 0.326507500 C19 C 0.197091820 0.643348680 0.296804430 C20 C 0.291989760 0.506735260 0.280205570 C21 C 0.391832680 0.368374760 0.266777720 C22 C 0.346353450 0.313324340 0.183683390 C23 C -0.167597630 0.601505460 0.528174810 C24 C -0.122120140 0.656572760 0.611263290 C25 C 0.160602970 1.151888540 0.052181010 C26 C 0.115117280 1.096837000 -0.030907870 N1 N 0.094258120 0.991033190 -0.011634890 N2 N 0.174681430 1.088388180 0.135299890 N3 N 0.279559600 0.363116630 0.160353310 N4 N 0.359979060 0.460458990 0.307300290 N5 N -0.132337320 0.594093320 0.436431450 N6 N -0.051912250 0.691444380 0.583363500 O1 O 0.367816770 0.232267690 0.142033720 O2 O 0.451190940 0.333192220 0.294342050 O3 O -0.229742830 0.567307920 0.542576000 O4 O -0.146380100 0.668265360 0.694884150 O5 O 0.182314100 1.244182830 0.044859380 O6 O 0.098926040 1.143269420 -0.107449600 H1 H 0.050017580 0.612523930 0.139325530 H2 H 0.054178770 0.785810830 0.026856350 H3 H 0.201528700 0.964188410 0.296075270 H4 H -0.063183790 0.580274800 0.258891820 H5 H 0.191416360 0.783691950 0.397667510 H6 H 0.150124310 0.460664200 0.115922830 H7 H 0.084173650 0.758652610 0.528107440 H8 H 0.297471940 0.639020090 0.385153300 H9 H -0.162988180 0.557619810 0.382421130 H10 H -0.022603780 0.727567310 0.638897210 H11 H 0.390589600 0.495844860 0.361965380 H12 H 0.250206730 0.325918710 0.105470960 H13 H 0.064310970 0.955826790 -0.067056340 H14 H 0.204703510 1.125762510 0.189421980 #END data_TH5_01831 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 30.5178 _cell_length_b 30.5178 _cell_length_c 30.5178 _cell_angle_alpha 118.6035 _cell_angle_beta 118.6035 _cell_angle_gamma 118.6035 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.587514240 0.103185610 0.270583660 C2 C 0.419212220 -0.193991070 0.019248740 C3 C 0.607318240 0.184854850 0.254973660 C4 C 0.546031260 0.157085390 0.180270810 C5 C 0.406864040 -0.117199240 0.064494530 C6 C 0.414349140 0.034123530 0.054393830 C7 C 0.550892740 -0.071031520 0.145125270 C8 C 0.343816900 -0.061197970 0.003087150 C9 C 0.519096380 0.056787220 0.257282800 C10 C 0.610638720 0.029292850 0.231003090 C11 C 0.343807800 -0.124382800 0.037620620 C12 C 0.405063100 -0.032973200 0.077478170 C13 C 0.497582400 0.066564000 0.325721840 C14 C 0.536983040 0.090211530 0.203583440 C15 C 0.574279260 0.123123150 0.354157930 C16 C 0.538782830 0.005983160 0.190597950 C17 C 0.347133640 -0.216761040 -0.020886860 C18 C 0.310780560 -0.122931110 0.102275420 C19 C 0.387175880 -0.066398900 0.131177980 C20 C 0.365900890 -0.056400490 0.199845310 C21 C 0.337562080 -0.052072430 0.264499260 C22 C 0.481813580 0.082628230 0.402391320 C23 C 0.569781870 -0.144436760 0.104384540 C24 C 0.425529890 -0.279134370 -0.033513000 C25 C 0.417516590 0.097292730 0.024461590 C26 C 0.561770290 0.231990530 0.162352180 N1 N 0.612421380 0.248945420 0.227387840 N2 N 0.357335710 0.010751550 -0.016453450 N3 N 0.548346490 0.129237390 0.419752880 N4 N 0.293259470 -0.108965310 0.175910550 N5 N 0.618846130 -0.052735280 0.180915240 N6 N 0.363762820 -0.290925750 -0.062921490 O1 O 0.532795240 0.142946500 0.489008060 O2 O 0.268366980 -0.103965670 0.236238490 O3 O 0.635074920 -0.121062350 0.142528020 O4 O 0.370643900 -0.367977710 -0.110259270 O5 O 0.361331160 0.069680550 -0.042868490 O6 O 0.625769190 0.316597290 0.209900160 H1 H 0.689906530 0.198795990 0.368461850 H2 H 0.709295920 0.280349520 0.352310120 H3 H 0.241923520 -0.156075350 -0.094462560 H4 H 0.712631030 0.124123770 0.328235730 H5 H 0.241415980 -0.219996770 -0.060259370 H6 H 0.676116820 0.218356780 0.451915870 H7 H 0.245253850 -0.312301020 -0.118537330 H8 H 0.208746070 -0.218074440 0.005148450 H9 H 0.714017900 0.035548610 0.271516510 H10 H 0.268752690 -0.380227130 -0.154122350 H11 H 0.198025850 -0.197694340 0.085465640 H12 H 0.643296410 0.218096170 0.511106300 H13 H 0.707575510 0.338179650 0.318128050 H14 H 0.262305230 -0.077599480 -0.107508360 #END data_TH5_01832 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.5982 _cell_length_b 18.504 _cell_length_c 10.9099 _cell_angle_alpha 90.0 _cell_angle_beta 103.2468 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.171415550 0.978780010 0.319515210 C2 C 0.045924960 0.791557840 0.122234830 C3 C 0.165535170 0.993311890 0.554739330 C4 C 0.186566630 0.964616210 0.676828240 C5 C 0.165047240 0.850051760 0.267499310 C6 C 0.230980970 0.898392810 0.699953220 C7 C 0.001511820 0.857780730 0.099105830 C8 C 0.254407790 0.860794900 0.601013100 C9 C 0.261352190 0.979772290 0.286027490 C10 C 0.039325090 0.920452660 0.160768160 C11 C 0.253613200 0.856218760 0.362311610 C12 C 0.233392990 0.889504070 0.480801200 C13 C 0.382820960 1.029423130 0.212044430 C14 C 0.188899950 0.955847900 0.457634910 C15 C 0.299362480 1.037503110 0.237788470 C16 C 0.120553030 0.916394130 0.244331050 C17 C 0.128200590 0.787934770 0.207049100 C18 C 0.388233450 0.904986800 0.284048240 C19 C 0.305845950 0.913428400 0.309189670 C20 C 0.427233030 0.963198770 0.235160660 C21 C 0.554521340 1.011280090 0.159997520 C22 C 0.505868430 1.083825250 0.134670420 C23 C -0.123347470 0.800588370 -0.051734490 C24 C -0.074697710 0.728041510 -0.026388540 C25 C 0.230630800 0.904321190 0.926968340 C26 C 0.181970310 0.976863640 0.901633690 N1 N 0.164533410 1.000156030 0.778045430 N2 N 0.250568520 0.871871830 0.822842010 N3 N 0.424092670 1.085869450 0.163377470 N4 N 0.510123970 0.957581880 0.208152670 N5 N -0.080182410 0.858873380 0.014009960 N6 N 0.005855100 0.730592090 0.058805280 O1 O 0.537285380 1.135202140 0.092623030 O2 O 0.626477640 1.002222990 0.139071490 O3 O -0.194288730 0.805889770 -0.124132470 O4 O -0.105112190 0.672900650 -0.077657980 O5 O 0.249859160 0.877845340 1.030797250 O6 O 0.160649770 1.010822020 0.984352970 H1 H 0.136879230 1.030272860 0.301530600 H2 H 0.131145390 1.044617560 0.537847680 H3 H 0.288776640 0.809570960 0.619923730 H4 H 0.004394240 0.971446420 0.142197810 H5 H 0.288144510 0.804723390 0.380288990 H6 H 0.265541630 1.088996920 0.219553230 H7 H 0.162034360 0.736401440 0.224279810 H8 H 0.423171550 0.853950250 0.301600340 H9 H -0.113040830 0.906308520 -0.003657700 H10 H 0.037138920 0.682382620 0.074550410 H11 H 0.543002330 0.910089640 0.224360850 H12 H 0.392823120 1.134020080 0.146185080 H13 H 0.132432820 1.048031130 0.762795410 H14 H 0.282622940 0.824107210 0.840994890 #END data_TH5_01833 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 15.6356 _cell_length_b 16.7795 _cell_length_c 12.5204 _cell_angle_alpha 90.0 _cell_angle_beta 59.6733 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.714715290 0.705873930 0.384853720 C2 C 0.416000110 0.670393640 0.684103070 C3 C 0.739708460 0.735075750 0.166715850 C4 C 0.719460440 0.784940790 0.092403600 C5 C 0.550827990 0.753691610 0.541412040 C6 C 0.659914540 0.852630510 0.143604370 C7 C 0.475545760 0.602704370 0.632906560 C8 C 0.620552040 0.870524510 0.269171370 C9 C 0.757285330 0.764761270 0.439078930 C10 C 0.573362010 0.610793420 0.535305090 C11 C 0.604511710 0.831147890 0.479613290 C12 C 0.640903410 0.820987350 0.341851680 C13 C 0.873123220 0.816330470 0.494658640 C14 C 0.700558600 0.753176170 0.290557730 C15 C 0.844490420 0.756479210 0.441027330 C16 C 0.610480740 0.685879940 0.490120750 C17 C 0.454206160 0.746245930 0.637756040 C18 C 0.725333480 0.891924040 0.543493900 C19 C 0.697630250 0.832572280 0.490376680 C20 C 0.813574690 0.884017480 0.545867180 C21 C 0.930194780 0.940345280 0.605540280 C22 C 0.995425830 0.866195690 0.549447480 C23 C 0.339360970 0.513675380 0.777612730 C24 C 0.274127110 0.587826740 0.833689800 C25 C 0.676586900 0.888527380 -0.058244070 C26 C 0.741810660 0.814372310 -0.114330120 N1 N 0.757044120 0.769427620 -0.032917410 N2 N 0.641694360 0.900550970 0.066265120 N3 N 0.960277370 0.810948320 0.499055630 N4 N 0.844920760 0.942066850 0.598258550 N5 N 0.434485150 0.528430780 0.681894840 N6 N 0.319140060 0.659554260 0.781076620 O1 O 1.071924480 0.857232020 0.549717950 O2 O 0.952357670 0.993162470 0.652522100 O3 O 0.309132960 0.447360420 0.815023340 O4 O 0.189547480 0.583288700 0.917809150 O5 O 0.657451340 0.932893930 -0.119227330 O6 O 0.777007150 0.796952970 -0.222037870 H1 H 0.761015170 0.653239340 0.345044510 H2 H 0.785893130 0.682824110 0.126167880 H3 H 0.574542930 0.923068660 0.307893460 H4 H 0.618834550 0.558010550 0.496328010 H5 H 0.558206060 0.883778820 0.519429530 H6 H 0.891121070 0.704319090 0.401641940 H7 H 0.407490790 0.798261780 0.678049590 H8 H 0.679768900 0.944557740 0.583392270 H9 H 0.476594220 0.478999440 0.645872170 H10 H 0.275247280 0.707884670 0.818988470 H11 H 0.802689480 0.991289270 0.635600740 H12 H 1.004043640 0.762407810 0.462452630 H13 H 0.800157250 0.720750280 -0.071200500 H14 H 0.598817320 0.949640600 0.101924510 #END data_TH5_01834 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.4974 _cell_length_b 20.1928 _cell_length_c 39.8372 _cell_angle_alpha 90.0 _cell_angle_beta 41.6567 _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 0.454758910 1.312442650 0.443119570 C2 C 0.761762100 1.388968080 0.427912580 C3 C 0.307639420 1.397829990 0.449520260 C4 C 0.305710730 1.450308930 0.427035950 C5 C 0.680162000 1.361958720 0.394701370 C6 C 0.430222980 1.473923460 0.379473190 C7 C 0.637253570 1.365351750 0.475474610 C8 C 0.556794030 1.445085190 0.354345790 C9 C 0.534380960 1.259440920 0.401984740 C10 C 0.533727570 1.339902680 0.482557370 C11 C 0.685196780 1.356146470 0.355094520 C12 C 0.557756030 1.393312660 0.376810290 C13 C 0.580243760 1.151789300 0.366160430 C14 C 0.433018430 1.369654570 0.424458580 C15 C 0.494853090 1.194263440 0.408008420 C16 C 0.555426900 1.338301140 0.442349630 C17 C 0.782881980 1.387159830 0.387381140 C18 C 0.744012560 1.241513640 0.312835130 C19 C 0.659121240 1.283097160 0.354336150 C20 C 0.704760360 1.175401960 0.318598410 C21 C 0.757853590 1.065545990 0.279444950 C22 C 0.621453400 1.039678710 0.331547460 C23 C 0.715551010 1.392073690 0.511931520 C24 C 0.851942030 1.417950480 0.459829610 C25 C 0.304827420 1.558178630 0.379910760 C26 C 0.168429980 1.532313200 0.432015780 N1 N 0.182223960 1.480473650 0.450664490 N2 N 0.423420580 1.526219240 0.358529480 N3 N 0.545288780 1.085675810 0.370153050 N4 N 0.786498930 1.131416620 0.278018650 N5 N 0.620690320 1.368106470 0.514718610 N6 N 0.861884710 1.413849030 0.422583660 O1 O 0.584108110 0.983075440 0.338021240 O2 O 0.834131770 1.030496280 0.242510210 O3 O 0.693526470 1.392786030 0.547749780 O4 O 0.943541380 1.440228960 0.452241820 O5 O 0.307418250 1.603290480 0.359329830 O6 O 0.057384170 1.555880070 0.454847800 H1 H 0.357943610 1.294080120 0.480103270 H2 H 0.210666990 1.379919570 0.486350180 H3 H 0.652592720 1.463737780 0.317539730 H4 H 0.437718420 1.321747630 0.519529020 H5 H 0.782016180 1.374509720 0.318112180 H6 H 0.398674100 1.175488930 0.444661970 H7 H 0.879644910 1.405563380 0.350715040 H8 H 0.840613790 1.259296670 0.275852370 H9 H 0.531321390 1.351228320 0.549283770 H10 H 0.952335250 1.431083880 0.388457060 H11 H 0.876716620 1.147755150 0.243434780 H12 H 0.455679500 1.067909420 0.404262790 H13 H 0.091467040 1.463962020 0.485031810 H14 H 0.512489560 1.543808670 0.324201140 #END data_TH5_01835 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.2987 _cell_length_b 31.0349 _cell_length_c 13.427 _cell_angle_alpha 90.0 _cell_angle_beta 117.078 _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 0.167296570 0.870175280 0.349621160 C2 C 0.647321970 0.948215670 0.462585440 C3 C -0.133373220 0.902660280 0.197506560 C4 C -0.228608460 0.919441020 0.089228780 C5 C 0.420114280 0.901722210 0.328579680 C6 C -0.144612080 0.922471760 0.019511330 C7 C 0.563331390 0.945183990 0.532304770 C8 C 0.034708590 0.908726190 0.057999920 C9 C 0.229310840 0.826528620 0.326836300 C10 C 0.406683350 0.920222560 0.499662540 C11 C 0.322752290 0.875784540 0.220595050 C12 C 0.127715400 0.892206370 0.164983300 C13 C 0.274457190 0.749771090 0.338423310 C14 C 0.043565920 0.889169360 0.234825920 C15 C 0.209686020 0.786959750 0.367441440 C16 C 0.335969020 0.898685810 0.398423580 C17 C 0.574758810 0.926288540 0.360149050 C18 C 0.377782860 0.793024160 0.227945610 C19 C 0.313465430 0.829564750 0.256996120 C20 C 0.358464740 0.752801790 0.268712630 C21 C 0.408912540 0.673824340 0.277382860 C22 C 0.316891700 0.670504520 0.353751210 C23 C 0.793625880 0.992959190 0.673710470 C24 C 0.885626220 0.996283570 0.597329990 C25 C -0.421214930 0.953829080 -0.133817840 C26 C -0.513224790 0.950512200 -0.057441680 N1 N -0.407152240 0.933500800 0.047493860 N2 N -0.244439930 0.939372580 -0.087557940 N3 N 0.258135980 0.709106260 0.377043990 N4 N 0.420877550 0.714977520 0.242007300 N5 N 0.640179610 0.967535970 0.633453750 N6 N 0.802889700 0.973405710 0.498402940 O1 O 0.297742790 0.636450510 0.390520500 O2 O 0.466397720 0.642535370 0.250513180 O3 O 0.852061550 1.011356740 0.762548150 O4 O 1.020696520 1.017454930 0.622526340 O5 O -0.498738120 0.968110300 -0.227560210 O6 O -0.667398820 0.962034080 -0.087548090 H1 H 0.101987830 0.867818770 0.403833950 H2 H -0.199650260 0.900452190 0.250804070 H3 H 0.098477360 0.911212610 0.003361490 H4 H 0.342708750 0.918091120 0.554248540 H5 H 0.388071990 0.878142850 0.166388650 H6 H 0.144862430 0.784260260 0.421458860 H7 H 0.640829330 0.928848150 0.306798050 H8 H 0.443023950 0.795017080 0.174036850 H9 H 0.581035510 0.965652740 0.684689190 H10 H 0.865041630 0.975903490 0.448939940 H11 H 0.481833150 0.716656950 0.191739630 H12 H 0.197782260 0.706409370 0.427468470 H13 H -0.469604170 0.931518960 0.096880350 H14 H -0.185588100 0.941763470 -0.138867390 #END data_TH5_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 20.7795 _cell_length_b 10.5662 _cell_length_c 16.2757 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.275345590 0.237393280 0.291488910 C2 C 0.145583950 -0.032953650 0.399746720 C3 C 0.396529190 0.220737360 0.330459320 C4 C 0.452666500 0.147268760 0.331075280 C5 C 0.226802960 0.027180250 0.301939880 C6 C 0.451957870 0.024610270 0.298265260 C7 C 0.146290470 0.089704530 0.432555030 C8 C 0.395110840 -0.024709120 0.264807410 C9 C 0.256991390 0.234607390 0.200557230 C10 C 0.187599110 0.181476870 0.399676100 C11 C 0.274033320 0.010386670 0.230767370 C12 C 0.339921490 0.048443800 0.264451280 C13 C 0.226135060 0.318677740 0.068980610 C14 C 0.340631770 0.171324970 0.297319100 C15 C 0.242049820 0.337622550 0.151733420 C16 C 0.227512010 0.150059390 0.334808660 C17 C 0.186184180 -0.063972760 0.334022570 C18 C 0.240624560 0.092179940 0.086080950 C19 C 0.256279020 0.111726780 0.167688130 C20 C 0.225421880 0.196019440 0.036171560 C21 C 0.193590340 0.276936670 -0.100990490 C22 C 0.194369340 0.411303150 -0.065048800 C23 C 0.062593760 0.033467900 0.534896540 C24 C 0.061824010 -0.100904510 0.498960820 C25 C 0.567402810 -0.005940790 0.331547450 C26 C 0.568177690 0.128423270 0.367495520 N1 N 0.510276610 0.192494970 0.363730760 N2 N 0.508903990 -0.045111860 0.300174820 N3 N 0.210693980 0.419191010 0.017098920 N4 N 0.209310060 0.181582710 -0.046456220 N5 N 0.105096420 0.116376050 0.497919110 N6 N 0.103723610 -0.121225860 0.434360420 O1 O 0.181561180 0.503103150 -0.106067140 O2 O 0.180144410 0.256797160 -0.171955330 O3 O 0.028335320 0.063808580 0.591470780 O4 O 0.026930230 -0.182517310 0.525602390 O5 O 0.614758130 -0.072123590 0.330983030 O6 O 0.616176890 0.174179430 0.396888410 H1 H 0.275894890 0.332768760 0.317001560 H2 H 0.397593950 0.315579260 0.356010830 H3 H 0.395078190 -0.119771030 0.239566200 H4 H 0.187773440 0.276149380 0.425525810 H5 H 0.273480040 -0.084991210 0.205258670 H6 H 0.242459830 0.432961170 0.176525670 H7 H 0.185260790 -0.159200240 0.309073440 H8 H 0.239929490 -0.002383900 0.060078050 H9 H 0.105067100 0.204554980 0.522255690 H10 H 0.102677960 -0.210201200 0.411316450 H11 H 0.208593540 0.093565630 -0.071021890 H12 H 0.210999770 0.508323700 0.039921190 H13 H 0.511528470 0.280904550 0.387659190 H14 H 0.509135140 -0.133847910 0.276708580 #END data_TH5_01837 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 15.7284 _cell_length_b 20.9962 _cell_length_c 18.5375 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.250043450 0.936784840 0.981821290 C2 C 0.040048970 0.841637520 0.878971330 C3 C 0.250061110 0.941799960 1.122110540 C4 C 0.250050040 0.908381240 1.187540000 C5 C 0.172493800 0.841566960 0.943853700 C6 C 0.250040810 0.841615740 1.187538290 C7 C 0.040058990 0.908402370 0.878970420 C8 C 0.250040000 0.808199280 1.122107330 C9 C 0.327560190 0.908440930 0.943828390 C10 C 0.106845870 0.941816020 0.911687650 C11 C 0.250025520 0.813220710 0.981817390 C12 C 0.250047310 0.841557670 1.057777340 C13 C 0.459982930 0.908372850 0.878910230 C14 C 0.250058290 0.908443880 1.057779080 C15 C 0.393215460 0.941793760 0.911646870 C16 C 0.172502990 0.908452490 0.943854420 C17 C 0.106826610 0.808213430 0.911687990 C18 C 0.393193500 0.808194660 0.911635810 C19 C 0.327549840 0.841554590 0.943824080 C20 C 0.459971340 0.841607680 0.878903760 C21 C 0.596472070 0.838412780 0.811995730 C22 C 0.596483190 0.911551170 0.812000550 C23 C -0.096453260 0.911599870 0.812076450 C24 C -0.096468290 0.838460570 0.812083240 C25 C 0.250005900 0.838426640 1.321293040 C26 C 0.250009130 0.911565760 1.321294790 N1 N 0.250040660 0.939664240 1.253883150 N2 N 0.250021230 0.810330540 1.253880290 N3 N 0.527691310 0.939653330 0.845723110 N4 N 0.527667040 0.810319050 0.845708250 N5 N -0.027652130 0.939691240 0.845797840 N6 N -0.027667860 0.810359000 0.845793950 O1 O 0.652850500 0.942013640 0.784372050 O2 O 0.652837380 0.807943300 0.784374640 O3 O -0.152809420 0.942071410 0.784444430 O4 O -0.152841910 0.807997790 0.784464860 O5 O 0.249965900 0.807958160 1.376521500 O6 O 0.249963000 0.942032210 1.376524700 H1 H 0.250049510 0.988699790 0.981820870 H2 H 0.250070980 0.993483480 1.122709130 H3 H 0.250031050 0.756515740 1.122703900 H4 H 0.106241910 0.993499590 0.911390210 H5 H 0.250013890 0.761305760 0.981814420 H6 H 0.393834040 0.993477360 0.911352990 H7 H 0.106210340 0.756529900 0.911386780 H8 H 0.393793300 0.756511000 0.911331050 H9 H -0.028519270 0.987904630 0.845365000 H10 H -0.028552030 0.762145760 0.845367680 H11 H 0.528538690 0.762105590 0.845276270 H12 H 0.528574040 0.987866650 0.845292760 H13 H 0.250034140 0.987877640 1.254744500 H14 H 0.250011450 0.762117110 1.254740150 #END data_TH5_01838 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.8057 _cell_length_b 7.1549 _cell_length_c 36.0526 _cell_angle_alpha 90.0 _cell_angle_beta 97.1186 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.993120970 0.497559670 0.099834410 C2 C 0.884841050 0.414097260 0.209603980 C3 C 1.229971430 0.535183180 0.094701850 C4 C 1.349720370 0.457218090 0.100822640 C5 C 0.968751270 0.306229940 0.154664460 C6 C 1.367047490 0.278856670 0.116709980 C7 C 0.867509500 0.592455730 0.193716540 C8 C 1.264644630 0.178276610 0.126494190 C9 C 0.920615360 0.345688300 0.076542270 C10 C 0.901140060 0.627424580 0.158055040 C11 C 1.025187530 0.167463640 0.129237780 C12 C 1.146778580 0.256273930 0.120358450 C13 C 0.784179460 0.215418810 0.025249410 C14 C 1.129419840 0.434956190 0.104441670 C15 C 0.844313660 0.370296450 0.043168390 C16 C 0.951391330 0.484911870 0.138748610 C17 C 0.935819430 0.270511890 0.189846980 C18 C 0.878973320 0.013393470 0.074960900 C19 C 0.937969680 0.167004650 0.092458890 C20 C 0.801498900 0.037059580 0.041137760 C21 C 0.661688190 -0.105567930 -0.010991560 C22 C 0.642711950 0.089818020 -0.028395870 C23 C 0.780179030 0.711980480 0.249600390 C24 C 0.799175970 0.516597630 0.267006160 C25 C 1.594944690 0.293479980 0.113733470 C26 C 1.575964610 0.488874380 0.096332240 N1 N 1.454227460 0.552265200 0.091524510 N2 N 1.487793500 0.206756750 0.122301020 N3 N 0.706301540 0.232473720 -0.008426980 N4 N 0.739848300 -0.113033980 0.022351970 N5 N 0.816496340 0.731095840 0.214368800 N6 N 0.850059500 0.385587840 0.245143510 O1 O 0.576730640 0.115828410 -0.057483370 O2 O 0.611534020 -0.242339050 -0.025582680 O3 O 0.736532960 0.839201540 0.265736110 O4 O 0.771371310 0.481045760 0.297644870 O5 O 1.696616390 0.221659980 0.119449930 O6 O 1.661825030 0.579852750 0.087554610 H1 H 0.979645130 0.636249150 0.087481370 H2 H 1.217571770 0.673354410 0.082385540 H3 H 1.279073030 0.040311000 0.138776640 H4 H 0.887340950 0.765992170 0.146010100 H5 H 1.038658710 0.028778610 0.141593160 H6 H 0.830278290 0.507767250 0.030632860 H7 H 0.948844110 0.132936330 0.202398250 H8 H 0.891750970 -0.125274640 0.087024420 H9 H 0.803420210 0.860605380 0.203258810 H10 H 0.862024330 0.257502300 0.256980200 H11 H 0.751455460 -0.242697210 0.033484410 H12 H 0.692882810 0.360412710 -0.020239090 H13 H 1.443177780 0.681225850 0.080032940 H14 H 1.501768380 0.078108060 0.133750890 #END data_TH5_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,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 12.6048 _cell_length_b 18.2752 _cell_length_c 12.2614 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.576357640 0.765427060 0.396498940 C2 C 0.893512330 0.847885480 0.353164360 C3 C 0.452457060 0.764251730 0.226697750 C4 C 0.434390220 0.739101150 0.120350380 C5 C 0.760186140 0.754518330 0.334869130 C6 C 0.508537820 0.693145990 0.069664450 C7 C 0.819367230 0.893839730 0.403853400 C8 C 0.600831020 0.672295270 0.125271490 C9 C 0.593825160 0.693797280 0.458319630 C10 C 0.714992150 0.869784800 0.420020740 C11 C 0.713585040 0.680377630 0.302694070 C12 C 0.618039760 0.697370760 0.230210610 C13 C 0.569984050 0.604717560 0.600652100 C14 C 0.543757070 0.743407780 0.280988950 C15 C 0.544925950 0.672614770 0.554226820 C16 C 0.685906120 0.800556180 0.385647380 C17 C 0.863364140 0.777825630 0.318589490 C18 C 0.693305290 0.580660230 0.452811050 C19 C 0.668109800 0.647759810 0.407544650 C20 C 0.644136670 0.558764410 0.549971200 C21 C 0.623023400 0.464790080 0.694303230 C22 C 0.541795220 0.515130940 0.749824070 C23 C 0.953334010 0.992225930 0.425106170 C24 C 1.034555760 0.941886750 0.369568470 C25 C 0.399290200 0.686574040 -0.098302620 C26 C 0.318068490 0.736920930 -0.042781130 N1 N 0.343702870 0.758460200 0.061990140 N2 N 0.487337200 0.669439960 -0.036196590 N3 N 0.523014540 0.580728010 0.697192530 N4 N 0.666662530 0.491711110 0.599017950 N5 N 0.852825600 0.963087350 0.436934220 N6 N 0.996456980 0.874065610 0.338751640 O1 O 0.497783370 0.498203350 0.833550750 O2 O 0.646669220 0.405917880 0.731764520 O3 O 0.976281330 1.052911100 0.456029880 O4 O 1.125167320 0.960636120 0.354209990 O5 O 0.386568040 0.663809940 -0.189799530 O6 O 0.237682700 0.756108810 -0.088025130 H1 H 0.518704720 0.801161300 0.435912520 H2 H 0.394553670 0.799804340 0.265196140 H3 H 0.657725860 0.636702710 0.085294430 H4 H 0.658209080 0.905789510 0.459340460 H5 H 0.771244130 0.644647330 0.263282070 H6 H 0.487413580 0.707777710 0.594114920 H7 H 0.921376970 0.742680730 0.279438970 H8 H 0.750598830 0.544678130 0.414234570 H9 H 0.800166600 0.996888830 0.473663880 H10 H 1.050880810 0.841498220 0.302264750 H11 H 0.720048320 0.457934940 0.563360620 H12 H 0.469313960 0.613324630 0.734738880 H13 H 0.289441040 0.791626590 0.097521360 H14 H 0.540157080 0.636228150 -0.073865580 #END data_TH5_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,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 39.4865 _cell_length_b 7.5677 _cell_length_c 20.6977 _cell_angle_alpha 90.0 _cell_angle_beta 117.4136 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.114222670 0.728818300 0.159635520 C2 C 0.131816840 0.806248080 -0.028813620 C3 C 0.173673600 0.652899670 0.281895110 C4 C 0.209854890 0.703812670 0.335633940 C5 C 0.134924640 0.902473940 0.084554680 C6 C 0.225634080 0.865013620 0.329516370 C7 C 0.116036540 0.645050670 -0.022698040 C8 C 0.205249020 0.975467220 0.269652620 C9 C 0.089893710 0.888037110 0.157445120 C10 C 0.109698670 0.612808930 0.037531000 C11 C 0.143425340 1.027155340 0.148312630 C12 C 0.169557940 0.924196070 0.216861190 C13 C 0.036899360 1.043290130 0.158117110 C14 C 0.153749920 0.762705360 0.222990580 C15 C 0.055731220 0.884395630 0.160838980 C16 C 0.119116670 0.740983590 0.090682370 C17 C 0.141275730 0.935381220 0.025292210 C18 C 0.087303050 1.206962170 0.148589470 C19 C 0.105700560 1.049529920 0.151313740 C20 C 0.052676860 1.204490200 0.151994430 C21 C -0.001207020 1.372064850 0.152409120 C22 C -0.018491270 1.195476590 0.159113610 C23 C 0.112086620 0.538333420 -0.139278400 C24 C 0.129376830 0.714914900 -0.145974580 C25 C 0.284209230 0.811827640 0.445329280 C26 C 0.266924970 0.635231560 0.452027770 N1 N 0.231140330 0.598085750 0.396089880 N2 N 0.261707210 0.910351890 0.384239070 N3 N 0.002405120 1.047056610 0.161332560 N4 N 0.032967850 1.359325000 0.149469170 N5 N 0.107061060 0.520395540 -0.077797240 N6 N 0.137626450 0.832662080 -0.089647230 O1 O -0.048252740 1.187936510 0.162195090 O2 O -0.016565320 1.511643000 0.149918100 O3 O 0.103559780 0.423896970 -0.184751510 O4 O 0.135259330 0.747584920 -0.197021660 O5 O 0.315289430 0.860230760 0.490469670 O6 O 0.283606640 0.536497470 0.502745130 H1 H 0.101952680 0.603472760 0.164390370 H2 H 0.161716500 0.527844050 0.287150440 H3 H 0.217722570 1.099980020 0.265435290 H4 H 0.097469910 0.487578830 0.041744040 H5 H 0.155694920 1.152497140 0.143552440 H6 H 0.043273650 0.760323010 0.165581700 H7 H 0.153475620 1.059726640 0.020033860 H8 H 0.099272320 1.332462500 0.143851820 H9 H 0.095643430 0.403356460 -0.074132770 H10 H 0.149002660 0.948431210 -0.094811850 H11 H 0.044010820 1.476761990 0.145055850 H12 H -0.009341110 0.931675680 0.165752890 H13 H 0.220119970 0.481273830 0.401248600 H14 H 0.273474640 1.026365350 0.380567600 #END data_TH5_01841 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.5032 _cell_length_b 26.4181 _cell_length_c 19.5267 _cell_angle_alpha 90.0 _cell_angle_beta 131.7345 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.597485300 0.889304000 0.748614180 C2 C 1.317182940 0.927198060 0.990962050 C3 C 0.282403360 0.961734460 0.669105650 C4 C 0.211557160 1.009034840 0.625654560 C5 C 0.991060910 0.926012600 0.827371090 C6 C 0.353623310 1.034269970 0.613737700 C7 C 1.175122810 0.901961590 1.002879530 C8 C 0.566687180 1.012231850 0.645261920 C9 C 0.631656590 0.859056740 0.691342580 C10 C 0.939506710 0.888721660 0.926362310 C11 C 0.860412430 0.936006930 0.726560680 C12 C 0.635281420 0.965537820 0.688075830 C13 C 0.587189780 0.789102990 0.602150520 C14 C 0.492955980 0.940256640 0.700012530 C15 C 0.538566290 0.811758020 0.653082290 C16 C 0.848741600 0.900731620 0.839309980 C17 C 1.223784260 0.939221170 0.902514430 C18 C 0.822864920 0.862250900 0.629244110 C19 C 0.773987030 0.884336450 0.679406700 C20 C 0.729268810 0.814336090 0.590238690 C21 C 0.690060560 0.743414000 0.497736420 C22 C 0.534426170 0.715771430 0.510788110 C23 C 1.504653230 0.901992350 1.172063530 C24 C 1.660269840 0.929642460 1.159008750 C25 C 0.070248210 1.106353050 0.536558140 C26 C -0.085369990 1.078710710 0.549619260 N1 N 0.001067560 1.032365320 0.593236260 N2 N 0.276269820 1.081249780 0.570152930 N3 N 0.497814960 0.741503020 0.562136840 N4 N 0.773051300 0.790382630 0.539064910 N5 N 1.275360960 0.890754730 1.092097840 N6 N 1.550557160 0.939637100 1.069011860 O1 O 0.450614940 0.674473230 0.478266600 O2 O 0.735874180 0.725149070 0.454328010 O3 O 1.578705640 0.890978820 1.247124300 O4 O 1.863960330 0.941670550 1.223193410 O5 O 0.015298880 1.147141310 0.499506980 O6 O -0.269958390 1.096471440 0.523458200 H1 H 0.487024090 0.869681260 0.757882460 H2 H 0.171129550 0.942515530 0.677985710 H3 H 0.675366580 1.032083780 0.635696130 H4 H 0.831036600 0.869192910 0.936341630 H5 H 0.970888820 0.955629380 0.717299660 H6 H 0.428376170 0.791902650 0.661892820 H7 H 1.335262180 0.958760590 0.894042690 H8 H 0.932647650 0.881461730 0.619613830 H9 H 1.174936340 0.872536500 1.101786020 H10 H 1.655298300 0.957870710 1.061487350 H11 H 0.875346130 0.808141470 0.529867960 H12 H 0.394934300 0.722815910 0.570153560 H13 H -0.103370460 1.014601540 0.601361510 H14 H 0.376996240 1.099929920 0.561056980 #END data_TH5_01842 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.6781 _cell_length_b 16.6108 _cell_length_c 29.8036 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.522180050 0.855206260 0.850007840 C2 C 0.218559590 0.896082570 0.910557020 C3 C 0.585515180 0.957929610 0.789817860 C4 C 0.611218120 1.037841220 0.779459550 C5 C 0.403654380 0.924078200 0.902129620 C6 C 0.604086700 1.097589410 0.812538280 C7 C 0.225690690 0.836332850 0.877479800 C8 C 0.571241860 1.077488940 0.856009380 C9 C 0.593498130 0.838862450 0.890346970 C10 C 0.322593720 0.820516130 0.856657790 C11 C 0.508980460 0.965782900 0.911227420 C12 C 0.546020070 0.998472190 0.865944790 C13 C 0.720481350 0.767661110 0.935308430 C14 C 0.553166440 0.938615730 0.832806500 C15 C 0.660018980 0.773687140 0.896095310 C16 C 0.410798120 0.864221860 0.868991820 C17 C 0.308323980 0.940079580 0.922849060 C18 C 0.645741350 0.893239210 0.962289170 C19 C 0.586351320 0.898716980 0.923486480 C20 C 0.713345060 0.827405760 0.968388630 C21 C 0.843909700 0.756815160 1.016279020 C22 C 0.851724330 0.691365970 0.980041790 C23 C 0.035236300 0.804666570 0.884625660 C24 C 0.027422160 0.870126050 0.920858020 C25 C 0.663560790 1.202669360 0.759093840 C26 C 0.671364830 1.137218480 0.722856440 N1 N 0.644231630 1.060549710 0.736668850 N2 N 0.630415500 1.176290530 0.800746380 N3 N 0.788750510 0.703236160 0.942779720 N4 N 0.774923230 0.818969120 1.006861800 N5 N 0.134394630 0.794050820 0.866304750 N6 N 0.120582550 0.909788950 0.930382470 O1 O 0.909029910 0.633775270 0.984071110 O2 O 0.894718530 0.753758030 1.050494050 O3 O -0.040287310 0.765493880 0.873139100 O4 O -0.054613900 0.885496380 0.939553660 O5 O 0.684979300 1.272149580 0.751466010 O6 O 0.699274780 1.152170530 0.685036650 H1 H 0.527723130 0.808746620 0.824287330 H2 H 0.591306130 0.912134220 0.763966140 H3 H 0.565986830 1.124197580 0.881369620 H4 H 0.327260390 0.774136260 0.831090160 H5 H 0.503429290 1.012240870 0.936948560 H6 H 0.666127850 0.727110120 0.870694440 H7 H 0.301951540 0.986201360 0.948495010 H8 H 0.640800270 0.939159590 0.988104000 H9 H 0.138320530 0.750715970 0.842475900 H10 H 0.114208520 0.952753450 0.954323620 H11 H 0.770615630 0.861642400 1.031047040 H12 H 0.794739500 0.659617200 0.919190700 H13 H 0.649750810 1.018063200 0.712426080 H14 H 0.625647330 1.220095140 0.824278900 #END data_TH5_01843 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 23.1034 _cell_length_b 52.5366 _cell_length_c 10.6684 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.637437790 0.308934590 0.471105320 C2 C 0.594389270 0.242689890 0.252610940 C3 C 0.695320450 0.301863930 0.677492480 C4 C 0.745830870 0.292726770 0.734603600 C5 C 0.661065280 0.274667220 0.324658910 C6 C 0.789743390 0.281830840 0.661505490 C7 C 0.550476270 0.253586070 0.325704430 C8 C 0.783190620 0.280059970 0.531220690 C9 C 0.661950950 0.327306730 0.373499220 C10 C 0.562096540 0.275168660 0.398656140 C11 C 0.718706920 0.288769120 0.335820440 C12 C 0.733198240 0.289124420 0.475618630 C13 C 0.672016480 0.366582060 0.259674430 C14 C 0.689206870 0.300040500 0.548848630 C15 C 0.644983100 0.352226580 0.353624650 C16 C 0.617073380 0.285582780 0.397887010 C17 C 0.649970070 0.253364690 0.252387090 C18 C 0.732848600 0.330423110 0.207343510 C19 C 0.705941500 0.316390930 0.300265300 C20 C 0.715926030 0.355685820 0.186570260 C21 C 0.728360910 0.395660270 0.065832470 C22 C 0.680258430 0.407596350 0.145911960 C23 C 0.479688940 0.221137610 0.254837670 C24 C 0.527795940 0.209199690 0.174774400 C25 C 0.850157740 0.273775090 0.849561010 C26 C 0.802051170 0.285709330 0.929638140 N1 N 0.754181750 0.294095460 0.863860470 N2 N 0.839245930 0.272988160 0.722260590 N3 N 0.656567510 0.391772830 0.235768660 N4 N 0.741625430 0.370664790 0.094151710 N5 N 0.495830930 0.242337330 0.323084190 N6 N 0.580894750 0.221231310 0.181483850 O1 O 0.664488800 0.429289110 0.130850860 O2 O 0.752672760 0.407410360 -0.015928060 O3 O 0.431284010 0.212499280 0.257474590 O4 O 0.519472290 0.190613760 0.110720670 O5 O 0.894270860 0.265685490 0.895298490 O6 O 0.806082340 0.287560210 1.042092260 H1 H 0.603291580 0.317406760 0.527941980 H2 H 0.661588770 0.310265650 0.734932940 H3 H 0.817443770 0.271591260 0.475491590 H4 H 0.527796430 0.283455630 0.454909870 H5 H 0.752850050 0.280295660 0.278979800 H6 H 0.611038400 0.360842330 0.409691630 H7 H 0.683655900 0.244783070 0.195467610 H8 H 0.766884970 0.322168880 0.150227960 H9 H 0.463678170 0.249994900 0.375386060 H10 H 0.612165890 0.213150850 0.128226740 H11 H 0.773402430 0.363057090 0.040610600 H12 H 0.624922380 0.399901110 0.287799380 H13 H 0.722842450 0.301911790 0.917880630 H14 H 0.871331100 0.265070580 0.670707810 #END data_TH5_01844 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 11.8027 _cell_length_b 21.1532 _cell_length_c 27.8601 _cell_angle_alpha 90.0 _cell_angle_beta 85.0838 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.314786590 1.019334350 0.612277590 C2 C -0.027277210 1.010975920 0.569980310 C3 C 0.466408690 1.076836860 0.554563160 C4 C 0.501293350 1.132914310 0.530936820 C5 C 0.128298420 1.065421360 0.602195750 C6 C 0.434408280 1.187549900 0.537094380 C7 C 0.039604970 0.956339890 0.563824220 C8 C 0.332567200 1.186164620 0.566883460 C9 C 0.298114160 1.041003340 0.664750350 C10 C 0.151560520 0.956420970 0.576982830 C11 C 0.190999860 1.120448940 0.623673430 C12 C 0.298768480 1.130618600 0.590064940 C13 C 0.318050310 1.038444970 0.749934230 C14 C 0.365775640 1.075884590 0.583897000 C15 C 0.341446090 1.012414850 0.703901710 C16 C 0.195302650 1.010687110 0.596027490 C17 C 0.017722070 1.065752220 0.589302670 C18 C 0.207597450 1.121737730 0.716224690 C19 C 0.231104590 1.095736440 0.670919610 C20 C 0.251159060 1.093077730 0.756092650 C21 C 0.268588930 1.093001810 0.844184340 C22 C 0.341862040 1.033152640 0.837438270 C23 C -0.117638330 0.897656860 0.530338880 C24 C -0.190902810 0.957511100 0.537078570 C25 C 0.570949710 1.248886720 0.482780800 C26 C 0.644215090 1.189034070 0.476032430 N1 N 0.601943730 1.136444070 0.500967800 N2 N 0.472377870 1.242280410 0.512894960 N3 N 0.359617540 1.011512280 0.790597070 N4 N 0.230035330 1.117342860 0.802527020 N5 N -0.008628670 0.902928260 0.544471340 N6 N -0.138191700 1.008763650 0.556400410 O1 O 0.380895440 1.007112740 0.870882220 O2 O 0.246594880 1.116828980 0.883247030 O3 O -0.153369570 0.849567270 0.513831780 O4 O -0.287667630 0.959290240 0.526181030 O5 O 0.598111410 1.298064740 0.463032970 O6 O 0.732411100 1.188344880 0.450658350 H1 H 0.366791950 0.976850290 0.607489870 H2 H 0.518810640 1.034805970 0.549554000 H3 H 0.281414670 1.228720540 0.571405230 H4 H 0.202619110 0.913876530 0.572067360 H5 H 0.138987260 1.162930430 0.628460070 H6 H 0.393319360 0.970111030 0.699526540 H7 H -0.034771390 1.107795120 0.593921750 H8 H 0.155906770 1.164016970 0.721384110 H9 H 0.038637890 0.863112770 0.539814720 H10 H -0.187517450 1.047859350 0.560631580 H11 H 0.181868060 1.156779540 0.807538620 H12 H 0.408047340 0.972040120 0.786714880 H13 H 0.651133460 1.097365160 0.496164330 H14 H 0.424975770 1.282111970 0.516988680 #END data_TH5_01845 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 21.0262 _cell_length_b 24.7863 _cell_length_c 12.217 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.440669650 0.964768950 0.630778210 C2 C 0.373972080 0.816825610 0.486163430 C3 C 0.372907000 1.051220710 0.598810000 C4 C 0.314215830 1.077255740 0.611526170 C5 C 0.370526170 0.886148280 0.623824150 C6 C 0.263646230 1.050588090 0.663138920 C7 C 0.424542700 0.843491600 0.434552610 C8 C 0.271714310 0.997857090 0.702086310 C9 C 0.455969040 0.948311380 0.748453170 C10 C 0.448139860 0.891806900 0.478106920 C11 C 0.347079750 0.915414010 0.726298040 C12 C 0.329798060 0.972458930 0.689192190 C13 C 0.518734580 0.939498690 0.912095770 C14 C 0.380459460 0.999175200 0.637488120 C15 C 0.512372830 0.957278810 0.803771840 C16 C 0.421187180 0.912863260 0.572118750 C17 C 0.346944330 0.838445080 0.581386080 C18 C 0.411185150 0.903910910 0.907047540 C19 C 0.405308990 0.921593650 0.800158570 C20 C 0.468167130 0.912827770 0.963706530 C21 C 0.530494140 0.902501360 1.134802700 C22 C 0.585889420 0.931716480 1.078263980 C23 C 0.430470870 0.773276530 0.290252050 C24 C 0.375068090 0.744067120 0.346784710 C25 C 0.192991280 1.129817920 0.638763760 C26 C 0.248386910 1.159029680 0.582216130 N1 N 0.304064260 1.129681420 0.574033990 N2 N 0.206103600 1.078022530 0.674012950 N3 N 0.574542230 0.947502810 0.971552940 N4 N 0.476586160 0.895835340 1.071529220 N5 N 0.449976440 0.820531420 0.340010780 N6 N 0.352018250 0.768873340 0.439992990 O1 O 0.635698260 0.940145610 1.124343570 O2 O 0.534148680 0.886599740 1.227990920 O3 O 0.455005950 0.755922350 0.208144040 O4 O 0.353440440 0.702381470 0.311768340 O5 O 0.141731950 1.150884250 0.651209950 O6 O 0.243277790 1.204431430 0.547540340 H1 H 0.479991790 0.985503650 0.590644690 H2 H 0.411749120 1.072224410 0.558739750 H3 H 0.232262690 0.977573000 0.741918160 H4 H 0.487301450 0.912130860 0.437518140 H5 H 0.307758100 0.894675990 0.766425900 H6 H 0.551806790 0.977884580 0.764572520 H7 H 0.307814490 0.817481660 0.620707240 H8 H 0.372329760 0.883223470 0.947752320 H9 H 0.486519730 0.839327770 0.301833000 H10 H 0.315520520 0.749159310 0.476351320 H11 H 0.440484980 0.876519430 1.109885490 H12 H 0.611476660 0.966700910 0.935364550 H13 H 0.340140380 1.149453660 0.536575520 H14 H 0.169145760 1.059282600 0.711108000 #END data_TH5_01846 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 10.8697 _cell_length_b 21.1404 _cell_length_c 34.197 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.065760160 0.776892140 0.364535930 C2 C -0.168043660 0.672101950 0.442831120 C3 C 0.283382560 0.731014070 0.350265860 C4 C 0.353581800 0.680634160 0.335735570 C5 C -0.073148000 0.689501320 0.380203220 C6 C 0.295140710 0.626527300 0.321020820 C7 C -0.109607150 0.726209440 0.457545690 C8 C 0.166439770 0.622743000 0.320822100 C9 C -0.018938850 0.791186790 0.329963830 C10 C -0.032478040 0.762089650 0.433338920 C11 C -0.042398920 0.676755600 0.337303510 C12 C 0.097859010 0.672681410 0.335220220 C13 C -0.121331260 0.854794670 0.281564990 C14 C 0.156405740 0.726886600 0.349960830 C15 C -0.040474810 0.849777290 0.313327380 C16 C -0.014603340 0.743705780 0.394944550 C17 C -0.149417150 0.653816340 0.403893560 C18 C -0.157428130 0.741510040 0.283885160 C19 C -0.077489610 0.736982600 0.315223200 C20 C -0.179779230 0.800689060 0.266851820 C21 C -0.288045710 0.863720280 0.216272650 C22 C -0.224021860 0.922990990 0.232391210 C23 C -0.204710960 0.710814730 0.522787870 C24 C -0.268717860 0.651537960 0.506669480 C25 C 0.495651400 0.576311170 0.305679960 C26 C 0.559671410 0.635581140 0.321802310 N1 N 0.481802100 0.682361690 0.335368300 N2 N 0.368594620 0.577548830 0.306864470 N3 N -0.146266340 0.912692530 0.263721410 N4 N -0.259492440 0.807882000 0.235220790 N5 N -0.130769760 0.742641220 0.496453650 N6 N -0.243977610 0.637831060 0.467948700 O1 O -0.240910630 0.974774080 0.218511150 O2 O -0.358255900 0.866122790 0.188959860 O3 O -0.218481410 0.728088610 0.556150090 O4 O -0.335801920 0.619422390 0.526604240 O5 O 0.552928670 0.531945070 0.292929670 O6 O 0.670286420 0.640592410 0.322487860 H1 H 0.111199640 0.818964380 0.375978360 H2 H 0.329529840 0.772686650 0.361590060 H3 H 0.122109050 0.580645140 0.309366580 H4 H 0.012324340 0.803893350 0.445018530 H5 H -0.087843420 0.634682870 0.325863780 H6 H 0.004299210 0.891954070 0.324494250 H7 H -0.195095690 0.611852180 0.392790920 H8 H -0.203145770 0.699919400 0.272273250 H9 H -0.089203300 0.781600380 0.507493360 H10 H -0.286801350 0.598641570 0.457737080 H11 H -0.302373550 0.769232040 0.224273910 H12 H -0.104744520 0.952186600 0.274027510 H13 H 0.525311890 0.721123630 0.345905580 H14 H 0.327701400 0.538169060 0.296145470 #END data_TH5_01847 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 27.8847 _cell_length_b 16.5347 _cell_length_c 13.1045 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.818167490 0.997923960 0.900142750 C2 C 0.919762840 0.881684140 1.099356390 C3 C 0.831387000 1.150507160 0.860247160 C4 C 0.861481240 1.210270260 0.819667340 C5 C 0.895885410 0.935854160 0.936752600 C6 C 0.906153590 1.188979330 0.778611910 C7 C 0.875090420 0.902971940 1.140411350 C8 C 0.920779000 1.107903620 0.778096270 C9 C 0.814151200 0.938843900 0.810830060 C10 C 0.840670220 0.940953600 1.078990430 C11 C 0.900843550 0.958519760 0.824161890 C12 C 0.890855950 1.049305040 0.818306340 C13 C 0.774937760 0.853319750 0.688000860 C14 C 0.846102430 1.070634290 0.859434090 C15 C 0.772371990 0.907092610 0.770465080 C16 C 0.851132640 0.957182320 0.977882180 C17 C 0.930063480 0.898353060 0.996835280 C18 C 0.861762200 0.864481230 0.688318450 C19 C 0.858904360 0.917511790 0.769702330 C20 C 0.819609890 0.832024090 0.646949630 C21 C 0.781280610 0.742879800 0.518413090 C22 C 0.732344310 0.766206030 0.563385350 C23 C 0.897608190 0.848114250 1.309936550 C24 C 0.946547410 0.824800680 1.264964410 C25 C 0.924102560 1.331919840 0.735727820 C26 C 0.875167290 1.355243920 0.780709940 N1 N 0.848393500 1.291648590 0.818602390 N2 N 0.934930250 1.250405880 0.739074080 N3 N 0.733936530 0.819582950 0.644457200 N4 N 0.820473390 0.778327700 0.564937440 N5 N 0.866387150 0.885241660 1.242764430 N6 N 0.952921910 0.843997870 1.163233370 O1 O 0.695252470 0.739529810 0.529854750 O2 O 0.784957480 0.696781800 0.447404600 O3 O 0.887398030 0.834745770 1.397856790 O4 O 0.977111970 0.792018180 1.315420030 O5 O 0.951024270 1.381648290 0.700117670 O6 O 0.861321280 1.424405600 0.782585600 H1 H 0.783431600 1.014477430 0.932068030 H2 H 0.796875830 1.167631050 0.891842520 H3 H 0.955431220 1.092065900 0.746133870 H4 H 0.806199540 0.957185640 1.111521560 H5 H 0.935580370 0.941963300 0.792243670 H6 H 0.737610090 0.923184160 0.801677990 H7 H 0.964754450 0.881620790 0.965802150 H8 H 0.896162780 0.847601540 0.655976160 H9 H 0.834285020 0.900252480 1.273486130 H10 H 0.985340180 0.828269260 1.134661660 H11 H 0.852472300 0.762385600 0.534475670 H12 H 0.701417340 0.834389830 0.673292850 H13 H 0.816239020 1.307950670 0.848000570 H14 H 0.967292050 1.235958150 0.709166360 #END data_TH5_01848 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 38.8529 _cell_length_b 14.3891 _cell_length_c 12.3066 _cell_angle_alpha 90.0 _cell_angle_beta 100.8328 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.164638990 0.711337110 0.086007580 C2 C 0.220474860 0.462948540 0.029359080 C3 C 0.149179930 0.828177730 -0.077332870 C4 C 0.131732490 0.844306240 -0.186079780 C5 C 0.168045020 0.555169130 0.010366150 C6 C 0.112608580 0.772679860 -0.246873020 C7 C 0.239598620 0.534572370 0.090155190 C8 C 0.110913040 0.684849580 -0.198984200 C9 C 0.134990730 0.674596880 0.140047640 C10 C 0.222742960 0.616957720 0.111034480 C11 C 0.129246400 0.578776020 -0.026503070 C12 C 0.128212090 0.669528710 -0.091609870 C13 C 0.098196130 0.663691010 0.276407670 C14 C 0.147369980 0.741285110 -0.030706000 C15 C 0.126312070 0.705008880 0.238048200 C16 C 0.187203440 0.626923460 0.071269830 C17 C 0.184474460 0.473630920 -0.010622030 C18 C 0.088046840 0.561675920 0.116407290 C19 C 0.115832900 0.602838460 0.079146990 C20 C 0.079073690 0.592060490 0.215619380 C21 C 0.040249670 0.577474150 0.353322400 C22 C 0.061198300 0.655940040 0.419915390 C23 C 0.294536100 0.442856620 0.112599380 C24 C 0.273587120 0.364397770 0.045989940 C25 C 0.095603560 0.875511850 -0.409885620 C26 C 0.116555430 0.953973630 -0.343291800 N1 N 0.132710460 0.930569420 -0.237007460 N2 N 0.095665370 0.791819440 -0.354773330 N3 N 0.088353490 0.691712670 0.374635340 N4 N 0.051311290 0.552951040 0.256881190 N5 N 0.275356520 0.520950040 0.128323910 N6 N 0.238310740 0.382201940 0.010562270 O1 O 0.054270960 0.684011020 0.505716070 O2 O 0.015866130 0.540186110 0.383633690 O3 O 0.325569240 0.436252890 0.148427440 O4 O 0.287167830 0.292432660 0.026312120 O5 O 0.080239200 0.886691920 -0.503749370 O6 O 0.118649800 1.030520480 -0.381677630 H1 H 0.179509780 0.767030000 0.133280270 H2 H 0.163911030 0.884099410 -0.030986150 H3 H 0.096037730 0.629877670 -0.246761030 H4 H 0.237788640 0.671978750 0.158181530 H5 H 0.114377900 0.523078720 -0.073774170 H6 H 0.140945650 0.760408900 0.285733080 H7 H 0.169911750 0.417758900 -0.057593560 H8 H 0.073075040 0.506175100 0.069979120 H9 H 0.289512970 0.572059910 0.172356630 H10 H 0.224847480 0.329870860 -0.033218630 H11 H 0.037257430 0.501155410 0.213885490 H12 H 0.101920370 0.743362830 0.419440960 H13 H 0.146421300 0.982972290 -0.194142150 H14 H 0.081752790 0.740778960 -0.399706050 #END data_TH5_01849 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.5803 _cell_length_b 20.174 _cell_length_c 26.1797 _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 0.551124920 0.887588520 0.154937030 C2 C 0.644650220 0.693158640 0.208637490 C3 C 0.680550730 0.940788160 0.084753190 C4 C 0.726293390 0.936543640 0.035309510 C5 C 0.561076220 0.766983590 0.146676510 C6 C 0.698964660 0.882300580 0.004103130 C7 C 0.671975440 0.747400530 0.239844750 C8 C 0.625867800 0.832244480 0.022308310 C9 C 0.421639880 0.881206180 0.144714960 C10 C 0.643527590 0.811800940 0.224236140 C11 C 0.500547420 0.787199330 0.097183370 C12 C 0.581102890 0.836823510 0.071156210 C13 C 0.220223730 0.909578330 0.149861940 C14 C 0.608479160 0.891165300 0.102418620 C15 C 0.335452260 0.922397400 0.162870700 C16 C 0.588453230 0.821323780 0.177939510 C17 C 0.588845130 0.703257680 0.161788120 C18 C 0.280763740 0.813851940 0.100430790 C19 C 0.394260540 0.826863610 0.113453680 C20 C 0.192893360 0.855332980 0.118658670 C21 C -0.015996420 0.882043660 0.122498710 C22 C 0.013942470 0.941465730 0.156682070 C23 C 0.759378160 0.673840240 0.305179100 C24 C 0.729453630 0.614419980 0.270990140 C25 C 0.819154070 0.926527080 -0.066526380 C26 C 0.849098950 0.985945610 -0.032339400 N1 N 0.799355970 0.985181980 0.015637690 N2 N 0.746418660 0.880105500 -0.044813170 N3 N 0.130066020 0.949527090 0.167128800 N4 N 0.077122790 0.844444050 0.106684910 N5 N 0.727496350 0.735046640 0.286131770 N6 N 0.674554720 0.629972420 0.225681360 O1 O -0.059303770 0.978314930 0.173123610 O2 O -0.114182310 0.869394840 0.110454480 O3 O 0.807381790 0.667148830 0.345786140 O4 O 0.752538920 0.558224830 0.283110390 O5 O 0.856872670 0.921096470 -0.109311240 O6 O 0.911775210 1.030015420 -0.046639920 H1 H 0.572374580 0.929765330 0.179203380 H2 H 0.702245430 0.982988160 0.108600880 H3 H 0.605257370 0.790463280 -0.002157430 H4 H 0.665068940 0.853450130 0.248678610 H5 H 0.479300700 0.745019180 0.072919980 H6 H 0.355681830 0.964520140 0.187049330 H7 H 0.568072700 0.660927530 0.137916680 H8 H 0.258680010 0.771990220 0.076300480 H9 H 0.747776970 0.773727640 0.309078540 H10 H 0.655377820 0.590314170 0.203554150 H11 H 0.056051980 0.805461930 0.084184230 H12 H 0.148466650 0.988884910 0.189699190 H13 H 0.819886100 1.024648600 0.037730940 H14 H 0.727469050 0.841235190 -0.067792750 #END data_TH5_01850 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.1244 _cell_length_b 18.3488 _cell_length_c 13.1165 _cell_angle_alpha 90.0 _cell_angle_beta 63.0032 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.345695300 0.568577950 0.788785070 C2 C 0.540494290 0.757988510 0.744471220 C3 C 0.205391710 0.536354010 0.996009400 C4 C 0.115453130 0.558013970 1.095179030 C5 C 0.376425570 0.700157270 0.776663720 C6 C 0.069685090 0.626509180 1.099873130 C7 C 0.586263980 0.689494220 0.739772900 C8 C 0.113809610 0.673416800 1.005404120 C9 C 0.308094340 0.578425230 0.697207690 C10 C 0.526464720 0.626018160 0.753654870 C11 C 0.260992940 0.695343710 0.797471890 C12 C 0.202583160 0.651607840 0.907867460 C13 C 0.277026800 0.545647980 0.537345490 C14 C 0.248432620 0.582988200 0.903164060 C15 C 0.315576910 0.527923500 0.615608860 C16 C 0.422276940 0.631539140 0.771959740 C17 C 0.434876310 0.763081580 0.763054090 C18 C 0.224004530 0.664986460 0.624992270 C19 C 0.262246950 0.647045280 0.701907010 C20 C 0.231265590 0.614144590 0.542033690 C21 C 0.197089380 0.583561670 0.377481850 C22 C 0.247222300 0.508527550 0.372343540 C23 C 0.757533260 0.745899580 0.706343960 C24 C 0.707390700 0.820933730 0.711501370 C25 C -0.069510130 0.603980640 1.298030330 C26 C -0.019367760 0.528949080 1.292891210 N1 N 0.068938820 0.513122430 1.191152620 N2 N -0.019719330 0.645807260 1.200247170 N3 N 0.282606600 0.496762750 0.453415030 N4 N 0.193963940 0.629452150 0.462494180 N5 N 0.691572570 0.686999430 0.721115260 N6 N 0.602913790 0.819681690 0.730206390 O1 O 0.254899150 0.463294810 0.302160310 O2 O 0.162983210 0.600835530 0.311592780 O3 O 0.848242000 0.739283230 0.690470720 O4 O 0.756319790 0.876830510 0.699939130 O5 O -0.146953490 0.624592580 1.381912160 O6 O -0.055029120 0.487052420 1.372495710 H1 H 0.381285840 0.515318740 0.785133010 H2 H 0.240207070 0.483215330 0.993258100 H3 H 0.077769070 0.726324550 1.009923460 H4 H 0.562650230 0.573262650 0.749873500 H5 H 0.225409970 0.748605490 0.801121630 H6 H 0.350858340 0.474748380 0.611243690 H7 H 0.400202890 0.816370670 0.766537600 H8 H 0.188439010 0.717859690 0.627884580 H9 H 0.725711360 0.637920150 0.717504240 H10 H 0.570945150 0.869526710 0.733390070 H11 H 0.160707810 0.678696850 0.464823390 H12 H 0.315453960 0.447083460 0.448964530 H13 H 0.101117800 0.463498480 1.189041930 H14 H -0.053649740 0.695104670 1.204912610 #END data_TH5_01851 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 12.8923 _cell_length_b 24.0536 _cell_length_c 21.239 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.298184190 0.058940430 0.393413330 C2 C 0.570333180 0.156467120 0.433399500 C3 C 0.160815970 0.048967540 0.482502560 C4 C 0.091383800 0.075392220 0.523499460 C5 C 0.389630040 0.147168360 0.407242640 C6 C 0.081344420 0.133414750 0.522451410 C7 C 0.580374360 0.098445240 0.434445490 C8 C 0.140728840 0.165073290 0.480406840 C9 C 0.262948590 0.081134030 0.329454410 C10 C 0.494287720 0.064687470 0.421782160 C11 C 0.279605560 0.166323840 0.391473640 C12 C 0.209072860 0.138657230 0.440108590 C13 C 0.210047180 0.077028180 0.220945130 C14 C 0.219128840 0.080529720 0.441157670 C15 C 0.241740370 0.050083810 0.276184470 C16 C 0.399688500 0.089041570 0.408292000 C17 C 0.474195180 0.180794630 0.419687720 C18 C 0.221661930 0.166188540 0.274084220 C19 C 0.252894550 0.139261730 0.328403380 C20 C 0.200014600 0.135050730 0.219895250 C21 C 0.145004600 0.133533560 0.108001080 C22 C 0.155998500 0.069972510 0.109150530 C23 C 0.767116020 0.105314750 0.461442750 C24 C 0.756114010 0.168876350 0.460302640 C25 C -0.050779410 0.130835840 0.607291740 C26 C -0.039775430 0.067274680 0.608443260 N1 N 0.030789270 0.045551770 0.566094400 N2 N 0.011342540 0.157949240 0.564065250 N3 N 0.187706110 0.047714310 0.165960780 N4 N 0.168275390 0.160113000 0.163926460 N5 N 0.677463140 0.076039240 0.448308850 N6 N 0.658014390 0.188435270 0.446277190 O1 O 0.138065190 0.041726280 0.063445510 O2 O 0.117894620 0.158239540 0.061342010 O3 O 0.848612050 0.082817470 0.473036840 O4 O 0.828440510 0.199333860 0.470954460 O5 O -0.109699640 0.155106310 0.641876850 O6 O -0.089520050 0.038590400 0.643992230 H1 H 0.305993240 0.013823890 0.394227720 H2 H 0.167997140 0.004027970 0.483691470 H3 H 0.132370270 0.209965020 0.479975860 H4 H 0.502892420 0.019815040 0.422714520 H5 H 0.271804770 0.211440810 0.390659930 H6 H 0.249263240 0.005148800 0.276497650 H7 H 0.467256120 0.225753290 0.418995760 H8 H 0.213653750 0.211085360 0.272771850 H9 H 0.685910930 0.034201410 0.449234420 H10 H 0.651957070 0.230396790 0.445696740 H11 H 0.160674970 0.201985270 0.162449840 H12 H 0.194608010 0.005787080 0.165998410 H13 H 0.037203900 0.003618190 0.567403700 H14 H 0.003247840 0.199814800 0.563856410 #END data_TH5_01852 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 28.9224 _cell_length_b 14.2671 _cell_length_c 19.3996 _cell_angle_alpha 90.0 _cell_angle_beta 140.221 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.253085030 1.085739300 0.301152880 C2 C 0.351703810 1.342978800 0.482044560 C3 C 0.118063300 1.092278990 0.109191460 C4 C 0.066013220 1.130159780 0.005103360 C5 C 0.307847560 1.239233690 0.343460710 C6 C 0.086412880 1.195172210 -0.022088690 C7 C 0.331306960 1.277966180 0.509239680 C8 C 0.158883340 1.222373890 0.054779680 C9 C 0.308350630 1.046382830 0.313563990 C10 C 0.298972430 1.193084220 0.452983770 C11 C 0.290839610 1.206059590 0.250829380 C12 C 0.209905130 1.184644570 0.157324170 C13 C 0.388001930 0.932071460 0.354482930 C14 C 0.189468810 1.119513190 0.184564690 C15 C 0.337636280 0.957201380 0.347445270 C16 C 0.287412160 1.174104360 0.370703030 C17 C 0.339789920 1.323179730 0.398565600 C18 C 0.378463190 1.087294790 0.293045270 C19 C 0.328789520 1.111513620 0.286326710 C20 C 0.408405690 0.997085110 0.327298460 C21 C 0.491455720 0.882296560 0.368191740 C22 C 0.469106230 0.811078000 0.397974890 C23 C 0.375573460 1.381853400 0.653378740 C24 C 0.397911670 1.453077010 0.623580620 C25 C -0.039891380 1.209210400 -0.208336650 C26 C -0.062239250 1.137997380 -0.178546050 N1 N -0.006674750 1.105118070 -0.073891720 N2 N 0.032841470 1.231057140 -0.126566420 N3 N 0.419154510 0.843134440 0.388153590 N4 N 0.458681670 0.969077080 0.335497070 N5 N 0.344181200 1.300575960 0.592823460 N6 N 0.383698440 1.426510460 0.540149430 O1 O 0.493690060 0.732732960 0.427807150 O2 O 0.534649150 0.863279020 0.373193050 O3 O 0.384956570 1.396356850 0.724781210 O4 O 0.425897090 1.526923520 0.670148270 O5 O -0.083140040 1.243410930 -0.297105880 O6 O -0.124107930 1.112874930 -0.242492350 H1 H 0.237224360 1.035188260 0.322299480 H2 H 0.101703870 1.041998990 0.129414050 H3 H 0.174105640 1.272750600 0.032904000 H4 H 0.283382820 1.143236750 0.474671770 H5 H 0.306702780 1.256614940 0.229689520 H6 H 0.322208140 0.906347100 0.368677600 H7 H 0.355784610 1.373983510 0.378155360 H8 H 0.394625280 1.137096670 0.272191510 H9 H 0.329745200 1.254312960 0.613382120 H10 H 0.398715700 1.474146000 0.521424570 H11 H 0.473941210 1.015265950 0.316132600 H12 H 0.404952140 0.795430210 0.408063570 H13 H -0.022226190 1.058251610 -0.055440060 H14 H 0.046752890 1.278077400 -0.147392250 #END data_TH5_01853 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 34.4808 _cell_length_b 14.1715 _cell_length_c 46.256 _cell_angle_alpha 90.0 _cell_angle_beta 175.7395 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.107317950 0.294427020 0.415150220 C2 C 0.340844690 -0.004762650 0.598414790 C3 C -0.641009330 0.349641950 -0.175233980 C4 C -1.175980050 0.348971990 -0.579235700 C5 C -0.118995400 0.139578970 0.266590960 C6 C -1.523206040 0.299662300 -0.819453760 C7 C 0.688081110 0.044546300 0.838641550 C8 C -1.335822840 0.250968760 -0.655920720 C9 C 0.110322850 0.330122600 0.448568400 C10 C 0.630170900 0.142031540 0.791671180 C11 C -0.535294830 0.203167630 -0.029422250 C12 C -0.807232130 0.251994340 -0.256903010 C13 C 0.367011830 0.426800410 0.679695580 C14 C -0.459379940 0.301394760 -0.016251480 C15 C 0.411203370 0.402710490 0.683268290 C16 C 0.228860310 0.188976900 0.507245170 C17 C -0.064673580 0.043359930 0.310961460 C18 C -0.283558080 0.304034830 0.202621510 C19 C -0.237516430 0.280721700 0.207927230 C20 C 0.019815580 0.377487070 0.439500200 C21 C 0.268106580 0.474838170 0.666461600 C22 C 0.648458980 0.528856560 0.929595810 C23 C 1.178399920 -0.101927700 1.191981680 C24 C 0.797981780 -0.155946060 0.928795390 C25 C -2.278092250 0.346372630 -1.410998130 C26 C -1.897713150 0.400383250 -1.147845030 N1 N -1.379486580 0.396415700 -0.754397250 N2 N -2.052111160 0.300894980 -1.219733210 N3 N 0.661094420 0.499358080 0.910522230 N4 N -0.011463120 0.403828120 0.445238150 N5 N 1.085725010 -0.006170150 1.120743100 N6 N 0.413111010 -0.101686800 0.655415550 O1 O 0.916279630 0.592525690 1.137668820 O2 O 0.218985280 0.493515110 0.655263990 O3 O 1.532522270 -0.140876380 1.442811240 O4 O 0.835127200 -0.239900490 0.960324580 O5 O -2.741387280 0.344110380 -1.760132720 O6 O -2.044093240 0.443111250 -1.277733490 H1 H 0.377321560 0.332767170 0.601944980 H2 H -0.375518800 0.388034560 0.008128800 H3 H -1.607911540 0.213015690 -0.844467300 H4 H 0.901077440 0.179536470 0.979152760 H5 H -0.805275450 0.164821150 -0.216200180 H6 H 0.681154950 0.441329730 0.870271200 H7 H -0.331341730 0.004524420 0.126538720 H8 H -0.551137670 0.266305010 0.017752910 H9 H 1.339532030 0.028483020 1.296425480 H10 H 0.165386760 -0.138249610 0.484123070 H11 H -0.260500260 0.368861540 0.273304370 H12 H 0.913548570 0.535605200 1.085530510 H13 H -1.133481910 0.432327450 -0.584653760 H14 H -2.307604650 0.265600170 -1.396935400 #END data_TH5_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 12.2532 _cell_length_b 11.5503 _cell_length_c 25.4591 _cell_angle_alpha 90.0 _cell_angle_beta 78.3053 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.732281170 0.667895550 0.919360570 C2 C 0.413800730 0.838032230 0.960830410 C3 C 0.744368210 0.481543940 0.860986320 C4 C 0.731787900 0.430770540 0.812579870 C5 C 0.584100570 0.791437980 0.899071660 C6 C 0.697806220 0.498257840 0.773024950 C7 C 0.447782890 0.770549210 1.000385870 C8 C 0.676366070 0.616587960 0.781835770 C9 C 0.812401860 0.767401260 0.899662050 C10 C 0.550677420 0.713243080 0.989061890 C11 C 0.669389550 0.792796220 0.846156090 C12 C 0.688985520 0.666000470 0.829726670 C13 C 0.973873310 0.888531530 0.894665390 C14 C 0.723030830 0.598391630 0.869352640 C15 C 0.909446780 0.793703610 0.916963810 C16 C 0.618143220 0.723830620 0.938698140 C17 C 0.482676850 0.848284950 0.909908190 C18 C 0.841443860 0.928755940 0.837817840 C19 C 0.778357110 0.835013730 0.860036950 C20 C 0.939888520 0.956023990 0.855113330 C21 C 1.104743310 1.084031000 0.848107370 C22 C 1.141970060 1.010098400 0.891436340 C23 C 0.273841680 0.815440430 1.065900980 C24 C 0.236610360 0.889357860 1.022567380 C25 C 0.705209990 0.328628580 0.712660210 C26 C 0.742427030 0.254697010 0.755992940 N1 N 0.752191640 0.313415360 0.802108730 N2 N 0.686362670 0.444146270 0.725485740 N3 N 1.072367920 0.918804470 0.910662060 N4 N 1.006531760 1.049550110 0.834045210 N5 N 0.376619930 0.762781940 1.050477370 N6 N 0.310796280 0.893513720 0.973854780 O1 O 1.226216550 1.030831640 0.907373330 O2 O 1.157985850 1.166345130 0.827939960 O3 O 0.216864850 0.804526980 1.110226630 O4 O 0.148609420 0.940015320 1.030788380 O5 O 0.693402760 0.288047060 0.670469410 O6 O 0.761615670 0.152517840 0.749906490 H1 H 0.758702850 0.615421290 0.950118400 H2 H 0.770717540 0.428530650 0.891344160 H3 H 0.650098950 0.668057100 0.750955100 H4 H 0.576196950 0.661215300 1.019966100 H5 H 0.642960650 0.845273280 0.815401140 H6 H 0.936498250 0.742014370 0.947558660 H7 H 0.455587970 0.900743770 0.879573000 H8 H 0.815878240 0.981560820 0.807177930 H9 H 0.400034930 0.714362980 1.079450980 H10 H 0.285128910 0.942551110 0.945697830 H11 H 0.983063730 1.099087950 0.805448550 H12 H 1.097975410 0.870873540 0.939193960 H13 H 0.776772660 0.263565550 0.830299770 H14 H 0.661877910 0.491767310 0.696546190 #END data_TH5_01855 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 10.6536 _cell_length_b 13.2065 _cell_length_c 18.5958 _cell_angle_alpha 49.9029 _cell_angle_beta 60.3991 _cell_angle_gamma 79.968 _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 0.156408380 0.057618200 0.659241380 C2 C 0.206094910 -0.181153740 0.940870950 C3 C -0.093431350 0.132762800 0.680228060 C4 C -0.194612700 0.204006450 0.704472140 C5 C 0.200535540 0.030310680 0.787496880 C6 C -0.165942830 0.271626460 0.731430510 C7 C 0.177430610 -0.248773520 0.913911450 C8 C -0.036064230 0.268070000 0.734176270 C9 C 0.299440390 0.166624190 0.568426190 C10 C 0.160262290 -0.176024240 0.823070210 C11 C 0.209468820 0.182762210 0.709134670 C12 C 0.063198630 0.197511050 0.710141720 C13 C 0.523042820 0.303851640 0.393767830 C14 C 0.034478320 0.129771140 0.683132450 C15 C 0.395955000 0.200843990 0.468356130 C16 C 0.171815830 -0.037431510 0.760489950 C17 C 0.217625460 -0.040710640 0.877017470 C18 C 0.453334580 0.336144030 0.522303460 C19 C 0.328165790 0.234363620 0.595434320 C20 C 0.551719000 0.371465490 0.420728210 C21 C 0.783532900 0.516089520 0.241953880 C22 C 0.752122080 0.442018080 0.212421520 C23 C 0.181852310 -0.469908330 1.070731350 C24 C 0.213239830 -0.395834480 1.100270810 C25 C -0.400764710 0.351277010 0.754720790 C26 C -0.432176890 0.277192710 0.725197390 N1 N -0.325193970 0.210232140 0.702749860 N2 N -0.269658670 0.341219350 0.754973820 N3 N 0.623912200 0.342297810 0.291825950 N4 N 0.679464950 0.473272340 0.344054190 N5 N 0.166854050 -0.388542750 0.979708120 N6 N 0.222393580 -0.257552760 1.031926750 O1 O 0.834197380 0.469545570 0.125770210 O2 O 0.891762530 0.605342370 0.179899040 O3 O 0.171186450 -0.590738750 1.123702560 O4 O 0.228705580 -0.454953920 1.177859630 O5 O -0.485225610 0.413662220 0.776135140 O6 O -0.542815720 0.277843880 0.722025620 H1 H 0.134117700 0.005036340 0.638280420 H2 H -0.116677120 0.080762840 0.659454120 H3 H -0.014927920 0.320754460 0.755145300 H4 H 0.138093520 -0.229344320 0.802909460 H5 H 0.231760920 0.235334800 0.730102000 H6 H 0.374785760 0.149134830 0.446681660 H7 H 0.239847300 0.010661290 0.898591360 H8 H 0.476563250 0.389114450 0.542370520 H9 H 0.146198190 -0.438771310 0.961251750 H10 H 0.243125360 -0.210120270 1.052411320 H11 H 0.701651500 0.523012500 0.362363030 H12 H 0.604691660 0.294373620 0.271202510 H13 H -0.347426860 0.161876060 0.683439920 H14 H -0.250478230 0.390538010 0.774586550 #END data_TH5_01856 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 12.3698 _cell_length_b 22.7152 _cell_length_c 28.6965 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.063130870 0.622747850 0.925412500 C2 C -0.070384080 0.471985710 0.855028610 C3 C 0.243366400 0.608087590 0.970752510 C4 C 0.352762980 0.592191540 0.969231750 C5 C 0.056424350 0.551871640 0.861336070 C6 C 0.400076700 0.575295430 0.926905810 C7 C -0.117700520 0.488882470 0.897353260 C8 C 0.338042670 0.574275960 0.886056790 C9 C 0.057888060 0.670975080 0.888330470 C10 C -0.077463030 0.537627890 0.921739040 C11 C 0.150694020 0.591477430 0.847078990 C12 C 0.230128040 0.590029350 0.887870120 C13 C 0.014644060 0.765595880 0.855631560 C14 C 0.182729360 0.606957130 0.930272410 C15 C 0.012791960 0.726333650 0.893285420 C16 C 0.009024260 0.568798210 0.903737800 C17 C 0.017219840 0.503816590 0.837043010 C18 C 0.107456600 0.692522760 0.808588430 C19 C 0.105283680 0.654047940 0.845927270 C20 C 0.061950580 0.748698850 0.813304650 C21 C 0.019601640 0.845441970 0.777620630 C22 C -0.032224110 0.863951180 0.823987430 C23 C -0.250642840 0.407335890 0.892827350 C24 C -0.198802490 0.388822580 0.846463850 C25 C 0.577549810 0.559267520 0.965086060 C26 C 0.525717050 0.577772060 1.011453180 N1 N 0.417500830 0.592560920 1.009003410 N2 N 0.509153950 0.559829820 0.927012680 N3 N -0.029653320 0.821897380 0.858766700 N4 N 0.061982970 0.789164300 0.776772500 N5 N -0.204682720 0.455948110 0.913940880 N6 N -0.113030810 0.423219940 0.831950420 O1 O -0.072235570 0.911940800 0.829400380 O2 O 0.022783700 0.878014970 0.744407860 O3 O -0.326207180 0.381047710 0.909434790 O4 O -0.231168330 0.347106250 0.824447480 O5 O 0.671482630 0.545257870 0.962372680 O6 O 0.576463240 0.579173420 1.047370880 H1 H 0.026338410 0.635885240 0.958323520 H2 H 0.207523880 0.621100890 1.003696460 H3 H 0.375451220 0.561127460 0.853471930 H4 H -0.114672970 0.550338530 0.954474670 H5 H 0.187480290 0.578336740 0.814167500 H6 H -0.024027830 0.739849480 0.925900780 H7 H 0.053260730 0.490369910 0.804248610 H8 H 0.143876370 0.679877780 0.775672170 H9 H -0.239693560 0.467622820 0.944462000 H10 H -0.079697710 0.410488820 0.801345040 H11 H 0.095862370 0.777590810 0.745990980 H12 H -0.064109110 0.834724880 0.889114830 H13 H 0.384456770 0.604655690 1.039828050 H14 H 0.544447750 0.547528720 0.896706930 #END data_TH5_01857 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 22.2526 _cell_length_b 22.2526 _cell_length_c 22.2526 _cell_angle_alpha 117.8286 _cell_angle_beta 117.8286 _cell_angle_gamma 117.8286 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.127799780 0.818658680 0.830015510 C2 C 0.535539550 1.253376180 1.271920670 C3 C 0.004956910 0.764388140 0.654030370 C4 C 0.009670200 0.781945590 0.602620670 C5 C 0.382522460 1.051176550 1.044683320 C6 C 0.125426440 0.861952490 0.659854880 C7 C 0.419785990 1.173369920 1.214689370 C8 C 0.236592070 0.924488960 0.768561230 C9 C 0.149113720 0.760347180 0.814234140 C10 C 0.284636500 1.031331970 1.071434920 C11 C 0.342033190 0.966730260 0.935941730 C12 C 0.231091690 0.906630850 0.818681430 C13 C 0.101710780 0.602805850 0.745851800 C14 C 0.115124850 0.826476960 0.761341790 C15 C 0.067726710 0.642234930 0.751709910 C16 C 0.266558960 0.971026250 0.987347500 C17 C 0.516270650 1.191431320 1.185960980 C18 C 0.299366140 0.802337670 0.866249910 C19 C 0.265082420 0.840501280 0.871576320 C20 C 0.217472100 0.682817170 0.803094160 C21 C 0.174018970 0.524164940 0.735272660 C22 C 0.047210410 0.436518870 0.672570630 C23 C 0.572100510 1.378041800 1.446250440 C24 C 0.698904150 1.465690270 1.508943410 C25 C 0.022162930 0.819830000 0.498955980 C26 C -0.104638390 0.732194850 0.436265900 N1 N -0.098531140 0.721665500 0.494638020 N2 N 0.125705000 0.876651470 0.605509490 N3 N 0.023178980 0.484732400 0.684041460 N4 N 0.247429560 0.639729800 0.794933530 N5 N 0.443834830 1.239298270 1.304079380 N6 N 0.668066450 1.394277820 1.414946730 O1 O -0.025832450 0.332925190 0.617324240 O2 O 0.206606140 0.493575850 0.732241590 O3 O 0.584455050 1.427614470 1.516880850 O4 O 0.816899510 1.588289260 1.631800820 O5 O 0.030082700 0.837399550 0.457532690 O6 O -0.202354900 0.676764230 0.342622980 H1 H 0.037793290 0.756449710 0.785515230 H2 H -0.085138570 0.702245340 0.608991200 H3 H 0.325714530 0.986219590 0.812136910 H4 H 0.195734990 0.970331300 1.028177610 H5 H 0.432046680 1.028947970 0.980452410 H6 H -0.022104060 0.579571750 0.707082970 H7 H 0.606583680 1.254295900 1.231313470 H8 H 0.388760860 0.863551160 0.910248840 H9 H 0.361258970 1.182859530 1.264255800 H10 H 0.752667970 1.453391620 1.457777180 H11 H 0.330705700 0.696459870 0.835810390 H12 H -0.060724650 0.425915050 0.642260770 H13 H -0.182812010 0.663612250 0.452269670 H14 H 0.208597980 0.934135080 0.645789870 #END data_TH5_01858 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 24.9633 _cell_length_b 12.903 _cell_length_c 10.1207 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.597171990 0.584797820 0.701132530 C2 C 0.530622180 0.642646460 1.086581770 C3 C 0.658787750 0.726979730 0.600232240 C4 C 0.705568960 0.786300410 0.611847550 C5 C 0.602930700 0.594400270 0.942027210 C6 C 0.739268390 0.773221390 0.721382290 C7 C 0.496922140 0.655722030 0.977049260 C8 C 0.726221010 0.700810540 0.819417930 C9 C 0.619046650 0.474545720 0.713133070 C10 C 0.516499220 0.637948460 0.849283890 C11 C 0.659539520 0.560592250 0.903851580 C12 C 0.679971720 0.642587990 0.807178260 C13 C 0.632000680 0.295662670 0.654323300 C14 C 0.646211960 0.655689190 0.697444160 C15 C 0.608618010 0.392403750 0.629202330 C16 C 0.569170230 0.607501840 0.832296250 C17 C 0.583935660 0.611780900 1.068468930 C18 C 0.676046610 0.366227680 0.848391270 C19 C 0.652805530 0.461441390 0.822868620 C20 C 0.665697000 0.282580970 0.763862430 C21 C 0.680631550 0.097586140 0.708361450 C22 C 0.643717120 0.111915650 0.588368700 C23 C 0.420806900 0.706043120 1.120929620 C24 C 0.457725840 0.691728440 1.240919190 C25 C 0.802021080 0.907262880 0.638297140 C26 C 0.765102350 0.921596200 0.518311310 N1 N 0.720107080 0.859220060 0.516717130 N2 N 0.785387090 0.833886050 0.728901450 N3 N 0.622818860 0.210342210 0.572878050 N4 N 0.688092110 0.185000160 0.785074970 N5 N 0.444177760 0.686510460 0.999683590 N6 N 0.509457740 0.661172520 1.211863350 O1 O 0.633841230 0.041752620 0.513312340 O2 O 0.701516800 0.015490370 0.733258530 O3 O 0.374661260 0.732514050 1.132516210 O4 O 0.442340410 0.706285720 1.352470900 O5 O 0.842639700 0.956918300 0.651832590 O6 O 0.774959740 0.983200820 0.431888810 H1 H 0.570967110 0.594966870 0.615963450 H2 H 0.632974800 0.737703100 0.515044250 H3 H 0.752580710 0.691289410 0.903815840 H4 H 0.490079090 0.648296150 0.765159500 H5 H 0.685741050 0.550424560 0.989027180 H6 H 0.582592790 0.401706960 0.544135740 H7 H 0.609689500 0.601876680 1.153926690 H8 H 0.702190120 0.355277380 0.932916740 H9 H 0.419362820 0.696267350 0.921543690 H10 H 0.533316420 0.652052260 1.291916770 H11 H 0.712513150 0.174368860 0.863782730 H12 H 0.598568030 0.218601480 0.493391410 H13 H 0.696160720 0.869541900 0.437060790 H14 H 0.810115180 0.825310740 0.807433530 #END data_TH5_01859 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 26.5671 _cell_length_b 19.734 _cell_length_c 12.1078 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.158875350 0.961889770 0.764774890 C2 C 0.142432080 1.036383770 1.097022630 C3 C 0.172445580 0.832222890 0.739103340 C4 C 0.153863940 0.766501120 0.755132930 C5 C 0.110939950 0.980572620 0.934482530 C6 C 0.107344250 0.756707610 0.807387620 C7 C 0.188950900 1.046179650 1.044767970 C8 C 0.079358400 0.812625380 0.843670260 C9 C 0.115263940 0.995686410 0.703555970 C10 C 0.196377950 1.022943790 0.936631340 C11 C 0.072780700 0.943765400 0.861484670 C12 C 0.097978040 0.877316150 0.827521920 C13 C 0.074452740 1.060528490 0.561141850 C14 C 0.144581340 0.887127400 0.775170760 C15 C 0.118293800 1.032728510 0.606821310 C16 C 0.157543210 0.990384650 0.882134120 C17 C 0.103289190 1.003342740 1.041197070 C18 C 0.025207380 1.013138480 0.711389170 C19 C 0.068660180 0.985877540 0.755906890 C20 C 0.027933570 1.050739360 0.613399710 C21 C -0.016311070 1.117111200 0.469043560 C22 C 0.034648950 1.127836830 0.411799460 C23 C 0.223586130 1.104180910 1.209857540 C24 C 0.172627380 1.093444250 1.267105040 C25 C 0.114742580 0.631909360 0.789208430 C26 C 0.165705030 0.642637680 0.731973330 N1 N 0.180431540 0.709422140 0.720390210 N2 N 0.090317140 0.690450330 0.821616230 N3 N 0.075406610 1.098271200 0.463819800 N4 N -0.014707720 1.079310300 0.565053710 N5 N 0.226827680 1.079299440 1.103410100 N6 N 0.136713230 1.060328920 1.204630860 O1 O 0.038523880 1.159906500 0.327319000 O2 O -0.054892320 1.140234960 0.432243320 O3 O 0.258196100 1.132417260 1.255202770 O4 O 0.164784170 1.112727990 1.360149210 O5 O 0.097491570 0.576101580 0.804542660 O6 O 0.190915140 0.595767750 0.699632980 H1 H 0.195047910 0.969506510 0.724144690 H2 H 0.208498880 0.839249020 0.698557080 H3 H 0.043390700 0.804488310 0.884030380 H4 H 0.232534230 1.030781920 0.896930800 H5 H 0.036609420 0.936151610 0.902121810 H6 H 0.154117080 1.040604940 0.565712110 H7 H 0.067422550 0.996019560 1.082395710 H8 H -0.010991120 1.005859960 0.751187830 H9 H 0.260627980 1.086745360 1.066749070 H10 H 0.103328720 1.053621950 1.243441970 H11 H -0.048571440 1.072668380 0.601843550 H12 H 0.108730000 1.105774380 0.425142980 H13 H 0.214090210 0.715694370 0.682537490 H14 H 0.056786570 0.682577610 0.859221190 #END data_TH5_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 34.5259 _cell_length_b 42.6733 _cell_length_c 7.6031 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.847534950 0.872526600 0.880158930 C2 C 0.797237790 0.930877920 0.478651690 C3 C 0.840969120 0.812121870 0.843308430 C4 C 0.848706920 0.785550590 0.740888070 C5 C 0.847119180 0.896757540 0.588701790 C6 C 0.868883020 0.788539140 0.581770460 C7 C 0.777062310 0.927890480 0.637769420 C8 C 0.881341310 0.818102130 0.524904410 C9 C 0.888022070 0.886410500 0.903556660 C10 C 0.792105680 0.909188410 0.772976580 C11 C 0.884874910 0.878057930 0.585676490 C12 C 0.873580610 0.844204650 0.626794610 C13 C 0.942572910 0.907971240 1.058760290 C14 C 0.853368730 0.841210590 0.786201610 C15 C 0.904977240 0.895604350 1.060068620 C16 C 0.826906840 0.893764030 0.748105750 C17 C 0.832479050 0.915167150 0.454568620 C18 C 0.945348910 0.901587940 0.741670240 C19 C 0.908234340 0.889405630 0.744150860 C20 C 0.962748150 0.910961920 0.899642760 C21 C 1.019922990 0.933322440 1.052176150 C22 C 0.997821350 0.930047320 1.226481830 C23 C 0.724705280 0.962927070 0.531792950 C24 C 0.746805250 0.966197450 0.357477170 C25 C 0.865011700 0.731307090 0.527589680 C26 C 0.842906850 0.728033610 0.701890220 N1 N 0.836856580 0.755692270 0.792342220 N2 N 0.875939740 0.761481360 0.484108420 N3 N 0.960999860 0.917591650 1.212742130 N4 N 1.000081720 0.923386170 0.904506260 N5 N 0.742114950 0.943936720 0.655986730 N6 N 0.781199170 0.949726010 0.347760500 O1 O 1.011825440 0.937858570 1.365208680 O2 O 1.052342540 0.943856980 1.045691410 O3 O 0.694280440 0.976093790 0.557519540 O4 O 0.734790240 0.982085610 0.237968800 O5 O 0.872214120 0.708981080 0.435720920 O6 O 0.831689400 0.702980790 0.755228990 H1 H 0.831846220 0.870203590 1.003883750 H2 H 0.825330240 0.809552090 0.966277090 H3 H 0.896937460 0.820159180 0.401520690 H4 H 0.776257170 0.907032150 0.895641740 H5 H 0.900561570 0.880382660 0.461947260 H6 H 0.889610410 0.893388480 1.183958340 H7 H 0.847868210 0.917638170 0.330888450 H8 H 0.961217520 0.904002740 0.619210270 H9 H 0.727216440 0.942006300 0.770165310 H10 H 0.795438370 0.952108140 0.232125250 H11 H 1.015013210 0.925687340 0.790632980 H12 H 0.946790940 0.915577050 1.328674170 H13 H 0.822250600 0.753165800 0.906933360 H14 H 0.890477250 0.763270270 0.368901880 #END data_TH5_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 18.116 _cell_length_b 39.32 _cell_length_c 10.8527 _cell_angle_alpha 90.0 _cell_angle_beta 111.1816 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.310519580 0.910382170 0.557666470 C2 C 0.295451560 0.813658900 0.364150200 C3 C 0.448745370 0.939492040 0.651265170 C4 C 0.513310090 0.953078140 0.625798840 C5 C 0.305119840 0.874693580 0.370066680 C6 C 0.513479700 0.953105300 0.496733220 C7 C 0.295279050 0.813631490 0.493212760 C8 C 0.449086060 0.939545460 0.393000020 C9 C 0.241388880 0.930356470 0.460979960 C10 C 0.300069990 0.844393410 0.560857890 C11 C 0.310833130 0.910431970 0.318802180 C12 C 0.385606510 0.926186140 0.419008300 C13 C 0.123156550 0.964453470 0.389271960 C14 C 0.385435900 0.926159560 0.548306810 C15 C 0.182690320 0.947247390 0.489970920 C16 C 0.304948980 0.874666140 0.499363740 C17 C 0.300413450 0.844448240 0.302590730 C18 C 0.183023640 0.947298890 0.231704330 C19 C 0.241556710 0.930382730 0.331679500 C20 C 0.123322440 0.964478790 0.260204720 C21 C 0.001466130 0.999629180 0.180253510 C22 C 0.001282810 0.999600400 0.321640180 C23 C 0.285287230 0.750717030 0.493143830 C24 C 0.285483580 0.750746810 0.351763310 C25 C 0.645308310 0.980844350 0.570576680 C26 C 0.645125180 0.980812100 0.711964860 N1 N 0.578612130 0.966824550 0.725955850 N2 N 0.578941780 0.966876690 0.475939150 N3 N 0.062630980 0.981874190 0.413147550 N4 N 0.062950790 0.981922090 0.163123770 N5 N 0.290255720 0.782413240 0.550602720 N6 N 0.290582850 0.782466510 0.300587340 O1 O -0.049116090 1.014101100 0.350063760 O2 O -0.048771760 1.014158820 0.090892190 O3 O 0.281073140 0.724727320 0.549459520 O4 O 0.281442990 0.724781790 0.290297070 O5 O 0.699825070 0.992302310 0.544719410 O6 O 0.699492990 0.992240020 0.803905580 H1 H 0.310386430 0.910360290 0.658023450 H2 H 0.449201500 0.939595900 0.751532070 H3 H 0.449807310 0.939689890 0.293447690 H4 H 0.299894670 0.844090890 0.660740790 H5 H 0.310965230 0.910451150 0.218444550 H6 H 0.182017580 0.947384750 0.589553640 H7 H 0.300498820 0.844188250 0.202651620 H8 H 0.182607240 0.947474970 0.131462110 H9 H 0.290063530 0.781989710 0.643761370 H10 H 0.290646060 0.782082730 0.207348220 H11 H 0.062288930 0.982167820 0.069446610 H12 H 0.061724230 0.982079710 0.505874820 H13 H 0.579342640 0.966978650 0.819675760 H14 H 0.579914110 0.967073830 0.383252690 #END data_TH5_01862 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.9967 _cell_length_b 7.6485 _cell_length_c 31.596 _cell_angle_alpha 90.0 _cell_angle_beta 103.8801 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.129962970 0.732088440 0.371967930 C2 C -0.121194600 0.686835090 0.414456690 C3 C 0.280648850 0.787407940 0.431380320 C4 C 0.342052570 0.728608550 0.469414740 C5 C 0.022334220 0.573202650 0.405004090 C6 C 0.325495470 0.570619230 0.488685040 C7 C -0.104640020 0.844821220 0.395185220 C8 C 0.247516100 0.471267190 0.469941860 C9 C 0.126032940 0.575066370 0.341645230 C10 C -0.023972870 0.866676920 0.380765020 C11 C 0.099319190 0.439695410 0.407631750 C12 C 0.187266450 0.530268310 0.432402920 C13 C 0.131289550 0.421242850 0.275884000 C14 C 0.203854480 0.688541470 0.413097310 C15 C 0.136920430 0.577810260 0.299407600 C16 C 0.038920010 0.731475710 0.385698740 C17 C -0.057101270 0.550530890 0.419328150 C18 C 0.103779250 0.261671620 0.337965530 C19 C 0.109442500 0.416791470 0.360949600 C20 C 0.114726140 0.263255240 0.295152820 C21 C 0.119379960 0.097303040 0.228272270 C22 C 0.137521160 0.270372610 0.207163580 C23 C -0.251822370 0.969332110 0.404018020 C24 C -0.269953630 0.796267930 0.425133120 C25 C 0.467157700 0.604552030 0.547645090 C26 C 0.485291380 0.777630290 0.526537090 N1 N 0.420468980 0.823204760 0.489172280 N2 N 0.388395290 0.517160040 0.526502080 N3 N 0.141746060 0.416700430 0.233224960 N4 N 0.109656690 0.110655540 0.270551080 N5 N -0.170272900 0.976872620 0.390997330 N6 N -0.202345270 0.670827350 0.428325180 O1 O 0.147322030 0.277054130 0.170373770 O2 O 0.114083530 -0.040204330 0.209071120 O3 O -0.305374580 1.089714700 0.399244310 O4 O -0.338605790 0.772473550 0.437955840 O5 O 0.518410610 0.549602600 0.580410580 O6 O 0.551647180 0.866887790 0.541719230 H1 H 0.142834810 0.854937000 0.356983450 H2 H 0.294103500 0.909890590 0.416721410 H3 H 0.235335020 0.349153890 0.485119030 H4 H -0.011817610 0.989501110 0.365891740 H5 H 0.086440610 0.316851410 0.422616330 H6 H 0.149766580 0.699402670 0.284188580 H7 H -0.070579960 0.428751900 0.434288320 H8 H 0.090980180 0.138664840 0.352578770 H9 H -0.159269970 1.091708200 0.377141540 H10 H -0.215247510 0.557492090 0.442305680 H11 H 0.097735120 -0.004452730 0.284030410 H12 H 0.153735070 0.529771890 0.218873220 H13 H 0.433334140 0.937573440 0.475633520 H14 H 0.377354350 0.403341060 0.540792230 #END data_TH5_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,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.258 _cell_length_b 22.4565 _cell_length_c 28.2953 _cell_angle_alpha 90.0 _cell_angle_beta 113.0078 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.362621310 0.467667340 0.862112070 C2 C 0.145727980 0.555264290 0.929488010 C3 C 0.260620570 0.389491870 0.790458290 C4 C 0.172743220 0.377487020 0.741907900 C5 C 0.214820780 0.541104000 0.861553170 C6 C 0.097512140 0.423154260 0.713648430 C7 C 0.220961030 0.509599030 0.957748380 C8 C 0.110077360 0.480873490 0.733910410 C9 C 0.429473350 0.519214860 0.850318440 C10 C 0.293489220 0.479579430 0.937651190 C11 C 0.223389590 0.552184800 0.809812340 C12 C 0.197039550 0.492333200 0.781858040 C13 C 0.598166470 0.574208780 0.850646960 C14 C 0.272408180 0.446583670 0.810168150 C15 C 0.550724070 0.523641730 0.864611730 C16 C 0.290187810 0.495355170 0.889863990 C17 C 0.142942800 0.570960750 0.881100160 C18 C 0.400187910 0.615026330 0.808068840 C19 C 0.354107100 0.564965950 0.822009470 C20 C 0.522937290 0.619877960 0.822390730 C21 C 0.693297610 0.678697790 0.821401750 C22 C 0.775708290 0.628670110 0.852356840 C23 C 0.153281650 0.522066990 1.029102280 C24 C 0.070857560 0.572088490 0.998141690 C25 C -0.008764450 0.354064070 0.641971310 C26 C 0.073642300 0.304036330 0.672930340 N1 N 0.157065030 0.320739500 0.720265720 N2 N 0.011330630 0.409202580 0.665523480 N3 N 0.719698240 0.580904590 0.864068050 N4 N 0.573968050 0.669373700 0.809333120 N5 N 0.220851900 0.495462480 1.005710230 N6 N 0.075123270 0.583925660 0.950968220 O1 O 0.881865370 0.631220230 0.865401650 O2 O 0.730795720 0.722921230 0.808649870 O3 O 0.158198930 0.507283080 1.070908000 O4 O 0.007094480 0.598973860 1.014150380 O5 O -0.085514870 0.345472030 0.600041450 O6 O 0.065540150 0.253762930 0.656795870 H1 H 0.421119200 0.432158570 0.884087050 H2 H 0.318401420 0.353822820 0.812019320 H3 H 0.051380070 0.515905900 0.711720620 H4 H 0.351406440 0.444293390 0.959840030 H5 H 0.164889290 0.587694530 0.787840570 H6 H 0.609736710 0.488541730 0.886486830 H7 H 0.084389030 0.606378130 0.859537430 H8 H 0.342729020 0.650632650 0.786197700 H9 H 0.274726800 0.462581720 1.026568430 H10 H 0.020334750 0.616994820 0.931008610 H11 H 0.520760830 0.702715990 0.788928510 H12 H 0.775142940 0.548291580 0.884478520 H13 H 0.210719730 0.287301480 0.740223820 H14 H -0.043659720 0.441721010 0.644664420 #END data_TH5_01864 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.3195 _cell_length_b 37.462 _cell_length_c 10.6553 _cell_angle_alpha 90.0 _cell_angle_beta 106.677 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.950148720 0.368753100 0.400742040 C2 C 0.459375800 0.299975930 0.326043790 C3 C 0.922344640 0.425658140 0.256317870 C4 C 0.828324710 0.457980980 0.214292460 C5 C 0.632767120 0.353082980 0.415744100 C6 C 0.677025990 0.468783260 0.261625530 C7 C 0.610674880 0.289172840 0.278714760 C8 C 0.619585400 0.447273540 0.351030090 C9 C 1.008722200 0.373163860 0.549601850 C10 C 0.773903230 0.310539320 0.300229470 C11 C 0.670136410 0.388744620 0.488341920 C12 C 0.713156040 0.415412030 0.391989680 C13 C 1.218350400 0.372867900 0.769629690 C14 C 0.864730770 0.404590570 0.344573070 C15 C 1.188306220 0.367616110 0.635013010 C16 C 0.784338030 0.342260860 0.368326880 C17 C 0.471141350 0.332156880 0.394941630 C18 C 0.885551530 0.389227870 0.729731020 C19 C 0.857148760 0.383984410 0.597021870 C20 C 1.067050350 0.383667710 0.816964540 C21 C 1.276051130 0.383872150 1.045974540 C22 C 1.441792220 0.372040170 0.994121670 C23 C 0.439044520 0.233921320 0.184063150 C24 C 0.273292480 0.245757450 0.235900440 C25 C 0.632381220 0.524317320 0.129519780 C26 C 0.798113390 0.512482390 0.077660280 N1 N 0.880661440 0.480209170 0.125472710 N2 N 0.587573210 0.501134530 0.217160910 N3 N 1.396490880 0.367651140 0.859920060 N4 N 1.103397690 0.388570700 0.951615050 N5 N 0.592847490 0.256963790 0.210697730 N6 N 0.299768250 0.277889220 0.302390240 O1 O 1.600113100 0.366981610 1.066153550 O2 O 1.296299580 0.388677010 1.161202300 O3 O 0.434250440 0.206387570 0.124333820 O4 O 0.130396440 0.228086970 0.219344340 O5 O 0.547854370 0.551960380 0.095613200 O6 O 0.851651510 0.530263570 0.000537280 H1 H 1.067793170 0.360352610 0.363937650 H2 H 1.039302860 0.417542270 0.219080500 H3 H 0.502294570 0.455881270 0.387068280 H4 H 0.890223560 0.301932470 0.263174430 H5 H 0.552484830 0.397142610 0.525143190 H6 H 1.306394870 0.359254450 0.599383350 H7 H 0.353222440 0.340274180 0.431171600 H8 H 0.769393220 0.397586190 0.767386030 H9 H 0.700961560 0.248810360 0.175931670 H10 H 0.189359960 0.285340060 0.335971920 H11 H 0.995531600 0.396369260 0.987254940 H12 H 1.507136540 0.359847600 0.827196900 H13 H 0.989659460 0.472759730 0.090412870 H14 H 0.478070640 0.509288810 0.250473150 #END data_TH5_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 32.8337 _cell_length_b 13.0374 _cell_length_c 20.7988 _cell_angle_alpha 90.0 _cell_angle_beta 75.3309 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.289296210 0.910422380 0.703928310 C2 C 0.332122690 1.172151430 0.578861520 C3 C 0.246769900 0.770888470 0.659351520 C4 C 0.245818400 0.698878510 0.609739590 C5 C 0.336839700 0.995387090 0.609323300 C6 C 0.281079940 0.685912960 0.555936000 C7 C 0.296862380 1.185118810 0.632665810 C8 C 0.317329290 0.744945870 0.551687040 C9 C 0.328600630 0.877543880 0.725280890 C10 C 0.281574650 1.102484200 0.674980510 C11 C 0.354555470 0.886428250 0.604352940 C12 C 0.317999440 0.815846200 0.600867770 C13 C 0.370211400 0.830788290 0.800725490 C14 C 0.282674430 0.828833680 0.654769300 C15 C 0.331596500 0.860845770 0.789587990 C16 C 0.301515020 1.008376980 0.663223940 C17 C 0.352134370 1.076536110 0.567314010 C18 C 0.402157140 0.834912030 0.681927170 C19 C 0.363926540 0.864558400 0.671380370 C20 C 0.405473720 0.817829560 0.746922860 C21 C 0.450013610 0.769017560 0.822169650 C22 C 0.411385610 0.783216890 0.881108280 C23 C 0.290355560 1.367937980 0.603793120 C24 C 0.328980040 1.353730140 0.544848170 C25 C 0.244735170 0.551373050 0.506991970 C26 C 0.206106290 0.565582260 0.565929090 N1 N 0.210434760 0.638526100 0.611949140 N2 N 0.278740720 0.613410940 0.507723590 N3 N 0.374946130 0.812961820 0.864532910 N4 N 0.443254960 0.787862680 0.760309130 N5 N 0.277945060 1.281563540 0.642277160 N6 N 0.346251180 1.256446600 0.538054650 O1 O 0.412992120 0.769235770 0.937790950 O2 O 0.483799310 0.743189340 0.829749200 O3 O 0.272277400 1.449092460 0.615369960 O4 O 0.343077870 1.423043880 0.507311630 O5 O 0.245120300 0.490176720 0.463281540 O6 O 0.174306720 0.516231610 0.571317880 H1 H 0.261878130 0.920506730 0.745764620 H2 H 0.219304440 0.780324740 0.700795250 H3 H 0.344455160 0.734311910 0.509829410 H4 H 0.254256710 1.113335850 0.716489180 H5 H 0.381973540 0.876352010 0.562515580 H6 H 0.304490990 0.870662100 0.831584720 H7 H 0.379409430 1.067313790 0.525524510 H8 H 0.429645600 0.824666960 0.640625490 H9 H 0.252452460 1.292098510 0.680931110 H10 H 0.371682150 1.248250010 0.498997670 H11 H 0.468994220 0.778189970 0.721956690 H12 H 0.349758370 0.822017510 0.903886280 H13 H 0.184724510 0.647038660 0.650498950 H14 H 0.303958840 0.603188410 0.468570640 #END data_TH5_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 22.6356 _cell_length_b 14.0147 _cell_length_c 24.608 _cell_angle_alpha 90.0 _cell_angle_beta 91.4904 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.019479730 0.122108140 0.451683750 C2 C 0.169510260 0.235930280 0.541141780 C3 C -0.082530600 0.202818550 0.465830610 C4 C -0.116776780 0.285989180 0.462342930 C5 C 0.097266420 0.240638940 0.467755900 C6 C -0.091890800 0.370989280 0.443495180 C7 C 0.144626240 0.150929180 0.559988630 C8 C -0.032732290 0.372908320 0.428117050 C9 C 0.041970160 0.113731040 0.393841310 C10 C 0.095730500 0.110719290 0.532428220 C11 C 0.065537350 0.279419160 0.416802330 C12 C 0.000752290 0.290498150 0.431689820 C13 C 0.062380690 0.037854610 0.308680690 C14 C -0.024179040 0.205343930 0.450570600 C15 C 0.039643270 0.033610290 0.361046720 C16 C 0.072336410 0.155485420 0.486637470 C17 C 0.145526620 0.280813200 0.494713330 C18 C 0.089446750 0.203693430 0.323333390 C19 C 0.066903240 0.198883670 0.374959880 C20 C 0.087270390 0.122851980 0.289834000 C21 C 0.109467400 0.048622760 0.201169330 C22 C 0.082203710 -0.044489220 0.221815790 C23 C 0.217937720 0.142085970 0.636508840 C24 C 0.245194230 0.235207340 0.615865520 C25 C -0.186168880 0.458101590 0.454763340 C26 C -0.213429090 0.364988920 0.475414450 N1 N -0.175789250 0.287355290 0.477207560 N2 N -0.127581810 0.452012570 0.440697920 N3 N 0.061141570 -0.040805020 0.273980920 N4 N 0.109358760 0.123846840 0.237472940 N5 N 0.169914030 0.108732900 0.606331360 N6 N 0.218120940 0.273386660 0.569819820 O1 O 0.079524440 -0.115602460 0.194176700 O2 O 0.129492080 0.055086680 0.156326260 O3 O 0.237349870 0.101312530 0.676328850 O4 O 0.287309790 0.272022150 0.638490700 O5 O -0.214227480 0.531190680 0.451199590 O6 O -0.264197480 0.360504710 0.489061180 H1 H 0.000130570 0.056013680 0.466339730 H2 H -0.102221810 0.137389600 0.480473370 H3 H -0.013894350 0.439079080 0.413582300 H4 H 0.076799150 0.044899250 0.547356940 H5 H 0.084890020 0.345513000 0.402149370 H6 H 0.020469760 -0.032536750 0.375244160 H7 H 0.165124430 0.346590070 0.480460470 H8 H 0.108808810 0.269140810 0.308352450 H9 H 0.152424210 0.047317540 0.620425360 H10 H 0.236567170 0.334740040 0.556695860 H11 H 0.127465020 0.184724170 0.223297660 H12 H 0.043307040 -0.102689930 0.287027970 H13 H -0.194371540 0.226511690 0.490904090 H14 H -0.110224910 0.513929240 0.427167460 #END data_TH5_01867 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 36.9482 _cell_length_b 16.2156 _cell_length_c 20.5196 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.732985220 0.505070170 0.325099990 C2 C 0.818721600 0.577152630 0.194937380 C3 C 0.702844420 0.620188310 0.394867290 C4 C 0.683577070 0.694602900 0.396061930 C5 C 0.755878230 0.566507640 0.224373430 C6 C 0.673839740 0.733284600 0.337536400 C7 C 0.828459130 0.538468720 0.253461100 C8 C 0.683360500 0.697593540 0.277755260 C9 C 0.708789200 0.451321450 0.282120220 C10 C 0.801649960 0.513722650 0.297625040 C11 C 0.714964620 0.576658890 0.216785390 C12 C 0.702378510 0.624140810 0.277020110 C13 C 0.674512630 0.331478380 0.251074790 C14 C 0.712132820 0.585388340 0.335651450 C15 C 0.696664890 0.372565830 0.295995940 C16 C 0.765633310 0.527755600 0.283003720 C17 C 0.782164300 0.591131080 0.180512970 C18 C 0.677183240 0.449963980 0.178881640 C19 C 0.699035220 0.490071510 0.223487570 C20 C 0.664777260 0.370157050 0.192547330 C21 C 0.628987190 0.248441420 0.157811130 C22 C 0.639652960 0.206069450 0.221924400 C23 C 0.893692530 0.547614360 0.225851270 C24 C 0.883025510 0.589998530 0.161742630 C25 C 0.643958900 0.847683730 0.397067490 C26 C 0.654628350 0.805312650 0.461179990 N1 N 0.673548080 0.732302390 0.454398040 N2 N 0.654686020 0.807235150 0.341026480 N3 N 0.661554490 0.252065380 0.262653940 N4 N 0.642696760 0.326990780 0.149276300 N5 N 0.865147440 0.525803730 0.265806560 N6 N 0.846284460 0.600732940 0.152435790 O1 O 0.629510410 0.137396470 0.235439690 O2 O 0.609953760 0.215074740 0.117918620 O3 O 0.924879520 0.534488180 0.239998980 O4 O 0.905325590 0.612192920 0.122483450 O5 O 0.627377000 0.911820840 0.396094960 O6 O 0.646938790 0.834153180 0.513622070 H1 H 0.740557490 0.474991460 0.370606960 H2 H 0.710249730 0.590745750 0.440450500 H3 H 0.675691890 0.728041210 0.232728950 H4 H 0.809477480 0.483828720 0.342794180 H5 H 0.707395140 0.606737490 0.171276870 H6 H 0.704043400 0.342072370 0.341159960 H7 H 0.774915890 0.621122680 0.135071690 H8 H 0.669489730 0.479353340 0.133431830 H9 H 0.872594930 0.497935950 0.307872210 H10 H 0.839668080 0.628740970 0.109979680 H11 H 0.635437880 0.354128780 0.106807590 H12 H 0.668359880 0.223337340 0.304710950 H13 H 0.680395290 0.705099320 0.497061960 H14 H 0.647466070 0.835894420 0.299164650 #END data_TH5_01868 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 29.7585 _cell_length_b 14.6849 _cell_length_c 12.323 _cell_angle_alpha 90.0 _cell_angle_beta 146.8778 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.326024950 1.083593360 0.910998700 C2 C 0.363618510 0.837103330 1.169553950 C3 C 0.449967460 1.194745740 1.143872570 C4 C 0.530919320 1.208596130 1.272287380 C5 C 0.378801000 0.928756220 1.039723230 C6 C 0.574126910 1.137670100 1.309214920 C7 C 0.320408700 0.908026940 1.132620960 C8 C 0.536428800 1.052818960 1.217771340 C9 C 0.284350670 1.049869650 0.723039550 C10 C 0.306418150 0.989775130 1.048657830 C11 C 0.405989640 0.952328460 0.979341480 C12 C 0.456514080 1.039732620 1.091243750 C13 C 0.181854700 1.043610280 0.375189280 C14 C 0.413227820 1.110787440 1.054246360 C15 C 0.211932060 1.082234930 0.532124500 C16 C 0.335514840 0.999808980 1.002727750 C17 C 0.392883340 0.847849610 1.122560270 C18 C 0.298385540 0.940303640 0.606010700 C19 C 0.327634480 0.978812950 0.760031580 C20 C 0.225058540 0.972680250 0.412112900 C21 C 0.121436750 0.962915890 0.055293750 C22 C 0.074107230 1.040614480 0.014844510 C23 C 0.302720530 0.816864300 1.264679170 C24 C 0.350062420 0.739172230 1.305155420 C25 C 0.697471460 1.235161620 1.535742030 C26 C 0.650141300 1.312856100 1.495301470 N1 N 0.570828440 1.291865740 1.366461320 N2 N 0.654528260 1.154472400 1.437998460 N3 N 0.109188200 1.073678940 0.180027760 N4 N 0.192879090 0.936274360 0.251553810 N5 N 0.292420190 0.894367040 1.181712820 N6 N 0.376116890 0.756975670 1.253240750 O1 O 0.010750860 1.070343220 -0.150072550 O2 O 0.097518770 0.927924510 -0.075918780 O3 O 0.276538700 0.810183730 1.303051730 O4 O 0.363331300 0.667768720 1.377272210 O5 O 0.767274890 1.244441980 1.645440700 O6 O 0.680515100 1.386863830 1.571323490 H1 H 0.292426730 1.138741730 0.882283960 H2 H 0.417060840 1.250101330 1.116285200 H3 H 0.570418740 0.998365160 1.247364860 H4 H 0.272901580 1.044256600 1.020672200 H5 H 0.439586620 0.897175720 1.008060580 H6 H 0.178015450 1.137114070 0.501939980 H7 H 0.426259600 0.792522410 1.151740860 H8 H 0.331357560 0.885366510 0.632992220 H9 H 0.261113360 0.944975150 1.155893020 H10 H 0.407222430 0.705153900 1.280775780 H11 H 0.223400410 0.885015300 0.275912680 H12 H 0.077306450 1.124854170 0.151056270 H13 H 0.540411110 1.343728120 1.341263540 H14 H 0.686511540 1.103903030 1.466117220 #END data_TH5_01869 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 15.5081 _cell_length_b 11.7005 _cell_length_c 33.3867 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.386688830 0.532003670 0.597269060 C2 C 0.309858100 0.508933980 0.720918100 C3 C 0.351983050 0.720988530 0.559439450 C4 C 0.362961400 0.839661000 0.557026730 C5 C 0.403981740 0.574798060 0.668510120 C6 C 0.413704820 0.896661840 0.585457940 C7 C 0.259116410 0.451929960 0.692487640 C8 C 0.453520620 0.835050460 0.616332190 C9 C 0.480027630 0.490059860 0.597972880 C10 C 0.281153650 0.456584500 0.651817970 C11 C 0.480600050 0.637495300 0.649887610 C12 C 0.442342800 0.717944870 0.618491920 C13 C 0.602728560 0.377105840 0.578590910 C14 C 0.391509070 0.660840710 0.590008830 C15 C 0.515483510 0.405559940 0.574146280 C16 C 0.353147280 0.517693400 0.640028080 C17 C 0.382693400 0.570652630 0.708710120 C18 C 0.617020930 0.519609880 0.631040560 C19 C 0.530862540 0.547160490 0.626456500 C20 C 0.653470840 0.434100270 0.607023820 C21 C 0.782323510 0.320348390 0.588373110 C22 C 0.726736720 0.257910580 0.557227070 C23 C 0.159731160 0.381349140 0.745179440 C24 C 0.215312890 0.443804390 0.776323960 C25 C 0.386631960 1.083658220 0.552798270 C26 C 0.331038860 1.021216980 0.521654840 N1 N 0.324558010 0.904352300 0.526831600 N2 N 0.422853420 1.014771460 0.581906930 N3 N 0.641661080 0.292624310 0.555345520 N4 N 0.739955610 0.403028270 0.610425480 N5 N 0.187240830 0.391572380 0.705974030 N6 N 0.285538390 0.501988180 0.761048010 O1 O 0.755787270 0.183804510 0.535992690 O2 O 0.857687110 0.298273990 0.593081760 O3 O 0.096546680 0.327300620 0.754523750 O4 O 0.198429240 0.441800910 0.811614930 O5 O 0.397591540 1.185763620 0.551732320 O6 O 0.295674510 1.071301780 0.494644550 H1 H 0.347231670 0.487679220 0.575162520 H2 H 0.312572950 0.677686200 0.537278040 H3 H 0.492668160 0.879999170 0.638189320 H4 H 0.241438700 0.412157010 0.630051000 H5 H 0.520053410 0.681816070 0.671996530 H6 H 0.476768030 0.360919680 0.552046710 H7 H 0.421541850 0.614472600 0.730960410 H8 H 0.656865230 0.563208570 0.652961890 H9 H 0.149978170 0.349967910 0.685790490 H10 H 0.321557310 0.542720800 0.781925170 H11 H 0.777412550 0.443440600 0.630827840 H12 H 0.605829660 0.250711790 0.534686640 H13 H 0.287714360 0.864377550 0.506085310 H14 H 0.459304540 1.057120370 0.602219770 #END data_TH5_01870 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.339 _cell_length_b 43.1039 _cell_length_c 12.5089 _cell_angle_alpha 90.0 _cell_angle_beta 47.1602 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.296961640 1.101138560 0.923595860 C2 C 0.321715000 1.046167260 1.179060030 C3 C 0.265330880 1.072035360 0.784463220 C4 C 0.212212420 1.052618900 0.792100430 C5 C 0.241620360 1.071026890 1.139790170 C6 C 0.140564160 1.041717190 0.927526270 C7 C 0.393362850 1.057069640 1.043638060 C8 C 0.121960810 1.050219750 1.055455650 C9 C 0.239747790 1.127273510 1.027854190 C10 C 0.388872210 1.075066060 0.955988520 C11 C 0.164361520 1.080962470 1.174231450 C12 C 0.174726310 1.069390720 1.046929500 C13 C 0.193904280 1.179816650 1.107896770 C14 C 0.246503240 1.080312650 0.911259090 C15 C 0.252847920 1.158773690 0.999814170 C16 C 0.313397700 1.081948380 1.004121780 C17 C 0.245498250 1.053249910 1.226981810 C18 C 0.109481980 1.136959770 1.270810480 C19 C 0.167971080 1.116352300 1.163527330 C20 C 0.122258760 1.168915310 1.243325950 C21 C 0.071647570 1.222564450 1.332163030 C22 C 0.150133530 1.234506400 1.183807990 C23 C 0.479275770 1.031960750 1.077793180 C24 C 0.400787650 1.020015020 1.226138800 C25 C 0.101877190 1.012653280 0.811033810 C26 C 0.180368480 1.024593710 0.662678940 N1 N 0.228290370 1.043570490 0.667658440 N2 N 0.089498740 1.022451860 0.929995740 N3 N 0.204070470 1.211793140 1.085298310 N4 N 0.065283680 1.190675580 1.347647090 N5 N 0.467851670 1.049462820 1.000323830 N6 N 0.329060150 1.028345760 1.262659670 O1 O 0.163342040 1.261848710 1.156026580 O2 O 0.019462590 1.239957520 1.427967540 O3 O 0.546032930 1.026357500 1.032778040 O4 O 0.402154470 1.004456300 1.304706310 O5 O 0.054629430 0.995886090 0.822059820 O6 O 0.198518950 1.017771980 0.550103570 H1 H 0.352674280 1.109615460 0.818294010 H2 H 0.320635320 1.080347840 0.679080770 H3 H 0.066340640 1.041652600 1.159739620 H4 H 0.444704600 1.083390260 0.851335860 H5 H 0.108652430 1.072484660 1.279535560 H6 H 0.308098740 1.167454460 0.895344950 H7 H 0.190403370 1.044696780 1.331998310 H8 H 0.053810320 1.128762790 1.376016250 H9 H 0.520120570 1.057172480 0.902794300 H10 H 0.277849810 1.020307500 1.360711150 H11 H 0.013240690 1.183151710 1.445972450 H12 H 0.255507520 1.220013710 0.988033920 H13 H 0.279809140 1.051255600 0.569070630 H14 H 0.037533670 1.014394790 1.026998880 #END data_TH5_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 7.4264 _cell_length_b 33.0716 _cell_length_c 12.1445 _cell_angle_alpha 90.0 _cell_angle_beta 103.257 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.791285890 0.613048620 0.215310410 C2 C 0.947431000 0.553585920 -0.064143170 C3 C 0.965017940 0.592107860 0.418518940 C4 C 1.133936880 0.589036910 0.498187270 C5 C 0.996636490 0.602351640 0.086763210 C6 C 1.298035980 0.601550690 0.469991100 C7 C 0.783329850 0.541072970 -0.035950710 C8 C 1.293388400 0.617147300 0.362096320 C9 C 0.788894100 0.657730860 0.182795240 C10 C 0.725928880 0.559392480 0.054267870 C11 C 1.094986320 0.636207850 0.163125830 C12 C 1.126077010 0.620071100 0.283976830 C13 C 0.665947350 0.724998760 0.147643690 C14 C 0.961680830 0.607535450 0.312224770 C15 C 0.645884750 0.684822100 0.179470630 C16 C 0.832241100 0.589815480 0.115008630 C17 C 1.054308240 0.584432590 -0.002149650 C18 C 0.974241190 0.709862000 0.123037060 C19 C 0.953287070 0.670267180 0.154543840 C20 C 0.830039980 0.737512130 0.119439820 C21 C 0.710999440 0.807436070 0.081899790 C22 C 0.531240410 0.793727850 0.112791980 C23 C 0.724907780 0.490226510 -0.190199430 C24 C 0.904685510 0.503931560 -0.221077100 C25 C 1.483280790 0.583057040 0.660346450 C26 C 1.303518120 0.569345650 0.691231100 N1 N 1.145040790 0.573705730 0.606484260 N2 N 1.462923720 0.597945880 0.551864490 N3 N 0.526123920 0.753521150 0.142900830 N4 N 0.843993690 0.777760980 0.088261490 N5 N 0.681356910 0.510282830 -0.099907600 N6 N 0.999233800 0.534524460 -0.154526610 O1 O 0.403969820 0.816643830 0.110710100 O2 O 0.733500100 0.841774010 0.054100990 O3 O 0.629118170 0.463772470 -0.241592700 O4 O 0.958685610 0.488892230 -0.298186100 O5 O 1.631427180 0.580875170 0.726626170 O6 O 1.301899910 0.555736460 0.783238120 H1 H 0.663685100 0.603318020 0.237231950 H2 H 0.838779350 0.582336890 0.441203010 H3 H 1.421211940 0.626748230 0.341125750 H4 H 0.598673320 0.549480460 0.075399120 H5 H 1.222584190 0.645936490 0.141197010 H6 H 0.518292190 0.675444990 0.201141800 H7 H 1.181110740 0.593895570 -0.024672750 H8 H 1.100699430 0.719858110 0.101040800 H9 H 0.562524510 0.500925460 -0.080550730 H10 H 1.117415950 0.543237310 -0.175880930 H11 H 0.961678030 0.787243680 0.067666980 H12 H 0.406805910 0.744929810 0.163026730 H13 H 1.027684300 0.564540710 0.628072660 H14 H 1.582567690 0.606858290 0.532736060 #END data_TH5_01872 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 12.0435 _cell_length_b 12.0444 _cell_length_c 26.9019 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.714492490 0.132849590 0.912095410 C2 C 0.900519140 0.094991430 0.776493460 C3 C 0.565756370 0.289478970 0.915112370 C4 C 0.468212000 0.334360900 0.895055610 C5 C 0.735811800 0.071532400 0.825966760 C6 C 0.415586780 0.281745000 0.854989130 C7 C 0.953146130 0.147603380 0.816559840 C8 C 0.460452690 0.184194370 0.834936610 C9 C 0.678456390 0.014131540 0.924067240 C10 C 0.896460220 0.162136060 0.861578750 C11 C 0.617099450 0.035472210 0.837943330 C12 C 0.556755610 0.140464240 0.854955780 C13 C 0.655028960 -0.150583310 0.973532840 C14 C 0.609474680 0.193174030 0.895095340 C15 C 0.693155540 -0.041215470 0.968626130 C16 C 0.788532730 0.124241840 0.866105260 C17 C 0.791149840 0.056852520 0.781402530 C18 C 0.587862210 -0.146506760 0.888450980 C19 C 0.625739550 -0.038581600 0.883927830 C20 C 0.602410860 -0.203202450 0.933465670 C21 C 0.575788530 -0.375442320 0.982579570 C22 C 0.633433010 -0.317801660 1.026470850 C23 C 1.125395790 0.174224870 0.767442240 C24 C 1.067740740 0.116598890 0.723548960 C25 C 0.267531820 0.424833550 0.853063410 C26 C 0.325185800 0.482477020 0.896952160 N1 N 0.420678740 0.431230110 0.913824130 N2 N 0.318737260 0.329307690 0.836209410 N3 N 0.667731020 -0.210115600 1.017615760 N4 N 0.565805600 -0.312048110 0.939998890 N5 N 1.061991130 0.184225880 0.810020520 N6 N 0.960049320 0.082300840 0.732408090 O1 O 0.647493240 -0.363877870 1.065823040 O2 O 0.541807310 -0.469531970 0.985368430 O3 O 1.219504230 0.208172740 0.764657640 O4 O 1.113810060 0.102549220 0.684193820 O5 O 0.183435540 0.460958550 0.834766050 O6 O 0.289129500 0.566633250 0.915216890 H1 H 0.755415060 0.173761090 0.943249540 H2 H 0.605841890 0.330857300 0.946129080 H3 H 0.419065770 0.144116170 0.803920260 H4 H 0.937956790 0.202974970 0.892365990 H5 H 0.576184530 -0.005439030 0.806787110 H6 H 0.733780160 -0.001240530 0.999870430 H7 H 0.751171250 0.016228300 0.750159130 H8 H 0.547023910 -0.187998220 0.857662140 H9 H 1.101086230 0.222369240 0.838627070 H10 H 0.923132780 0.044465780 0.703146880 H11 H 0.527648400 -0.351135990 0.911393980 H12 H 0.705580860 -0.173211770 1.046876450 H13 H 0.457754280 0.470171140 0.942752430 H14 H 0.279800050 0.292251550 0.807275010 #END data_TH5_01873 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 38.0954 _cell_length_b 16.573 _cell_length_c 12.108 _cell_angle_alpha 90.0 _cell_angle_beta 100.2271 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.313829280 0.467037490 0.184396750 C2 C 0.421558220 0.506292910 0.355379630 C3 C 0.304951500 0.384014350 -0.000947230 C4 C 0.310142700 0.310922250 -0.053952250 C5 C 0.369279400 0.423764560 0.303711200 C6 C 0.327556700 0.246738620 0.008489670 C7 C 0.404144230 0.570477290 0.292941900 C8 C 0.339798640 0.255580830 0.124000880 C9 C 0.294707880 0.439090900 0.278452940 C10 C 0.369059450 0.561019410 0.235604940 C11 C 0.346058030 0.348252410 0.299959880 C12 C 0.334565280 0.327927730 0.175645540 C13 C 0.249434530 0.437843660 0.393927840 C14 C 0.317119170 0.392226800 0.113091130 C15 C 0.263554800 0.470566920 0.304474540 C16 C 0.351834160 0.488064210 0.241158290 C17 C 0.403906220 0.432581230 0.360550690 C18 C 0.298402260 0.342140060 0.429431080 C19 C 0.312153950 0.374793080 0.341010930 C20 C 0.266849580 0.373664070 0.456375020 C21 C 0.220996350 0.369368530 0.578316390 C22 C 0.201919630 0.439676440 0.509910730 C23 C 0.457214730 0.658556170 0.343299190 C24 C 0.476292510 0.588241340 0.411689820 C25 C 0.321190020 0.159936070 -0.160779170 C26 C 0.302116190 0.230249100 -0.229183440 N1 N 0.298411680 0.299461040 -0.168645250 N2 N 0.332145460 0.175128960 -0.047687850 N3 N 0.218119620 0.467308460 0.423675800 N4 N 0.251856000 0.342984880 0.544648030 N5 N 0.422721560 0.642716510 0.290130650 N6 N 0.456453660 0.518385350 0.411088880 O1 O 0.174696950 0.468456750 0.530541070 O2 O 0.209663310 0.339565520 0.655922870 O3 O 0.471522740 0.722953780 0.336845330 O4 O 0.506496140 0.594054350 0.462202570 O5 O 0.326172500 0.096076550 -0.203413950 O6 O 0.291210770 0.224972800 -0.328810510 H1 H 0.300289140 0.516946300 0.135845680 H2 H 0.291438030 0.433324420 -0.050052300 H3 H 0.353247350 0.205522120 0.171567110 H4 H 0.355820440 0.611084450 0.187506220 H5 H 0.359600390 0.298347490 0.348513970 H6 H 0.249865150 0.520243560 0.256664900 H7 H 0.417627080 0.383276510 0.409127170 H8 H 0.311675300 0.292453310 0.478304370 H9 H 0.410491740 0.689613260 0.245388520 H10 H 0.469375030 0.472579840 0.456516460 H11 H 0.264130790 0.296628120 0.590504970 H12 H 0.205244940 0.513650820 0.379350910 H13 H 0.285794980 0.345275600 -0.214847250 H14 H 0.344675380 0.128241820 -0.003706240 #END data_TH5_01874 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 26.3559 _cell_length_b 17.7023 _cell_length_c 12.2797 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.188920920 0.738543480 0.363428290 C2 C 0.206333240 0.571846350 0.110895280 C3 C 0.159499170 0.872998010 0.305393880 C4 C 0.122151600 0.917743550 0.256051100 C5 C 0.155643190 0.646818970 0.232771410 C6 C 0.078032010 0.884205490 0.214489130 C7 C 0.250452790 0.605381680 0.152458880 C8 C 0.071214600 0.805886830 0.222223470 C9 C 0.158273360 0.696764710 0.450271780 C10 C 0.246997000 0.659988200 0.234734080 C11 C 0.107268400 0.676473250 0.286508160 C12 C 0.108266800 0.762144620 0.271044980 C13 C 0.137875000 0.649666640 0.628726250 C14 C 0.152465670 0.795743500 0.312684040 C15 C 0.170222460 0.690187770 0.559525950 C16 C 0.199842320 0.680416370 0.274408470 C17 C 0.158709850 0.592879600 0.151563020 C18 C 0.081940990 0.623069920 0.476358990 C19 C 0.114074820 0.663163420 0.408634440 C20 C 0.093757390 0.616124040 0.587163890 C21 C 0.070663690 0.566014800 0.769165140 C22 C 0.118993620 0.602757000 0.814694140 C23 C 0.304769020 0.529658250 0.028792940 C24 C 0.256436830 0.492926100 -0.016746100 C25 C 0.044727110 1.008388290 0.154138580 C26 C 0.093060330 1.045127110 0.199660430 N1 N 0.127348990 0.995847350 0.246579660 N2 N 0.041883750 0.930879940 0.166066610 N3 N 0.148138810 0.641319940 0.739457740 N4 N 0.062677300 0.576340440 0.658944070 N5 N 0.297021710 0.582748560 0.109602360 N6 N 0.211556700 0.517781310 0.029094870 O1 O 0.130460220 0.598029010 0.909630070 O2 O 0.041861790 0.530688230 0.826173890 O3 O 0.346461110 0.513024590 -0.004109990 O4 O 0.257861530 0.445696880 -0.087597980 O5 O 0.011717000 1.045019190 0.111047440 O6 O 0.100320830 1.112365570 0.194485240 H1 H 0.223227770 0.764619940 0.395745190 H2 H 0.193512290 0.899521950 0.337309870 H3 H 0.036922370 0.780486960 0.189787340 H4 H 0.281383770 0.685604670 0.266344650 H5 H 0.072963840 0.650392990 0.254186400 H6 H 0.204280670 0.715936750 0.592521530 H7 H 0.124789910 0.566571260 0.118829610 H8 H 0.047695790 0.596886630 0.445006250 H9 H 0.329217320 0.606466880 0.138813770 H10 H 0.180031110 0.493070130 -0.001728090 H11 H 0.030682190 0.551809250 0.630114850 H12 H 0.179864690 0.665225400 0.770652650 H13 H 0.159011940 1.020873690 0.276202790 H14 H 0.009823570 0.907470560 0.135674380 #END data_TH5_01875 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.0098 _cell_length_b 7.4745 _cell_length_c 30.5433 _cell_angle_alpha 90.0 _cell_angle_beta 122.8062 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.182159570 0.679801870 0.602957950 C2 C 0.142037780 1.015045220 0.691326470 C3 C 0.105082960 0.511800260 0.522942970 C4 C 0.057098690 0.523224750 0.474451350 C5 C 0.147121080 0.954439350 0.616800830 C6 C 0.034633890 0.690860380 0.453582250 C7 C 0.164504070 0.847414230 0.712196680 C8 C 0.060128970 0.847246030 0.481183590 C9 C 0.218266320 0.799548280 0.594666400 C10 C 0.178321450 0.732869350 0.685073620 C11 C 0.140583700 0.990048900 0.564335760 C12 C 0.107474430 0.834754670 0.529018040 C13 C 0.296223780 0.882726150 0.595626400 C14 C 0.129980370 0.666816120 0.549924370 C15 C 0.268147610 0.756955540 0.605577030 C16 C 0.169626810 0.786503460 0.637708040 C17 C 0.133365400 1.068316120 0.643311070 C18 C 0.223198300 1.092405970 0.563822940 C19 C 0.195761970 0.967490070 0.573761340 C20 C 0.273761020 1.050366020 0.574760820 C21 C 0.353062710 1.143940580 0.574768130 C22 C 0.377670460 0.960300650 0.597627230 C23 C 0.160326660 0.902056750 0.789999000 C24 C 0.135710850 1.085685780 0.767133940 C25 C -0.041550490 0.550692350 0.374816810 C26 C -0.016943230 0.367053370 0.397680130 N1 N 0.030370450 0.371184430 0.445655450 N2 N -0.013147610 0.695916430 0.405229360 N3 N 0.346616370 0.846622640 0.605903860 N4 N 0.303103340 1.171368960 0.565485930 N5 N 0.172421280 0.799931340 0.760068860 N6 N 0.128905470 1.124661090 0.719642800 O1 O 0.421110040 0.919143330 0.607565590 O2 O 0.375997290 1.255762560 0.565653780 O3 O 0.168419100 0.851439260 0.831241020 O4 O 0.123289160 1.188045350 0.789323190 O5 O -0.082823600 0.566007570 0.333187430 O6 O -0.037717860 0.229371270 0.375101480 H1 H 0.199628180 0.549455040 0.619186490 H2 H 0.122138580 0.381371250 0.538749790 H3 H 0.042402570 0.976351170 0.464681510 H4 H 0.195687680 0.603381390 0.701571940 H5 H 0.123115230 1.120399040 0.548110740 H6 H 0.285895260 0.627565990 0.621733820 H7 H 0.115952650 1.198364940 0.627499680 H8 H 0.206168860 1.222560900 0.547675930 H9 H 0.188613470 0.679284260 0.775634110 H10 H 0.112646440 1.246112840 0.705063440 H11 H 0.287398110 1.292974640 0.550422280 H12 H 0.363355930 0.726119540 0.620981760 H13 H 0.046105890 0.249175710 0.460229170 H14 H -0.029854600 0.816017140 0.389659280 #END data_TH5_01876 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.5534 _cell_length_b 13.4956 _cell_length_c 22.7816 _cell_angle_alpha 90.0 _cell_angle_beta 111.3289 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.411878780 0.548237610 0.179004090 C2 C 0.316319260 0.263418420 0.133767370 C3 C 0.496757390 0.594976110 0.126416170 C4 C 0.508466470 0.611226750 0.070578950 C5 C 0.329751640 0.433775560 0.109684520 C6 C 0.456408950 0.600897950 0.012117830 C7 C 0.368374600 0.273747150 0.192229000 C8 C 0.392588620 0.574304780 0.009432790 C9 C 0.353826200 0.618691100 0.170981070 C10 C 0.401228710 0.364820820 0.209374160 C11 C 0.315534730 0.529120700 0.070809310 C12 C 0.381467770 0.558400650 0.064770550 C13 C 0.292346940 0.746515140 0.199619510 C14 C 0.433619090 0.568750090 0.123337380 C15 C 0.349379690 0.687227460 0.214412200 C16 C 0.381902180 0.444122550 0.168251130 C17 C 0.297060170 0.344152460 0.092387690 C18 C 0.245207770 0.666552890 0.097433370 C19 C 0.301673180 0.608341500 0.112415170 C20 C 0.240287370 0.736182180 0.141160560 C21 C 0.174483800 0.867462730 0.167941080 C22 C 0.231511820 0.878779540 0.231981240 C23 C 0.356955150 0.098634970 0.219795310 C24 C 0.299933840 0.087317430 0.155749570 C25 C 0.531128530 0.644169380 -0.045000810 C26 C 0.588156760 0.655476420 0.019041110 N1 N 0.571151630 0.637777470 0.071025220 N2 N 0.470309810 0.617767590 -0.042222000 N3 N 0.285332740 0.816713520 0.241680620 N4 N 0.184484400 0.796694170 0.128437680 N5 N 0.385874560 0.191482830 0.231907760 N6 N 0.285032610 0.171477010 0.118662310 O1 O 0.229119840 0.937903020 0.270868770 O2 O 0.124586780 0.917170030 0.153471920 O3 O 0.374961440 0.030843370 0.256707930 O4 O 0.270439610 0.010093900 0.139300620 O5 O 0.539255430 0.657502650 -0.094112000 O6 O 0.643797630 0.678220070 0.023285470 H1 H 0.452356430 0.556267160 0.224462480 H2 H 0.537399590 0.603170350 0.171428700 H3 H 0.352636020 0.566502990 -0.036065170 H4 H 0.441464850 0.372030520 0.254739850 H5 H 0.275056160 0.521083760 0.025352190 H6 H 0.389396740 0.695814800 0.259797990 H7 H 0.256699280 0.335372870 0.047243690 H8 H 0.204624750 0.659141270 0.052312100 H9 H 0.423374410 0.197815600 0.274285220 H10 H 0.247353860 0.162891100 0.076603060 H11 H 0.146484520 0.790083250 0.086411470 H12 H 0.322517400 0.825017270 0.284087810 H13 H 0.609242780 0.645503050 0.112892200 H14 H 0.433215020 0.610587320 -0.084788390 #END data_TH5_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 26.6156 _cell_length_b 11.9183 _cell_length_c 22.8787 _cell_angle_alpha 90.0 _cell_angle_beta 115.6824 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.088178610 1.026035630 0.911488070 C2 C 0.224207200 0.832685890 1.050258760 C3 C 0.034585330 1.157216100 0.955987800 C4 C 0.036689140 1.248176940 0.995790560 C5 C 0.183936130 1.004709390 0.994726630 C6 C 0.087284780 1.303800830 1.031341020 C7 C 0.173612890 0.777060670 1.014707300 C8 C 0.135829690 1.268519940 1.027127460 C9 C 0.113017920 1.077010760 0.868506500 C10 C 0.127958610 0.835933140 0.968896180 C11 C 0.181817230 1.128978380 0.977282220 C12 C 0.133381860 1.178667000 0.987728780 C13 C 0.118815860 1.123788210 0.769333290 C14 C 0.082694520 1.122944030 0.952113030 C15 C 0.090590970 1.072388010 0.801563160 C16 C 0.133249920 0.948984500 0.959111950 C17 C 0.229202890 0.947243530 1.040036960 C18 C 0.191837010 1.183682310 0.872699830 C19 C 0.163706180 1.132731900 0.904121090 C20 C 0.169413230 1.179405300 0.804883360 C21 C 0.177754280 1.230235950 0.704322800 C22 C 0.122328030 1.169306320 0.665379380 C23 C 0.212759530 0.597132150 1.070274820 C24 C 0.268182860 0.658070490 1.109224910 C25 C 0.042234580 1.435469960 1.078041780 C26 C -0.013190090 1.374530250 1.039101550 N1 N -0.010561490 1.286107140 1.001452700 N2 N 0.087449060 1.393857240 1.070319770 N3 N 0.098048080 1.121617530 0.701955400 N4 N 0.196063950 1.229352510 0.770821560 N5 N 0.170518950 0.663071550 1.026457990 N6 N 0.268528270 0.770822460 1.095321770 O1 O 0.101688400 1.163814850 0.606933190 O2 O 0.203285540 1.275522250 0.678320160 O3 O 0.206835600 0.498545960 1.077689050 O4 O 0.308431420 0.610257300 1.149095110 O5 O 0.045726990 1.514107100 1.112860090 O6 O -0.055872920 1.402388960 1.041482440 H1 H 0.048837660 0.982781460 0.883845100 H2 H -0.004793330 1.114735820 0.928667260 H3 H 0.174784070 1.312154070 1.054849410 H4 H 0.088978070 0.792081460 0.941632940 H5 H 0.221160130 1.172224660 1.004927300 H6 H 0.051449490 1.029549330 0.773586770 H7 H 0.268555220 0.989509980 1.067811830 H8 H 0.231031880 1.226949630 0.899763020 H9 H 0.134250500 0.621763500 1.001150530 H10 H 0.305330240 0.809855360 1.121363570 H11 H 0.232638820 1.269830010 0.795835600 H12 H 0.061550260 1.081756960 0.675626320 H13 H -0.047401680 1.246758360 0.976077590 H14 H 0.123680520 1.434853130 1.096283270 #END data_TH5_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 7.5267 _cell_length_b 11.8633 _cell_length_c 16.8691 _cell_angle_alpha 90.0 _cell_angle_beta 104.1498 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.865553360 0.828076520 0.244305520 C2 C 0.873673420 0.527852130 0.101861130 C3 C 0.879935100 0.802751750 0.399007060 C4 C 0.977080220 0.761922800 0.475245160 C5 C 1.020542040 0.668484410 0.198590420 C6 C 1.145968830 0.707773580 0.482879210 C7 C 0.704786790 0.582002270 0.094224410 C8 C 1.217885930 0.694393680 0.414282850 C9 C 1.008461730 0.903361840 0.220076370 C10 C 0.694229620 0.680041200 0.139174340 C11 C 1.178117560 0.727860760 0.258433010 C12 C 1.121101610 0.734938810 0.339267840 C13 C 1.130273380 1.071183430 0.173138210 C14 C 0.951909480 0.789187930 0.331620350 C15 C 0.984398090 1.013639370 0.192990590 C16 C 0.851349580 0.722731110 0.190941540 C17 C 1.032187840 0.571683000 0.154454630 C18 C 1.322342590 0.905283250 0.208257370 C19 C 1.177654360 0.849113880 0.227721160 C20 C 1.299157840 1.017032740 0.180766500 C21 C 1.432627190 1.187486710 0.132750600 C22 C 1.247619440 1.246805120 0.124391310 C23 C 0.545499300 0.439588960 -0.005854000 C24 C 0.730507630 0.380262840 0.002517490 C25 C 1.179791750 0.677104880 0.631277020 C26 C 0.994773600 0.736415340 0.622912770 N1 N 0.910725720 0.773369610 0.545093250 N2 N 1.237884070 0.668473450 0.559881640 N3 N 1.113338360 1.182383130 0.145562620 N4 N 1.440490910 1.077483370 0.160336870 N5 N 0.550640300 0.535448130 0.041194990 N6 N 0.877798460 0.430557690 0.055982770 O1 O 1.222335980 1.342964290 0.100928620 O2 O 1.561484130 1.234233490 0.116266070 O3 O 0.405992450 0.404438480 -0.050522030 O4 O 0.745132730 0.295678710 -0.035168120 O5 O 1.267477300 0.640773180 0.695881720 O6 O 0.928304630 0.749487140 0.680547250 H1 H 0.734228910 0.870180470 0.238367340 H2 H 0.749315500 0.844546900 0.393759050 H3 H 1.348737010 0.652349010 0.420853850 H4 H 0.562815220 0.721309170 0.132819150 H5 H 1.309435700 0.685751030 0.264366380 H6 H 0.854222900 1.056330800 0.186869280 H7 H 1.162250490 0.529119070 0.159917720 H8 H 1.453636870 0.864136610 0.213945260 H9 H 0.427711770 0.573623980 0.035037450 H10 H 0.998786710 0.390521860 0.060860070 H11 H 1.563257440 1.039494030 0.165538120 H12 H 0.992183280 1.222596910 0.139736940 H13 H 0.788918620 0.812276710 0.540529970 H14 H 1.360006620 0.629186450 0.566346890 #END data_TH5_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 14.8413 _cell_length_b 7.3575 _cell_length_c 52.8807 _cell_angle_alpha 90.0 _cell_angle_beta 150.1164 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.088697720 0.921073140 0.610223960 C2 C -0.490583970 0.873514650 0.464479260 C3 C 0.245890900 0.787650680 0.688409940 C4 C 0.280726730 0.634643230 0.711894250 C5 C -0.189805710 0.750951160 0.534607120 C6 C 0.208927950 0.465131760 0.687663070 C7 C -0.418787370 1.043026840 0.488709000 C8 C 0.102214010 0.448451700 0.639921680 C9 C 0.152123160 0.856619390 0.599647750 C10 C -0.231154950 1.066150560 0.536209580 C11 C -0.044183850 0.607356300 0.565378240 C12 C 0.068496230 0.600162150 0.617012970 C13 C 0.312442180 0.869293050 0.599118410 C14 C 0.140427870 0.769979300 0.641288440 C15 C 0.267509310 0.947666150 0.611503300 C16 C -0.117879020 0.920768420 0.558881320 C17 C -0.374826820 0.726942290 0.487723060 C18 C 0.123824180 0.608479670 0.563011130 C19 C 0.080189690 0.686804290 0.575371010 C20 C 0.240634520 0.699788340 0.574884150 C21 C 0.402541220 0.704908980 0.573209650 C22 C 0.481198250 0.890597160 0.599755630 C23 C -0.725463700 1.177307910 0.417551050 C24 C -0.804115960 0.991606980 0.391010040 C25 C 0.350139740 0.317708010 0.759301250 C26 C 0.428780500 0.503404460 0.785843720 N1 N 0.386116020 0.644960400 0.759355260 N2 N 0.247029980 0.316594160 0.712416050 N3 N 0.428088050 0.955276340 0.610214620 N4 N 0.288979950 0.626923170 0.563267380 N5 N -0.538959090 1.185039030 0.464196680 N6 N -0.678038210 0.856676090 0.417258410 O1 O 0.582226960 0.973404510 0.610597570 O2 O 0.438065340 0.633003720 0.561944150 O3 O -0.820744680 1.306775410 0.398744660 O4 O -0.964924290 0.966355710 0.350094650 O5 O 0.377061190 0.182830220 0.778295980 O6 O 0.521205160 0.523241050 0.826949670 H1 H 0.144522560 1.052882720 0.629064200 H2 H 0.302121580 0.918247050 0.707493250 H3 H 0.047277880 0.316609800 0.621489170 H4 H -0.176962580 1.197934500 0.554643730 H5 H -0.100022070 0.475552540 0.546534690 H6 H 0.323834700 1.078940620 0.630260960 H7 H -0.431791870 0.596286940 0.468642110 H8 H 0.068973000 0.477324610 0.544248080 H9 H -0.489102400 1.308262100 0.481228640 H10 H -0.731874190 0.735072870 0.399298220 H11 H 0.238195480 0.504598970 0.545765850 H12 H 0.480994870 1.077772700 0.627708190 H13 H 0.438871640 0.766479200 0.777318060 H14 H 0.196107980 0.193288930 0.695385840 #END data_TH5_01880 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.2281 _cell_length_b 21.5123 _cell_length_c 19.1358 _cell_angle_alpha 90.0 _cell_angle_beta 117.2963 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.297858990 0.722748260 0.303474830 C2 C 0.004812610 0.811399210 0.428804770 C3 C 0.311310430 0.601828380 0.305090770 C4 C 0.200759730 0.545681020 0.286819880 C5 C -0.006653520 0.755891740 0.317765950 C6 C -0.017372240 0.546146450 0.251275580 C7 C 0.222942410 0.810936060 0.464348080 C8 C -0.125180990 0.602759540 0.233967290 C9 C 0.200267290 0.755917340 0.223978690 C10 C 0.326444040 0.782713710 0.426166840 C11 C -0.105841710 0.723610250 0.237693070 C12 C -0.014850070 0.657959880 0.252201050 C13 C 0.191524070 0.812256890 0.113921710 C14 C 0.203676090 0.657493600 0.287808140 C15 C 0.305011200 0.783614260 0.187190400 C16 C 0.211870600 0.755426340 0.353374190 C17 C -0.110053810 0.783641820 0.355040770 C18 C -0.131474850 0.784552140 0.116068510 C19 C -0.018259320 0.756385830 0.188371020 C20 C -0.026606540 0.812726400 0.078379590 C21 C -0.045828110 0.870814630 -0.036730570 C22 C 0.193124820 0.870302260 0.002205630 C23 C 0.244970190 0.868142890 0.580461000 C24 C 0.006014350 0.868645260 0.541527480 C25 C -0.030584730 0.430914090 0.248615160 C26 C 0.208371200 0.430404330 0.287558350 N1 N 0.301579840 0.488296740 0.302993880 N2 N -0.120970850 0.489197920 0.234141100 N3 N 0.289365150 0.840840910 0.074324120 N4 N -0.133186800 0.841752440 0.005475160 N5 N 0.330911900 0.839098340 0.537757440 N6 N -0.091634230 0.840000420 0.468902360 O1 O 0.289023100 0.894067940 -0.028405060 O2 O -0.149003470 0.894997370 -0.099785340 O3 O 0.349306520 0.891570930 0.643918760 O4 O -0.088729710 0.892484960 0.572552760 O5 O -0.131281170 0.383536200 0.232014990 O6 O 0.306758620 0.382601720 0.303410590 H1 H 0.467472320 0.722387860 0.331114020 H2 H 0.480154810 0.600953460 0.332599080 H3 H -0.294050520 0.602604600 0.206449320 H4 H 0.495353150 0.782609030 0.454194050 H5 H -0.275454560 0.723973540 0.210058580 H6 H 0.473829080 0.783510190 0.214197430 H7 H -0.278859220 0.784258660 0.328036250 H8 H -0.300371330 0.785175710 0.088049190 H9 H 0.488505850 0.839133640 0.564157420 H10 H -0.249079140 0.840700100 0.443970240 H11 H -0.290763270 0.842462340 -0.020922210 H12 H 0.446828280 0.840879360 0.099263840 H13 H 0.459082570 0.487219440 0.328666120 H14 H -0.278508460 0.488792010 0.208469700 #END data_TH5_01881 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 37.3311 _cell_length_b 12.3816 _cell_length_c 19.3324 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.855956510 0.347085810 0.499159360 C2 C 0.945257150 0.443565080 0.625803580 C3 C 0.822191390 0.171241490 0.533668040 C4 C 0.802404100 0.115532640 0.583872800 C5 C 0.882132270 0.426907760 0.603234740 C6 C 0.794852380 0.164659720 0.647553480 C7 C 0.952809150 0.394442080 0.562122550 C8 C 0.807080980 0.269545400 0.661096730 C9 C 0.834396030 0.451389460 0.491664670 C10 C 0.924763020 0.361429410 0.518839260 C11 C 0.841980910 0.438006670 0.617014390 C12 C 0.826593760 0.323947570 0.611258640 C13 C 0.803039260 0.594010430 0.432740990 C14 C 0.834158500 0.274732490 0.547462320 C15 C 0.822626270 0.497527440 0.430608840 C16 C 0.889697820 0.377693560 0.539439330 C17 C 0.909650860 0.459731240 0.646270190 C18 C 0.807518250 0.595839430 0.558034090 C19 C 0.826831690 0.500608100 0.555460210 C20 C 0.795489580 0.643141960 0.496420750 C21 C 0.762811280 0.792442900 0.438665350 C22 C 0.771082740 0.738623420 0.368906740 C23 C 1.018230900 0.409334960 0.582398850 C24 C 1.009957890 0.463139010 0.652162760 C25 C 0.761776470 0.002846600 0.688072800 C26 C 0.770051580 -0.050973360 0.618315100 N1 N 0.789714530 0.011092610 0.572623010 N2 N 0.775086280 0.106257030 0.695981600 N3 N 0.790548700 0.643882700 0.372747390 N4 N 0.775925070 0.739059970 0.496104650 N5 N 0.988618320 0.379963210 0.543852360 N6 N 0.973989190 0.475129560 0.667208110 O1 O 0.761184730 0.776888880 0.314744950 O2 O 0.746016890 0.875535050 0.442620740 O3 O 1.048541720 0.394052000 0.562961350 O4 O 1.033376070 0.492669510 0.690851240 O5 O 0.744829380 -0.042528290 0.732615180 O6 O 0.760001920 -0.141191890 0.604742410 H1 H 0.861829340 0.308887610 0.449642930 H2 H 0.827890100 0.132480320 0.484538950 H3 H 0.801089510 0.306840330 0.710560330 H4 H 0.930899920 0.323476230 0.469648270 H5 H 0.836110900 0.476206380 0.666531580 H6 H 0.828326240 0.460150590 0.381042140 H7 H 0.904095690 0.497839440 0.695669430 H8 H 0.801530170 0.634529710 0.607057760 H9 H 0.994489530 0.344604680 0.498014270 H10 H 0.968952870 0.510710350 0.713345060 H11 H 0.770263850 0.775481980 0.541699170 H12 H 0.795795140 0.609352400 0.326370870 H13 H 0.794962090 -0.025445350 0.526882260 H14 H 0.769423390 0.140674980 0.742209550 #END data_TH5_01882 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 22.6733 _cell_length_b 24.866 _cell_length_c 12.0582 _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 0.592789490 0.393966970 0.899138890 C2 C 0.569860240 0.223296750 0.857341370 C3 C 0.661223460 0.426087750 1.059278690 C4 C 0.717651560 0.425680940 1.106662260 C5 C 0.625518670 0.305104790 0.837820210 C6 C 0.763421620 0.396963180 1.055660720 C7 C 0.524089420 0.252014060 0.908338910 C8 C 0.752811020 0.368620950 0.957224500 C9 C 0.605851120 0.413454960 0.781443590 C10 C 0.529223780 0.307651570 0.924048390 C11 C 0.677496470 0.340817910 0.804749240 C12 C 0.696986900 0.369234640 0.911022590 C13 C 0.595008220 0.467537370 0.617306270 C14 C 0.651134410 0.398005210 0.962115130 C15 C 0.577588850 0.454628080 0.725575670 C16 C 0.579665810 0.333873940 0.888912340 C17 C 0.620814770 0.250185660 0.821995430 C18 C 0.669171180 0.397159850 0.623514520 C19 C 0.651702510 0.384684110 0.730347670 C20 C 0.640775230 0.438817540 0.566301340 C21 C 0.631745400 0.493223610 0.394732570 C22 C 0.581608170 0.524683670 0.450604850 C23 C 0.464569690 0.169033430 0.930825530 C24 C 0.514712820 0.137573440 0.874968190 C25 C 0.834123710 0.424133460 1.202288060 C26 C 0.783983090 0.455589130 1.258162930 N1 N 0.730190380 0.453295220 1.204492080 N2 N 0.818853090 0.397664390 1.105696900 N3 N 0.567998320 0.508658410 0.557312120 N4 N 0.656654460 0.453022290 0.458506490 N5 N 0.474207490 0.223630400 0.942192370 N6 N 0.562869290 0.168001880 0.843394600 O1 O 0.556091100 0.560818410 0.404037240 O2 O 0.648004970 0.503154980 0.301625180 O3 O 0.420004460 0.147309860 0.962361050 O4 O 0.511926450 0.089638870 0.859979770 O5 O 0.883298420 0.422802420 1.240578800 O6 O 0.791382260 0.480460460 1.343011240 H1 H 0.557198920 0.416296130 0.938795040 H2 H 0.626099050 0.448447240 1.099422840 H3 H 0.788547890 0.346517120 0.918411430 H4 H 0.493536610 0.329504680 0.963619450 H5 H 0.713084380 0.318485160 0.765093170 H6 H 0.542110010 0.477109490 0.764303680 H7 H 0.655989110 0.227578390 0.782602750 H8 H 0.704549190 0.375175980 0.583275250 H9 H 0.440785570 0.243827150 0.979143830 H10 H 0.595555190 0.146722790 0.806699360 H11 H 0.689634170 0.432643170 0.420588210 H12 H 0.534873310 0.529753880 0.593053930 H13 H 0.697576840 0.474210070 1.242289370 H14 H 0.852345680 0.377108670 1.069828800 #END data_TH5_01883 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 15.4375 _cell_length_b 10.6918 _cell_length_c 13.0181 _cell_angle_alpha 106.8532 _cell_angle_beta 122.1853 _cell_angle_gamma 80.2995 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.780293390 0.721223090 0.453721810 C2 C 0.731416820 0.384856440 0.151423280 C3 C 0.686969740 0.938448040 0.395483430 C4 C 0.593844990 1.004588450 0.334613430 C5 C 0.678894120 0.537945190 0.285481520 C6 C 0.501234510 0.938926890 0.271708560 C7 C 0.824028210 0.450513700 0.214329670 C8 C 0.501652110 0.807055600 0.269604670 C9 C 0.764595430 0.668036980 0.539627570 C10 C 0.843941620 0.560602760 0.313440110 C11 C 0.608898060 0.599700600 0.337301910 C12 C 0.593907450 0.742518050 0.329919570 C13 C 0.804859220 0.624704660 0.731936370 C14 C 0.686685230 0.808299060 0.392940290 C15 C 0.830866100 0.679391610 0.666422890 C16 C 0.771671780 0.603723270 0.348499860 C17 C 0.658618710 0.429214610 0.187560250 C18 C 0.645556290 0.547988520 0.540548120 C19 C 0.671819250 0.602252210 0.476608640 C20 C 0.712252720 0.559035270 0.669031040 C21 C 0.749415420 0.511309840 0.864314320 C22 C 0.850863590 0.583243770 0.933223500 C23 C 0.882511970 0.295767560 0.079106610 C24 C 0.781054430 0.223848650 0.010186570 C25 C 0.401203870 1.138174210 0.208610590 C26 C 0.502655590 1.210100930 0.277512100 N1 N 0.589816450 1.135737820 0.334285470 N2 N 0.410417320 1.008542660 0.212428220 N3 N 0.868880350 0.633351970 0.859761700 N4 N 0.689489230 0.506136060 0.737903320 N5 N 0.894232980 0.402978460 0.175235350 N6 N 0.714836460 0.275784700 0.053384510 O1 O 0.910294460 0.594790300 1.043803400 O2 O 0.724320850 0.462948120 0.917489470 O3 O 0.947104190 0.260526020 0.050751230 O4 O 0.761114140 0.128699560 -0.075597690 O5 O 0.319464520 1.191767610 0.155063970 O6 O 0.505439900 1.323615520 0.281359070 H1 H 0.852305960 0.772276520 0.502634250 H2 H 0.758232940 0.990181880 0.443913630 H3 H 0.429534520 0.757130640 0.220639000 H4 H 0.915873420 0.610725990 0.361516030 H5 H 0.536888170 0.548639720 0.288384110 H6 H 0.902739550 0.730027740 0.716004170 H7 H 0.587170620 0.377679010 0.138249070 H8 H 0.574055030 0.496952220 0.492737360 H9 H 0.961459980 0.449375080 0.219778670 H10 H 0.648303710 0.227361240 0.007068300 H11 H 0.622880080 0.458432610 0.693753750 H12 H 0.936025580 0.680478690 0.906460760 H13 H 0.656079080 1.184450100 0.379308570 H14 H 0.342925060 0.962428130 0.166612220 #END data_TH5_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 29.3889 _cell_length_b 23.252 _cell_length_c 20.8638 _cell_angle_alpha 90.0 _cell_angle_beta 153.5041 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.498166450 0.622958270 0.609628100 C2 C 0.171010730 0.635817680 0.207454570 C3 C 0.577859340 0.594589730 0.600299890 C4 C 0.590505550 0.607759120 0.551188340 C5 C 0.336187770 0.672074240 0.385943980 C6 C 0.544744880 0.657062520 0.467650180 C7 C 0.216770280 0.586515520 0.290993290 C8 C 0.486287740 0.693246990 0.433132610 C9 C 0.534162780 0.678439410 0.687148410 C10 C 0.322983430 0.580096100 0.422844650 C11 C 0.413475110 0.714204780 0.455021380 C12 C 0.474194010 0.679927440 0.482040950 C13 C 0.628780880 0.737512880 0.880068620 C14 C 0.520039130 0.630535540 0.565732570 C15 C 0.603955130 0.683071140 0.824565310 C16 C 0.382030110 0.622682370 0.469632350 C17 C 0.231414280 0.678754810 0.255677180 C18 C 0.512379550 0.781728320 0.657399710 C19 C 0.488316790 0.727832080 0.603457790 C20 C 0.583015540 0.786816020 0.796528090 C21 C 0.678411290 0.850014630 0.991479180 C22 C 0.728542480 0.796004980 1.082992300 C23 C 0.048651500 0.546841200 0.110933740 C24 C -0.001477830 0.600848080 0.019412710 C25 C 0.615213160 0.635883060 0.448712370 C26 C 0.665335430 0.581870570 0.540215680 N1 N 0.647986440 0.572986120 0.582920970 N2 N 0.559340630 0.668492760 0.421094130 N3 N 0.698621370 0.744590000 1.017885270 N4 N 0.609963880 0.840097430 0.856052240 N5 N 0.153739830 0.544899830 0.238840680 N6 N 0.065098090 0.640406900 0.077021000 O1 O 0.789714450 0.798631500 1.203256190 O2 O 0.697832020 0.897637460 1.035511930 O3 O -0.000785650 0.508936930 0.073071180 O4 O -0.092679630 0.607935210 -0.094706380 O5 O 0.624308970 0.648657230 0.404387360 O6 O 0.716181350 0.549641760 0.572113170 H1 H 0.533746600 0.584621270 0.674583640 H2 H 0.613610160 0.556319670 0.664904530 H3 H 0.451187320 0.731307220 0.368396120 H4 H 0.357645010 0.541762890 0.486688030 H5 H 0.377887660 0.752540390 0.390058420 H6 H 0.639818330 0.645176800 0.890123400 H7 H 0.195230020 0.716754580 0.190188720 H8 H 0.477386570 0.820166000 0.593617470 H9 H 0.185691640 0.509058560 0.297988620 H10 H 0.030960960 0.675769540 0.015512020 H11 H 0.577546470 0.876092470 0.797006860 H12 H 0.732291620 0.709377420 1.079487720 H13 H 0.681486100 0.537226640 0.643132130 H14 H 0.526760320 0.703943720 0.360668330 #END data_TH5_01885 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.3287 _cell_length_b 12.5816 _cell_length_c 23.5041 _cell_angle_alpha 90.0 _cell_angle_beta 62.8729 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.981686680 0.305093600 0.247931500 C2 C 1.293417690 0.155177630 0.096351400 C3 C 0.770677940 0.275293550 0.250393350 C4 C 0.680991560 0.202956960 0.254471330 C5 C 1.111426290 0.151541670 0.196901210 C6 C 0.697269660 0.093846730 0.259961800 C7 C 1.277143180 0.264287560 0.090861510 C8 C 0.803252510 0.056958880 0.261378050 C9 C 0.995662240 0.277288690 0.307561740 C10 C 1.177221550 0.317117730 0.138810750 C11 C 1.011814490 0.103161430 0.258092170 C12 C 0.891311920 0.128898690 0.257324650 C13 C 1.007775860 0.308811300 0.405447180 C14 C 0.875003250 0.238206330 0.251825560 C15 C 0.993525060 0.347477420 0.353344470 C16 C 1.095120440 0.260848310 0.191400800 C17 C 1.209790070 0.098779180 0.149797070 C18 C 1.026111490 0.129147360 0.364328260 C19 C 1.011974380 0.167981580 0.313061270 C20 C 1.024062490 0.199702670 0.410935770 C21 C 1.037296690 0.227087020 0.512093100 C22 C 1.019459790 0.346611330 0.506079360 C23 C 1.463990620 0.273146930 -0.013033890 C24 C 1.481812900 0.153617580 -0.007022760 C25 C 0.498064960 0.052403450 0.262926510 C26 C 0.480237530 0.171928930 0.256906740 N1 N 0.574171180 0.236110120 0.253241710 N2 N 0.605704330 0.024748730 0.263876350 N3 N 1.006329880 0.376103550 0.452918120 N4 N 1.037884240 0.164743960 0.463548930 N5 N 1.362571870 0.317221030 0.036883040 N6 N 1.394103830 0.105862730 0.047520310 O1 O 1.017178840 0.409857850 0.545234910 O2 O 1.049854040 0.190754930 0.556264390 O3 O 1.534047160 0.324448820 -0.058325520 O4 O 1.566708930 0.105333650 -0.047309900 O5 O 0.422931860 -0.012351880 0.266531820 O6 O 0.390257390 0.206753850 0.255490140 H1 H 0.969032640 0.389934960 0.243661390 H2 H 0.757182160 0.359594860 0.246157370 H3 H 0.814960560 -0.027666090 0.265639110 H4 H 1.165459480 0.401596700 0.134096650 H5 H 1.024477160 0.018320400 0.262358050 H6 H 0.980973140 0.432085150 0.349546290 H7 H 1.223230310 0.014332960 0.153584850 H8 H 1.038776720 0.044830910 0.369026980 H9 H 1.352026760 0.396037690 0.032254730 H10 H 1.407057340 0.027093160 0.050819080 H11 H 1.049719600 0.086161890 0.468162980 H12 H 0.994658180 0.455105080 0.449600790 H13 H 0.561138600 0.314667570 0.249284540 H14 H 0.616173650 -0.054276700 0.267856420 #END data_TH5_01886 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.3655 _cell_length_b 10.384 _cell_length_c 24.4801 _cell_angle_alpha 90.0 _cell_angle_beta 65.3582 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.482982320 0.521343390 0.224409440 C2 C 0.397270020 0.312482690 0.093449490 C3 C 0.712724950 0.621995050 0.188999650 C4 C 0.805241540 0.707341080 0.150077030 C5 C 0.426747290 0.508784650 0.138408260 C6 C 0.777901170 0.779074480 0.108251080 C7 C 0.424605400 0.240748900 0.135276120 C8 C 0.658017540 0.765533910 0.105302810 C9 C 0.365344220 0.609236850 0.253874070 C10 C 0.453167550 0.303792220 0.178899900 C11 C 0.432382320 0.654100180 0.147001210 C12 C 0.567262940 0.681079460 0.143883660 C13 C 0.184160190 0.707417050 0.334500640 C14 C 0.594651780 0.609218350 0.185786030 C15 C 0.289194110 0.622041770 0.314760830 C16 C 0.454135220 0.436921480 0.180309650 C17 C 0.398464080 0.447337890 0.095201750 C18 C 0.234475100 0.765572110 0.231066730 C19 C 0.337950810 0.681096870 0.211972610 C20 C 0.156813610 0.779143880 0.292675100 C21 C -0.031214610 0.883712360 0.373824710 C22 C -0.001260380 0.805135220 0.419642680 C23 C 0.395471670 0.035046230 0.090899250 C24 C 0.365538110 0.113628770 0.045075680 C25 C 0.993708040 0.883545500 0.069473260 C26 C 1.023662100 0.804956500 0.115288790 N1 N 0.925737780 0.723852230 0.151433350 N2 N 0.872777470 0.862808040 0.070410040 N3 N 0.104354160 0.723970660 0.395339750 N4 N 0.051376890 0.862912620 0.314317090 N5 N 0.422331160 0.106806200 0.131868790 N6 N 0.369367640 0.245763750 0.050848450 O1 O -0.065888570 0.814164800 0.473060960 O2 O -0.120783460 0.958221630 0.389072110 O3 O 0.395356620 -0.081211670 0.090844260 O4 O 0.340500410 0.062840630 0.006839270 O5 O 1.070892490 0.957979860 0.035188770 O6 O 1.125807450 0.813905600 0.119170760 H1 H 0.504239200 0.465562960 0.256932050 H2 H 0.734857080 0.566920260 0.221214470 H3 H 0.637824710 0.821513000 0.072759910 H4 H 0.474196710 0.247358020 0.211069810 H5 H 0.411123130 0.709871820 0.114476890 H6 H 0.309529380 0.566968940 0.347509780 H7 H 0.377161650 0.501963510 0.062617520 H8 H 0.212470880 0.821546670 0.199060310 H9 H 0.441870010 0.053706180 0.161777310 H10 H 0.349436790 0.296268020 0.020345250 H11 H 0.030431780 0.915364170 0.284648350 H12 H 0.122895540 0.672817340 0.426077740 H13 H 0.946884660 0.672686730 0.181394460 H14 H 0.854433550 0.915256230 0.039968070 #END data_TH5_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 17.8287 _cell_length_b 16.826 _cell_length_c 45.5565 _cell_angle_alpha 90.0 _cell_angle_beta 51.9228 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.372363830 0.554151020 0.128722930 C2 C 0.320593000 0.480785910 0.230337030 C3 C 0.229442250 0.549385030 0.126853240 C4 C 0.137555080 0.575850430 0.142015990 C5 C 0.310852750 0.575283170 0.193181060 C6 C 0.090460070 0.629435200 0.171947910 C7 C 0.367690620 0.427202260 0.200405180 C8 C 0.135201710 0.656608600 0.186749070 C9 C 0.426012060 0.632583710 0.119456160 C10 C 0.386372760 0.448004580 0.166674360 C11 C 0.285204640 0.653320730 0.184118720 C12 C 0.225896780 0.630183030 0.171617430 C13 C 0.551780010 0.727759950 0.081950510 C14 C 0.273077670 0.576502630 0.141630900 C15 C 0.511911800 0.652973340 0.085894460 C16 C 0.358033420 0.521602040 0.163195340 C17 C 0.292127960 0.555230980 0.226570540 C18 C 0.417680190 0.760195100 0.145789800 C19 C 0.378834040 0.686264680 0.149442550 C20 C 0.504689160 0.781342780 0.111882940 C21 C 0.632116430 0.881958100 0.074623070 C22 C 0.683704120 0.823259260 0.041833820 C23 C 0.379953950 0.327294880 0.237301410 C24 C 0.328351800 0.385991590 0.270092200 C25 C -0.051449130 0.631252020 0.173752940 C26 C 0.000138810 0.572547000 0.140965590 N1 N 0.090351810 0.550377320 0.128176570 N2 N -0.000878670 0.654177080 0.186159150 N3 N 0.638167740 0.751287810 0.048735860 N4 N 0.546947270 0.855084610 0.106720010 N5 N 0.394716470 0.353805470 0.205390940 N6 N 0.303489740 0.457606700 0.263371800 O1 O 0.758740860 0.839297240 0.012200540 O2 O 0.664166480 0.946903480 0.072304670 O3 O 0.405595490 0.262651000 0.239465280 O4 O 0.310991680 0.370245910 0.299576380 O5 O -0.130617840 0.655383390 0.187573450 O6 O -0.036053910 0.547762670 0.127472200 H1 H 0.408984910 0.512484240 0.105449040 H2 H 0.265276390 0.507903530 0.103683650 H3 H 0.098120170 0.698084360 0.209921680 H4 H 0.422873370 0.406088530 0.143675460 H5 H 0.248584660 0.694983530 0.207394180 H6 H 0.548944530 0.611932220 0.062550680 H7 H 0.255717590 0.596276910 0.249912030 H8 H 0.381806390 0.802111470 0.168788270 H9 H 0.428795420 0.314487250 0.184021520 H10 H 0.269540220 0.495676020 0.285232880 H11 H 0.513773140 0.894410770 0.128085830 H12 H 0.673010980 0.713221980 0.026872810 H13 H 0.123456770 0.511668080 0.106567900 H14 H -0.035787820 0.692865450 0.207777150 #END data_TH5_01888 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 9.6606 _cell_length_b 14.6138 _cell_length_c 21.6036 _cell_angle_alpha 90.0 _cell_angle_beta 145.1468 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.235997330 0.238061020 0.252381220 C2 C -0.370807540 0.385359290 0.105466360 C3 C 0.645189010 0.325320210 0.392734180 C4 C 0.832219160 0.372780970 0.491230150 C5 C 0.005589490 0.303801210 0.253669880 C6 C 0.825133310 0.385384500 0.552929860 C7 C -0.363728300 0.372753490 0.043765030 C8 C 0.631006780 0.350543040 0.516196590 C9 C 0.232020000 0.147894410 0.286773880 C10 C -0.170386050 0.325315960 0.087582920 C11 C 0.222880120 0.261386960 0.366568720 C12 C 0.447167520 0.303788560 0.418890300 C13 C 0.230301910 -0.015269500 0.300823500 C14 C 0.454268710 0.291160640 0.357080150 C15 C 0.234716850 0.060701990 0.262887680 C16 C 0.012685110 0.291174440 0.191858190 C17 C -0.184555500 0.350539690 0.211051910 C18 C 0.220510780 0.085920360 0.386340030 C19 C 0.224912220 0.160520170 0.348581900 C20 C 0.223198930 -0.002666830 0.362516570 C21 C 0.221124230 -0.170260050 0.379896430 C22 C 0.228896420 -0.184065720 0.312311030 C23 C -0.751409260 0.456214740 -0.111897570 C24 C -0.759153290 0.470031460 -0.044301740 C25 C 1.214348340 0.470130860 0.694080410 C26 C 1.222100490 0.456330410 0.626486330 N1 N 1.028762380 0.408607980 0.530871620 N2 N 1.015035330 0.433024460 0.650391760 N3 N 0.232755500 -0.104600310 0.279070450 N4 N 0.218986520 -0.080186810 0.398575730 N5 N -0.552855280 0.408551720 -0.060889720 N6 N -0.566579980 0.432963840 0.058630230 O1 O 0.231406550 -0.259268010 0.290114940 O2 O 0.217202850 -0.233960310 0.414022330 O3 O -0.908416440 0.485159900 -0.203119260 O4 O -0.922595970 0.510497340 -0.079202270 O5 O 1.371936280 0.510646790 0.779290050 O6 O 1.386134550 0.485356820 0.655375380 H1 H 0.241500390 0.228260790 0.204402770 H2 H 0.652417730 0.315936800 0.345591000 H3 H 0.627260660 0.360677190 0.564575480 H4 H -0.166635870 0.315936240 0.039137900 H5 H 0.217359290 0.271190210 0.414540250 H6 H 0.240207390 0.050194930 0.215194820 H7 H -0.191776120 0.360670370 0.258131160 H8 H 0.215000610 0.094925260 0.434160250 H9 H -0.550239250 0.399984700 -0.106428510 H10 H -0.574176590 0.442608730 0.102208860 H11 H 0.213857850 -0.072167790 0.443223650 H12 H 0.237854930 -0.114782560 0.234605640 H13 H 1.036366000 0.400059660 0.487197180 H14 H 1.012422190 0.442670270 0.695834980 #END data_TH5_01889 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 23.0654 _cell_length_b 23.0654 _cell_length_c 23.0654 _cell_angle_alpha 118.0438 _cell_angle_beta 118.0438 _cell_angle_gamma 118.0438 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.344028390 0.214378150 0.578879550 C2 C 0.408055460 0.080351690 0.622066350 C3 C 0.379190040 0.256362430 0.503624180 C4 C 0.337394480 0.199340560 0.401563490 C5 C 0.269859800 0.036162750 0.482283990 C6 C 0.228704890 0.056298230 0.276514550 C7 C 0.516742560 0.223391650 0.747115020 C8 C 0.161700470 -0.029870290 0.253397660 C9 C 0.202437250 0.110956350 0.489885780 C10 C 0.501513770 0.272774190 0.739281410 C11 C 0.142875430 -0.050352640 0.347450290 C12 C 0.203613830 0.027268900 0.354684900 C13 C 0.039273990 0.037871590 0.428432750 C14 C 0.312497920 0.170569020 0.479958560 C15 C 0.175897920 0.146253230 0.521950060 C16 C 0.378744650 0.179462020 0.607558370 C17 C 0.284019700 -0.013462630 0.489047770 C18 C -0.041589650 -0.139977500 0.271731840 C19 C 0.093551730 -0.032344940 0.364612930 C20 C -0.069413290 -0.105170040 0.303389090 C21 C -0.242686710 -0.187198140 0.234185140 C22 C -0.123623070 -0.030501960 0.371167710 C23 C 0.664265950 0.275628290 0.897054580 C24 C 0.545207520 0.118934470 0.760066290 C25 C 0.249310750 0.079272590 0.189874140 C26 C 0.368383910 0.235973120 0.326865870 N1 N 0.401112720 0.281145790 0.420141660 N2 N 0.190568280 0.004054460 0.177906020 N3 N 0.006832840 0.067597740 0.455663970 N4 N -0.203709310 -0.209495330 0.213438190 N5 N 0.638275450 0.312941910 0.877117570 N6 N 0.427729030 0.035851880 0.634882520 O1 O -0.143431970 0.003718030 0.402119520 O2 O -0.361694140 -0.283523160 0.151003730 O3 O 0.772625770 0.359646980 1.013566790 O4 O 0.554383710 0.072411250 0.762448790 O5 O 0.210386820 0.026312320 0.099515630 O6 O 0.428674360 0.313569850 0.350647060 H1 H 0.428543250 0.325603910 0.676115950 H2 H 0.463439110 0.367224050 0.600062810 H3 H 0.077680450 -0.140466170 0.156237240 H4 H 0.586288260 0.383707450 0.836726550 H5 H 0.058366250 -0.161576680 0.250220160 H6 H 0.259283210 0.256647410 0.618465320 H7 H 0.200517270 -0.123990240 0.392889880 H8 H -0.126475510 -0.251043220 0.174653020 H9 H 0.717673320 0.416526290 0.968344170 H10 H 0.350157010 -0.067150160 0.545503490 H11 H -0.283278980 -0.313274500 0.122729760 H12 H 0.084241660 0.170409770 0.545561020 H13 H 0.479781390 0.384638400 0.509934420 H14 H 0.112249560 -0.099047650 0.087087210 #END data_TH5_01890 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 34.8482 _cell_length_b 13.1841 _cell_length_c 19.4198 _cell_angle_alpha 90.0 _cell_angle_beta 71.675 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.316941710 0.675336810 0.617848120 C2 C 0.320984480 0.364799550 0.547352770 C3 C 0.343575340 0.714540440 0.726093360 C4 C 0.376067360 0.712018870 0.754020530 C5 C 0.352164410 0.525738300 0.553913990 C6 C 0.413545160 0.673199930 0.711892620 C7 C 0.283506600 0.403618290 0.589478050 C8 C 0.418569760 0.636859220 0.641794540 C9 C 0.335133070 0.733439150 0.546924620 C10 C 0.280452340 0.504216320 0.613893010 C11 C 0.386302300 0.603492790 0.539880950 C12 C 0.386341900 0.639625880 0.614654100 C13 C 0.339063690 0.860797670 0.456264950 C14 C 0.348796590 0.678516900 0.656857630 C15 C 0.318341060 0.815991310 0.523046410 C16 C 0.314619020 0.564626720 0.596116920 C17 C 0.355448830 0.426536920 0.529595080 C18 C 0.393332850 0.738308060 0.438742990 C19 C 0.372678030 0.694548080 0.504718880 C20 C 0.376539990 0.821975140 0.414134430 C21 C 0.382347680 0.951441820 0.318718120 C22 C 0.341293300 0.993967950 0.364869100 C23 C 0.249611010 0.239548470 0.584672820 C24 C 0.290667820 0.197020550 0.538531200 C25 C 0.443405770 0.705888110 0.810082800 C26 C 0.402349290 0.748405270 0.856234430 N1 N 0.372430490 0.747344190 0.823458890 N2 N 0.445029920 0.672145160 0.741852310 N3 N 0.323495530 0.944120700 0.429674800 N4 N 0.396092120 0.868912930 0.348060400 N5 N 0.250021700 0.339505550 0.605842880 N6 N 0.322620560 0.264311130 0.524235280 O1 O 0.325850740 1.065904440 0.345522580 O2 O 0.401111100 0.987960440 0.260929240 O3 O 0.219250070 0.188756310 0.601071730 O4 O 0.294513440 0.110793900 0.516495820 O5 O 0.472096620 0.702412630 0.832239520 O6 O 0.396833280 0.780342850 0.916844630 H1 H 0.287799520 0.705519640 0.650604630 H2 H 0.314689300 0.744747750 0.759151320 H3 H 0.447706820 0.606961890 0.609631550 H4 H 0.251296990 0.533523680 0.646474450 H5 H 0.415443050 0.573303010 0.507123660 H6 H 0.289348180 0.846630690 0.555242890 H7 H 0.384317070 0.395746240 0.496952140 H8 H 0.422361290 0.708840430 0.405711730 H9 H 0.222751130 0.366474270 0.636216630 H10 H 0.349479040 0.235213560 0.493773400 H11 H 0.423181800 0.841725520 0.317037370 H12 H 0.296457020 0.972995260 0.459495540 H13 H 0.345545420 0.775584550 0.854529200 H14 H 0.472274130 0.644332020 0.712076450 #END data_TH5_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 18.2821 _cell_length_b 29.8311 _cell_length_c 22.5317 _cell_angle_alpha 90.0 _cell_angle_beta 47.5232 _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 0.320199660 0.414769150 0.352434290 C2 C 0.032771960 0.450176790 0.441190560 C3 C 0.364285380 0.441861340 0.434866380 C4 C 0.340949250 0.441378630 0.508250450 C5 C 0.140323610 0.405792400 0.443915270 C6 C 0.259003680 0.416873110 0.573477770 C7 C 0.114716520 0.474681270 0.375962030 C8 C 0.200306990 0.392825870 0.565389970 C9 C 0.327879160 0.364724730 0.334385900 C10 C 0.210001610 0.464578790 0.344657890 C11 C 0.168540760 0.369416550 0.473151460 C12 C 0.223863710 0.393485980 0.492750400 C13 C 0.400335010 0.296980420 0.256307620 C14 C 0.305958600 0.418035070 0.427404680 C15 C 0.404778270 0.343393930 0.263061090 C16 C 0.222416180 0.430341830 0.378570100 C17 C 0.046023090 0.415542480 0.475185030 C18 C 0.240799130 0.294357970 0.393578510 C19 C 0.245783840 0.340174860 0.399729980 C20 C 0.318386980 0.272475150 0.321532330 C21 C 0.389241790 0.201499230 0.244108060 C22 C 0.479010680 0.228343970 0.172656220 C23 C 0.007691710 0.521572370 0.370089070 C24 C -0.082077830 0.494731050 0.441550130 C25 C 0.291218680 0.439799330 0.659871840 C26 C 0.380982270 0.466647090 0.588419620 N1 N 0.397267230 0.464811250 0.518993270 N2 N 0.238526790 0.417341500 0.645348040 N3 N 0.475815710 0.273839080 0.185796360 N4 N 0.317068030 0.226369020 0.312145590 N5 N 0.098086640 0.508844640 0.344035680 N6 N -0.060649750 0.461373690 0.470387310 O1 O 0.547274660 0.210701810 0.109635920 O2 O 0.382726890 0.161491600 0.240619670 O3 O -0.000719020 0.551628740 0.339175180 O4 O -0.165279190 0.502428720 0.470178770 O5 O 0.268726340 0.438575200 0.724031340 O6 O 0.433269350 0.487794610 0.593052120 H1 H 0.383916960 0.433824110 0.301714600 H2 H 0.427883150 0.460937570 0.384744610 H3 H 0.137032860 0.373964420 0.616255560 H4 H 0.272939670 0.483753450 0.294153140 H5 H 0.104818750 0.350363350 0.523870620 H6 H 0.468549010 0.362051950 0.212210230 H7 H -0.017906840 0.396776350 0.525664710 H8 H 0.177695360 0.275076630 0.443709630 H9 H 0.156550230 0.526832410 0.296911790 H10 H -0.120536800 0.443972340 0.517475230 H11 H 0.258373650 0.208223620 0.358729890 H12 H 0.535470320 0.291086850 0.138175520 H13 H 0.456666120 0.482667870 0.472429850 H14 H 0.179582000 0.399801660 0.692987660 #END data_TH5_01892 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 17.3675 _cell_length_b 12.2748 _cell_length_c 9.0767 _cell_angle_alpha 108.704 _cell_angle_beta 103.236 _cell_angle_gamma 88.6427 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.263971540 0.159859280 0.261476800 C2 C 0.444687410 0.249894780 0.059438360 C3 C 0.117066760 0.164609130 0.114682080 C4 C 0.057529120 0.122483860 -0.025944010 C5 C 0.345769900 0.118575150 0.065620300 C6 C 0.074286450 0.039666360 -0.160665320 C7 C 0.427932780 0.332710690 0.194161720 C8 C 0.150599340 -0.001109660 -0.154902960 C9 C 0.292045010 0.048677510 0.292961750 C10 C 0.369659570 0.307986980 0.264772590 C11 C 0.294985590 0.006588320 0.012145940 C12 C 0.209011580 0.040933110 -0.015630690 C13 C 0.327885330 -0.081271670 0.444327710 C14 C 0.192223510 0.123898580 0.119335160 C15 C 0.301431890 0.025666650 0.435370170 C16 C 0.328983480 0.201541570 0.200584870 C17 C 0.403188490 0.142263960 -0.004819170 C18 C 0.334972400 -0.140049280 0.165796590 C19 C 0.308835620 -0.034288710 0.157998860 C20 C 0.344648060 -0.164086380 0.309610980 C21 C 0.382366520 -0.301913900 0.459322900 C22 C 0.364006380 -0.211192350 0.606900920 C23 C 0.529123750 0.471939850 0.194116340 C24 C 0.547473010 0.381220910 0.046521190 C25 C -0.063763290 0.034357960 -0.316736300 C26 C -0.082118540 0.125088200 -0.169158090 N1 N -0.019192970 0.160613800 -0.037037630 N2 N 0.013268130 0.000186770 -0.298012250 N3 N 0.338346700 -0.108866910 0.584902510 N4 N 0.370821550 -0.269289730 0.323937270 N5 N 0.470663350 0.438617540 0.254064730 N6 N 0.503124270 0.278188720 -0.006903550 O1 O 0.371606210 -0.228680370 0.732851280 O2 O 0.405248700 -0.394989730 0.462316840 O3 O 0.563600220 0.565582000 0.252937010 O4 O 0.597229640 0.399287470 -0.017635550 O5 O -0.113444090 -0.003973120 -0.440016070 O6 O -0.147089700 0.162356590 -0.169490150 H1 H 0.250943590 0.224256920 0.366233550 H2 H 0.103474140 0.228709690 0.218304090 H3 H 0.162950980 -0.065223540 -0.259861360 H4 H 0.357143500 0.372702000 0.369031330 H5 H 0.308018390 -0.057803780 -0.092610340 H6 H 0.288620620 0.089176510 0.540353230 H7 H 0.416616990 0.078758070 -0.109135080 H8 H 0.348114680 -0.204754050 0.062208810 H9 H 0.459221350 0.499288420 0.351316090 H10 H 0.515875680 0.219253310 -0.104236950 H11 H 0.383160300 -0.329956180 0.227655810 H12 H 0.326484910 -0.049921110 0.683193340 H13 H -0.032183740 0.220422890 0.059278760 H14 H 0.024475910 -0.059624140 -0.396263740 #END data_TH5_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 7.2373 _cell_length_b 20.3009 _cell_length_c 20.5095 _cell_angle_alpha 90.0 _cell_angle_beta 94.5929 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.910109000 0.331571550 0.725637200 C2 C 0.710264710 0.443196280 0.884045840 C3 C 1.045298450 0.215028660 0.752611590 C4 C 1.015517180 0.151531300 0.776421970 C5 C 0.680321200 0.357412100 0.802984780 C6 C 0.842165300 0.134454990 0.797370400 C7 C 0.883612060 0.460274430 0.863096520 C8 C 0.698415680 0.180858700 0.794532240 C9 C 0.752935870 0.337924530 0.671606410 C10 C 0.955363090 0.425574110 0.811728460 C11 C 0.589283490 0.299968940 0.764407290 C12 C 0.729000350 0.243418110 0.770967290 C13 C 0.609968740 0.361158950 0.564135550 C14 C 0.902664460 0.260524850 0.749979760 C15 C 0.768745180 0.357980960 0.607851000 C16 C 0.853983870 0.374519960 0.781998530 C17 C 0.608477280 0.391400210 0.853649120 C18 C 0.421860200 0.323818170 0.649770170 C19 C 0.579268740 0.320819760 0.692593020 C20 C 0.436615140 0.344087290 0.585084590 C21 C 0.281140090 0.367230040 0.475286150 C22 C 0.471040610 0.385933600 0.452338040 C23 C 0.922572020 0.549508410 0.945662980 C24 C 0.732681790 0.530795810 0.968616520 C25 C 0.950395780 0.021313710 0.825625340 C26 C 1.140300620 0.040021910 0.802681990 N1 N 1.154528330 0.103818140 0.780122300 N2 N 0.818723970 0.070739050 0.820703400 N3 N 0.618184110 0.381044970 0.499363760 N4 N 0.282370960 0.347976960 0.539946050 N5 N 0.980066340 0.512127580 0.894734750 N6 N 0.644262500 0.479048860 0.935312560 O1 O 0.489359980 0.403619980 0.397028540 O2 O 0.141257590 0.369323090 0.439092000 O3 O 1.014333470 0.593817950 0.970601540 O4 O 0.666250710 0.559509830 1.012683460 O5 O 0.919409470 -0.032854800 0.846454200 O6 O 1.267536970 0.001441970 0.804402150 H1 H 1.044901700 0.344851330 0.709348740 H2 H 1.180009400 0.227745260 0.736514950 H3 H 0.564744950 0.167138100 0.810871540 H4 H 1.089693650 0.439188200 0.795886390 H5 H 0.454491480 0.286693320 0.780699050 H6 H 0.902282590 0.371303370 0.591139290 H7 H 0.474420240 0.378577050 0.870238020 H8 H 0.287007680 0.310710790 0.665492620 H9 H 1.105440070 0.525029790 0.880140980 H10 H 0.519281640 0.467281740 0.950978210 H11 H 0.156240930 0.335799970 0.554360590 H12 H 0.742420070 0.393531860 0.483524730 H13 H 1.280468660 0.115430210 0.765179280 H14 H 0.694293200 0.057685270 0.836008430 #END data_TH5_01894 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.2436 _cell_length_b 11.5851 _cell_length_c 33.1856 _cell_angle_alpha 90.0 _cell_angle_beta 47.2307 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.561561880 0.150102240 0.126725940 C2 C 0.354658920 0.116595060 0.062143460 C3 C 0.850426060 0.164626940 0.056509210 C4 C 0.978597930 0.224744950 0.012678930 C5 C 0.474172080 0.227384060 0.084262350 C6 C 0.966359110 0.324366660 -0.008000700 C7 C 0.366892140 0.016974540 0.082824560 C8 C 0.825936350 0.363972360 0.015127140 C9 C 0.470399030 0.245267800 0.169774110 C10 C 0.433287430 0.022927440 0.104337430 C11 C 0.538909880 0.334473180 0.088453790 C12 C 0.700010530 0.304113890 0.058374610 C13 C 0.323496410 0.335685790 0.258295370 C14 C 0.712271340 0.204313430 0.079092350 C15 C 0.403693580 0.240277640 0.223999990 C16 C 0.486430870 0.127583060 0.104979650 C17 C 0.408804480 0.222277660 0.062953740 C18 C 0.379188180 0.439618850 0.182622070 C19 C 0.458132860 0.345068550 0.149057910 C20 C 0.311248150 0.435304490 0.237617280 C21 C 0.159268040 0.533171170 0.327892120 C22 C 0.172681000 0.424041600 0.350544580 C23 C 0.244242300 -0.101882670 0.061003860 C24 C 0.230853390 0.007247090 0.038343540 C25 C 1.240312900 0.350069480 -0.077436890 C26 C 1.253720490 0.240932380 -0.054785920 N1 N 1.120502990 0.188458100 -0.011580580 N2 N 1.096795890 0.381437580 -0.051640670 N3 N 0.254135600 0.335188490 0.313251770 N4 N 0.230404230 0.528163260 0.273195620 N5 N 0.311515660 -0.086301700 0.081196270 N6 N 0.287806300 0.106678220 0.041138710 O1 O 0.115747990 0.417029800 0.397665220 O2 O 0.091183300 0.617083040 0.356138090 O3 O 0.198918210 -0.194453420 0.061031920 O4 O 0.174391520 0.005592800 0.019486540 O5 O 1.348090660 0.404163770 -0.115146360 O6 O 1.372669520 0.204093740 -0.073627710 H1 H 0.571074950 0.072638120 0.142806270 H2 H 0.861125780 0.087604980 0.072212980 H3 H 0.817689630 0.441182440 -0.001187740 H4 H 0.442211270 -0.054700940 0.120243210 H5 H 0.529390420 0.411932560 0.072372870 H6 H 0.412498820 0.163577590 0.240414730 H7 H 0.398777590 0.298886080 0.046844450 H8 H 0.369028700 0.517149770 0.167022640 H9 H 0.319552750 -0.158972750 0.095986670 H10 H 0.278186360 0.177885280 0.026056180 H11 H 0.220591630 0.600702240 0.258849560 H12 H 0.261997520 0.263845930 0.328771980 H13 H 1.131107790 0.116643090 0.002907240 H14 H 1.089725590 0.453510140 -0.067015960 #END data_TH5_01895 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 12.1573 _cell_length_b 21.4538 _cell_length_c 16.2962 _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 0.770594500 0.857509360 0.810502180 C2 C 0.619003790 0.717608540 0.658572680 C3 C 0.941286050 0.824486110 0.896544280 C4 C 1.048787400 0.800933020 0.896995630 C5 C 0.761511260 0.792167490 0.687734660 C6 C 1.100877700 0.785731800 0.822908120 C7 C 0.566911100 0.732810810 0.732657910 C8 C 1.045520050 0.794065930 0.748292200 C9 C 0.781540520 0.913212210 0.752584600 C10 C 0.612671350 0.778020960 0.784480230 C11 C 0.866997670 0.829375770 0.673386700 C12 C 0.939432380 0.817334870 0.748404870 C13 C 0.762492870 1.019378110 0.707289540 C14 C 0.887248760 0.832564760 0.822626230 C15 C 0.746051460 0.973446660 0.767177930 C16 C 0.709326050 0.807396250 0.761954790 C17 C 0.716912130 0.747600740 0.636227960 C18 C 0.850274100 0.943028180 0.618923160 C19 C 0.833721360 0.897983330 0.678361590 C20 C 0.814575910 1.004176520 0.633199810 C21 C 0.797391450 1.112898410 0.583047830 C22 C 0.740333150 1.129550600 0.664208770 C23 C 0.417565240 0.656677950 0.706056870 C24 C 0.474636860 0.640020070 0.624901810 C25 C 1.269813990 0.752397350 0.896100900 C26 C 1.212747630 0.769045070 0.977261350 N1 N 1.106940250 0.791884170 0.969768020 N2 N 1.207846000 0.762436180 0.826250950 N3 N 0.728325840 1.080786960 0.718882670 N4 N 0.829214830 1.051338480 0.575358380 N5 N 0.469666560 0.701806700 0.752427940 N6 N 0.570571590 0.672361840 0.608911690 O1 O 0.708438820 1.181679870 0.678766260 O2 O 0.813050250 1.151156840 0.529995860 O3 O 0.333144000 0.631886780 0.727414170 O4 O 0.437771150 0.601345430 0.578651530 O5 O 1.362304160 0.731981110 0.893975880 O6 O 1.257689570 0.762492640 1.042754680 H1 H 0.730087840 0.869329060 0.868109580 H2 H 0.901707260 0.836109820 0.954238260 H3 H 1.086586750 0.782151690 0.691283760 H4 H 0.571691390 0.789444090 0.841697250 H5 H 0.907497490 0.817553080 0.615777680 H6 H 0.705645490 0.985703200 0.824323350 H7 H 0.756578530 0.735490780 0.578741100 H8 H 0.890502720 0.931748900 0.561360830 H9 H 0.431103250 0.712293430 0.805732410 H10 H 0.607249690 0.660889310 0.555220050 H11 H 0.866704000 1.041065500 0.521557440 H12 H 0.690580920 1.092467190 0.772083070 H13 H 1.070388570 0.802642890 1.023763070 H14 H 1.246532240 0.751246990 0.773244220 #END data_TH5_01896 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 41.7851 _cell_length_b 8.8609 _cell_length_c 33.6987 _cell_angle_alpha 90.0 _cell_angle_beta 152.4311 _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 0.478142870 1.178800080 0.106416790 C2 C 0.330147050 1.441805820 0.009514470 C3 C 0.430292060 0.972720520 0.006124510 C4 C 0.389299090 0.938412890 -0.072012450 C5 C 0.392125360 1.379760310 0.017940440 C6 C 0.354446160 1.053822620 -0.130556970 C7 C 0.365001070 1.326401110 0.068060720 C8 C 0.360548040 1.203659560 -0.111026950 C9 C 0.526979960 1.298309970 0.143225630 C10 C 0.413713050 1.237294990 0.101639180 C11 C 0.413639650 1.392391790 -0.001932460 C12 C 0.401111480 1.236523420 -0.033765040 C13 C 0.635651000 1.418910030 0.248513840 C14 C 0.436028530 1.120905420 0.024886040 C15 C 0.598283150 1.300385280 0.224698190 C16 C 0.427041260 1.264144490 0.076590930 C17 C 0.343967950 1.468232720 -0.015515810 C18 C 0.528542250 1.531332430 0.107553600 C19 C 0.492064160 1.413931970 0.084576590 C20 C 0.600798450 1.534325340 0.189972130 C21 C 0.711181790 1.664027530 0.295755940 C22 C 0.749361080 1.537597820 0.359886890 C23 C 0.302757200 1.384977440 0.062130120 C24 C 0.264570730 1.511391530 -0.002011970 C25 C 0.304630610 0.871108460 -0.233188890 C26 C 0.342806310 0.744680100 -0.169058400 N1 N 0.381748860 0.790977960 -0.094098270 N2 N 0.314232920 1.014541060 -0.207507880 N3 N 0.707557650 1.426434280 0.329801970 N4 N 0.640042600 1.650014180 0.216398750 N5 N 0.349628130 1.304101340 0.091157940 N6 N 0.282115710 1.527664150 -0.022248000 O1 O 0.811531230 1.536219240 0.431436340 O2 O 0.741545140 1.767963710 0.313872170 O3 O 0.292282360 1.358791640 0.085254800 O4 O 0.222275650 1.590512430 -0.032333890 O5 O 0.268829440 0.846049570 -0.301138450 O6 O 0.338805060 0.614287030 -0.183582210 H1 H 0.505243430 1.089062990 0.151940180 H2 H 0.457058750 0.882541420 0.050999580 H3 H 0.333351890 1.292157080 -0.156793600 H4 H 0.440406560 1.148241640 0.146919260 H5 H 0.386536710 1.482132420 -0.047455720 H6 H 0.625763310 1.211595800 0.270500900 H7 H 0.316703440 1.557860010 -0.060873370 H8 H 0.502062690 1.621232430 0.062721070 H9 H 0.374389500 1.221179100 0.133383210 H10 H 0.256534800 1.611409820 -0.064584530 H11 H 0.615595270 1.734154500 0.174820740 H12 H 0.733445880 1.343893580 0.372777190 H13 H 0.406599230 0.706423850 -0.052469060 H14 H 0.288752680 1.096669570 -0.250428670 #END data_TH5_01897 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 28.4927 _cell_length_b 16.4614 _cell_length_c 17.3371 _cell_angle_alpha 90.0 _cell_angle_beta 128.1456 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.203052940 0.510278670 0.592418920 C2 C 0.020590280 0.583558570 0.441956640 C3 C 0.226723270 0.355643620 0.623114150 C4 C 0.216384190 0.277773040 0.582835360 C5 C 0.099769090 0.527666750 0.445123930 C6 C 0.176480580 0.267041280 0.480896310 C7 C 0.060493520 0.594293230 0.543894200 C8 C 0.146873030 0.334168350 0.419129840 C9 C 0.221291360 0.557189870 0.538583840 C10 C 0.120409290 0.571486590 0.596562410 C11 C 0.129202050 0.490417910 0.403758410 C12 C 0.157336030 0.410810520 0.459497310 C13 C 0.281340930 0.645117410 0.520439670 C14 C 0.197312710 0.421561850 0.561620550 C15 C 0.271016240 0.606145810 0.580564280 C16 C 0.139744250 0.538418880 0.547246070 C17 C 0.040559420 0.550007300 0.392575670 C18 C 0.191165360 0.584679370 0.376581130 C19 C 0.181314560 0.546441410 0.436459940 C20 C 0.241435580 0.634390690 0.418500490 C21 C 0.301468460 0.724513380 0.395028180 C22 C 0.345181910 0.736266370 0.506697930 C23 C -0.019252350 0.652424910 0.545397500 C24 C -0.062966670 0.640658450 0.433728490 C25 C 0.194257960 0.118321390 0.497994920 C26 C 0.237967220 0.130076950 0.609665700 N1 N 0.244845770 0.209291070 0.641494770 N2 N 0.167546410 0.188501530 0.444025360 N3 N 0.330759190 0.695102630 0.558976420 N4 N 0.253455140 0.674325710 0.361504430 N5 N 0.038690240 0.627893580 0.589992190 N6 N -0.038606460 0.607105870 0.392524650 O1 O 0.388964850 0.778590080 0.545530540 O2 O 0.308839010 0.757033850 0.340829660 O3 O -0.034755410 0.681127470 0.590524730 O4 O -0.114890760 0.659548600 0.385822830 O5 O 0.184164130 0.052224490 0.460546970 O6 O 0.264284600 0.073772990 0.665255380 H1 H 0.234080010 0.518625190 0.671683590 H2 H 0.257702260 0.363289680 0.702123630 H3 H 0.116070550 0.325198110 0.340316560 H4 H 0.150933470 0.580051280 0.675459040 H5 H 0.098171550 0.482074470 0.324493480 H6 H 0.302184000 0.614854340 0.659393370 H7 H 0.009305270 0.541958430 0.313648810 H8 H 0.160550230 0.576781410 0.297585710 H9 H 0.066982300 0.636018650 0.663582860 H10 H -0.067946150 0.599721020 0.318890690 H11 H 0.225038030 0.667159400 0.287771370 H12 H 0.359971970 0.703436460 0.632469890 H13 H 0.273781150 0.216086180 0.715250050 H14 H 0.138855960 0.179797310 0.370553600 #END data_TH5_01898 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 34.0124 _cell_length_b 7.4935 _cell_length_c 22.4027 _cell_angle_alpha 90.0 _cell_angle_beta 102.4136 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.392781110 0.505044950 0.967876770 C2 C 0.270524680 0.618639240 0.876721720 C3 C 0.449872110 0.667377900 0.928340020 C4 C 0.467498700 0.829660650 0.917281920 C5 C 0.332525090 0.692470470 0.946633730 C6 C 0.450700750 0.991301720 0.931082500 C7 C 0.287321620 0.456996480 0.862922530 C8 C 0.416258040 0.990829150 0.955953770 C9 C 0.391719810 0.522299560 1.035501190 C10 C 0.326999970 0.413243850 0.891259760 C11 C 0.361692320 0.804196140 0.993417390 C12 C 0.399052770 0.830060060 0.966720030 C13 C 0.402063910 0.434694860 1.141030140 C14 C 0.415881570 0.668126730 0.952895650 C15 C 0.405248720 0.398040590 1.080917240 C16 C 0.349352820 0.530537590 0.932808590 C17 C 0.293387350 0.736704040 0.918874160 C18 C 0.371631710 0.721478320 1.108532260 C19 C 0.374890120 0.684230010 1.049326710 C20 C 0.385263520 0.596329340 1.154830380 C21 C 0.395143850 0.513603510 1.264252730 C22 C 0.413546630 0.336537090 1.249134710 C23 C 0.224195610 0.373308940 0.790222560 C24 C 0.205796150 0.550392170 0.805334990 C25 C 0.503113380 1.165373470 0.895001280 C26 C 0.521512970 0.988301930 0.879878740 N1 N 0.501764920 0.836433430 0.892594670 N2 N 0.469224820 1.149554470 0.919327090 N3 N 0.415232530 0.314093500 1.188510390 N4 N 0.382686170 0.627201240 1.215243020 N5 N 0.263485260 0.343583730 0.820718610 N6 N 0.230946130 0.656699700 0.847453460 O1 O 0.425621650 0.225431580 1.287747860 O2 O 0.391893950 0.550026680 1.315462430 O3 O 0.205461930 0.268162750 0.754186270 O4 O 0.171735200 0.592789030 0.781883780 O5 O 0.517414940 1.307828220 0.886114270 O6 O 0.551141510 0.983232160 0.858386740 H1 H 0.405841700 0.379355320 0.957145580 H2 H 0.463113890 0.542993360 0.917494780 H3 H 0.403492110 1.116700120 0.966471540 H4 H 0.339717440 0.287777380 0.880253980 H5 H 0.348628850 0.929881840 1.004145820 H6 H 0.418301760 0.272513610 1.070720070 H7 H 0.280098160 0.861490630 0.929236200 H8 H 0.358673440 0.846196260 1.119700620 H9 H 0.275204010 0.226364350 0.810293300 H10 H 0.218406890 0.772943280 0.856954800 H11 H 0.370624520 0.743345000 1.225908740 H12 H 0.427430530 0.196784490 1.179243230 H13 H 0.514233880 0.720777920 0.882384010 H14 H 0.457436300 1.267351580 0.929054460 #END data_TH5_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,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 11.9772 _cell_length_b 18.763 _cell_length_c 12.5567 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.243002170 0.492300280 0.467286870 C2 C 0.274331150 0.331148260 0.709517490 C3 C 0.138256860 0.609062600 0.517702350 C4 C 0.132542500 0.669134350 0.583777050 C5 C 0.327066420 0.442248100 0.628232800 C6 C 0.213108860 0.679628550 0.663223770 C7 C 0.193768010 0.320652310 0.630069860 C8 C 0.299471570 0.630060980 0.676680930 C9 C 0.361471830 0.498125150 0.422849230 C10 C 0.179994510 0.371415070 0.549281840 C11 C 0.392107680 0.511721120 0.614320750 C12 C 0.304482340 0.570918320 0.611123040 C13 C 0.505514160 0.500459860 0.289399060 C14 C 0.223771610 0.560405920 0.531531300 C15 C 0.392593970 0.494036440 0.316962040 C16 C 0.246355880 0.431734170 0.548642910 C17 C 0.341210380 0.392417540 0.708262630 C18 C 0.553811670 0.515027660 0.475936280 C19 C 0.442185000 0.508635710 0.502439610 C20 C 0.586081710 0.510949020 0.368845400 C21 C 0.738324190 0.513854790 0.235007240 C22 C 0.650066290 0.502361800 0.147977550 C23 C 0.135655670 0.205633190 0.710125190 C24 C 0.223903590 0.217134380 0.797163780 C25 C 0.122822930 0.792183510 0.720816670 C26 C 0.034560480 0.780684450 0.633791290 N1 N 0.048105070 0.719797330 0.573233340 N2 N 0.204171440 0.740125730 0.727133690 N3 N 0.541368560 0.496733830 0.183907680 N4 N 0.697440450 0.517050170 0.337807840 N5 N 0.129093500 0.258937010 0.634439320 N6 N 0.285161550 0.279265880 0.788334520 O1 O 0.674579520 0.498564410 0.054894990 O2 O 0.836362850 0.519644950 0.214428250 O3 O 0.076496890 0.153552000 0.708482280 O4 O 0.238257260 0.174639700 0.868042330 O5 O 0.120704120 0.843231850 0.779303720 O6 O -0.041099650 0.822148720 0.619781350 H1 H 0.180356460 0.484138340 0.405511570 H2 H 0.075471840 0.601440560 0.456440110 H3 H 0.361416400 0.638684800 0.738422910 H4 H 0.117384250 0.362779380 0.488157320 H5 H 0.454751630 0.519877820 0.676099210 H6 H 0.330888550 0.485927340 0.254847090 H7 H 0.403336140 0.400029010 0.770136370 H8 H 0.616842640 0.523157020 0.536822180 H9 H 0.070570970 0.250620870 0.577602860 H10 H 0.342988540 0.286112080 0.846246300 H11 H 0.756574900 0.524643660 0.394293090 H12 H 0.484143100 0.489169280 0.125652650 H13 H -0.010689300 0.712934160 0.516218910 H14 H 0.261742720 0.748424040 0.784853320 #END data_TH5_01900 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 12.3109 _cell_length_b 14.7319 _cell_length_c 12.3939 _cell_angle_alpha 90.0 _cell_angle_beta 127.5977 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.332879030 0.733610740 0.542866200 C2 C 0.096199190 0.498262800 0.311627540 C3 C 0.462532210 0.818208540 0.467890510 C4 C 0.454695390 0.865360340 0.365147380 C5 C 0.130713630 0.659668110 0.343603310 C6 C 0.327151770 0.879754140 0.238615430 C7 C 0.223739170 0.483868270 0.438160230 C8 C 0.207312450 0.847008830 0.214693000 C9 C 0.233991260 0.787796110 0.553695510 C10 C 0.305041880 0.558042540 0.517674680 C11 C 0.096831270 0.760248380 0.308691220 C12 C 0.215975700 0.800537960 0.316657630 C13 C 0.157415920 0.869921710 0.663836660 C14 C 0.343749620 0.786119760 0.443419230 C15 C 0.259808530 0.821314550 0.671571860 C16 C 0.258485680 0.645247790 0.470363280 C17 C 0.049821240 0.586847120 0.264472410 C18 C 0.004585210 0.850108950 0.418381610 C19 C 0.106214770 0.802213340 0.426935520 C20 C 0.029869230 0.884310360 0.537306930 C21 C -0.055025530 0.969644840 0.644912610 C22 C 0.084694720 0.953879860 0.783521040 C23 C 0.194117810 0.316820430 0.411135750 C24 C 0.054406380 0.332589110 0.272516520 C25 C 0.435547550 0.962083390 0.151998970 C26 C 0.575267780 0.946309120 0.290606360 N1 N 0.571241450 0.899113500 0.384471840 N2 N 0.324173050 0.926995070 0.139361420 N3 N 0.178089860 0.905160850 0.779494780 N4 N -0.068989150 0.933030750 0.534387900 N5 N 0.265795110 0.394607950 0.481041730 N6 N 0.018728050 0.422491960 0.235936720 O1 O 0.110352000 0.982262540 0.888185790 O2 O -0.145761240 1.011175060 0.634099030 O3 O 0.237564140 0.241559510 0.455234440 O4 O -0.018537050 0.270465820 0.201120300 O5 O 0.424620020 1.002343200 0.060974890 O6 O 0.680747830 0.973418680 0.315056610 H1 H 0.432052000 0.722416430 0.641254300 H2 H 0.561775140 0.807433430 0.565481310 H3 H 0.109092290 0.858514590 0.116382860 H4 H 0.403614800 0.546155900 0.615475320 H5 H -0.002343720 0.771435480 0.210302170 H6 H 0.358191750 0.810554120 0.770027440 H7 H -0.049071570 0.597246270 0.166376580 H8 H -0.094502650 0.861624060 0.320941250 H9 H 0.357664460 0.383145300 0.572206050 H10 H -0.073600190 0.431819800 0.144348760 H11 H -0.161599570 0.943969490 0.443746670 H12 H 0.269685290 0.895308610 0.871597960 H13 H 0.664082840 0.889232390 0.475319310 H14 H 0.232807370 0.937912200 0.047468510 #END data_TH5_01901 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.6373 _cell_length_b 24.976 _cell_length_c 12.2633 _cell_angle_alpha 90.0 _cell_angle_beta 75.5934 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.228203270 0.641371120 0.176420440 C2 C 0.450711670 0.612432900 0.061706460 C3 C 0.143990490 0.570912670 0.123981620 C4 C 0.120636540 0.517715850 0.130902400 C5 C 0.337099730 0.596513060 0.186809690 C6 C 0.150351240 0.479750300 0.189520130 C7 C 0.420998380 0.650399560 0.003091090 C8 C 0.203452260 0.494941460 0.241275220 C9 C 0.218690220 0.655658740 0.300514820 C10 C 0.348824690 0.661392440 0.036803970 C11 C 0.283197670 0.571107830 0.284904630 C12 C 0.226192770 0.547528900 0.234026610 C13 C 0.180932370 0.707568680 0.470053150 C14 C 0.196423360 0.585563310 0.175304850 C15 C 0.185111070 0.700377920 0.355253230 C16 C 0.307332240 0.634547380 0.128086880 C17 C 0.408284160 0.585418540 0.154100110 C18 C 0.244577180 0.624411580 0.472547220 C19 C 0.248460830 0.617625660 0.359238270 C20 C 0.210651010 0.669605490 0.528669590 C21 C 0.173115340 0.721332330 0.706169540 C22 C 0.140562060 0.762920370 0.641956750 C23 C 0.536720070 0.668595130 -0.128591470 C24 C 0.569269210 0.626999980 -0.064386210 C25 C 0.073637240 0.408034310 0.146465360 C26 C 0.041089920 0.449623290 0.082244230 N1 N 0.067957690 0.500833470 0.080696920 N2 N 0.125519610 0.427288650 0.194245410 N3 N 0.147688920 0.751914420 0.529238650 N4 N 0.205260880 0.678374890 0.642786370 N5 N 0.465176140 0.676310970 -0.088309350 N6 N 0.522735890 0.602768030 0.025242320 O1 O 0.110919570 0.802352530 0.687346340 O2 O 0.170582350 0.726112300 0.805059260 O3 O 0.571531350 0.692691840 -0.208546430 O4 O 0.631196240 0.616437800 -0.090858280 O5 O 0.054947540 0.361842020 0.154257600 O6 O -0.004711110 0.438079160 0.036521620 H1 H 0.205099650 0.670892820 0.130840330 H2 H 0.120637680 0.599990280 0.078403780 H3 H 0.226106220 0.465239400 0.286444710 H4 H 0.326346380 0.690854780 -0.009149500 H5 H 0.306306470 0.541587130 0.330479700 H6 H 0.161931610 0.730004780 0.310657870 H7 H 0.431809970 0.556103000 0.198901830 H8 H 0.267409770 0.595263340 0.518702430 H9 H 0.444471550 0.703834960 -0.131461870 H10 H 0.544943810 0.575454690 0.066741700 H11 H 0.226468240 0.651303390 0.686240220 H12 H 0.125982320 0.779675230 0.488031030 H13 H 0.046004780 0.527798270 0.038058000 H14 H 0.146476150 0.399422130 0.236276650 #END data_TH5_01902 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.8109 _cell_length_b 15.2272 _cell_length_c 15.7078 _cell_angle_alpha 90.0 _cell_angle_beta 135.4236 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.379139040 0.203401670 0.648519610 C2 C 0.359636640 0.007594160 0.436483620 C3 C 0.194322620 0.238503020 0.591446640 C4 C 0.106982880 0.207548540 0.577336350 C5 C 0.370020730 0.051584960 0.591270640 C6 C 0.104869940 0.119190250 0.600727980 C7 C 0.361753590 0.095951210 0.413094350 C8 C 0.190092320 0.061693650 0.638250580 C9 C 0.484494020 0.176282120 0.778999920 C10 C 0.368046880 0.162399880 0.479422680 C11 C 0.375228920 0.039875050 0.691810000 C12 C 0.275977630 0.092790480 0.651943180 C13 C 0.666019180 0.193938570 0.984957590 C14 C 0.278095620 0.181308900 0.628511650 C15 C 0.575542150 0.229220190 0.869408790 C16 C 0.372138750 0.140101880 0.567837300 C17 C 0.363813170 -0.014410840 0.526228410 C18 C 0.571321650 0.052411120 0.916214140 C19 C 0.482379860 0.087763160 0.802433370 C20 C 0.663910800 0.105579220 1.008347760 C21 C 0.850915130 0.119646110 1.221739590 C22 C 0.853226620 0.216439170 1.196115420 C23 C 0.351174410 0.054740830 0.252465970 C24 C 0.348844770 -0.042052000 0.278080570 C25 C -0.071627190 0.142096410 0.549036880 C26 C -0.069317340 0.238887970 0.523402940 N1 N 0.020482920 0.262404450 0.540187890 N2 N 0.016388140 0.091242360 0.585498280 N3 N 0.759815120 0.244409450 1.079285390 N4 N 0.755732650 0.073243040 1.124594130 N5 N 0.357434610 0.114820090 0.323006730 N6 N 0.353343910 -0.056339380 0.368322040 O1 O 0.931451740 0.264307420 1.273093660 O2 O 0.927204760 0.086879570 1.320070830 O3 O 0.347749110 0.076303100 0.175941850 O4 O 0.343464470 -0.101130010 0.222886750 O5 O -0.145443500 0.112969980 0.537876980 O6 O -0.141215610 0.290400180 0.490874410 H1 H 0.380783500 0.272105930 0.630330130 H2 H 0.195172690 0.307023410 0.573107210 H3 H 0.187666960 -0.006584090 0.656119850 H4 H 0.369633820 0.230595280 0.460600790 H5 H 0.373584880 -0.028831210 0.709993230 H6 H 0.578009980 0.297701740 0.852250270 H7 H 0.362131740 -0.083012510 0.543624810 H8 H 0.570525760 -0.015907530 0.935267950 H9 H 0.358899840 0.178334210 0.305096260 H10 H 0.351742880 -0.120436490 0.384186480 H11 H 0.755411020 0.009554420 1.142851890 H12 H 0.762544640 0.308332520 1.063756850 H13 H 0.020865030 0.326382060 0.522938860 H14 H 0.013724600 0.027610070 0.602046160 #END data_TH5_01903 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 53.4499 _cell_length_b 10.2946 _cell_length_c 27.1974 _cell_angle_alpha 90.0 _cell_angle_beta 155.5367 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.440259850 0.591358870 0.963639410 C2 C 0.358961920 0.517569050 0.959277230 C3 C 0.386701750 0.495843940 0.790689260 C4 C 0.334471420 0.490668540 0.668211000 C5 C 0.364450970 0.630290360 0.891754150 C6 C 0.283595860 0.564214450 0.590138800 C7 C 0.409838230 0.444026490 1.037352080 C8 C 0.284896810 0.643009280 0.634462840 C9 C 0.452979900 0.737253720 0.987853350 C10 C 0.438094020 0.464016830 1.042417760 C11 C 0.346103620 0.727471070 0.819150630 C12 C 0.336630530 0.647541300 0.755468700 C13 C 0.511558990 0.933227270 1.085778090 C14 C 0.387598460 0.573864460 0.833682180 C15 C 0.507461360 0.797632320 1.075439360 C16 C 0.415418390 0.556612830 0.969967950 C17 C 0.336286610 0.611184150 0.886184790 C18 C 0.405660610 0.944799980 0.919224650 C19 C 0.402013050 0.810933080 0.909643040 C20 C 0.460685060 1.006773110 1.007712070 C21 C 0.518683320 1.212218240 1.104986610 C22 C 0.574414100 1.131651550 1.190507320 C23 C 0.406569430 0.324413130 1.110627130 C24 C 0.350832280 0.404968840 1.025090130 C25 C 0.226446430 0.481869450 0.415917910 C26 C 0.282177100 0.401294740 0.501442450 N1 N 0.331169250 0.413627020 0.620228330 N2 N 0.232615930 0.556093170 0.468991280 N3 N 0.565370020 0.998925680 1.172459070 N4 N 0.466819990 1.141394520 1.021236100 N5 N 0.430846910 0.351968980 1.108421260 N6 N 0.332296040 0.494438470 0.957187700 O1 O 0.622580960 1.181474580 1.267839830 O2 O 0.520417710 1.329162940 1.111057720 O3 O 0.427439530 0.242927530 1.174986680 O4 O 0.325261780 0.390585490 1.018175760 O5 O 0.180629740 0.479955100 0.309888720 O6 O 0.282789590 0.332240290 0.466665980 H1 H 0.479819690 0.534171500 1.024348230 H2 H 0.425841140 0.438531660 0.850364380 H3 H 0.245268740 0.699555830 0.573264390 H4 H 0.477451290 0.406564390 1.103164340 H5 H 0.306543820 0.784654120 0.758445490 H6 H 0.547113310 0.741601600 1.136322240 H7 H 0.296878700 0.667599320 0.826060740 H8 H 0.366548610 1.002634060 0.859245080 H9 H 0.467551590 0.298119950 1.165252160 H10 H 0.295518640 0.546798590 0.901250190 H11 H 0.430470090 1.195803750 0.965507940 H12 H 0.602497490 0.947113390 1.229488310 H13 H 0.367553020 0.359950090 0.675508770 H14 H 0.195524130 0.608646810 0.411515010 #END data_TH5_01904 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 18.7263 _cell_length_b 14.4443 _cell_length_c 9.8686 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.766611260 0.440137140 0.108710490 C2 C 0.568869740 0.295243800 0.176138000 C3 C 0.883255610 0.362648840 0.196483780 C4 C 0.929281350 0.286221180 0.192056610 C5 C 0.679538890 0.318943510 0.057360340 C6 C 0.913652220 0.211010730 0.107322490 C7 C 0.584496910 0.370455440 0.260868820 C8 C 0.851980050 0.212148040 0.026930360 C9 C 0.762236600 0.467150570 -0.040824820 C10 C 0.648130170 0.420085050 0.243429890 C11 C 0.737685160 0.300943800 -0.048107890 C12 C 0.806843490 0.287854340 0.031923580 C13 C 0.766066240 0.567772120 -0.234913770 C14 C 0.822501650 0.363201570 0.116808820 C15 C 0.771952170 0.554643750 -0.094674470 C16 C 0.695195290 0.394289740 0.142246280 C17 C 0.616857890 0.269580860 0.073873940 C18 C 0.740670160 0.404148980 -0.264229470 C19 C 0.746576560 0.391805000 -0.125712480 C20 C 0.750432250 0.492563730 -0.319647450 C21 C 0.753656270 0.592758620 -0.523674140 C22 C 0.770780090 0.675146810 -0.430851490 C23 C 0.471144640 0.349559070 0.387249330 C24 C 0.454028460 0.267161160 0.294436850 C25 C 1.022975830 0.128129000 0.180951560 C26 C 1.040093890 0.210516100 0.273782650 N1 N 0.991200610 0.282135240 0.270282290 N2 N 0.960924590 0.136441500 0.106143060 N3 N 0.775357230 0.654491640 -0.294401160 N4 N 0.745069090 0.508802110 -0.458542370 N5 N 0.535230110 0.393544760 0.361260000 N6 N 0.504955170 0.247855050 0.197117680 O1 O 0.779549350 0.752321500 -0.474762900 O2 O 0.748172130 0.601291970 -0.644918520 O3 O 0.431157910 0.373779450 0.476414750 O4 O 0.399786220 0.222726550 0.306288190 O5 O 1.061283640 0.061056890 0.174382210 O6 O 1.092659580 0.212079640 0.344564800 H1 H 0.778762100 0.498619170 0.174597630 H2 H 0.895846950 0.420516970 0.262420330 H3 H 0.840372770 0.153571990 -0.038313620 H4 H 0.659718570 0.478195860 0.309571050 H5 H 0.725529110 0.242461160 -0.113990410 H6 H 0.784072270 0.613326920 -0.029974400 H7 H 0.604249020 0.211251560 0.008825800 H8 H 0.728584310 0.346393030 -0.330715360 H9 H 0.545781180 0.447703200 0.423228630 H10 H 0.492939580 0.193383020 0.136717980 H11 H 0.733808180 0.455158240 -0.521018370 H12 H 0.786667190 0.709470750 -0.234496860 H13 H 1.003189100 0.335931040 0.331986180 H14 H 0.950345670 0.081617890 0.045457430 #END data_TH5_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 28.0808 _cell_length_b 14.6062 _cell_length_c 22.1916 _cell_angle_alpha 90.0 _cell_angle_beta 49.2683 _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 0.288273860 1.041768760 0.546407970 C2 C 0.429905850 1.174166690 0.537165610 C3 C 0.277667590 1.092925740 0.443278620 C4 C 0.306222450 1.102106010 0.363125890 C5 C 0.396859310 1.065971890 0.489126360 C6 C 0.368769190 1.074671160 0.303277030 C7 C 0.367359670 1.201599570 0.597015900 C8 C 0.402826930 1.038030090 0.323518250 C9 C 0.298642920 0.940216620 0.551200030 C10 C 0.319361030 1.160789900 0.602776520 C11 C 0.404030460 0.990995180 0.435645150 C12 C 0.374283150 1.029213670 0.402773370 C13 C 0.271061850 0.786603600 0.602741370 C14 C 0.311622950 1.056696390 0.462730420 C15 C 0.253692140 0.877780200 0.606678930 C16 C 0.334200190 1.093455760 0.549083580 C17 C 0.444521580 1.105892890 0.483011720 C18 C 0.378850520 0.822883290 0.486925970 C19 C 0.361303220 0.912732320 0.491244830 C20 C 0.333609010 0.759169560 0.542896420 C21 C 0.308105350 0.599544870 0.593216770 C22 C 0.239588070 0.629598460 0.658776070 C23 C 0.398494670 1.314394800 0.649346170 C24 C 0.467013200 1.284348760 0.583777100 C25 C 0.366135530 1.120220190 0.197805570 C26 C 0.297619520 1.150280780 0.263367770 N1 N 0.274127240 1.138199540 0.340272280 N2 N 0.395288960 1.085056250 0.224336650 N3 N 0.227623760 0.720934460 0.657161910 N4 N 0.348787630 0.667791530 0.541234930 N5 N 0.354977510 1.269758540 0.649592790 N6 N 0.476137040 1.216611850 0.533659350 O1 O 0.199283900 0.576746120 0.708044860 O2 O 0.324881130 0.521651570 0.587859120 O3 O 0.384040220 1.372936670 0.697094140 O4 O 0.509644210 1.317866150 0.576891510 O5 O 0.392362620 1.127070510 0.128122980 O6 O 0.266765350 1.182184440 0.248307390 H1 H 0.239639640 1.063101810 0.592946050 H2 H 0.229224080 1.114369570 0.489149770 H3 H 0.451219940 1.017003730 0.276730180 H4 H 0.271095980 1.182526660 0.649326790 H5 H 0.452666100 0.969666450 0.389109570 H6 H 0.205146490 0.898310120 0.653243080 H7 H 0.493091680 1.085152370 0.436904190 H8 H 0.427141950 0.800939790 0.440837560 H9 H 0.310029340 1.290281590 0.693132600 H10 H 0.521522980 1.197518730 0.490754940 H11 H 0.393771230 0.646961230 0.498358560 H12 H 0.182274140 0.739729160 0.700723510 H13 H 0.228927180 1.158325220 0.382830910 H14 H 0.440420370 1.065549250 0.180457290 #END data_TH5_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,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 19.5526 _cell_length_b 12.3076 _cell_length_c 12.5956 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.231713530 0.841236570 0.564428650 C2 C 0.145920670 0.997485420 0.839715010 C3 C 0.310790900 0.674211970 0.595965250 C4 C 0.317909500 0.569160920 0.637401970 C5 C 0.150023960 0.853283050 0.710967530 C6 C 0.262331380 0.518451690 0.687278350 C7 C 0.201496630 1.048196950 0.789837580 C8 C 0.199577380 0.572741650 0.695773040 C9 C 0.169992340 0.827841870 0.491098940 C10 C 0.231410530 1.000890180 0.699932010 C11 C 0.128853910 0.747389410 0.656736540 C12 C 0.192996510 0.676409920 0.654662180 C13 C 0.104796620 0.841705950 0.329711460 C14 C 0.248674710 0.727209910 0.604693720 C15 C 0.165463760 0.860070520 0.386147960 C16 C 0.205701470 0.904084660 0.661001290 C17 C 0.120196910 0.899413180 0.799740090 C18 C 0.054247570 0.758611350 0.485953530 C19 C 0.114312520 0.777044570 0.541066170 C20 C 0.049216790 0.791003930 0.379588990 C21 C -0.020582870 0.802910070 0.215567720 C22 C 0.040301620 0.858455510 0.160930170 C23 C 0.199858390 1.199224620 0.920200240 C24 C 0.138980250 1.143666290 0.974845660 C25 C 0.331102140 0.353177760 0.723355930 C26 C 0.391987390 0.408731360 0.668725710 N1 N 0.379376870 0.512144660 0.630741450 N2 N 0.271715220 0.413914320 0.727360500 N3 N 0.097533450 0.872575070 0.223805560 N4 N -0.010133960 0.774361290 0.320427330 N5 N 0.225414320 1.145661530 0.832315400 N6 N 0.117752500 1.047431760 0.928929040 O1 O 0.037935560 0.887512880 0.069460970 O2 O -0.073667670 0.785674800 0.169612260 O3 O 0.223440740 1.283736800 0.952240490 O4 O 0.111848760 1.181884030 1.052419950 O5 O 0.335236570 0.262803390 0.760053910 O6 O 0.446849650 0.364645130 0.659918850 H1 H 0.274928820 0.880669320 0.525646980 H2 H 0.354132470 0.712737640 0.557502970 H3 H 0.156873730 0.532760180 0.734535070 H4 H 0.274415000 1.040808890 0.661916820 H5 H 0.085638110 0.707963540 0.695523480 H6 H 0.208188790 0.899383560 0.346794070 H7 H 0.077153650 0.860823650 0.838941650 H8 H 0.010922450 0.719427920 0.523821800 H9 H 0.265518280 1.183238560 0.797146390 H10 H 0.077593000 1.011762350 0.965800790 H11 H -0.050700780 0.737835060 0.355373840 H12 H 0.137235960 0.909288300 0.186719810 H13 H 0.419973800 0.547722470 0.594955070 H14 H 0.232041040 0.376248630 0.763597900 #END data_TH5_01907 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 23.9064 _cell_length_b 25.7346 _cell_length_c 12.4515 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.812307950 0.597352740 0.904760780 C2 C 0.824368050 0.439119580 0.794938250 C3 C 0.862971920 0.621023960 1.083192110 C4 C 0.913429750 0.623769910 1.140172480 C5 C 0.861848050 0.525003200 0.820122430 C6 C 0.963525070 0.608298540 1.091168120 C7 C 0.774272290 0.454590810 0.843938520 C8 C 0.963214670 0.590063610 0.985133640 C9 C 0.826009170 0.628878720 0.804094570 C10 C 0.768073540 0.505646900 0.881189190 C11 C 0.905019890 0.568719000 0.814066980 C12 C 0.913228300 0.587477880 0.929480200 C13 C 0.813128970 0.693933070 0.667597980 C14 C 0.863042600 0.602978210 0.978572430 C15 C 0.794573780 0.668867300 0.760931510 C16 C 0.811662300 0.540502190 0.869213670 C17 C 0.868319280 0.474687730 0.783132970 C18 C 0.894812230 0.637905580 0.662864760 C19 C 0.876194040 0.613378310 0.754998770 C20 C 0.863221990 0.678459670 0.618588930 C21 C 0.852293360 0.744795070 0.475606930 C22 C 0.797417590 0.761744240 0.529292070 C23 C 0.733289230 0.366790460 0.820250800 C24 C 0.788169830 0.349840710 0.766581070 C25 C 1.017805090 0.628991340 1.255459600 C26 C 0.962926840 0.645935690 1.309144750 N1 N 0.915693910 0.641651100 1.245781560 N2 N 1.012735270 0.611680200 1.150854790 N3 N 0.783048430 0.734450610 0.620799410 N4 N 0.880085110 0.704474870 0.525859310 N5 N 0.731659960 0.417922840 0.854000390 N6 N 0.828700160 0.387954220 0.759071850 O1 O 0.769057840 0.796499310 0.493577320 O2 O 0.869655990 0.765435660 0.395177990 O3 O 0.694490390 0.337294140 0.831848870 O4 O 0.795096120 0.306221540 0.733477480 O5 O 1.062089060 0.630768170 1.301910240 O6 O 0.961488880 0.661824490 1.400326220 H1 H 0.773354460 0.609381910 0.942863450 H2 H 0.824424830 0.633097770 1.121869470 H3 H 1.002225530 0.578182010 0.947944670 H4 H 0.729122000 0.517227120 0.919008060 H5 H 0.943971530 0.556686110 0.775962420 H6 H 0.755736740 0.681144950 0.798241740 H7 H 0.906925620 0.462315970 0.745080520 H8 H 0.933529830 0.626226380 0.624297440 H9 H 0.695235350 0.428527490 0.889213920 H10 H 0.864629320 0.376213560 0.723523280 H11 H 0.916174690 0.693734080 0.489566540 H12 H 0.746786770 0.746053070 0.655281580 H13 H 0.879851020 0.652953880 1.282246070 H14 H 1.049244420 0.600644170 1.116541200 #END data_TH5_01908 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.5527 _cell_length_b 12.052 _cell_length_c 33.5001 _cell_angle_alpha 90.0 _cell_angle_beta 71.2002 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.173441890 0.770598410 0.615558800 C2 C 0.409527240 0.924045420 0.702949950 C3 C 0.351985470 0.795304070 0.535465360 C4 C 0.517384800 0.778811410 0.501809620 C5 C 0.398614940 0.780158580 0.654035900 C6 C 0.670709560 0.726471260 0.508714810 C7 C 0.256199860 0.976383740 0.696046240 C8 C 0.658797290 0.690572250 0.549283090 C9 C 0.129123930 0.652933080 0.632946140 C10 C 0.173883790 0.930054440 0.667922450 C11 C 0.457202440 0.673732420 0.628338870 C12 C 0.495028970 0.707184940 0.582321770 C13 C -0.057640220 0.489834660 0.657657830 C14 C 0.341425770 0.759617700 0.575403910 C15 C -0.040136050 0.598247840 0.641743310 C16 C 0.245013240 0.832592740 0.647118850 C17 C 0.480703420 0.825319500 0.681738180 C18 C 0.266662150 0.493517050 0.655565410 C19 C 0.282723520 0.600499110 0.639865400 C20 C 0.095679110 0.437496790 0.664565900 C21 C -0.089648300 0.266927010 0.690356400 C22 C -0.257604960 0.324262400 0.682790340 C23 C 0.260245730 1.127136680 0.746150180 C24 C 0.428223120 1.069806830 0.753710120 C25 C 0.859279240 0.743836380 0.433180900 C26 C 0.691322650 0.801181010 0.425617220 N1 N 0.535439820 0.813184600 0.460945500 N2 N 0.832452180 0.711796590 0.474321670 N3 N -0.225038090 0.430996720 0.667051800 N4 N 0.071962940 0.329612100 0.680435280 N5 N 0.190006920 1.074449350 0.717822810 N6 N 0.487011720 0.973058060 0.731199080 O1 O -0.407117520 0.278746540 0.690153760 O2 O -0.099225280 0.173638050 0.704016020 O3 O 0.194950430 1.212226970 0.763829550 O4 O 0.502888850 1.107141000 0.777683810 O5 O 1.004104220 0.728178510 0.405008870 O6 O 0.696223260 0.833309330 0.391144410 H1 H 0.054219360 0.811297650 0.610190620 H2 H 0.234103140 0.835906220 0.529780990 H3 H 0.778298280 0.650146160 0.554289460 H4 H 0.055246060 0.971235000 0.662802480 H5 H 0.576424540 0.633039120 0.633709490 H6 H -0.159682630 0.638012520 0.636509450 H7 H 0.599441860 0.785463990 0.687309380 H8 H 0.384487280 0.452251990 0.661027340 H9 H 0.079351370 1.113193790 0.713162540 H10 H 0.597811810 0.936215440 0.736506900 H11 H 0.181443590 0.290734190 0.685585680 H12 H -0.336997830 0.467714100 0.662229980 H13 H 0.425894550 0.851123780 0.455472370 H14 H 0.944341740 0.674131400 0.478819990 #END data_TH5_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 12.4601 _cell_length_b 14.217 _cell_length_c 22.2483 _cell_angle_alpha 90.0 _cell_angle_beta 54.9061 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.350868100 0.291832190 0.132698540 C2 C 0.375192020 0.249967910 -0.066458610 C3 C 0.161631400 0.207434330 0.250705190 C4 C 0.101238580 0.122331660 0.285753140 C5 C 0.406680180 0.199507160 0.025586240 C6 C 0.153293560 0.036926330 0.248436580 C7 C 0.323141740 0.335374040 -0.029144350 C8 C 0.265793020 0.036534580 0.176032550 C9 C 0.491729540 0.275268780 0.108372620 C10 C 0.312938380 0.352717460 0.035963350 C11 C 0.447207370 0.133771530 0.063635290 C12 C 0.324776950 0.120848600 0.141852640 C13 C 0.694680880 0.308835150 0.093826490 C14 C 0.272629410 0.206408190 0.179237170 C15 C 0.566312960 0.334616240 0.119823060 C16 C 0.354532910 0.285066660 0.062969050 C17 C 0.417098440 0.181812850 -0.038706910 C18 C 0.670482980 0.163723620 0.045144610 C19 C 0.543881130 0.189710640 0.070986080 C20 C 0.746739780 0.223433480 0.056505540 C21 C 0.958365300 0.254030350 0.039772800 C22 C 0.901338610 0.347585810 0.080653990 C23 C 0.288275180 0.391394030 -0.122285270 C24 C 0.345283800 0.297830150 -0.163158590 C25 C -0.020959380 -0.053733200 0.356477040 C26 C -0.077989550 0.039825660 0.397353780 N1 N -0.010811440 0.119404450 0.357710920 N2 N 0.090024020 -0.046037280 0.285423700 N3 N 0.774024840 0.366052810 0.103894570 N4 N 0.874872310 0.200618420 0.031595760 N5 N 0.282676940 0.401151830 -0.058737230 N6 N 0.383515880 0.235712410 -0.131023390 O1 O 0.963945160 0.400875630 0.091506500 O2 O 1.068472410 0.229370830 0.016578490 O3 O 0.251171660 0.451822100 -0.144458290 O4 O 0.355660770 0.280302770 -0.219379180 O5 O -0.070201270 -0.128456750 0.384788680 O6 O -0.174753230 0.043050090 0.459718830 H1 H 0.310392970 0.358242130 0.161713060 H2 H 0.120548740 0.273160250 0.280083360 H3 H 0.305297530 -0.029965090 0.147636040 H4 H 0.272496510 0.419062270 0.064425910 H5 H 0.487682050 0.067364120 0.034616340 H6 H 0.526947740 0.400881470 0.148646780 H7 H 0.457251860 0.115932750 -0.068018570 H8 H 0.711716830 0.097768790 0.016186280 H9 H 0.244887040 0.463161810 -0.032402300 H10 H 0.420891540 0.174369400 -0.158576850 H11 H 0.913808790 0.139167870 0.004551960 H12 H 0.737779530 0.427950490 0.130744240 H13 H -0.049549900 0.180522300 0.385360760 H14 H 0.126474130 -0.108268310 0.259182440 #END data_TH5_01910 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.2549 _cell_length_b 13.8442 _cell_length_c 13.2294 _cell_angle_alpha 90.0 _cell_angle_beta 92.6185 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.177073330 0.835815490 0.185659190 C2 C 0.059897630 0.942811050 0.320747830 C3 C 0.238912300 0.763236770 0.306047120 C4 C 0.251076860 0.693017660 0.378358460 C5 C 0.105791580 0.814189800 0.262689240 C6 C 0.219942120 0.625092700 0.408513840 C7 C 0.091031050 1.010736220 0.290589760 C8 C 0.176610040 0.627317730 0.366391840 C9 C 0.158518160 0.773797390 0.098034350 C10 C 0.129770790 0.979911500 0.246208160 C11 C 0.119451280 0.710106560 0.241468400 C12 C 0.164883140 0.696869390 0.295072390 C13 C 0.149360610 0.717056350 -0.073502830 C14 C 0.196074410 0.764915880 0.264861010 C15 C 0.169548100 0.779632510 -0.002085730 C16 C 0.136981860 0.882237450 0.232478830 C17 C 0.067469410 0.843987260 0.306555240 C18 C 0.107243130 0.643719980 0.058252150 C19 C 0.127325830 0.705751740 0.128243010 C20 C 0.118223680 0.649136030 -0.043349710 C21 C 0.107331010 0.587463150 -0.218750280 C22 C 0.141438990 0.661869320 -0.251782360 C23 C 0.045176690 1.146497380 0.349003650 C24 C 0.011072640 1.072086580 0.382049660 C25 C 0.275176810 0.547820860 0.526938380 C26 C 0.309282730 0.622234990 0.493910130 N1 N 0.293799540 0.688124010 0.422250290 N2 N 0.233487370 0.556545130 0.480667040 N3 N 0.159283100 0.719903730 -0.175346350 N4 N 0.098964880 0.588334320 -0.116935640 N5 N 0.082140500 1.108292720 0.306157160 N6 N 0.021829090 0.976713330 0.364569140 O1 O 0.151761100 0.668738570 -0.338563950 O2 O 0.089243420 0.532332850 -0.278009000 O3 O 0.039833150 1.232213460 0.359940580 O4 O -0.022681200 1.095808080 0.420529390 O5 O 0.284386700 0.486271420 0.589022890 O6 O 0.346906340 0.622688930 0.528485200 H1 H 0.201281910 0.888633750 0.162210650 H2 H 0.263267540 0.815485260 0.283223550 H3 H 0.152761800 0.574406880 0.390259670 H4 H 0.153660720 1.033085420 0.223133240 H5 H 0.095240480 0.657294090 0.264918790 H6 H 0.193609470 0.831949460 -0.026217410 H7 H 0.043155990 0.791998220 0.330164540 H8 H 0.083097180 0.590882300 0.080804150 H9 H 0.104318270 1.158194820 0.284759030 H10 H -0.000956420 0.928511830 0.386734320 H11 H 0.076420920 0.538907770 -0.096297570 H12 H 0.181705130 0.768580560 -0.198259320 H13 H 0.316645840 0.736707700 0.401237680 H14 H 0.211368770 0.507019870 0.503198830 #END data_TH5_01911 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 16.85 _cell_length_b 15.311 _cell_length_c 21.2761 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.658642910 0.113729280 0.171337550 C2 C 0.690686660 0.113824090 0.372089120 C3 C 0.667417550 -0.035834040 0.113609360 C4 C 0.637376960 -0.120618570 0.106621830 C5 C 0.613106720 0.088506730 0.278948920 C6 C 0.573628930 -0.148670590 0.143833140 C7 C 0.754433500 0.141878950 0.334878790 C8 C 0.539856580 -0.091968500 0.188072080 C9 C 0.584047440 0.169153730 0.162338550 C10 C 0.747253110 0.143166190 0.269271930 C11 C 0.540663780 0.061813370 0.240205910 C12 C 0.569873170 -0.008399320 0.194664680 C13 C 0.502785550 0.284166190 0.120026280 C14 C 0.633735370 0.019703980 0.157385190 C15 C 0.575638320 0.240198620 0.122753080 C16 C 0.676969350 0.116610250 0.241671130 C17 C 0.619689310 0.087027710 0.343733370 C18 C 0.448079110 0.184073010 0.197218420 C19 C 0.520184630 0.141053370 0.199618780 C20 C 0.439039120 0.256118630 0.157240460 C21 C 0.352291270 0.373350040 0.115362820 C22 C 0.422123640 0.404076850 0.074597960 C23 C 0.837379200 0.169307270 0.429145490 C24 C 0.767548640 0.138566200 0.469908310 C25 C 0.574414830 -0.294633730 0.093262070 C26 C 0.644252530 -0.263905970 0.052502040 N1 N 0.669144190 -0.179206670 0.063219900 N2 N 0.545656680 -0.233548230 0.135303780 N3 N 0.491138690 0.356123030 0.080938680 N4 N 0.367653200 0.301792580 0.153030080 N5 N 0.823938310 0.167954990 0.365080620 N6 N 0.700449960 0.113616430 0.437162190 O1 O 0.416649560 0.465838840 0.039593660 O2 O 0.288635490 0.409503490 0.114311750 O3 O 0.899457490 0.192895720 0.451822790 O4 O 0.771452400 0.136533140 0.526545630 O5 O 0.546918110 -0.367159530 0.088639070 O6 O 0.674945500 -0.310834310 0.013924850 H1 H 0.708212180 0.135543250 0.142404360 H2 H 0.716780600 -0.014763620 0.084568660 H3 H 0.490527000 -0.114330790 0.216644380 H4 H 0.796958500 0.164997470 0.240896130 H5 H 0.491097760 0.040001170 0.269143290 H6 H 0.624611260 0.262440140 0.093750240 H7 H 0.570698070 0.065430390 0.372967960 H8 H 0.398358990 0.162891360 0.225832160 H9 H 0.870483890 0.188385550 0.338826310 H10 H 0.654929420 0.093521550 0.464648990 H11 H 0.321080200 0.282298520 0.179620690 H12 H 0.536635750 0.377143570 0.053787960 H13 H 0.715210970 -0.159883850 0.036018470 H14 H 0.499648670 -0.254737520 0.161839690 #END data_TH5_01912 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 21.3174 _cell_length_b 21.3174 _cell_length_c 33.5466 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.111321090 0.344492990 0.443342110 C2 C 0.178191210 0.276972780 0.330101770 C3 C 0.161500970 0.296994570 0.507309060 C4 C 0.215922290 0.286944620 0.529847810 C5 C 0.188134300 0.339909470 0.389280150 C6 C 0.273834050 0.309560180 0.516232590 C7 C 0.120278920 0.254358800 0.343715850 C8 C 0.277385320 0.342247530 0.480063910 C9 C 0.112160560 0.415724000 0.438124970 C10 C 0.096279310 0.274762580 0.380376780 C11 C 0.218499240 0.386347710 0.418143670 C12 C 0.223444140 0.351956500 0.458005300 C13 C 0.071649150 0.521031270 0.439064150 C14 C 0.165427510 0.329301150 0.471645540 C15 C 0.063117890 0.456622060 0.445399790 C16 C 0.130118050 0.317253550 0.402919400 C17 C 0.212166480 0.320016210 0.353133260 C18 C 0.178997920 0.501876520 0.418151260 C19 C 0.170176250 0.438380630 0.424483700 C20 C 0.129559040 0.543646770 0.425446340 C21 C 0.090514020 0.653252640 0.425781540 C22 C 0.027075490 0.628478080 0.440697900 C23 C 0.107312710 0.188436800 0.283348640 C24 C 0.170756970 0.213205430 0.268436420 C25 C 0.328596220 0.266941850 0.575583200 C26 C 0.265156800 0.242163030 0.590496530 N1 N 0.214577310 0.254675780 0.565988430 N2 N 0.326760480 0.298484000 0.539613800 N3 N 0.023775340 0.564263520 0.445931640 N4 N 0.135954920 0.608072780 0.419550390 N5 N 0.088086620 0.211594950 0.319832460 N6 N 0.200267680 0.255405360 0.293458510 O1 O -0.016614660 0.662971010 0.447316450 O2 O 0.099678390 0.708386290 0.419979970 O3 O 0.076667980 0.151350810 0.264363520 O4 O 0.192973060 0.196749070 0.237029970 O5 O 0.376496660 0.259205030 0.594140220 O6 O 0.260204480 0.213776450 0.621476410 H1 H 0.066290000 0.326907640 0.453927880 H2 H 0.116903030 0.279294450 0.518117240 H3 H 0.322447770 0.359557970 0.469792140 H4 H 0.051404100 0.256965270 0.390643540 H5 H 0.263529650 0.403930630 0.407555120 H6 H 0.018102480 0.439599860 0.455945840 H7 H 0.256950250 0.337234170 0.342320760 H8 H 0.223639600 0.519867860 0.407613350 H9 H 0.046199230 0.194850470 0.329271200 H10 H 0.242023810 0.271318280 0.283236570 H11 H 0.177505660 0.625102550 0.409724670 H12 H -0.018313640 0.548629380 0.455768940 H13 H 0.173093330 0.238055160 0.576203290 H14 H 0.368915440 0.314532220 0.530167450 #END data_TH5_01913 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 20.5706 _cell_length_b 37.643 _cell_length_c 12.3632 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.959903330 0.889088990 0.401804180 C2 C 1.016295500 0.889189320 0.066455770 C3 C 0.842465170 0.868287730 0.447928910 C4 C 0.796070340 0.841062580 0.444011970 C5 C 0.994800030 0.859675650 0.235276800 C6 C 0.811719730 0.808339570 0.396561510 C7 C 1.000648620 0.921912320 0.113905860 C8 C 0.873779480 0.802807880 0.352975540 C9 C 1.016915640 0.870536730 0.457464640 C10 C 0.981968970 0.923424680 0.222802740 C11 C 0.988866340 0.828528160 0.313985570 C12 C 0.919276320 0.829821730 0.357178790 C13 C 1.102988380 0.862545490 0.586901780 C14 C 0.903599030 0.862603640 0.404717000 C15 C 1.051760440 0.882938030 0.545363640 C16 C 0.979123300 0.892457660 0.282812210 C17 C 1.013281220 0.857943050 0.127851190 C18 C 1.083080680 0.817460380 0.450408080 C19 C 1.032595230 0.837755070 0.409926270 C20 C 1.118641070 0.829823760 0.539447450 C21 C 1.208089190 0.820053340 0.670653200 C22 C 1.190943840 0.855899190 0.722634920 C23 C 1.022087550 0.953867110 -0.057885220 C24 C 1.039222550 0.918019450 -0.109868450 C25 C 0.701607460 0.784607760 0.434816050 C26 C 0.684462570 0.820455600 0.486788460 N1 N 0.733752230 0.845398780 0.486347140 N2 N 0.764066450 0.782010080 0.394427650 N3 N 1.139652470 0.873807520 0.675336120 N4 N 1.169975590 0.810421200 0.583407120 N5 N 1.004313870 0.952319580 0.049803490 N6 N 1.034629510 0.888931230 -0.042111100 O1 O 1.220430490 0.867442000 0.799398190 O2 O 1.251852000 0.801729870 0.704121870 O3 O 1.024118350 0.981350050 -0.108097070 O4 O 1.055521140 0.915636090 -0.203392140 O5 O 0.662968270 0.760523840 0.429869410 O6 O 0.631537180 0.826239110 0.525132080 H1 H 0.947735980 0.914533930 0.438698520 H2 H 0.829856580 0.893519370 0.484844750 H3 H 0.885397780 0.777377950 0.316423150 H4 H 0.969953440 0.948891680 0.258755450 H5 H 1.001035140 0.803084580 0.277083930 H6 H 1.040039750 0.908231620 0.582694600 H7 H 1.025495680 0.832747820 0.090342430 H8 H 1.095594290 0.792093760 0.414268020 H9 H 0.993159900 0.976145340 0.082952960 H10 H 1.046068880 0.865495530 -0.077493810 H11 H 1.181847410 0.786738120 0.550000450 H12 H 1.128922650 0.897385470 0.710457490 H13 H 0.721735280 0.868888340 0.520858550 H14 H 0.774652950 0.758237460 0.360419790 #END data_TH5_01914 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.2421 _cell_length_b 13.3474 _cell_length_c 13.7405 _cell_angle_alpha 72.3651 _cell_angle_beta 82.2356 _cell_angle_gamma 98.2905 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.635478590 0.869404110 0.699427660 C2 C 0.970219220 0.958619130 0.749494760 C3 C 0.591077690 0.697676740 0.648004920 C4 C 0.585065560 0.586792500 0.674437910 C5 C 0.783743380 0.850588600 0.802640280 C6 C 0.612472060 0.529294950 0.768588320 C7 C 0.942812780 1.016119250 0.655346550 C8 C 0.645922590 0.582621870 0.836402450 C9 C 0.560868440 0.877128720 0.794466810 C10 C 0.835055810 0.990452200 0.634974720 C11 C 0.686201600 0.762993410 0.873673280 C12 C 0.651632530 0.692075210 0.809704760 C13 C 0.413576220 0.931985970 0.888640050 C14 C 0.624174280 0.749676330 0.715385110 C15 C 0.474140650 0.933074860 0.794073470 C16 C 0.756287980 0.908190780 0.708320900 C17 C 0.889898080 0.875390870 0.823374850 C18 C 0.528988300 0.818031360 0.982470820 C19 C 0.588326740 0.819530560 0.888787830 C20 C 0.440986990 0.874495130 0.982790180 C21 C 0.290438170 0.928338910 1.084267130 C22 C 0.260413510 0.991320830 0.981129520 C23 C 1.133738960 1.130182550 0.596168260 C24 C 1.163765420 1.067186070 0.699301310 C25 C 0.573474940 0.358712110 0.730772490 C26 C 0.543460830 0.421700070 0.627630470 N1 N 0.552228080 0.530485530 0.609338360 N2 N 0.605319960 0.419104800 0.791719290 N3 N 0.325414360 0.986997610 0.892627520 N4 N 0.378516210 0.875632430 1.075010370 N5 N 1.025324090 1.098267820 0.584103320 N6 N 1.078411010 0.986888910 0.766484540 O1 O 0.185204550 1.040926250 0.978213930 O2 O 0.240230320 0.925458010 1.167276390 O3 O 1.200602550 1.202398190 0.530632450 O4 O 1.255648710 1.086908630 0.719683160 O5 O 0.569366070 0.263175380 0.756254510 O6 O 0.514357230 0.378642770 0.567176070 H1 H 0.614170020 0.914115000 0.626218920 H2 H 0.569678550 0.741435880 0.574935260 H3 H 0.666960010 0.537362760 0.909094740 H4 H 0.814700620 1.035458850 0.561847360 H5 H 0.707518230 0.718287900 0.946879990 H6 H 0.452243500 0.977831950 0.721624000 H7 H 0.911971800 0.831380120 0.896013690 H8 H 0.549530440 0.773781160 1.055786380 H9 H 1.006765310 1.140508430 0.515766400 H10 H 1.099436260 0.946077570 0.834120220 H11 H 0.397330220 0.834476050 1.143623350 H12 H 0.304649340 1.028884220 0.825261820 H13 H 0.532194150 0.570929590 0.541070200 H14 H 0.624855220 0.376504110 0.859434200 #END data_TH5_01915 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 20.8221 _cell_length_b 18.9762 _cell_length_c 14.3228 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.704204650 0.789238790 0.704309040 C2 C 0.905243100 0.783994330 0.634421390 C3 C 0.638985810 0.673273040 0.683657840 C4 C 0.631073020 0.602357470 0.708378450 C5 C 0.816238300 0.759018780 0.736243910 C6 C 0.673081330 0.570939960 0.772541730 C7 C 0.863236010 0.815413910 0.570259700 C8 C 0.723047370 0.610404470 0.812049160 C9 C 0.703521270 0.825379050 0.799686330 C10 C 0.797311010 0.818559820 0.589455730 C11 C 0.781950870 0.731094260 0.823056560 C12 C 0.730513470 0.680363430 0.787259240 C13 C 0.671941080 0.909882390 0.916149100 C14 C 0.688428420 0.711838100 0.722981420 C15 C 0.666857530 0.882981940 0.825339030 C16 C 0.774154960 0.790493580 0.671965360 C17 C 0.881371340 0.755687750 0.717850000 C18 C 0.750921930 0.820120520 0.953729030 C19 C 0.745607250 0.793906610 0.863965090 C20 C 0.713952330 0.878468520 0.980310650 C21 C 0.683361320 0.964095980 1.103362160 C22 C 0.637341500 0.998510090 1.033074870 C23 C 0.953016740 0.842642910 0.462308990 C24 C 0.999033780 0.808217700 0.532592620 C25 C 0.615938340 0.456613490 0.760470670 C26 C 0.569923020 0.491028770 0.690176560 N1 N 0.582050340 0.561117380 0.670810130 N2 N 0.663426520 0.500256730 0.795101660 N3 N 0.636090400 0.967820020 0.945598180 N4 N 0.717474470 0.906968140 1.069887620 N5 N 0.889078090 0.842890360 0.488165990 N6 N 0.970452130 0.782032120 0.612459260 O1 O 0.604714250 1.048823920 1.053341710 O2 O 0.689065060 0.985731240 1.182190360 O3 O 0.971748260 0.867614960 0.389727140 O4 O 1.056102070 0.804501340 0.518560970 O5 O 0.610695010 0.395683910 0.783484060 O6 O 0.526346610 0.458769850 0.654618000 H1 H 0.671541490 0.813669380 0.654416790 H2 H 0.606201550 0.697090350 0.633923520 H3 H 0.755302560 0.585579270 0.861649270 H4 H 0.765202740 0.842994880 0.539317000 H5 H 0.814618080 0.706665280 0.872944610 H6 H 0.634190620 0.907688910 0.776206770 H7 H 0.914300380 0.731483270 0.767051320 H8 H 0.783298520 0.796192420 1.003932440 H9 H 0.859332790 0.865747530 0.441161110 H10 H 1.001375350 0.759505820 0.658118650 H11 H 0.747600300 0.884841390 1.116993970 H12 H 0.605546710 0.991068550 0.900034300 H13 H 0.551340410 0.583076460 0.624367890 H14 H 0.693382540 0.476842170 0.841336110 #END data_TH5_01916 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 30.6211 _cell_length_b 12.4453 _cell_length_c 18.4504 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.847828420 0.234751020 0.545524000 C2 C 0.988017680 0.261029100 0.544724190 C3 C 0.804186320 0.368704960 0.464965770 C4 C 0.795877600 0.408759690 0.395340490 C5 C 0.919822230 0.206770130 0.491359450 C6 C 0.818359170 0.366873010 0.335489100 C7 C 0.965536850 0.302912230 0.604576480 C8 C 0.849173810 0.284890390 0.345200680 C9 C 0.840158280 0.114394980 0.534974440 C10 C 0.919887400 0.296539300 0.607653280 C11 C 0.889435970 0.157230660 0.434756470 C12 C 0.857175470 0.245826380 0.414105710 C13 C 0.810781110 -0.060884760 0.560307590 C14 C 0.834652620 0.287787280 0.474065090 C15 C 0.814351470 0.048444740 0.577461780 C16 C 0.897300580 0.248731240 0.551319040 C17 C 0.964873800 0.212725250 0.487884100 C18 C 0.859341090 -0.035375430 0.457702930 C19 C 0.862681710 0.072431060 0.475016410 C20 C 0.833264850 -0.102773610 0.500459620 C21 C 0.804032220 -0.285403110 0.523766070 C22 C 0.779403510 -0.239516420 0.589328500 C23 C 1.034780290 0.360780410 0.662392890 C24 C 1.059407270 0.314907340 0.596823030 C25 C 0.779452380 0.489631080 0.251543180 C26 C 0.754827250 0.535522200 0.317108940 N1 N 0.765512240 0.490263080 0.383164370 N2 N 0.809062450 0.409124760 0.267224100 N3 N 0.785215900 -0.130851410 0.601330300 N4 N 0.828771690 -0.211997080 0.485397310 N5 N 0.989879990 0.350259670 0.659877220 N6 N 1.033428660 0.269118120 0.543938520 O1 O 0.756631950 -0.294989630 0.627443740 O2 O 0.801772870 -0.379100390 0.507253250 O3 O 1.053556510 0.402946470 0.712404540 O4 O 1.098700350 0.318867040 0.592202330 O5 O 0.773211240 0.522049400 0.190750250 O6 O 0.728073240 0.606181760 0.310942260 H1 H 0.830348340 0.267320230 0.592063920 H2 H 0.786603650 0.401684230 0.510934670 H3 H 0.866398790 0.253024820 0.298507070 H4 H 0.902798890 0.329214730 0.654230170 H5 H 0.906919120 0.124663110 0.388219200 H6 H 0.796811260 0.080064590 0.623907610 H7 H 0.982591080 0.180548510 0.441798870 H8 H 0.876611230 -0.068608860 0.411491490 H9 H 0.974097260 0.380859380 0.703453030 H10 H 1.050113750 0.239234300 0.501068340 H11 H 0.844811370 -0.243407180 0.442345260 H12 H 0.768787450 -0.101765100 0.644720010 H13 H 0.749025310 0.521324210 0.425864810 H14 H 0.825040770 0.379682810 0.223481840 #END data_TH5_01917 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 12.3454 _cell_length_b 21.7282 _cell_length_c 12.7893 _cell_angle_alpha 90.0 _cell_angle_beta 73.7389 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.373614250 1.114917830 0.260414200 C2 C 0.424236230 1.267991230 0.455260330 C3 C 0.521370260 1.026351810 0.225764740 C4 C 0.575204230 0.980621650 0.270198690 C5 C 0.366958780 1.163989400 0.434175710 C6 C 0.547024260 0.972349930 0.383336230 C7 C 0.452412450 1.276264180 0.342124360 C8 C 0.464983630 1.009800860 0.452158040 C9 C 0.249269700 1.098830150 0.310193920 C10 C 0.437650620 1.227967140 0.274811330 C11 C 0.321461130 1.099610070 0.469800070 C12 C 0.412269290 1.054826390 0.407621610 C13 C 0.057248690 1.077350970 0.313301430 C14 C 0.440498580 1.063112240 0.294279440 C15 C 0.168165770 1.092316690 0.255158900 C16 C 0.395188440 1.172276640 0.320834970 C17 C 0.381265140 1.211412810 0.501207060 C18 C 0.111772440 1.075771310 0.481551050 C19 C 0.221037110 1.090545630 0.423536770 C20 C 0.029066140 1.069083430 0.426439460 C21 C -0.170177760 1.046549500 0.434935880 C22 C -0.139305860 1.055608430 0.310998550 C23 C 0.512748320 1.383859450 0.358564990 C24 C 0.481891750 1.374794870 0.482501960 C25 C 0.684581650 0.886945590 0.363810790 C26 C 0.715458080 0.896010300 0.239873370 N1 N 0.657300810 0.942331230 0.204822800 N2 N 0.602714370 0.926308230 0.423985350 N3 N -0.027705930 1.070247120 0.261824330 N4 N -0.082300500 1.054234000 0.480990430 N5 N 0.494886990 1.333309970 0.299945030 N6 N 0.440296630 1.317286070 0.519105040 O1 O -0.208164240 1.050242730 0.260651550 O2 O -0.264750640 1.033626070 0.487839070 O3 O 0.549946890 1.431902210 0.315956860 O4 O 0.493395850 1.415282990 0.543147960 O5 O 0.729097150 0.848079490 0.405148930 O6 O 0.785706200 0.864700530 0.177955140 H1 H 0.395525430 1.121351330 0.172442080 H2 H 0.543802040 1.032374050 0.138072880 H3 H 0.443791840 1.003018440 0.539627090 H4 H 0.459729660 1.234849780 0.187328590 H5 H 0.299551690 1.093181360 0.557773210 H6 H 0.189098280 1.098617860 0.167591400 H7 H 0.359712610 1.205488840 0.588885220 H8 H 0.089072050 1.069273430 0.569146440 H9 H 0.515608040 1.339973150 0.218386020 H10 H 0.420331420 1.311998730 0.600944420 H11 H -0.103923720 1.048118410 0.562710460 H12 H -0.008628700 1.076079670 0.180144600 H13 H 0.678555840 0.947763980 0.122963320 H14 H 0.583261720 0.919789060 0.505525170 #END data_TH5_01918 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.8208 _cell_length_b 14.278 _cell_length_c 24.7651 _cell_angle_alpha 90.0 _cell_angle_beta 52.0972 _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 0.275770620 0.596657290 0.250131310 C2 C 0.339083500 0.481715950 0.368271860 C3 C 0.322416140 0.764412520 0.200469800 C4 C 0.383054900 0.824353040 0.158195800 C5 C 0.364490250 0.523472620 0.261621510 C6 C 0.455656850 0.790177170 0.122493810 C7 C 0.266481310 0.515888170 0.403973980 C8 C 0.467695860 0.696026060 0.129030150 C9 C 0.293205910 0.517156550 0.200912610 C10 C 0.242919160 0.554066070 0.368084190 C11 C 0.410136090 0.533406790 0.184057790 C12 C 0.407530970 0.637350320 0.170864080 C13 C 0.270405990 0.406078230 0.142697460 C14 C 0.334797810 0.671587530 0.206629500 C15 C 0.245598020 0.479179770 0.189903910 C16 C 0.291757420 0.557708760 0.297388070 C17 C 0.388202290 0.485682350 0.296641020 C18 C 0.390873110 0.410785110 0.118468520 C19 C 0.365938280 0.482916080 0.165147670 C20 C 0.343005780 0.371897570 0.106998880 C21 C 0.322905090 0.255810020 0.045316300 C22 C 0.243374250 0.293251220 0.084424390 C23 C 0.236889270 0.474426230 0.515577930 C24 C 0.316425360 0.436999250 0.476467460 C25 C 0.508796680 0.946052060 0.070914740 C26 C 0.429263850 0.983492060 0.110029260 N1 N 0.373674530 0.918488810 0.150184520 N2 N 0.514314370 0.852286550 0.081025780 N3 N 0.224697330 0.365320060 0.129678010 N4 N 0.365333280 0.299104630 0.060526470 N5 N 0.219506410 0.510535840 0.475213720 N6 N 0.360144290 0.444332140 0.406053860 O1 O 0.200513700 0.261583030 0.075950480 O2 O 0.346306360 0.192960920 0.004252490 O3 O 0.192966610 0.472212630 0.577248470 O4 O 0.338769290 0.403614900 0.505554110 O5 O 0.562438670 0.995498460 0.034041940 O6 O 0.416643950 1.064133460 0.105749740 H1 H 0.219316760 0.623229690 0.277893500 H2 H 0.266436430 0.791570790 0.227882390 H3 H 0.524119460 0.670274870 0.101171110 H4 H 0.186600910 0.580329670 0.396213000 H5 H 0.466588630 0.506831850 0.156300330 H6 H 0.189292470 0.505128140 0.217270710 H7 H 0.444286800 0.459032680 0.269494800 H8 H 0.446967780 0.383813460 0.090566890 H9 H 0.166909000 0.534932440 0.501700820 H10 H 0.412406190 0.419381610 0.380977000 H11 H 0.417609650 0.273688490 0.034359120 H12 H 0.172117230 0.389262340 0.155075360 H13 H 0.321565750 0.944184490 0.175653350 H14 H 0.567062230 0.828621880 0.054925000 #END data_TH5_01919 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.481 _cell_length_b 19.0215 _cell_length_c 23.4105 _cell_angle_alpha 90.0 _cell_angle_beta 36.0339 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.191730610 0.294624540 0.215754340 C2 C -0.083514800 0.117034900 0.403402680 C3 C 0.166699070 0.295858630 0.113838900 C4 C 0.033919830 0.295188280 0.113337230 C5 C -0.113404280 0.226975350 0.364064590 C6 C -0.192204080 0.292884160 0.201153200 C7 C 0.142607590 0.119339640 0.315589400 C8 C -0.285784620 0.291245770 0.289562260 C9 C 0.101131790 0.357429560 0.281572360 C10 C 0.240823340 0.175928950 0.251758010 C11 C -0.226760710 0.290359520 0.378277400 C12 C -0.153538670 0.291919110 0.289396080 C13 C 0.110126810 0.466383120 0.330423410 C14 C 0.072993860 0.294228850 0.201421410 C15 C 0.218665640 0.412597200 0.261876760 C16 C 0.113126430 0.229283570 0.276091440 C17 C -0.211668000 0.171317580 0.427481510 C18 C -0.233810320 0.407983660 0.437603340 C19 C -0.125400500 0.355120320 0.369548970 C20 C -0.115994370 0.464077020 0.418242080 C21 C -0.117308110 0.576278420 0.472701080 C22 C 0.130398790 0.578803340 0.376500960 C23 C 0.184003880 0.006130230 0.352038560 C24 C -0.063709260 0.003602150 0.448231860 C25 C -0.243061080 0.293743830 0.114466620 C26 C 0.004649780 0.296262230 0.018267370 N1 N 0.120002240 0.296751680 0.027114140 N2 N -0.318030050 0.292286990 0.197225030 N3 N 0.220784630 0.523168780 0.314208940 N4 N -0.217245620 0.518699970 0.484328590 N5 N 0.263737670 0.064208650 0.294595950 N6 N -0.174289590 0.059747060 0.464705750 O1 O 0.237496360 0.626229560 0.357187110 O2 O -0.216580340 0.621607190 0.533524530 O3 O 0.299830320 -0.039603250 0.328754550 O4 O -0.154261370 -0.044241600 0.505083490 O5 O -0.362790920 0.293074940 0.117014650 O6 O 0.091297880 0.297684230 -0.059332140 H1 H 0.367558750 0.296415230 0.147472290 H2 H 0.341563670 0.297648980 0.045454400 H3 H -0.461007320 0.289465090 0.357134760 H4 H 0.416003870 0.177205330 0.183960680 H5 H -0.402587400 0.288564200 0.446561550 H6 H 0.393750800 0.414883980 0.194119940 H7 H -0.386574920 0.169028290 0.495642680 H8 H -0.408810440 0.406699340 0.505809810 H9 H 0.427226020 0.065147130 0.231445620 H10 H -0.337385060 0.057354780 0.528378080 H11 H -0.380475560 0.517758750 0.548066790 H12 H 0.384136970 0.525553470 0.251118490 H13 H 0.283036610 0.298411090 -0.036885320 H14 H -0.481578770 0.290626950 0.260054470 #END data_TH5_01920 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.5513 _cell_length_b 19.8356 _cell_length_c 21.7941 _cell_angle_alpha 90.0 _cell_angle_beta 90.7057 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.159911970 0.496193140 0.221334320 C2 C 0.292218570 0.671447620 0.139802870 C3 C 0.183698020 0.381217620 0.165899090 C4 C 0.249402550 0.332337340 0.144361840 C5 C 0.300531610 0.568859170 0.198494050 C6 C 0.351368450 0.341184830 0.152440400 C7 C 0.190253060 0.662602070 0.131725910 C8 C 0.387736400 0.398922660 0.182062880 C9 C 0.190973630 0.501795350 0.288807220 C10 C 0.143360450 0.606440880 0.157271910 C11 C 0.348621970 0.512568260 0.236285190 C12 C 0.322370630 0.446916510 0.203175250 C13 C 0.170188870 0.504973530 0.398223240 C14 C 0.220220330 0.438052360 0.195083190 C15 C 0.129680860 0.498945240 0.339011460 C16 C 0.198382190 0.559996610 0.190401320 C17 C 0.347402460 0.624142570 0.173435700 C18 C 0.333715130 0.516656780 0.355177590 C19 C 0.293123540 0.510661380 0.296900690 C20 C 0.272153320 0.513825730 0.406302110 C21 C 0.255502720 0.517508070 0.519462330 C22 C 0.143804600 0.507813290 0.510612150 C23 C 0.176908230 0.767942710 0.070861420 C24 C 0.288610520 0.777629600 0.079704690 C25 C 0.386221990 0.232639820 0.100519500 C26 C 0.274522470 0.222950410 0.091665420 N1 N 0.216497820 0.274142690 0.114634650 N2 N 0.414019590 0.291281660 0.130282730 N3 N 0.111737410 0.502446300 0.450374350 N4 N 0.309257580 0.519596950 0.466024110 N5 N 0.138272620 0.710911900 0.097937470 N6 N 0.335791710 0.728050140 0.113588120 O1 O 0.088391120 0.505123930 0.553492750 O2 O 0.293147710 0.522883430 0.569716200 O3 O 0.126874560 0.807582660 0.042211620 O4 O 0.331641090 0.825335350 0.058416190 O5 O 0.445135670 0.191691220 0.082594260 O6 O 0.240375470 0.173932530 0.066357950 H1 H 0.080625840 0.489315430 0.215052640 H2 H 0.104899430 0.373881090 0.159413720 H3 H 0.466802880 0.405285060 0.188081660 H4 H 0.064390300 0.600064890 0.150747260 H5 H 0.427907600 0.519450830 0.242564660 H6 H 0.050652980 0.492107290 0.333261210 H7 H 0.426296730 0.631464530 0.179420050 H8 H 0.412550610 0.523524990 0.361935010 H9 H 0.064584480 0.705204660 0.091718890 H10 H 0.409370890 0.735114970 0.119031170 H11 H 0.382751770 0.526007150 0.472583610 H12 H 0.037966190 0.496079960 0.445265210 H13 H 0.143058570 0.267057790 0.108456300 H14 H 0.487845480 0.296970280 0.135777910 #END data_TH5_01921 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 10.0203 _cell_length_b 18.3089 _cell_length_c 13.6643 _cell_angle_alpha 90.0 _cell_angle_beta 31.1539 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.361289500 0.486096080 0.573617280 C2 C -0.073863520 0.683913730 0.888659720 C3 C 0.831645800 0.483223100 0.344966460 C4 C 0.996194830 0.488945790 0.322696680 C5 C 0.108519760 0.570987940 0.831709540 C6 C 0.893824350 0.502110140 0.480241740 C7 C 0.028497100 0.670748860 0.731120550 C8 C 0.626799300 0.509567810 0.660219810 C9 C 0.174102000 0.426593020 0.724480760 C10 C 0.171749920 0.607213330 0.623473880 C11 C 0.171828420 0.510460340 0.865189600 C12 C 0.465784780 0.503845530 0.680931410 C13 C -0.071585170 0.315415410 0.868129230 C14 C 0.568339980 0.490655910 0.523102090 C15 C 0.103495860 0.364892030 0.716912340 C16 C 0.211071010 0.557799960 0.673882770 C17 C -0.033088180 0.633556800 0.938726820 C18 C -0.101373850 0.391237220 1.032173810 C19 C 0.071537980 0.439782190 0.882314590 C20 C -0.173970240 0.328581770 1.025680060 C21 C -0.431983660 0.214596040 1.181111200 C22 C -0.319832280 0.200174220 1.008523970 C23 C -0.154759040 0.786527140 0.782475660 C24 C -0.266872620 0.800952280 0.955045820 C25 C 1.330063500 0.500985450 0.281032490 C26 C 1.442207730 0.486570200 0.108445760 N1 N 1.262959500 0.481905010 0.146339790 N2 N 1.064656080 0.507407430 0.451524400 N3 N -0.149173310 0.252398840 0.867674190 N4 N -0.347516050 0.277905650 1.172877130 N5 N -0.016833710 0.722322550 0.686492330 N6 N -0.215139170 0.747821560 0.991676280 O1 O -0.377646030 0.146841570 0.997712270 O2 O -0.583195340 0.173271990 1.314067480 O3 O -0.185770010 0.828579450 0.734913300 O4 O -0.391260940 0.855026680 1.051242390 O5 O 1.465500080 0.506287200 0.267557720 O6 O 1.671077970 0.479869540 -0.048820420 H1 H 0.440884360 0.475860820 0.451117070 H2 H 0.912860380 0.473022220 0.222087850 H3 H 0.549526110 0.519751960 0.781251610 H4 H 0.250155450 0.597543810 0.501779940 H5 H 0.092223720 0.520700370 0.987693220 H6 H 0.181622530 0.354187950 0.595611250 H7 H -0.113177900 0.644266830 1.060948270 H8 H -0.181764580 0.400918310 1.154797330 H9 H 0.055867270 0.713561360 0.573110420 H10 H -0.290256850 0.758076150 1.105814920 H11 H -0.423070340 0.286674550 1.287597300 H12 H -0.076880240 0.242156890 0.754858830 H13 H 1.339724130 0.472398310 0.031238080 H14 H 0.993571820 0.516905000 0.563960690 #END data_TH5_01922 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.559 _cell_length_b 26.2059 _cell_length_c 12.3618 _cell_angle_alpha 90.0 _cell_angle_beta 30.7843 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.149190390 0.898566680 0.733489660 C2 C 0.152970010 0.740341730 0.635207550 C3 C 0.293285860 0.923518280 0.732462100 C4 C 0.429578740 0.925037110 0.621109490 C5 C 0.266695100 0.823154240 0.510873730 C6 C 0.558584460 0.906158780 0.414067480 C7 C 0.023962950 0.759219850 0.842247120 C8 C 0.551431320 0.885740530 0.318164300 C9 C 0.187167340 0.926295860 0.581919110 C10 C 0.016675920 0.810434280 0.883281690 C11 C 0.387942540 0.863627640 0.350314110 C12 C 0.416459000 0.884386980 0.429203330 C13 C 0.158597440 0.987331500 0.472938700 C14 C 0.287220670 0.903300380 0.636618060 C15 C 0.108495070 0.965995790 0.631423060 C16 C 0.137456370 0.842066300 0.718288090 C17 C 0.274829560 0.772657580 0.468975940 C18 C 0.366628640 0.928216720 0.217131790 C19 C 0.316403350 0.907382340 0.374503690 C20 C 0.287596550 0.968451210 0.265900340 C21 C 0.264194910 1.030484740 0.143872490 C22 C 0.122878900 1.051166070 0.370675810 C23 C -0.099313530 0.674744260 0.980091940 C24 C 0.042015690 0.654062500 0.753287870 C25 C 0.711353150 0.927666950 0.388415100 C26 C 0.570029860 0.948343690 0.615227940 N1 N 0.441850980 0.944999690 0.710297740 N2 N 0.691752330 0.908429100 0.309230970 N3 N 0.083485580 1.027392400 0.514329430 N4 N 0.333373320 0.990816990 0.113266580 N5 N -0.094569780 0.725716850 1.002731660 N6 N 0.155328760 0.689148500 0.601666340 O1 O 0.051804480 1.085766620 0.418845220 O2 O 0.310866390 1.047861420 0.003083220 O3 O -0.206552720 0.648108050 1.127403590 O4 O 0.052528890 0.610194370 0.711646330 O5 O 0.830754030 0.928293470 0.287441570 O6 O 0.571686130 0.966191980 0.703228490 H1 H 0.048876920 0.913245020 0.894480830 H2 H 0.194077430 0.938233720 0.892661470 H3 H 0.651950200 0.871226010 0.157822920 H4 H -0.083711640 0.824666010 1.044126760 H5 H 0.488250490 0.848945700 0.189328240 H6 H 0.008503400 0.980892290 0.791192810 H7 H 0.374169550 0.757662570 0.309274610 H8 H 0.466354920 0.913881720 0.056361230 H9 H -0.188484710 0.738801960 1.153062510 H10 H 0.247740180 0.674967940 0.452977230 H11 H 0.426341880 0.977589300 -0.036966380 H12 H -0.009865410 1.041428550 0.663121170 H13 H 0.349630640 0.958769370 0.859719100 H14 H 0.785854250 0.894939170 0.159620620 #END data_TH5_01923 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.1821 _cell_length_b 38.2738 _cell_length_c 11.0066 _cell_angle_alpha 90.0 _cell_angle_beta 63.9829 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.592834150 0.370483000 0.400144260 C2 C 0.201855260 0.296277890 0.328074390 C3 C 0.688307250 0.427515970 0.256835220 C4 C 0.618999760 0.458037290 0.219302750 C5 C 0.257193550 0.349681300 0.422793400 C6 C 0.406453800 0.465364570 0.274054600 C7 C 0.414397730 0.288949790 0.273326640 C8 C 0.262993230 0.442177680 0.366392670 C9 C 0.492070520 0.373666200 0.554181120 C10 C 0.548785940 0.312206680 0.293655140 C11 C 0.199470970 0.384043230 0.501474200 C12 C 0.332731280 0.412113480 0.402879030 C13 C 0.473852530 0.373789860 0.777679830 C14 C 0.545661720 0.404773340 0.348030270 C15 C 0.589324900 0.370064200 0.637603220 C16 C 0.470121040 0.342340440 0.367944040 C17 C 0.123468150 0.326870440 0.403212860 C18 C 0.164011320 0.384722350 0.747166170 C19 C 0.279138250 0.381005440 0.609033300 C20 C 0.261304580 0.381114640 0.832433300 C21 C 0.232583500 0.381588970 1.065368380 C22 C 0.465419180 0.373563720 1.005388660 C23 C 0.367296720 0.233555490 0.173154730 C24 C 0.134464180 0.241584810 0.233119010 C25 C 0.472098550 0.520605600 0.143896100 C26 C 0.704933640 0.512577420 0.083909370 N1 N 0.756184090 0.481830730 0.127797090 N2 N 0.344454170 0.496024490 0.233856450 N3 N 0.564231100 0.370417530 0.866265120 N4 N 0.152491870 0.384605450 0.972331030 N5 N 0.485596660 0.258215880 0.199270940 N6 N 0.073871380 0.272409800 0.305334560 O1 O 0.554734700 0.370270770 1.075509740 O2 O 0.127929970 0.384988060 1.185456240 O3 O 0.440644850 0.207480070 0.107906930 O4 O 0.013837040 0.222201120 0.217815150 O5 O 0.406397690 0.546610320 0.114032120 O6 O 0.833215240 0.531891760 0.004057600 H1 H 0.758102690 0.364784580 0.357571170 H2 H 0.853179040 0.422089580 0.213862130 H3 H 0.098798850 0.448094810 0.408180880 H4 H 0.713063030 0.306288470 0.250834060 H5 H 0.034199710 0.389739130 0.544043950 H6 H 0.753777500 0.364394520 0.596246670 H7 H -0.041321200 0.332296330 0.445162700 H8 H -0.000607890 0.390392570 0.790579940 H9 H 0.638712550 0.252569900 0.159114430 H10 H -0.079979430 0.277349250 0.344240410 H11 H -0.001113720 0.389897410 1.013351230 H12 H 0.717596460 0.365126200 0.828207510 H13 H 0.910155560 0.476889850 0.087389750 H14 H 0.191455730 0.501668530 0.272536180 #END data_TH5_01924 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.7167 _cell_length_b 12.4455 _cell_length_c 17.9344 _cell_angle_alpha 90.0 _cell_angle_beta 54.328 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.313024960 0.373237020 0.797353340 C2 C 0.061684020 0.250688120 0.956164330 C3 C 0.408676070 0.325075620 0.623573090 C4 C 0.422136290 0.330336320 0.537829210 C5 C 0.167891880 0.374591360 0.848088960 C6 C 0.363985140 0.382128930 0.529060280 C7 C 0.119833270 0.198897750 0.964936270 C8 C 0.292311930 0.428711890 0.606026380 C9 C 0.301111720 0.491696910 0.824837790 C10 C 0.202520230 0.235424950 0.914833780 C11 C 0.205402690 0.469089790 0.781125610 C12 C 0.279512710 0.423146750 0.690396010 C13 C 0.322860290 0.656552350 0.878161230 C14 C 0.337769840 0.371262430 0.699180400 C15 C 0.340974020 0.547526730 0.855656430 C16 C 0.226146900 0.322705920 0.856874890 C17 C 0.086157640 0.339063580 0.897282000 C18 C 0.224605750 0.651163350 0.838119830 C19 C 0.242853100 0.543582830 0.816056450 C20 C 0.264705200 0.708343610 0.869398740 C21 C 0.284408290 0.880697290 0.923942130 C22 C 0.348112470 0.823961170 0.933544200 C23 C 0.013072690 0.068770960 1.076764940 C24 C -0.050626620 0.125499860 1.067149130 C25 C 0.448214350 0.342338670 0.362337860 C26 C 0.511913360 0.285594380 0.371945490 N1 N 0.492540030 0.285109590 0.459450690 N2 N 0.379893030 0.385436930 0.442463850 N3 N 0.361256500 0.716544930 0.909533310 N4 N 0.248598830 0.816871220 0.892562330 N5 N 0.092752020 0.111305630 1.024297960 N6 N -0.019892590 0.211636190 1.007311840 O1 O 0.383927820 0.870474630 0.960242710 O2 O 0.267162300 0.974482180 0.942625390 O3 O -0.005623860 -0.007562070 1.126781740 O4 O -0.122390010 0.096421280 1.109145820 O5 O 0.457592950 0.348499310 0.289671550 O6 O 0.574357720 0.244469590 0.307285470 H1 H 0.358239960 0.332963910 0.804174230 H2 H 0.454081080 0.284797130 0.629617990 H3 H 0.247684950 0.468614080 0.598495220 H4 H 0.247045440 0.194760370 0.922119750 H5 H 0.160182780 0.509357890 0.774310090 H6 H 0.386092850 0.508193280 0.862685120 H7 H 0.040652830 0.378587390 0.890992780 H8 H 0.179686640 0.692013570 0.831583510 H9 H 0.134039700 0.073089460 1.031350720 H10 H -0.062586110 0.248214970 1.001689510 H11 H 0.206750620 0.855365400 0.886583920 H12 H 0.403392040 0.680234940 0.916221050 H13 H 0.535085980 0.247422680 0.464716260 H14 H 0.338459010 0.422562700 0.435061510 #END data_TH5_01925 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 15.9215 _cell_length_b 19.1539 _cell_length_c 12.3987 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.137716690 0.780958090 0.186937950 C2 C 0.251609850 0.579783020 0.237870250 C3 C 0.068894150 0.841659470 0.352656770 C4 C 0.079102770 0.869017200 0.456648390 C5 C 0.250861540 0.705094520 0.250613150 C6 C 0.158102820 0.867257180 0.506490070 C7 C 0.172611920 0.581542470 0.188025490 C8 C 0.226976060 0.838135730 0.452393740 C9 C 0.204824400 0.820765320 0.123754310 C10 C 0.132655500 0.645610080 0.169481460 C11 C 0.283923660 0.777699850 0.279180420 C12 C 0.216345110 0.811248270 0.349777230 C13 C 0.262258390 0.890031420 -0.020294440 C14 C 0.137202610 0.813012770 0.299844620 C15 C 0.193792810 0.855985980 0.027418370 C16 C 0.171719890 0.706857230 0.200680700 C17 C 0.290738460 0.642089190 0.269223230 C18 C 0.351876190 0.852458290 0.127145110 C19 C 0.283968350 0.819000190 0.173683620 C20 C 0.341259680 0.888267630 0.029542440 C21 C 0.404155560 0.959588770 -0.116598550 C22 C 0.317613710 0.961518800 -0.171194670 C23 C 0.169694320 0.452456420 0.172535650 C24 C 0.256231220 0.450528520 0.227148400 C25 C 0.101906270 0.924883920 0.670465510 C26 C 0.015363260 0.926806850 0.615869060 N1 N 0.012342860 0.898468880 0.513444260 N2 N 0.165376010 0.895058550 0.609995610 N3 N 0.254567770 0.926272010 -0.117316460 N4 N 0.407605940 0.922852910 -0.020776790 N5 N 0.136015110 0.518297630 0.158178630 N6 N 0.289047740 0.514889610 0.254725780 O1 O 0.305979600 0.991805120 -0.255266360 O2 O 0.464616340 0.988277440 -0.155175750 O3 O 0.134003180 0.399924190 0.144360280 O4 O 0.292631680 0.396389880 0.244484500 O5 O 0.113190950 0.947894490 0.759946210 O6 O -0.045456200 0.951412990 0.659867750 H1 H 0.076289040 0.782325050 0.148180910 H2 H 0.007472640 0.843281730 0.314794210 H3 H 0.287862000 0.837030060 0.491699660 H4 H 0.071504640 0.646394570 0.130840860 H5 H 0.345351640 0.776327340 0.317936140 H6 H 0.132901160 0.857670210 -0.011824250 H7 H 0.351897310 0.640149790 0.307745790 H8 H 0.413296220 0.851410790 0.165060370 H9 H 0.078974960 0.518739250 0.122095440 H10 H 0.346099250 0.512790490 0.290639670 H11 H 0.465034830 0.922041310 0.014259530 H12 H 0.197899910 0.928000310 -0.154264450 H13 H -0.045093870 0.900101440 0.478497640 H14 H 0.222037690 0.894156990 0.647029590 #END data_TH5_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 12.6895 _cell_length_b 20.3353 _cell_length_c 24.8902 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.034411420 0.548619130 0.412354290 C2 C 0.139463060 0.502145510 0.252329830 C3 C 0.173329060 0.595361150 0.479140790 C4 C 0.245951110 0.645178450 0.491055900 C5 C 0.086351570 0.578549840 0.320958080 C6 C 0.260549670 0.697501420 0.455151060 C7 C 0.124861340 0.449822420 0.288233330 C8 C 0.202543980 0.700060710 0.407292980 C9 C -0.066314040 0.588083290 0.402599850 C10 C 0.090768200 0.462134300 0.340826150 C11 C 0.061429260 0.645453600 0.345903990 C12 C 0.131035930 0.650686270 0.395846580 C13 C -0.248966560 0.617599310 0.411929660 C14 C 0.116409440 0.598269420 0.431816830 C15 C -0.164165190 0.576552480 0.425180550 C16 C 0.071725820 0.526132430 0.356926990 C17 C 0.119985440 0.566837380 0.268979480 C18 C -0.134957690 0.681247660 0.353329760 C19 C -0.051690640 0.640499580 0.366628530 C20 C -0.234370720 0.669919370 0.376022140 C21 C -0.421955870 0.702796680 0.383963280 C22 C -0.437945840 0.645480850 0.423296930 C23 C 0.178901940 0.368615780 0.219169060 C24 C 0.194907170 0.425934940 0.179839070 C25 C 0.394784820 0.748292530 0.514525500 C26 C 0.378798630 0.690971880 0.553855810 N1 N 0.305342650 0.644616600 0.538180460 N2 N 0.333623830 0.745972750 0.468627760 N3 N -0.349196010 0.608149830 0.433541650 N4 N -0.320922360 0.709500140 0.363981710 N5 N 0.145181430 0.386266410 0.269952210 N6 N 0.173457990 0.487622490 0.200400910 O1 O -0.522353520 0.634148800 0.443666350 O2 O -0.493037250 0.739221750 0.371571010 O3 O 0.194823940 0.312238060 0.206325360 O4 O 0.224175950 0.417312280 0.134230670 O5 O 0.456605700 0.792101930 0.523358640 O6 O 0.427308680 0.687021760 0.595453910 H1 H 0.023059230 0.507933200 0.440271730 H2 H 0.162621950 0.555074450 0.507208550 H3 H 0.214443230 0.740779430 0.379771440 H4 H 0.079713070 0.421278710 0.368303750 H5 H 0.072783030 0.686136070 0.317983350 H6 H -0.176304920 0.536186620 0.453020040 H7 H 0.131529110 0.606989210 0.240868870 H8 H -0.124499930 0.721884150 0.325575810 H9 H 0.134983880 0.347976510 0.295424390 H10 H 0.184356870 0.524902290 0.174020290 H11 H -0.311591990 0.747479570 0.338115780 H12 H -0.360948630 0.570560040 0.459530570 H13 H 0.295670830 0.607137960 0.564497450 H14 H 0.345028190 0.784066510 0.443092190 #END data_TH5_01927 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.8613 _cell_length_b 17.5062 _cell_length_c 12.7593 _cell_angle_alpha 90.0 _cell_angle_beta 72.5613 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.370067410 0.154094290 0.822446330 C2 C 0.371268570 0.080312420 0.500210920 C3 C 0.557212540 0.185771440 0.851544600 C4 C 0.651925490 0.230475770 0.821339670 C5 C 0.382996280 0.177159890 0.629925270 C6 C 0.665781680 0.286376600 0.739626490 C7 C 0.357408560 0.024411950 0.581923550 C8 C 0.584941140 0.297629890 0.688030610 C9 C 0.280895420 0.215054780 0.851304750 C10 C 0.356381350 0.045239230 0.688267140 C11 C 0.395710810 0.257550260 0.671217400 C12 C 0.491717800 0.253254860 0.718338160 C13 C 0.118509870 0.278702400 0.959772670 C14 C 0.477835620 0.197254050 0.800200630 C15 C 0.193463790 0.218655910 0.945941000 C16 C 0.369113880 0.121158290 0.711785140 C17 C 0.384114080 0.157101300 0.524753080 C18 C 0.221182030 0.330510540 0.782426910 C19 C 0.294773840 0.271055450 0.769442260 C20 C 0.132360950 0.334600300 0.878057000 C21 C -0.034364470 0.402826860 0.986042840 C22 C -0.049539870 0.341591550 1.075557080 C23 C 0.344646770 -0.078031180 0.452046480 C24 C 0.359840140 -0.016794510 0.362529530 C25 C 0.845893080 0.323221230 0.757568710 C26 C 0.830717890 0.261979770 0.847076230 N1 N 0.734438150 0.221236010 0.870464730 N2 N 0.761280920 0.329522570 0.712174070 N3 N 0.028991580 0.285025000 1.053556020 N4 N 0.055821110 0.393306040 0.895258330 N5 N 0.344925390 -0.051270790 0.553853790 N6 N 0.371764350 0.057016510 0.395568090 O1 O -0.124981630 0.343152750 1.159042560 O2 O -0.097152330 0.455410800 0.994961970 O3 O 0.333307840 -0.144737140 0.434101170 O4 O 0.361172760 -0.032483520 0.270002050 O5 O 0.926325850 0.362829680 0.729279690 O6 O 0.898512630 0.250560290 0.893351350 H1 H 0.359291530 0.110626270 0.885982870 H2 H 0.547286060 0.142652660 0.914899320 H3 H 0.596470410 0.341054790 0.624872160 H4 H 0.345601950 0.001519630 0.750923000 H5 H 0.406485310 0.301014040 0.607675280 H6 H 0.181993890 0.175677520 1.009697640 H7 H 0.394784360 0.199928920 0.460901280 H8 H 0.231155980 0.374073740 0.719668720 H9 H 0.334834060 -0.092278570 0.612004000 H10 H 0.381699200 0.096744040 0.335701510 H11 H 0.064749750 0.434095520 0.836970640 H12 H 0.017908410 0.245077540 1.113281280 H13 H 0.725593510 0.181080230 0.929601110 H14 H 0.772443810 0.370108540 0.653304470 #END data_TH5_01928 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.87 _cell_length_b 13.076 _cell_length_c 23.2728 _cell_angle_alpha 90.0 _cell_angle_beta 51.5989 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.574142910 0.737421980 0.271159070 C2 C 0.371654340 0.960798520 0.444487010 C3 C 0.799733800 0.790514490 0.148289210 C4 C 0.930110510 0.824059600 0.112296900 C5 C 0.541684020 0.834639790 0.370961620 C6 C 0.977104920 0.840428130 0.152089420 C7 C 0.324656490 0.944428240 0.404697040 C8 C 0.893770730 0.823271750 0.227915950 C9 C 0.569516470 0.641092900 0.309908310 C10 C 0.386847580 0.872615390 0.347686870 C11 C 0.661114730 0.767716210 0.344804510 C12 C 0.765230290 0.790171620 0.263005190 C13 C 0.527550460 0.464680170 0.347300340 C14 C 0.718151810 0.773771520 0.223140490 C15 C 0.525214230 0.545449020 0.308545900 C16 C 0.494603490 0.818241520 0.331098420 C17 C 0.480892550 0.905372380 0.427311440 C18 C 0.619236840 0.578203800 0.388178500 C19 C 0.616591170 0.657491320 0.349775190 C20 C 0.574535740 0.481049460 0.387097030 C21 C 0.533492300 0.299973280 0.427494830 C22 C 0.482017480 0.282042330 0.383901410 C23 C 0.147174250 1.073688320 0.478634430 C24 C 0.198666770 1.091628460 0.522219010 C25 C 1.197774230 0.893059730 0.039699960 C26 C 1.146290060 0.875136410 -0.003890180 N1 N 1.016431400 0.842103690 0.036963780 N2 N 1.107465870 0.873813670 0.114047010 N3 N 0.484057200 0.366809000 0.347751310 N4 N 0.575070120 0.398520010 0.424845800 N5 N 0.215725660 1.001267360 0.423662450 N6 N 0.306759180 1.032972350 0.500745170 O1 O 0.442696380 0.199481040 0.381641990 O2 O 0.537077290 0.232346500 0.461542550 O3 O 0.053355810 1.119901660 0.491798580 O4 O 0.147758790 1.152796960 0.571688510 O5 O 1.309400300 0.921963630 0.010670260 O6 O 1.215018470 0.889117800 -0.069235280 H1 H 0.537598000 0.724694870 0.240219210 H2 H 0.764331900 0.778071760 0.116974900 H3 H 0.931124970 0.836176400 0.258208860 H4 H 0.349685590 0.860526810 0.317222190 H5 H 0.697651410 0.780448390 0.375748040 H6 H 0.488649000 0.531965170 0.277910860 H7 H 0.516487000 0.918623060 0.458454650 H8 H 0.655413390 0.590063900 0.419158390 H9 H 0.180658290 0.990277260 0.395417580 H10 H 0.339576890 1.045630400 0.529963730 H11 H 0.608727350 0.409169980 0.453829090 H12 H 0.449839770 0.353820780 0.319264890 H13 H 0.983893640 0.830631700 0.007495230 H14 H 1.142806760 0.885971010 0.142047020 #END data_TH5_01929 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 10.741 _cell_length_b 18.7245 _cell_length_c 42.182 _cell_angle_alpha 90.0 _cell_angle_beta 120.1362 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.372845210 1.014491190 0.350068180 C2 C 0.243620370 0.864767320 0.261507400 C3 C 0.172410470 1.091780730 0.350557730 C4 C 0.044211490 1.093650860 0.351655350 C5 C 0.266797340 0.901782860 0.318837900 C6 C -0.020586710 1.029836820 0.353290050 C7 C 0.308422480 0.928579380 0.259873070 C8 C 0.042743750 0.964086090 0.353827670 C9 C 0.470123810 0.969847920 0.383989350 C10 C 0.352571200 0.979214680 0.287961670 C11 C 0.252922290 0.896389010 0.353093160 C12 C 0.169271700 0.962726380 0.352734630 C13 C 0.683250320 0.939789670 0.440750470 C14 C 0.234188560 1.026655830 0.351097750 C15 C 0.608184790 0.986857700 0.411312130 C16 C 0.331713430 0.965711110 0.317200240 C17 C 0.222899070 0.851520090 0.291232470 C18 C 0.478530320 0.859160490 0.414581640 C19 C 0.405211110 0.905917020 0.385626500 C20 C 0.618457280 0.875973430 0.442384100 C21 C 0.835101080 0.842007800 0.500969920 C22 C 0.906081020 0.911914550 0.499179650 C23 C 0.287594060 0.893403830 0.200705160 C24 C 0.216592810 0.823502090 0.202493830 C25 C -0.219466740 1.095906800 0.353930120 C26 C -0.148488660 1.165812430 0.352136420 N1 N -0.022533470 1.157833580 0.351169640 N2 N -0.148058320 1.034217450 0.354335590 N3 N 0.822604260 0.954354180 0.469004120 N4 N 0.697092100 0.830731160 0.472167950 N5 N 0.326905820 0.939525150 0.229796350 N6 N 0.201387220 0.815909990 0.232963850 O1 O 1.026384370 0.928265330 0.522592340 O2 O 0.896260520 0.800125020 0.525877280 O3 O 0.307309380 0.906736280 0.175563410 O4 O 0.177138920 0.778601520 0.178840160 O5 O -0.329899000 1.095324450 0.354898890 O6 O -0.199794280 1.223470870 0.351606990 H1 H 0.423232020 1.064110240 0.348796590 H2 H 0.221699430 1.141488220 0.349296060 H3 H -0.008293580 0.914996220 0.355094890 H4 H 0.402623770 1.028442700 0.286431750 H5 H 0.202535460 0.846768050 0.354362310 H6 H 0.659323210 1.036120410 0.410308790 H7 H 0.172633700 0.801949990 0.292234230 H8 H 0.429355300 0.809621060 0.416107190 H9 H 0.373554010 0.985359440 0.228237640 H10 H 0.154433470 0.769584900 0.233764490 H11 H 0.651713520 0.784450040 0.473724860 H12 H 0.870810420 1.000236650 0.468199160 H13 H 0.022988710 1.204359760 0.349987210 H14 H -0.196114140 0.988580250 0.355518400 #END data_TH5_01930 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.0369 _cell_length_b 12.0863 _cell_length_c 56.5189 _cell_angle_alpha 90.0 _cell_angle_beta 143.2006 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.971239680 0.269220240 0.049536990 C2 C 1.562413610 0.232412370 0.157598550 C3 C 0.782016060 0.095357380 0.004792880 C4 C 0.729461270 -0.013639490 0.000971110 C5 C 1.249460790 0.208730560 0.118075860 C6 C 0.796069810 -0.065736120 0.032796050 C7 C 1.495807830 0.284512170 0.125774620 C8 C 0.915306930 -0.008891700 0.068476290 C9 C 0.916044380 0.329546720 0.062828610 C10 C 1.304636760 0.298670160 0.089901770 C11 C 1.094515710 0.172804600 0.108436300 C12 C 0.966484780 0.098663100 0.071995460 C13 C 0.773547310 0.470348860 0.062492730 C14 C 0.899752810 0.150854650 0.040112720 C15 C 0.812088750 0.425400600 0.046747250 C16 C 1.182733920 0.260922080 0.086194030 C17 C 1.437921670 0.194415900 0.153584740 C18 C 0.945389770 0.321162300 0.110432400 C19 C 0.982778780 0.277358580 0.094712080 C20 C 0.840165790 0.418257450 0.094319290 C21 C 0.696384810 0.560945740 0.095459620 C22 C 0.623412780 0.618011830 0.060595900 C23 C 1.815279940 0.311383530 0.165027430 C24 C 1.888244350 0.254300330 0.199888670 C25 C 0.623698740 -0.237742760 -0.006057020 C26 C 0.550743600 -0.180675720 -0.040918960 N1 N 0.611171950 -0.073309040 -0.033966070 N2 N 0.740203630 -0.174228470 0.027683160 N3 N 0.669447040 0.566768460 0.047393150 N4 N 0.798503410 0.465861660 0.109047020 N5 N 1.624633790 0.321007370 0.131084550 N6 N 1.753659010 0.220092040 0.192732830 O1 O 0.532339570 0.701731390 0.045918110 O2 O 0.666077490 0.597112020 0.109822420 O3 O 1.918113410 0.345243310 0.167342270 O4 O 2.051864520 0.240590210 0.231245680 O5 O 0.581644540 -0.331523090 -0.008201110 O6 O 0.447922890 -0.226915220 -0.072106500 H1 H 0.919451020 0.309730830 0.024791520 H2 H 0.729665200 0.134929990 -0.020023670 H3 H 0.966087030 -0.049978520 0.092931910 H4 H 1.254518210 0.339106750 0.065448240 H5 H 1.146318430 0.132295830 0.133183620 H6 H 0.759862430 0.466373540 0.022108310 H7 H 1.490925250 0.154198160 0.178402950 H8 H 0.996306210 0.281486950 0.135068390 H9 H 1.578606830 0.358791430 0.108365600 H10 H 1.803826480 0.182621970 0.215975130 H11 H 0.845658120 0.429175480 0.132026380 H12 H 0.620406670 0.605323490 0.024409640 H13 H 0.561965290 -0.036784300 -0.057205480 H14 H 0.787178520 -0.212941680 0.050405450 #END data_TH5_01931 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 13.0982 _cell_length_b 22.9293 _cell_length_c 21.0056 _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 0.224171680 0.077710360 0.545430450 C2 C 0.000851030 0.050231350 0.692792490 C3 C 0.169142880 0.139332740 0.447191700 C4 C 0.133230590 0.192801540 0.423912710 C5 C 0.124513890 0.109125720 0.637707480 C6 C 0.114128030 0.238979150 0.465994750 C7 C 0.019955350 0.004053150 0.650712580 C8 C 0.130914720 0.231735690 0.531399790 C9 C 0.319040560 0.096511160 0.582512820 C10 C 0.091879430 0.010614920 0.601853660 C11 C 0.188817550 0.163171590 0.623313000 C12 C 0.166362830 0.178817920 0.553971980 C13 C 0.494939140 0.095177840 0.615396110 C14 C 0.185501890 0.132557210 0.511813700 C15 C 0.415796680 0.072759530 0.577770560 C16 C 0.143651130 0.062864620 0.595550450 C17 C 0.053651400 0.103021240 0.686060390 C18 C 0.377571200 0.165157580 0.661983030 C19 C 0.299903200 0.142770900 0.624672880 C20 C 0.475835910 0.141352520 0.657481370 C21 C 0.656254020 0.142143770 0.693340400 C22 C 0.677179910 0.091559990 0.647239460 C23 C -0.106603970 -0.058820060 0.705532720 C24 C -0.127539210 -0.008231130 0.751626700 C25 C 0.059324510 0.303233160 0.377359820 C26 C 0.080242930 0.252645740 0.331261200 N1 N 0.115454980 0.201941660 0.359234980 N2 N 0.078448840 0.291393760 0.440753360 N3 N 0.593829750 0.072838640 0.612468530 N4 N 0.556822780 0.162284510 0.693995800 N5 N -0.034327900 -0.047673950 0.659178050 N6 N -0.071329040 0.041777450 0.740695880 O1 O 0.760770940 0.069904270 0.642015700 O2 O 0.722415190 0.162636520 0.726515190 O3 O -0.150508300 -0.104947010 0.709801830 O4 O -0.188894100 -0.012208430 0.794292930 O5 O 0.028330270 0.349922260 0.359137240 O6 O 0.066666650 0.257186670 0.274632830 H1 H 0.239024730 0.041802890 0.512709930 H2 H 0.183692890 0.103864100 0.414210780 H3 H 0.115884550 0.267759060 0.563570670 H4 H 0.106095930 -0.025402690 0.569531670 H5 H 0.173959550 0.199076250 0.656036290 H6 H 0.431394550 0.037008880 0.545343140 H7 H 0.038295770 0.138496250 0.718890870 H8 H 0.363592420 0.200894950 0.694713560 H9 H -0.021346950 -0.081411230 0.629157140 H10 H -0.085944960 0.074735980 0.771446480 H11 H 0.544195080 0.195621600 0.724602480 H12 H 0.608788940 0.039482330 0.582298540 H13 H 0.128888330 0.168991580 0.328264460 H14 H 0.064304060 0.325138870 0.470558780 #END data_TH5_01932 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 16.6569 _cell_length_b 11.2803 _cell_length_c 17.833 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.904071660 0.603023760 0.613998040 C2 C 0.886995650 0.980939770 0.584287490 C3 C 1.032852840 0.520836360 0.678261490 C4 C 1.082221620 0.519271780 0.741875370 C5 C 0.879795090 0.804319380 0.659569530 C6 C 1.062240290 0.587893730 0.804698510 C7 C 0.906974010 0.912319100 0.521463940 C8 C 0.992870840 0.658154590 0.803972570 C9 C 0.822458540 0.570440860 0.647340620 C10 C 0.913354710 0.788882520 0.527949520 C11 C 0.867091620 0.730024940 0.730265320 C12 C 0.944483490 0.659181560 0.740954830 C13 C 0.697497660 0.465098270 0.658793210 C14 C 0.964500090 0.590433690 0.678018700 C15 C 0.770500690 0.483899700 0.621604150 C16 C 0.899811470 0.735574680 0.596632960 C17 C 0.873374440 0.926198780 0.653664740 C18 C 0.730512460 0.621221500 0.747309610 C19 C 0.802439250 0.639189600 0.710275830 C20 C 0.677513290 0.533724990 0.721612930 C21 C 0.547777370 0.428344360 0.736363170 C22 C 0.569668110 0.353169630 0.667545220 C23 C 0.915313710 1.091162830 0.440920150 C24 C 0.893435160 1.166336280 0.509743380 C25 C 1.182663020 0.517780630 0.873452170 C26 C 1.204555130 0.442615250 0.804629450 N1 N 1.151785190 0.450713490 0.745054060 N2 N 1.113079880 0.583644770 0.866750610 N3 N 0.642983230 0.379051920 0.635183850 N4 N 0.604269250 0.511995560 0.756873450 N5 N 0.920007950 0.970498920 0.453566510 N6 N 0.881300280 1.103425320 0.575262350 O1 O 0.525608030 0.276992370 0.643729700 O2 O 0.485486730 0.414781540 0.769888200 O3 O 0.927467500 1.135046160 0.380229500 O4 O 0.887371070 1.272849550 0.506393540 O5 O 1.223673600 0.518815140 0.929264770 O6 O 1.263809250 0.381036040 0.803100380 H1 H 0.919607550 0.549667440 0.565147320 H2 H 1.048861030 0.467384970 0.629924320 H3 H 0.977946590 0.710948900 0.852897700 H4 H 0.928856030 0.736576790 0.478970990 H5 H 0.851555440 0.783389060 0.779112550 H6 H 0.785395600 0.430289800 0.573027170 H7 H 0.857938440 0.980132840 0.701949830 H8 H 0.714466790 0.673862340 0.795990770 H9 H 0.934478980 0.922113970 0.407700820 H10 H 0.866923180 1.154147190 0.620132770 H11 H 0.589011290 0.560850530 0.802315470 H12 H 0.656583860 0.328801780 0.589891740 H13 H 1.167001310 0.400701340 0.700106160 H14 H 1.099433600 0.632729430 0.912539500 #END data_TH5_01933 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.4363 _cell_length_b 15.7837 _cell_length_c 22.619 _cell_angle_alpha 90.0 _cell_angle_beta 65.8125 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.378027210 0.919126500 0.657225220 C2 C 0.183225560 0.917210510 0.644183580 C3 C 0.377813870 0.940939040 0.771365260 C4 C 0.356423900 0.911665160 0.835154970 C5 C 0.270337050 0.852123450 0.670150270 C6 C 0.316689120 0.837996240 0.854857660 C7 C 0.222960530 0.990877960 0.624478750 C8 C 0.298301050 0.793525790 0.810791950 C9 C 0.413907950 0.840981450 0.618164370 C10 C 0.286791450 0.994967230 0.627701660 C11 C 0.304488760 0.782786490 0.693688950 C12 C 0.319627460 0.822862830 0.747927010 C13 C 0.503975590 0.760838860 0.537155880 C14 C 0.359435230 0.896663970 0.728188360 C15 C 0.478430030 0.838088420 0.568152160 C16 C 0.310143260 0.925924720 0.650411350 C17 C 0.207278640 0.847551280 0.667131460 C18 C 0.398917760 0.690676460 0.607572100 C19 C 0.374100570 0.767179520 0.637900830 C20 C 0.464239540 0.687171050 0.556855060 C21 C 0.555221250 0.601113480 0.474281640 C22 C 0.598749400 0.681814030 0.452700510 C23 C 0.135033640 1.061409760 0.596776810 C24 C 0.091502070 0.980711710 0.618368600 C25 C 0.311708180 0.850025770 0.966044050 C26 C 0.355231550 0.930731060 0.944461800 N1 N 0.373514760 0.953892890 0.880604160 N2 N 0.296542120 0.811187230 0.918771610 N3 N 0.568661560 0.754417740 0.486499680 N4 N 0.491685610 0.611712730 0.524658420 N5 N 0.197022590 1.058639390 0.601979250 N6 N 0.120053330 0.915933220 0.640144660 O1 O 0.655231520 0.681347330 0.409224250 O2 O 0.575444440 0.533412140 0.448792650 O3 O 0.116081830 1.122693250 0.576724770 O4 O 0.036279430 0.974767100 0.616312870 O5 O 0.292287740 0.822838850 1.020561680 O6 O 0.372066180 0.970787600 0.981000280 H1 H 0.408923130 0.976409770 0.641903760 H2 H 0.408560940 0.998034380 0.756604980 H3 H 0.267527240 0.736568690 0.826537080 H4 H 0.317148250 1.052294810 0.612330460 H5 H 0.273589170 0.725505890 0.709008780 H6 H 0.509604930 0.894746810 0.552529800 H7 H 0.176118940 0.790822590 0.682262860 H8 H 0.368571910 0.633281140 0.622447860 H9 H 0.225141430 1.112266130 0.587575200 H10 H 0.090782170 0.863166110 0.654204620 H11 H 0.463589530 0.557983010 0.538348800 H12 H 0.597951390 0.807086270 0.471733990 H13 H 0.402179960 1.007198540 0.867087870 H14 H 0.267826610 0.758090330 0.933709880 #END data_TH5_01934 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 12.5782 _cell_length_b 25.7616 _cell_length_c 21.0639 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.515491170 0.862184940 0.532060530 C2 C 0.630705370 0.705988320 0.555468140 C3 C 0.651227210 0.932227790 0.495182000 C4 C 0.722955800 0.948951460 0.448573390 C5 C 0.572175020 0.777730670 0.491276500 C6 C 0.738655970 0.919189520 0.393653650 C7 C 0.615002050 0.735748910 0.610387840 C8 C 0.682646590 0.872672140 0.385286050 C9 C 0.413738830 0.854844120 0.493408690 C10 C 0.577624660 0.786834420 0.605534950 C11 C 0.544547870 0.807103380 0.430420080 C12 C 0.612008820 0.856451830 0.431525000 C13 C 0.228534800 0.863847910 0.467159500 C14 C 0.596278680 0.886268110 0.486543410 C15 C 0.314071810 0.874191450 0.507857740 C16 C 0.556445680 0.807545610 0.546295260 C17 C 0.609046260 0.727280210 0.495635760 C18 C 0.345483940 0.814632470 0.397965660 C19 C 0.429465920 0.825026740 0.438390690 C20 C 0.244232430 0.834083120 0.412242230 C21 C 0.054068530 0.841975970 0.382611490 C22 C 0.036871680 0.874580450 0.442772220 C23 C 0.674576800 0.663186890 0.679126930 C24 C 0.691788780 0.630586410 0.618963400 C25 C 0.869990730 0.982401440 0.351953640 C26 C 0.852797970 1.015002380 0.412118540 N1 N 0.780366360 0.994955660 0.454922850 N2 N 0.810781580 0.937302560 0.348536370 N3 N 0.126484070 0.882412090 0.479497390 N4 N 0.156892170 0.824751440 0.373115610 N5 N 0.637577020 0.713000130 0.668915320 N6 N 0.667987480 0.655348310 0.562529080 O1 O -0.049125130 0.892005750 0.456680780 O2 O -0.017597030 0.832246030 0.346394060 O3 O 0.692302960 0.646216570 0.731490080 O4 O 0.723867060 0.586458080 0.621202050 O5 O 0.931095650 0.995501070 0.310763010 O6 O 0.899587070 1.055260360 0.421056560 H1 H 0.503282480 0.885325790 0.574765450 H2 H 0.639654050 0.955556140 0.537520170 H3 H 0.695385460 0.849921690 0.342598250 H4 H 0.565741760 0.809542430 0.648344400 H5 H 0.556758370 0.783959190 0.387718050 H6 H 0.301067420 0.897274260 0.550249180 H7 H 0.621467650 0.703910520 0.453417490 H8 H 0.356782900 0.791632100 0.355333560 H9 H 0.626619840 0.734015680 0.708999410 H10 H 0.679717660 0.633383200 0.523293500 H11 H 0.167001110 0.803319280 0.333282660 H12 H 0.113919100 0.903962800 0.518983870 H13 H 0.769880440 1.016859330 0.494335200 H14 H 0.822962530 0.916225760 0.308626550 #END data_TH5_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 15.252 _cell_length_b 19.326 _cell_length_c 12.456 _cell_angle_alpha 90.0 _cell_angle_beta 62.6031 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.158372410 0.524912710 0.439078870 C2 C 0.127164720 0.692130890 0.682493380 C3 C 0.175087440 0.557053420 0.227558580 C4 C 0.228469960 0.592041780 0.117855350 C5 C 0.223466380 0.620248650 0.510360390 C6 C 0.313604970 0.629363530 0.097206550 C7 C 0.042030640 0.654808330 0.703145540 C8 C 0.345444620 0.631737710 0.186240570 C9 C 0.238319500 0.479731980 0.444950730 C10 C 0.047936430 0.599865540 0.626694970 C11 C 0.315932620 0.593985160 0.400865310 C12 C 0.292317650 0.597059520 0.294257390 C13 C 0.313231650 0.375521020 0.469963300 C14 C 0.207029880 0.559669130 0.314942530 C15 C 0.232886270 0.409405180 0.467673930 C16 C 0.138178130 0.582859580 0.531047860 C17 C 0.218297820 0.674550550 0.585369940 C18 C 0.403239620 0.484087200 0.426368760 C19 C 0.323607430 0.517121380 0.424269100 C20 C 0.398363930 0.412842980 0.449323110 C21 C 0.479569280 0.307171600 0.474125050 C22 C 0.386309110 0.266287460 0.496739810 C23 C -0.061216400 0.727146860 0.881560480 C24 C 0.032044310 0.768036980 0.858930000 C25 C 0.339672390 0.664496470 -0.106898670 C26 C 0.246405720 0.623616420 -0.084274640 N1 N 0.199494550 0.591094100 0.026781600 N2 N 0.364411520 0.663392480 -0.013217760 N3 N 0.311601410 0.304736420 0.492432080 N4 N 0.476514000 0.377035360 0.452453480 N5 N -0.047057420 0.674089320 0.800819320 N6 N 0.117859880 0.746384150 0.760819940 O1 O 0.379313580 0.204887950 0.516813330 O2 O 0.550275810 0.279830870 0.475336730 O3 O -0.141017240 0.740713090 0.964259140 O4 O 0.029939600 0.815675170 0.922765210 O5 O 0.387594360 0.695313400 -0.200180430 O6 O 0.216618010 0.620380500 -0.158702570 H1 H 0.092172840 0.495892680 0.455138090 H2 H 0.109284100 0.528309440 0.242634360 H3 H 0.411445390 0.660778860 0.169349120 H4 H -0.018410920 0.571306540 0.643472590 H5 H 0.382128030 0.623008050 0.384814350 H6 H 0.167328970 0.380033960 0.483767000 H7 H 0.283758550 0.703771930 0.570179390 H8 H 0.469485230 0.512498970 0.410508050 H9 H -0.109171730 0.647611130 0.816875090 H10 H 0.178701610 0.773812980 0.747041800 H11 H 0.538488930 0.403295090 0.437708580 H12 H 0.250617610 0.277095090 0.507512010 H13 H 0.138149080 0.564366000 0.040393760 H14 H 0.426029900 0.690560320 -0.029434950 #END data_TH5_01936 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.516 _cell_length_b 7.554 _cell_length_c 30.4736 _cell_angle_alpha 90.0 _cell_angle_beta 59.0485 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.116369980 0.037243140 0.867089400 C2 C 0.200580610 0.429026170 0.943122360 C3 C -0.061238220 0.084419860 0.867085020 C4 C -0.121003780 0.192343920 0.853398310 C5 C 0.186227930 0.326266270 0.872157380 C6 C -0.077914470 0.352745880 0.827832630 C7 C 0.157495380 0.268623920 0.968687410 C8 C 0.024983780 0.405393890 0.815928370 C9 C 0.220664070 0.013013010 0.815753070 C10 C 0.128669660 0.136449300 0.945713240 C11 C 0.196116620 0.334102470 0.819774980 C12 C 0.083419710 0.298082750 0.829578970 C13 C 0.367641380 -0.144544030 0.746573280 C14 C 0.040253350 0.137389120 0.855189940 C15 C 0.271980990 -0.145307800 0.794240400 C16 C 0.143062370 0.165575590 0.897769070 C17 C 0.214889400 0.457427590 0.894554830 C18 C 0.358211290 0.175659950 0.743084890 C19 C 0.263834030 0.173705280 0.790141750 C20 C 0.410735210 0.015857450 0.721009030 C21 C 0.564243910 -0.139041030 0.648501970 C22 C 0.517038500 -0.314753410 0.676507360 C23 C 0.170295720 0.367024770 1.043028780 C24 C 0.217485340 0.542748050 1.015024930 C25 C -0.242131390 0.416924300 0.824803140 C26 C -0.289337400 0.241216670 0.852813040 N1 N -0.223663970 0.145216440 0.864478400 N2 N -0.140195580 0.455938210 0.814955060 N3 N 0.422572800 -0.300331300 0.723194710 N4 N 0.506054080 0.010391560 0.673673890 N5 N 0.144664490 0.246078070 1.016937130 N6 N 0.228135070 0.556792230 0.967412420 O1 O 0.559915520 -0.455068370 0.658738050 O2 O 0.646437440 -0.132971480 0.607397210 O3 O 0.156785320 0.337608620 1.084884000 O4 O 0.243277480 0.659740020 1.033551900 O5 O -0.291135660 0.513481590 0.812400950 O6 O -0.377675170 0.191393970 0.863751610 H1 H 0.082866580 -0.087480510 0.886969170 H2 H -0.095334890 -0.039498600 0.886865950 H3 H 0.057595330 0.529816210 0.796130620 H4 H 0.095379660 0.012756340 0.965831090 H5 H 0.229621440 0.458830170 0.799898220 H6 H 0.239298070 -0.270202280 0.813711580 H7 H 0.248313110 0.582068340 0.875090570 H8 H 0.392247810 0.299102920 0.722977440 H9 H 0.113650860 0.130923510 1.035866980 H10 H 0.259340440 0.673307010 0.949420640 H11 H 0.538144960 0.125176680 0.654753420 H12 H 0.392431440 -0.417206540 0.741198960 H13 H -0.255855800 0.029761490 0.882935390 H14 H -0.110151360 0.572136140 0.796483180 #END data_TH5_01937 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 19.73 _cell_length_b 14.3034 _cell_length_c 21.8011 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.638790160 0.969696490 0.202151510 C2 C 0.499497450 1.082233120 0.335021570 C3 C 0.634470450 1.038185020 0.091614210 C4 C 0.640633490 1.116927250 0.053785560 C5 C 0.601115470 1.089890210 0.274266570 C6 C 0.655923560 1.204303780 0.079411190 C7 C 0.484208200 0.994855880 0.309398160 C8 C 0.665064460 1.213029960 0.142892280 C9 C 0.706473750 0.970574740 0.236268400 C10 C 0.527786490 0.954942030 0.265924790 C11 C 0.667087110 1.131405620 0.249577970 C12 C 0.658887350 1.134955690 0.179893170 C13 C 0.811020320 0.908789210 0.276005050 C14 C 0.643571000 1.047420860 0.154221050 C15 C 0.750658390 0.896251270 0.243152770 C16 C 0.585797900 1.002356080 0.248595620 C17 C 0.558382300 1.129790970 0.317200680 C18 C 0.781251580 1.071090110 0.294436370 C19 C 0.721790660 1.058108250 0.261942510 C20 C 0.826308580 0.996163250 0.301634420 C21 C 0.934790430 0.936569290 0.343786790 C22 C 0.918041610 0.840853860 0.315712780 C23 C 0.378753960 0.982864060 0.370834470 C24 C 0.395499680 1.078587670 0.398900160 C25 C 0.653590990 1.280043930 -0.022914290 C26 C 0.636835950 1.184327540 -0.050985560 N1 N 0.631952770 1.111483210 -0.009582130 N2 N 0.661570450 1.280743810 0.040057930 N3 N 0.857300450 0.836218990 0.284299740 N4 N 0.886914760 1.005474910 0.333949690 N5 N 0.425096460 0.950039800 0.328465850 N6 N 0.454716700 1.119297170 0.378105830 O1 O 0.955556860 0.774652680 0.320921380 O2 O 0.986264570 0.950113700 0.372374570 O3 O 0.328540650 0.939754400 0.385021820 O4 O 0.359233630 1.115233250 0.436464000 O5 O 0.659287130 1.349473530 -0.053975340 O6 O 0.628565960 1.174014010 -0.105433140 H1 H 0.626900200 0.901754270 0.182227200 H2 H 0.622622890 0.970865380 0.071314680 H3 H 0.676885610 1.280988880 0.162266470 H4 H 0.515481550 0.887268720 0.246367820 H5 H 0.678972800 1.199347160 0.269505360 H6 H 0.739304810 0.828329280 0.223495640 H7 H 0.569751180 1.197394030 0.337318310 H8 H 0.793566970 1.138442180 0.314459920 H9 H 0.413384860 0.886889430 0.310366460 H10 H 0.465084810 1.182346710 0.397009790 H11 H 0.898649520 1.068161780 0.352718270 H12 H 0.846950640 0.772711360 0.266059050 H13 H 0.620881570 1.048848840 -0.028752020 H14 H 0.672589910 1.344302450 0.057896590 #END data_TH5_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,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.0953 _cell_length_b 25.1845 _cell_length_c 32.689 _cell_angle_alpha 90.0 _cell_angle_beta 142.1823 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.485518920 0.911822720 0.082476840 C2 C 0.594927650 0.836974900 -0.001319400 C3 C 0.179771180 0.961527400 0.000948760 C4 C -0.008910630 0.958796420 -0.054974990 C5 C 0.448459430 0.840643370 0.021462410 C6 C -0.094953950 0.910409010 -0.088383430 C7 C 0.680975930 0.885360870 0.032090650 C8 C 0.007594320 0.864702480 -0.065904370 C9 C 0.532381280 0.868509280 0.127160570 C10 C 0.650227970 0.911452810 0.060314790 C11 C 0.326278620 0.822271110 0.020647270 C12 C 0.193751570 0.867751330 -0.010671260 C13 C 0.674785100 0.829554750 0.227695230 C14 C 0.279950330 0.916225980 0.022798380 C15 C 0.646002770 0.873394060 0.193707260 C16 C 0.534659640 0.889117450 0.054931490 C17 C 0.478040700 0.814627440 -0.006540550 C18 C 0.473845380 0.776567820 0.126859230 C19 C 0.446188020 0.820033590 0.093692690 C20 C 0.588752810 0.781166330 0.194288700 C21 C 0.731494170 0.738750610 0.296350380 C22 C 0.825743920 0.791757530 0.332946430 C23 C 0.836011830 0.883838150 0.010184050 C24 C 0.741735150 0.830834900 -0.026421230 C25 C -0.396732100 0.952028680 -0.170126140 C26 C -0.302474470 1.005036160 -0.133531560 N1 N -0.116238360 1.003257640 -0.079072710 N2 N -0.282916780 0.909525090 -0.143790340 N3 N 0.787942950 0.832334690 0.294763760 N4 N 0.621290590 0.738598430 0.230050780 N5 N 0.796139610 0.906135070 0.036081830 N6 N 0.629465350 0.812402760 -0.028632710 O1 O 0.925646710 0.797276190 0.390993370 O2 O 0.752851510 0.700111720 0.323905500 O3 O 0.937621710 0.904331660 0.015735680 O4 O 0.764782880 0.807173250 -0.051373550 O5 O -0.558909080 0.948089620 -0.218475940 O6 O -0.386121710 1.045260790 -0.151397140 H1 H 0.552427680 0.949446970 0.108454830 H2 H 0.245048550 0.999180130 0.026453870 H3 H -0.060342920 0.827442110 -0.092125080 H4 H 0.717508690 0.948892830 0.086070840 H5 H 0.259377490 0.784646490 -0.005331280 H6 H 0.713257250 0.910672910 0.220030570 H7 H 0.412110610 0.777152880 -0.032506250 H8 H 0.407904810 0.738930510 0.101461970 H9 H 0.859253230 0.941050580 0.060060150 H10 H 0.568290060 0.777437800 -0.052911990 H11 H 0.560101410 0.703398260 0.206592610 H12 H 0.851024690 0.867018580 0.319555550 H13 H -0.056017850 1.038483890 -0.055468880 H14 H -0.346967630 0.874866250 -0.168432930 #END data_TH5_01939 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.7944 _cell_length_b 21.3 _cell_length_c 30.5789 _cell_angle_alpha 90.0 _cell_angle_beta 44.9367 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.102157250 0.738542070 0.315794440 C2 C 0.001798580 0.894206850 0.431761970 C3 C 0.223062300 0.763705640 0.203338170 C4 C 0.336572930 0.789917830 0.145681760 C5 C 0.161109580 0.820332650 0.349851300 C6 C 0.443247160 0.816929280 0.135953030 C7 C -0.104876400 0.867194650 0.441492550 C8 C 0.436520290 0.817758530 0.183870980 C9 C 0.170819520 0.692022460 0.325017610 C10 C -0.077989960 0.816412830 0.405064260 C11 C 0.299579870 0.788533080 0.297790090 C12 C 0.324113480 0.791786420 0.240632390 C13 C 0.210842240 0.592991910 0.347833420 C14 C 0.217247750 0.764724990 0.250378300 C15 C 0.137319830 0.629419590 0.341192370 C16 C 0.054242640 0.793272490 0.359598330 C17 C 0.135475730 0.870465960 0.385593530 C18 C 0.350767480 0.683470850 0.321731910 C19 C 0.277683590 0.719083040 0.315273620 C20 C 0.317509800 0.620003850 0.338109100 C21 C 0.363766490 0.519189340 0.361164570 C22 C 0.246913460 0.489599500 0.371819330 C23 C -0.274090380 0.942069900 0.526389580 C24 C -0.157228180 0.971664910 0.515726210 C25 C 0.571217730 0.844178580 0.027584530 C26 C 0.454354820 0.814593010 0.038243620 N1 N 0.347539280 0.790135070 0.096719160 N2 N 0.554180790 0.842460990 0.077873280 N3 N 0.181273590 0.529691630 0.364059280 N4 N 0.387901330 0.582018600 0.345224090 N5 N -0.236262490 0.892320340 0.487925890 N6 N -0.029621520 0.944643020 0.469080240 O1 O 0.215232480 0.435113480 0.385972000 O2 O 0.429452260 0.489352240 0.366429890 O3 O -0.390542100 0.961185980 0.565699940 O4 O -0.176315240 1.015442180 0.546147280 O5 O 0.670619280 0.867238230 -0.021405360 O6 O 0.456386820 0.813009560 -0.001863790 H1 H 0.019207950 0.717539120 0.323360890 H2 H 0.141036060 0.742909970 0.210386770 H3 H 0.519645430 0.838785370 0.175857930 H4 H -0.161301130 0.795844190 0.412972750 H5 H 0.382521850 0.809539020 0.290227620 H6 H 0.054931130 0.608053340 0.348825170 H7 H 0.217319290 0.891715270 0.378440330 H8 H 0.433522310 0.703925460 0.314310200 H9 H -0.314351030 0.873300950 0.495496500 H10 H 0.046360640 0.964639350 0.462593560 H11 H 0.465198750 0.600867390 0.338350180 H12 H 0.104503150 0.509530110 0.371237380 H13 H 0.271287000 0.770804670 0.103053580 H14 H 0.632002420 0.862135810 0.070153850 #END data_TH5_01940 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 19.2468 _cell_length_b 9.4103 _cell_length_c 15.003 _cell_angle_alpha 90.0 _cell_angle_beta 97.7375 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.747814630 0.118409660 0.173651210 C2 C 0.580313000 0.108414210 -0.047549070 C3 C 0.751979370 -0.084549610 0.292108630 C4 C 0.757059860 -0.230643850 0.309853140 C5 C 0.691257140 0.028277670 0.028968080 C6 C 0.762941210 -0.326677420 0.239832780 C7 C 0.574432260 0.204450870 0.022468620 C8 C 0.763746030 -0.276717630 0.151994530 C9 C 0.812757080 0.144607880 0.127458490 C10 C 0.627426800 0.212154860 0.096131270 C11 C 0.758698630 -0.059320430 0.044062540 C12 C 0.758703750 -0.132357850 0.135073230 C13 C 0.919433640 0.258933560 0.099242410 C14 C 0.752813200 -0.036150500 0.205220490 C15 C 0.862702700 0.249306210 0.148485590 C16 C 0.685365140 0.124485350 0.099113500 C17 C 0.639195260 0.019979010 -0.043981610 C18 C 0.874468290 0.057152100 0.008366670 C19 C 0.818648070 0.048404250 0.057309130 C20 C 0.925312880 0.162907290 0.029218130 C21 C 1.035550500 0.276245140 -0.003136290 C22 C 1.029108690 0.381441030 0.073570190 C23 C 0.459804750 0.291571610 -0.053136780 C24 C 0.466243820 0.186356550 -0.129835570 C25 C 0.767572460 -0.531654690 0.344404300 C26 C 0.761124010 -0.426454200 0.421107610 N1 N 0.756464700 -0.285040270 0.396188150 N2 N 0.767856400 -0.471071040 0.260549440 N3 N 0.971215940 0.362423720 0.117660580 N4 N 0.982603330 0.176409510 -0.017989300 N5 N 0.514956480 0.290376810 0.016123240 N6 N 0.526351040 0.104350200 -0.119514080 O1 O 1.071827530 0.473956740 0.093539970 O2 O 1.083642370 0.281105500 -0.047060520 O3 O 0.409911430 0.369493220 -0.053790640 O4 O 0.421711230 0.176608030 -0.194383730 O5 O 0.772035030 -0.658226380 0.357006560 O6 O 0.760206890 -0.465380530 0.497612680 H1 H 0.743240490 0.193085110 0.228095420 H2 H 0.747448380 -0.011103950 0.346794160 H3 H 0.768316900 -0.351953750 0.098273500 H4 H 0.622362170 0.286863430 0.149981540 H5 H 0.763268070 -0.133991520 -0.010385440 H6 H 0.858642600 0.324167920 0.202562500 H7 H 0.643237790 -0.053990780 -0.098538190 H8 H 0.879509800 -0.016654930 -0.045970340 H9 H 0.509977260 0.360262610 0.066176880 H10 H 0.529863270 0.035524650 -0.170581280 H11 H 0.987557940 0.107819800 -0.068739990 H12 H 0.967674480 0.432532510 0.168036430 H13 H 0.752234930 -0.216981820 0.447443560 H14 H 0.772129120 -0.541710300 0.210679800 #END data_TH5_01941 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.8467 _cell_length_b 21.4448 _cell_length_c 12.6168 _cell_angle_alpha 90.0 _cell_angle_beta 123.0365 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.493755190 0.026098140 0.349735720 C2 C 0.112099910 0.076579260 0.017173610 C3 C 0.551754370 -0.092080930 0.390539210 C4 C 0.572630420 -0.148323300 0.347132760 C5 C 0.342494190 0.042843640 0.122040920 C6 C 0.561142920 -0.150417870 0.230570970 C7 C 0.123587460 0.078676170 0.133734180 C8 C 0.528763340 -0.096272880 0.157292230 C9 C 0.592810720 0.069546550 0.344355300 C10 C 0.245514060 0.062714340 0.245008270 C11 C 0.472493430 0.022222130 0.134011980 C12 C 0.508318710 -0.040960480 0.200841920 C13 C 0.770331040 0.145299080 0.419570720 C14 C 0.519829680 -0.038861860 0.317615590 C15 C 0.686564350 0.108147940 0.439932530 C16 C 0.354001880 0.044942810 0.238811990 C17 C 0.222527010 0.058519620 0.011760040 C18 C 0.663569130 0.103962520 0.206685950 C19 C 0.581299630 0.067450200 0.227581210 C20 C 0.758838020 0.143208140 0.303006830 C21 C 0.941291960 0.221187610 0.375085710 C22 C 0.953878740 0.223479800 0.502774890 C23 C -0.113353100 0.113561920 0.031097070 C24 C -0.125941300 0.111259300 -0.096593700 C25 C 0.614991210 -0.263350580 0.255524020 C26 C 0.627564700 -0.261057010 0.383208370 N1 N 0.604999020 -0.203306280 0.416888380 N2 N 0.582743980 -0.207364400 0.191091660 N3 N 0.866481450 0.185009200 0.512698380 N4 N 0.844213930 0.180960430 0.286894610 N5 N 0.011170110 0.096905410 0.134680550 N6 N -0.011079410 0.092848790 -0.091111320 O1 O 1.034683770 0.256677390 0.588022400 O2 O 1.011626710 0.252467080 0.353962280 O3 O -0.206166300 0.128892020 0.039612770 O4 O -0.229246490 0.124663490 -0.194462200 O5 O 0.632176950 -0.310900030 0.214918690 O6 O 0.655212310 -0.306697020 0.448975710 H1 H 0.502685130 0.027728120 0.440369690 H2 H 0.560894250 -0.090962890 0.480908550 H3 H 0.520111420 -0.098398970 0.067196430 H4 H 0.253343760 0.064490910 0.334755160 H5 H 0.463553530 0.020594120 0.043373440 H6 H 0.696278480 0.110115310 0.530512620 H7 H 0.212574210 0.057054580 -0.078954260 H8 H 0.655487860 0.102693260 0.116798550 H9 H 0.017943030 0.098645600 0.218159290 H10 H -0.020899450 0.091555650 -0.175978370 H11 H 0.837095900 0.179950430 0.203221320 H12 H 0.875950550 0.187024700 0.597368950 H13 H 0.613624350 -0.202521350 0.501248640 H14 H 0.574794210 -0.209603830 0.107113310 #END data_TH5_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 11.1623 _cell_length_b 19.2034 _cell_length_c 19.1318 _cell_angle_alpha 90.0 _cell_angle_beta 138.7275 _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 0.566014780 0.061039600 0.860887040 C2 C 0.529594750 0.223127060 0.690086330 C3 C 0.327146370 0.061738510 0.856421800 C4 C 0.143681020 0.058668820 0.795186670 C5 C 0.431468640 0.115165600 0.698424770 C6 C 0.009140560 0.052306660 0.684742230 C7 C 0.664138620 0.229488500 0.800530000 C8 C 0.057924330 0.049009740 0.635417340 C9 C 0.586371670 -0.004974970 0.825860430 C10 C 0.682063310 0.178238830 0.860066570 C11 C 0.317019500 0.049265750 0.656485500 C12 C 0.239316340 0.052078600 0.696452260 C13 C 0.718609840 -0.113135470 0.846009510 C14 C 0.374100180 0.058450820 0.807096530 C15 C 0.719205550 -0.055415780 0.891078060 C16 C 0.566252690 0.121539230 0.809067820 C17 C 0.412831360 0.165508360 0.639058840 C18 C 0.450000480 -0.068143750 0.670076830 C19 C 0.451592170 -0.011347730 0.715216210 C20 C 0.584078180 -0.119495670 0.735565810 C21 C 0.714075390 -0.231285090 0.751165630 C22 C 0.861452900 -0.224316480 0.872152040 C23 C 0.771608920 0.341063560 0.797106260 C24 C 0.624208490 0.334098070 0.676116860 C25 C -0.234670370 0.052254820 0.667294320 C26 C -0.087286980 0.059229930 0.788281320 N1 N 0.088977830 0.061772050 0.840898280 N2 N -0.171646050 0.049448980 0.626952420 N3 N 0.849318400 -0.165450840 0.908113120 N4 N 0.588714050 -0.177770030 0.694166880 N5 N 0.777287360 0.287664360 0.847965690 N6 N 0.516668780 0.275338410 0.634022770 O1 O 0.979178090 -0.267447270 0.931167310 O2 O 0.709000340 -0.280227370 0.709386280 O3 O 0.874749190 0.389906070 0.843916810 O4 O 0.604530670 0.377141500 0.622126620 O5 O -0.394090160 0.049473120 0.611864400 O6 O -0.123917260 0.062266630 0.833649300 H1 H 0.670632580 0.065987550 0.946765540 H2 H 0.430235220 0.066662260 0.941863360 H3 H -0.047285560 0.044087240 0.549867100 H4 H 0.786662960 0.183661910 0.945523200 H5 H 0.212407000 0.044322360 0.570606710 H6 H 0.823957310 -0.050990180 0.976666920 H7 H 0.309136160 0.161079880 0.553524450 H8 H 0.346468890 -0.073564450 0.584674400 H9 H 0.875100230 0.292970880 0.927665730 H10 H 0.420153900 0.271459390 0.554211260 H11 H 0.492436420 -0.183081690 0.614545880 H12 H 0.947353470 -0.161572060 0.988002490 H13 H 0.184605380 0.066378550 0.920573880 H14 H -0.270330500 0.044858670 0.547118400 #END data_TH5_01943 loop_ _symmetry_equiv_pos_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 11.7488 _cell_length_b 20.0211 _cell_length_c 12.8614 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.423957540 0.007296610 0.534103420 C2 C 0.625505110 -0.171391700 0.562018270 C3 C 0.230258450 0.010556440 0.632173900 C4 C 0.172667040 0.007034540 0.727420490 C5 C 0.553395650 -0.067138420 0.627610150 C6 C 0.233818010 -0.002359340 0.819861240 C7 C 0.564358380 -0.161997350 0.469576580 C8 C 0.352623630 -0.008243180 0.817151710 C9 C 0.510077980 0.062958450 0.554816080 C10 C 0.497361210 -0.104723720 0.456338050 C11 C 0.537131610 -0.010089490 0.705184550 C12 C 0.408787750 -0.004712760 0.722811170 C13 C 0.612932870 0.164843830 0.523240800 C14 C 0.347526420 0.004699450 0.630203550 C15 C 0.530488460 0.118167230 0.492937810 C16 C 0.492136080 -0.057727730 0.535002470 C17 C 0.619723540 -0.123522120 0.641321390 C18 C 0.652862650 0.099367050 0.677907470 C19 C 0.571342970 0.053546650 0.647422070 C20 C 0.674089670 0.155448080 0.615677240 C21 C 0.782961350 0.260031920 0.587463020 C22 C 0.715969570 0.270323290 0.486200940 C23 C 0.635846070 -0.269013300 0.397629530 C24 C 0.702822600 -0.279307630 0.498901030 C25 C 0.056435410 -0.000412230 0.924393200 C26 C -0.010553800 0.009873060 0.823126830 N1 N 0.054584660 0.012627000 0.733765490 N2 N 0.173041460 -0.005571390 0.912835750 N3 N 0.636833900 0.221341100 0.463741560 N4 N 0.755306850 0.203138630 0.642803000 N5 N 0.572602410 -0.210901950 0.392769300 N6 N 0.691059670 -0.229097290 0.571837210 O1 O 0.731817910 0.317978950 0.430545730 O2 O 0.854606330 0.299119630 0.616179200 O3 O 0.638680640 -0.309094360 0.327552490 O4 O 0.761445780 -0.327968920 0.513201380 O5 O 0.009889380 -0.003726640 1.007915340 O6 O -0.112912080 0.015120840 0.822279000 H1 H 0.376410520 0.014600110 0.462222660 H2 H 0.182116410 0.017841240 0.561062440 H3 H 0.399154730 -0.015505600 0.889157940 H4 H 0.450356100 -0.097932930 0.384477340 H5 H 0.584682560 -0.017397420 0.777062060 H6 H 0.483619610 0.125909660 0.421236010 H7 H 0.667394770 -0.131273510 0.712577950 H8 H 0.700679120 0.092562090 0.749316980 H9 H 0.528927730 -0.204806340 0.325578430 H10 H 0.735690160 -0.236571590 0.638160990 H11 H 0.800147860 0.197030840 0.709347220 H12 H 0.593357880 0.228798750 0.396776300 H13 H 0.009264750 0.019415940 0.667653360 H14 H 0.216039360 -0.012341830 0.980234230 #END data_TH5_01944 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.5877 _cell_length_b 18.2851 _cell_length_c 12.7006 _cell_angle_alpha 90.0 _cell_angle_beta 121.2102 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.063011130 0.207754180 0.177176130 C2 C 0.009953460 0.428945270 0.136328940 C3 C 0.126869510 0.180191410 0.111250350 C4 C 0.173437580 0.194894490 0.127540490 C5 C 0.071634220 0.335719470 0.241150420 C6 C 0.204783690 0.246333490 0.215394190 C7 C -0.021393380 0.377506730 0.048478010 C8 C 0.189593940 0.283124720 0.287046700 C9 C 0.076548220 0.187821670 0.307906010 C10 C -0.005996110 0.304728880 0.057317110 C11 C 0.121023400 0.302953920 0.339768010 C12 C 0.143572210 0.268284800 0.270367090 C13 C 0.076963700 0.116525000 0.467608930 C14 C 0.112169850 0.216751730 0.182356320 C15 C 0.061080190 0.126752460 0.343148560 C16 C 0.040231290 0.284188200 0.153139160 C17 C 0.056731320 0.407661910 0.233116310 C18 C 0.123799980 0.229686410 0.518945320 C19 C 0.107949570 0.239354900 0.395918680 C20 C 0.108306860 0.167966020 0.555461850 C21 C 0.110206700 0.096879320 0.724191000 C22 C 0.075870170 0.040529240 0.627951270 C23 C -0.086444570 0.471191540 -0.063666650 C24 C -0.052103060 0.527542790 0.032565460 C25 C 0.269398050 0.226226940 0.162976700 C26 C 0.235057880 0.169881740 0.066729460 N1 N 0.190057190 0.159599090 0.058299530 N2 N 0.250778660 0.259244210 0.228482160 N3 N 0.062475090 0.055945870 0.508052970 N4 N 0.123190040 0.155596480 0.678236590 N5 N -0.067602510 0.401092170 -0.046238150 N6 N -0.006881350 0.500734030 0.123946650 O1 O 0.061732270 -0.013309000 0.655802560 O2 O 0.124681830 0.089980180 0.832222490 O3 O -0.126995050 0.487413100 -0.148319150 O4 O -0.064040070 0.590713830 0.028078220 O5 O 0.309759750 0.240397750 0.179670620 O6 O 0.246807420 0.137114710 0.003227370 H1 H 0.038636190 0.167757660 0.108863220 H2 H 0.102886830 0.140269670 0.042992440 H3 H 0.214140900 0.322844110 0.354800010 H4 H -0.030545490 0.265339930 -0.011174430 H5 H 0.145395440 0.342954480 0.408076790 H6 H 0.036818880 0.086603000 0.275875530 H7 H 0.080712290 0.447910370 0.300643290 H8 H 0.148064210 0.269179690 0.587687560 H9 H -0.090648050 0.364562930 -0.110368360 H10 H 0.015348400 0.538496790 0.186692340 H11 H 0.145828520 0.192269000 0.742737240 H12 H 0.039840710 0.018328590 0.445668110 H13 H 0.167824050 0.122316390 -0.005519280 H14 H 0.273820320 0.296246450 0.291556650 #END data_TH5_01945 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 14.1676 _cell_length_b 14.1719 _cell_length_c 14.1719 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.470525780 0.029436910 0.970591020 C2 C 0.568552490 0.090686810 0.689642720 C3 C 0.488541660 0.161230920 1.097223220 C4 C 0.466359770 0.253286480 1.125688260 C5 C 0.455310430 0.103452270 0.815462010 C6 C 0.409229510 0.310387760 1.068575090 C7 C 0.625681210 0.033583250 0.746753430 C8 C 0.374223930 0.275494290 0.982936080 C9 C 0.372586210 -0.012579650 0.953778010 C10 C 0.597203620 0.011413350 0.838809180 C11 C 0.364794470 0.135114930 0.864889590 C12 C 0.396465270 0.184558320 0.955376240 C13 C 0.246653630 -0.125722930 0.966400800 C14 C 0.453697230 0.127353180 1.012593590 C15 C 0.338721770 -0.097224360 0.988597400 C16 C 0.512543340 0.046247400 0.872676950 C17 C 0.482882920 0.125681100 0.724524500 C18 C 0.224405360 0.017030380 0.874304350 C19 C 0.315353310 0.044622890 0.896558650 C20 C 0.189525320 -0.068625640 0.909282540 C21 C 0.057041370 -0.182571830 0.919629470 C22 C 0.119624210 -0.245121080 0.982197270 C23 C 0.745073310 0.017734890 0.619726300 C24 C 0.682494370 0.080297630 0.557165790 C25 C 0.419631620 0.442879270 1.182464280 C26 C 0.482221870 0.380329420 1.245025880 N1 N 0.499638070 0.290893260 1.210292520 N2 N 0.388970550 0.401507120 1.099656290 N3 N 0.209064140 -0.210349550 0.999645020 N4 N 0.098399340 -0.099745010 0.888995290 N5 N 0.710321280 0.000326840 0.709159320 N6 N 0.599651590 0.110937030 0.598525370 O1 O 0.092114770 -0.319354330 1.013654780 O2 O -0.022611540 -0.204686700 0.898975190 O3 O 0.819308280 -0.013754630 0.592206000 O4 O 0.704598390 0.100940470 0.477529000 O5 O 0.399001600 0.522527040 1.204542250 O6 O 0.513746120 0.407867900 1.319221690 H1 H 0.514949480 -0.014964710 1.014998480 H2 H 0.532822520 0.117606860 1.141957050 H3 H 0.330059270 0.320277420 0.939244910 H4 H 0.641950770 -0.032847160 0.882440520 H5 H 0.320375470 0.179515360 0.820476260 H6 H 0.382365890 -0.141945110 1.032871570 H7 H 0.439178460 0.169823640 0.679732670 H8 H 0.179602910 0.060708350 0.830145630 H9 H 0.752322900 -0.040997390 0.749566710 H10 H 0.559146570 0.152092020 0.556452570 H11 H 0.056308890 -0.059261340 0.847836070 H12 H 0.249486620 -0.252334990 1.040970160 H13 H 0.540989720 0.250498050 1.252278800 H14 H 0.347802190 0.443578230 1.059162350 #END data_TH5_01946 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.7871 _cell_length_b 20.2573 _cell_length_c 16.5225 _cell_angle_alpha 90.0 _cell_angle_beta 65.1825 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.071589590 0.145845500 0.136303660 C2 C -0.302664790 0.093393270 0.359587040 C3 C 0.181601830 0.258907070 0.142898070 C4 C 0.237696590 0.299577490 0.187534650 C5 C -0.058519890 0.106213120 0.288574590 C6 C 0.246670930 0.277049660 0.265120140 C7 C -0.311639950 0.115918560 0.282001630 C8 C 0.199556140 0.213828860 0.298151570 C9 C 0.158368670 0.083488770 0.120896870 C10 C -0.193030860 0.133669760 0.207325320 C11 C 0.088196720 0.104152530 0.279892960 C12 C 0.144331320 0.174012060 0.253684680 C13 C 0.300092920 -0.006731630 0.038391710 C14 C 0.135343320 0.196580120 0.175957940 C15 C 0.224144430 0.050027240 0.041196600 C16 C -0.067511210 0.128780680 0.210849570 C17 C -0.175070780 0.088593180 0.362580270 C18 C 0.242091160 0.004943570 0.196448060 C19 C 0.167355570 0.060918440 0.198623180 C20 C 0.309060040 -0.029262420 0.115977750 C21 C 0.455576780 -0.123308180 0.034563520 C22 C 0.445749610 -0.098628010 -0.050427970 C23 C -0.563718350 0.103744300 0.351562270 C24 C -0.553887600 0.079074150 0.436558100 C25 C 0.352556680 0.382170490 0.280699130 C26 C 0.342715510 0.406850780 0.195711120 N1 N 0.285803290 0.362805530 0.157069010 N2 N 0.303185870 0.319166940 0.307363410 N3 N 0.368345630 -0.042290170 -0.040180850 N4 N 0.385711760 -0.085937070 0.110115970 N5 N -0.440666070 0.119908720 0.281990680 N6 N -0.423279120 0.076268710 0.432281130 O1 O 0.501974650 -0.126738710 -0.120977350 O2 O 0.520008440 -0.171973150 0.034817770 O3 O -0.671721210 0.108542310 0.346403910 O4 O -0.653701140 0.063326580 0.502215660 O5 O 0.400165420 0.415746370 0.321020400 O6 O 0.382112360 0.460991320 0.165230780 H1 H 0.064608380 0.163361430 0.075975900 H2 H 0.175129850 0.276819340 0.082890090 H3 H 0.206972240 0.196865150 0.358264950 H4 H -0.201103920 0.151049890 0.147594020 H5 H 0.095167120 0.086635530 0.340223660 H6 H 0.217855280 0.067053310 -0.019243730 H7 H -0.169247670 0.071094030 0.422966450 H8 H 0.249683140 -0.012913450 0.256128520 H9 H -0.448762140 0.136087220 0.226432370 H10 H -0.418412210 0.059919510 0.488779260 H11 H 0.393132240 -0.102803480 0.165595110 H12 H 0.362800890 -0.026620560 -0.096754120 H13 H 0.279981920 0.379760240 0.101126050 H14 H 0.310341200 0.303583420 0.363468430 #END data_TH5_01947 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 17.2928 _cell_length_b 12.1714 _cell_length_c 37.1825 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.051045600 0.375176130 0.121067500 C2 C 0.210254080 0.333927870 0.209053120 C3 C 0.020734250 0.203453160 0.081807160 C4 C -0.008169630 0.096007580 0.080240140 C5 C 0.084998320 0.313977110 0.181686550 C6 C -0.035763930 0.044944480 0.111501510 C7 C 0.237848060 0.384994110 0.177792690 C8 C -0.034480990 0.101272170 0.144362680 C9 C -0.016436070 0.436923890 0.138289350 C10 C 0.188515140 0.400515620 0.148331660 C11 C -0.000022820 0.280673230 0.178923750 C12 C -0.005852610 0.207293920 0.145668960 C13 C -0.111722540 0.579405150 0.145074520 C14 C 0.021790120 0.258450100 0.114350940 C15 C -0.049877510 0.533093420 0.126020240 C16 C 0.112642510 0.365133220 0.150369240 C17 C 0.133296740 0.298329580 0.210886990 C18 C -0.105089620 0.430923060 0.188577170 C19 C -0.044078780 0.385771090 0.169608060 C20 C -0.139313670 0.528347160 0.176337180 C21 C -0.238828490 0.672814800 0.184791900 C22 C -0.208601770 0.728748770 0.150545710 C23 C 0.368246710 0.407971190 0.204541660 C24 C 0.338020190 0.352020210 0.238785500 C25 C -0.067915560 -0.124899590 0.077805820 C26 C -0.037681270 -0.068964890 0.043560740 N1 N -0.010536560 0.036901990 0.048138660 N2 N -0.063989240 -0.062015370 0.108696120 N3 N -0.147497880 0.676198530 0.133880200 N4 N -0.200943980 0.577293520 0.194441450 N5 N 0.314804940 0.419097940 0.177151290 N6 N 0.261350030 0.320184710 0.237708040 O1 O -0.236556820 0.812711030 0.139156310 O2 O -0.291974230 0.710167290 0.201929580 O3 O 0.434134650 0.439771660 0.201939670 O4 O 0.378727880 0.337194120 0.264711300 O5 O -0.093221900 -0.217336110 0.077543670 O6 O -0.037790950 -0.114804170 0.014768390 H1 H 0.072503490 0.414883020 0.096760100 H2 H 0.041955070 0.242235210 0.057450230 H3 H -0.055978360 0.060994840 0.168405110 H4 H 0.210453720 0.440134950 0.124258310 H5 H -0.021475270 0.240968000 0.203232480 H6 H -0.028957470 0.573274110 0.101850610 H7 H 0.112512110 0.258894730 0.235212990 H8 H -0.126885810 0.392055380 0.212809320 H9 H 0.335559210 0.456110940 0.154758860 H10 H 0.242251980 0.283436360 0.260463010 H11 H -0.221502480 0.541364810 0.217061100 H12 H -0.128200940 0.714018270 0.111350680 H13 H 0.009202640 0.072693690 0.025338600 H14 H -0.084112030 -0.099968700 0.131044620 #END data_TH5_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 13.4429 _cell_length_b 17.8166 _cell_length_c 22.8146 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.583042870 0.804500690 0.488136170 C2 C 0.481673850 0.757821120 0.663386790 C3 C 0.697748880 0.705517280 0.438421240 C4 C 0.709751660 0.631527750 0.418835030 C5 C 0.475884960 0.740507830 0.558879390 C6 C 0.632261180 0.579581960 0.425541450 C7 C 0.559161180 0.809768510 0.656680860 C8 C 0.542688320 0.601570690 0.451842640 C9 C 0.487839050 0.828062440 0.456453090 C10 C 0.595065400 0.827062620 0.600625190 C11 C 0.439629610 0.708363970 0.500548640 C12 C 0.531470550 0.674706040 0.471051630 C13 C 0.381311180 0.905942820 0.397481340 C14 C 0.609100380 0.726746140 0.464332010 C15 C 0.473777310 0.892647430 0.423862700 C16 C 0.553514000 0.792547730 0.552161300 C17 C 0.440004600 0.723112370 0.614044400 C18 C 0.318712830 0.788707610 0.437287200 C19 C 0.410206780 0.776024270 0.463173250 C20 C 0.303818390 0.854000220 0.404190850 C21 C 0.190390410 0.931841040 0.343713370 C22 C 0.275279370 0.988743250 0.336365150 C23 C 0.568739920 0.830058600 0.764090790 C24 C 0.483860570 0.773146290 0.771437440 C25 C 0.732394940 0.478995900 0.378974020 C26 C 0.817285660 0.535899110 0.371631670 N1 N 0.797560610 0.607207810 0.392434320 N2 N 0.647452180 0.506581140 0.405426340 N3 N 0.363194400 0.970123100 0.364184170 N4 N 0.213078050 0.869503680 0.377183460 N5 N 0.598393410 0.842936630 0.706973660 N6 N 0.448284330 0.742312720 0.719963620 O1 O 0.265328810 1.045613510 0.308201560 O2 O 0.109724260 0.941299080 0.321663140 O3 O 0.606517110 0.861127370 0.805512930 O4 O 0.450930790 0.756792860 0.818980550 O5 O 0.739916200 0.414776610 0.362687180 O6 O 0.895536340 0.519086010 0.349233110 H1 H 0.643296370 0.844893300 0.482922750 H2 H 0.758197100 0.745291390 0.433018620 H3 H 0.483167380 0.560920220 0.456825550 H4 H 0.655078040 0.867353400 0.595915730 H5 H 0.379375830 0.667972570 0.505766690 H6 H 0.533275190 0.933215510 0.418397290 H7 H 0.380043900 0.682981310 0.619717060 H8 H 0.258234430 0.748857490 0.442210440 H9 H 0.654384610 0.880566560 0.702822390 H10 H 0.392367850 0.704911970 0.725497270 H11 H 0.156413580 0.832509010 0.381635240 H12 H 0.418446670 1.008151810 0.358951820 H13 H 0.854192040 0.644085620 0.387297890 H14 H 0.592163620 0.468437220 0.409969200 #END data_TH5_01949 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 33.6172 _cell_length_b 16.6891 _cell_length_c 71.6222 _cell_angle_alpha 90.0 _cell_angle_beta 9.6497 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.257063860 0.298962160 0.075309250 C2 C -0.312257050 0.127344070 0.335975700 C3 C 0.273439900 0.392258800 0.096823180 C4 C 0.291407660 0.398713650 0.107964050 C5 C 0.064266120 0.173330050 0.173391590 C6 C 0.310770170 0.329520790 0.109995690 C7 C -0.331617500 0.196534630 0.333942640 C8 C 0.312177740 0.253800900 0.100892120 C9 C 0.476022980 0.248840070 -0.030735530 C10 C -0.151464740 0.254387910 0.250945620 C11 C 0.292895910 0.170905200 0.079070260 C12 C 0.294356370 0.247973840 0.089927970 C13 C 0.836030250 0.213315830 -0.213358070 C14 C 0.274963740 0.317291870 0.087890370 C15 C 0.644820090 0.265829920 -0.122289170 C16 C 0.044868550 0.242646660 0.171356190 C17 C -0.112720740 0.115930340 0.255012740 C18 C 0.683554170 0.127368690 -0.118220420 C19 C 0.495417080 0.179520320 -0.028699140 C20 C 0.855385510 0.144120250 -0.211324070 C21 C 1.227387860 0.104269620 -0.399474540 C22 C 1.206180360 0.180068950 -0.401700980 C23 C -0.720613620 0.152362770 0.501422270 C24 C -0.699415230 0.076569630 0.503655610 C25 C 0.328554160 0.410209480 0.130816150 C26 C 0.307324130 0.486007300 0.128599490 N1 N 0.290706910 0.472794980 0.117286480 N2 N 0.328210430 0.338759380 0.121224170 N3 N 1.011010640 0.227608920 -0.307680330 N4 N 1.048499280 0.093565000 -0.303738160 N5 N -0.533187170 0.205411790 0.416116320 N6 N -0.495673940 0.071377230 0.420048970 O1 O 1.350567770 0.196549920 -0.480358190 O2 O 1.389464970 0.057609260 -0.476284570 O3 O -0.889669830 0.164327880 0.569678180 O4 O -0.850823280 0.025394230 0.573779900 O5 O 0.344291670 0.413314580 0.140328370 O6 O 0.305349570 0.552262080 0.136276420 H1 H 0.242004790 0.352763400 0.073730670 H2 H 0.258534590 0.446196510 0.095339240 H3 H 0.327237130 0.200613740 0.102559610 H4 H -0.168190480 0.307738370 0.250123160 H5 H 0.307939020 0.117101590 0.080655580 H6 H 0.631494210 0.319231700 -0.124704430 H7 H -0.099463890 0.062155020 0.257332980 H8 H 0.700192030 0.073639810 -0.117485650 H9 H -0.549654150 0.255070390 0.415720930 H10 H -0.484185640 0.021109010 0.422594060 H11 H 1.064869220 0.043363420 -0.303482360 H12 H 0.999409710 0.277339230 -0.310355960 H13 H 0.276797050 0.523300850 0.115969510 H14 H 0.342293130 0.289333700 0.122828490 #END data_TH5_01950 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 16.5741 _cell_length_b 12.9155 _cell_length_c 13.6032 _cell_angle_alpha 36.6246 _cell_angle_beta 83.1264 _cell_angle_gamma 65.6082 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.328896380 0.283634850 0.499743240 C2 C 0.451519680 0.650391510 0.247481050 C3 C 0.211385370 0.301623950 0.636771820 C4 C 0.125319970 0.423083390 0.608772420 C5 C 0.321627460 0.609045960 0.252158970 C6 C 0.066940030 0.634190570 0.437152790 C7 C 0.509900870 0.439285460 0.419096330 C8 C 0.094565870 0.724059840 0.293354710 C9 C 0.294125000 0.330593370 0.362504490 C10 C 0.473653000 0.312674340 0.507436580 C11 C 0.220852670 0.674334920 0.182123410 C12 C 0.179625340 0.603058070 0.322173510 C13 C 0.277021270 0.257926710 0.252335090 C14 C 0.238109820 0.391568530 0.494102690 C15 C 0.314837310 0.189002440 0.393707570 C16 C 0.380113230 0.397559050 0.424086260 C17 C 0.356827690 0.735116300 0.164016980 C18 C 0.198026450 0.611431820 0.050287900 C19 C 0.235642280 0.542082480 0.190572430 C20 C 0.218647060 0.469032720 0.080713050 C21 C 0.198275950 0.404010460 -0.040872970 C22 C 0.262225250 0.172752970 0.147130260 C23 C 0.646531300 0.472016010 0.422290170 C24 C 0.582573290 0.703280830 0.234296430 C25 C -0.052039080 0.676566190 0.547330660 C26 C 0.011917900 0.445309130 0.735336140 N1 N 0.095041580 0.340184360 0.747897650 N2 N -0.018047720 0.749127980 0.415448510 N3 N 0.295656230 0.121758540 0.276506540 N4 N 0.182579570 0.530703170 -0.055952760 N5 N 0.603639450 0.361605260 0.497038730 N6 N 0.490550300 0.770542380 0.164591010 O1 O 0.281605580 0.045412780 0.178618230 O2 O 0.164365880 0.469331620 -0.166004200 O3 O 0.728443440 0.393350970 0.498528730 O4 O 0.611196090 0.817292860 0.153921350 O5 O -0.126645540 0.786248220 0.517899330 O6 O -0.009398710 0.362325960 0.862542770 H1 H 0.374293100 0.119483980 0.633188660 H2 H 0.256057170 0.138347740 0.770150880 H3 H 0.048855140 0.887624130 0.161032840 H4 H 0.519443790 0.149446940 0.640266480 H5 H 0.175461980 0.838487380 0.048677190 H6 H 0.359946940 0.025247640 0.526055540 H7 H 0.312233860 0.898726310 0.031141660 H8 H 0.152761100 0.774515970 -0.083073460 H9 H 0.646659160 0.209431180 0.620933070 H10 H 0.449248480 0.923265400 0.040631740 H11 H 0.140308670 0.682666860 -0.180614360 H12 H 0.337703170 -0.031170780 0.399708520 H13 H 0.136459520 0.187950700 0.872595750 H14 H -0.060952070 0.901784160 0.292279920 #END data_TH5_01951 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 10.4009 _cell_length_b 12.743 _cell_length_c 26.864 _cell_angle_alpha 114.3535 _cell_angle_beta 64.8314 _cell_angle_gamma 61.7846 _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 0.728002300 0.753601670 0.793651630 C2 C 0.278026330 0.810335120 0.958200900 C3 C 1.114410970 0.562730530 0.735220650 C4 C 1.324396980 0.391809000 0.687099680 C5 C 0.611924380 0.636901540 0.819320400 C6 C 1.380006750 0.238872470 0.648111540 C7 C 0.222410720 0.963273430 0.997189140 C8 C 1.225686070 0.256699160 0.657205820 C9 C 0.735512100 0.696832900 0.729055920 C10 C 0.362913470 0.952442740 0.946694310 C11 C 0.830917310 0.470560840 0.721496620 C12 C 1.018806950 0.425898900 0.704813910 C13 C 0.708016660 0.710638710 0.646954310 C14 C 0.963098750 0.579110790 0.743871050 C15 C 0.694077780 0.780151790 0.707848270 C16 C 0.556211820 0.790114460 0.858379090 C17 C 0.474202210 0.646400760 0.868675260 C18 C 0.805328790 0.474135810 0.629838470 C19 C 0.791214010 0.543623990 0.689999290 C20 C 0.763610220 0.557711220 0.607970400 C21 C 0.737897300 0.564770750 0.521511270 C22 C 0.676988810 0.732300500 0.564218780 C23 C -0.124397850 1.149218840 1.142168160 C24 C -0.063460830 0.981672620 1.099458320 C25 C 1.754997790 0.038664100 0.587789860 C26 C 1.694071030 0.206204670 0.630505680 N1 N 1.483022810 0.367785500 0.676368920 N2 N 1.590745870 0.071527260 0.600844780 N3 N 0.667884290 0.789425450 0.623263510 N4 N 0.775568780 0.493186140 0.547748340 N5 N 0.025664710 1.123535730 1.086445560 N6 N 0.133387930 0.827280140 1.010919660 O1 O 0.639894360 0.808019310 0.547078720 O2 O 0.751586160 0.500898880 0.468780370 O3 O -0.291903000 1.292785360 1.219053650 O4 O -0.180181220 0.985643330 1.140761740 O5 O 1.934092640 -0.110768060 0.545876880 O6 O 1.822395300 0.196362200 0.624188240 H1 H 0.684755530 0.872523970 0.823969390 H2 H 1.073029070 0.680256380 0.765138120 H3 H 1.270396420 0.137448820 0.626764940 H4 H 0.318326900 1.071630460 0.977515620 H5 H 0.874148170 0.351646800 0.691184990 H6 H 0.650915340 0.898598820 0.737648330 H7 H 0.515710540 0.528810810 0.839133530 H8 H 0.848234060 0.355819020 0.599283930 H9 H -0.016712050 1.235127660 1.115518700 H10 H 0.171346990 0.717981370 0.983682990 H11 H 0.815543200 0.382838680 0.519049550 H12 H 0.627538700 0.899960780 0.650876000 H13 H 1.445244630 0.476992930 0.704158320 H14 H 1.633297090 -0.040153070 0.572316320 #END data_TH5_01952 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.8968 _cell_length_b 7.4634 _cell_length_c 32.6478 _cell_angle_alpha 90.0 _cell_angle_beta 126.4292 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.191677750 0.316812390 0.102317300 C2 C 0.281076140 -0.052019370 0.073850850 C3 C 0.108300670 0.488048910 0.024583600 C4 C 0.056316670 0.478412830 -0.022926690 C5 C 0.202666730 0.030246120 0.072892900 C6 C 0.031854080 0.311303460 -0.043935430 C7 C 0.305539850 0.115085430 0.094861090 C8 C 0.059350650 0.153655810 -0.017456660 C9 C 0.181556330 0.208194820 0.135801490 C10 C 0.278258780 0.240288050 0.104902830 C11 C 0.146405100 0.007539170 0.063436210 C12 C 0.110645830 0.164384290 0.029412020 C13 C 0.181993300 0.143645970 0.208224680 C14 C 0.135152110 0.331795900 0.050459200 C15 C 0.194004570 0.259760080 0.182210970 C16 C 0.227173900 0.197654790 0.093939950 C17 C 0.229305330 -0.094105670 0.062860450 C18 C 0.145060110 -0.074638030 0.140175420 C19 C 0.157051390 0.040780010 0.114755880 C20 C 0.157534430 -0.023468110 0.187218100 C21 C 0.156834150 -0.097815080 0.260883150 C22 C 0.183629650 0.085248590 0.283895830 C23 C 0.387513880 0.038092980 0.096842430 C24 C 0.360712140 -0.144960100 0.073821840 C25 C -0.050545010 0.454610820 -0.120570260 C26 C -0.023745070 0.637672260 -0.097557740 N1 N 0.027487270 0.631751720 -0.050595220 N2 N -0.019899850 0.308038930 -0.091292650 N3 N 0.193688730 0.189027220 0.255104810 N4 N 0.146310130 -0.134700930 0.214412660 N5 N 0.357079810 0.151248000 0.105185470 N6 N 0.309692770 -0.172462030 0.064490070 O1 O 0.194986460 0.134094680 0.324314870 O2 O 0.145858420 -0.201466810 0.282125700 O3 O 0.432047610 0.079252990 0.106841870 O4 O 0.382913250 -0.256297880 0.064636360 O5 O -0.095243450 0.440818390 -0.161392660 O6 O -0.046112850 0.776394620 -0.119209920 H1 H 0.210700550 0.446749820 0.118653800 H2 H 0.126873720 0.618084890 0.040509650 H3 H 0.040051380 0.024971710 -0.034058180 H4 H 0.297556730 0.369268710 0.121169810 H5 H 0.127386000 -0.122402470 0.047100110 H6 H 0.212940580 0.388828360 0.198805910 H7 H 0.210730120 -0.223846760 0.046602610 H8 H 0.126129130 -0.204300330 0.124247750 H9 H 0.375265770 0.271372010 0.120366110 H10 H 0.292544020 -0.293677140 0.049322530 H11 H 0.128648080 -0.255803020 0.199722180 H12 H 0.211358200 0.309273470 0.270756300 H13 H 0.044633900 0.753398480 -0.035914010 H14 H -0.038087140 0.188337870 -0.106951420 #END data_TH5_01953 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 12.1216 _cell_length_b 12.6492 _cell_length_c 41.0356 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.338031390 0.587464180 0.400862840 C2 C 0.361379640 0.473644840 0.302229890 C3 C 0.370764650 0.451746290 0.447545260 C4 C 0.442651680 0.379646240 0.462415850 C5 C 0.441807490 0.530656740 0.352854020 C6 C 0.548383440 0.363236380 0.449534840 C7 C 0.255648510 0.490057820 0.315110100 C8 C 0.582337380 0.418906830 0.421769270 C9 C 0.407905130 0.688045860 0.400279950 C10 C 0.243231530 0.527025120 0.347089780 C11 C 0.533710470 0.557094100 0.377023310 C12 C 0.510862850 0.489915200 0.407244470 C13 C 0.450691780 0.871764090 0.408606120 C14 C 0.404940780 0.506356270 0.420149160 C15 C 0.376245840 0.787331150 0.410849610 C16 C 0.335885330 0.547097010 0.365757850 C17 C 0.454809150 0.494183390 0.321315000 C18 C 0.587813420 0.754498970 0.385071200 C19 C 0.513826980 0.671607820 0.387374540 C20 C 0.556420560 0.855356820 0.395723100 C21 C 0.605476140 1.043955910 0.403705980 C22 C 0.489653400 1.061930170 0.417817690 C23 C 0.167796460 0.432081390 0.263527820 C24 C 0.283622190 0.414092040 0.249418840 C25 C 0.592191100 0.231834760 0.492493860 C26 C 0.476362660 0.249805030 0.506602950 N1 N 0.412336190 0.322551800 0.490064830 N2 N 0.617152200 0.290761870 0.465112400 N3 N 0.422976450 0.973388020 0.418905640 N4 N 0.627787620 0.941605260 0.393948100 N5 N 0.165034890 0.468591400 0.295256680 N6 N 0.369849960 0.436806190 0.270305010 O1 O 0.459578090 1.147618670 0.427244840 O2 O 0.671899990 1.114665420 0.401381930 O3 O 0.085356630 0.415324980 0.247850920 O4 O 0.297679920 0.382335910 0.221988870 O5 O 0.656435280 0.170392610 0.504603230 O6 O 0.444101720 0.203326570 0.530465170 H1 H 0.255816340 0.600224710 0.410877930 H2 H 0.289091550 0.463868620 0.457711720 H3 H 0.664357400 0.405618470 0.411992430 H4 H 0.161013510 0.539464370 0.356827590 H5 H 0.615921950 0.544331800 0.367005870 H6 H 0.294596600 0.800878040 0.420860870 H7 H 0.536286870 0.481219600 0.311110380 H8 H 0.669855050 0.742643850 0.375136220 H9 H 0.088151140 0.480071080 0.304222390 H10 H 0.445671120 0.424573580 0.260669360 H11 H 0.704422900 0.930973970 0.384701590 H12 H 0.346906200 0.986455650 0.428261870 H13 H 0.336227280 0.333550130 0.499643920 H14 H 0.693752540 0.278068260 0.456090510 #END data_TH5_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 18.1064 _cell_length_b 16.9481 _cell_length_c 39.8351 _cell_angle_alpha 90.0 _cell_angle_beta 143.3574 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.295528630 0.774257300 0.829772080 C2 C 0.093428230 0.991316750 0.743972590 C3 C 0.517238590 0.767459650 0.885266910 C4 C 0.637575890 0.798221740 0.928536110 C5 C 0.249382620 0.911410140 0.827320390 C6 C 0.669202420 0.861563170 0.961011140 C7 C 0.061798140 0.927975530 0.711497130 C8 C 0.580523910 0.894210190 0.950249840 C9 C 0.278875080 0.755437700 0.860954370 C10 C 0.124591300 0.855950650 0.737253860 C11 C 0.354058920 0.891484950 0.889873560 C12 C 0.461969870 0.863491650 0.907462380 C13 C 0.227493750 0.677419770 0.890695410 C14 C 0.430286910 0.800034680 0.874929400 C15 C 0.237589810 0.685084700 0.859460320 C16 C 0.217697650 0.847954890 0.794786530 C17 C 0.187883950 0.982701850 0.802239970 C18 C 0.300861550 0.811834370 0.924438890 C19 C 0.310554270 0.818894460 0.893486640 C20 C 0.259111600 0.740762360 0.923167320 C21 C 0.207643280 0.663305930 0.955348180 C22 C 0.173003040 0.593917800 0.919774970 C23 C -0.100456560 1.007372100 0.624061700 C24 C -0.065798900 1.076763240 0.659638470 C25 C 0.884341370 0.862674220 1.017776520 C26 C 0.849692770 0.793290160 0.982198340 N1 N 0.728718150 0.767591470 0.940707570 N2 N 0.789983080 0.890293220 1.003615590 N3 N 0.186394660 0.607822060 0.890670480 N4 N 0.247638760 0.730527410 0.953571750 N5 N -0.032742660 0.939179600 0.653681840 N6 N 0.028521380 1.061877750 0.716590300 O1 O 0.136692870 0.531783320 0.917603240 O2 O 0.200213160 0.658974540 0.982820460 O3 O -0.181277650 1.012495440 0.573777700 O4 O -0.117734960 1.139701070 0.638995610 O5 O 0.986975750 0.890802480 1.055386040 O6 O 0.923456620 0.763617200 0.990162560 H1 H 0.270933500 0.725005500 0.804519200 H2 H 0.493711380 0.718416450 0.860375590 H3 H 0.605960500 0.943235570 0.975635070 H4 H 0.099390540 0.807286660 0.711730570 H5 H 0.378646420 0.940740130 0.915122650 H6 H 0.212877400 0.635691110 0.834460230 H7 H 0.211646750 1.032102610 0.826995310 H8 H 0.325098830 0.860509630 0.949711790 H9 H -0.056619430 0.893966560 0.629678480 H10 H 0.050334470 1.108148180 0.739491450 H11 H 0.270136030 0.775750350 0.977220000 H12 H 0.163212730 0.561564830 0.867414970 H13 H 0.707248310 0.721846130 0.917605880 H14 H 0.814195730 0.936023430 1.027421050 #END data_TH5_01955 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.904 _cell_length_b 32.777 _cell_length_c 12.509 _cell_angle_alpha 90.0 _cell_angle_beta 119.5142 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.748442030 0.867445660 0.703231070 C2 C 0.575670240 0.756011550 0.509432880 C3 C 0.801514300 0.872486670 0.931058290 C4 C 0.869503370 0.856658210 1.050440940 C5 C 0.757329150 0.795758000 0.653750370 C6 C 0.950263900 0.822721880 1.074954940 C7 C 0.494910340 0.789947740 0.484915070 C8 C 0.963116630 0.804577800 0.980111440 C9 C 0.856989620 0.874976810 0.673727060 C10 C 0.546047380 0.826990950 0.545403970 C11 C 0.897905690 0.804638810 0.748598130 C12 C 0.895659470 0.820393990 0.862549790 C13 C 0.983920880 0.912417090 0.605544180 C14 C 0.814755000 0.854392180 0.837992040 C15 C 0.879533640 0.910508570 0.627668900 C16 C 0.676422960 0.829755320 0.629190680 C17 C 0.707655670 0.759081720 0.594464160 C18 C 1.041129800 0.842600120 0.676708390 C19 C 0.937893930 0.840978680 0.698280860 C20 C 1.064676250 0.878480160 0.630049590 C21 C 1.199300550 0.915485440 0.560929770 C22 C 1.110833700 0.952661430 0.534080970 C23 C 0.303884310 0.750568500 0.334986810 C24 C 0.392352600 0.713391130 0.361853800 C25 C 1.010446620 0.823461900 1.295082570 C26 C 0.921968430 0.860635880 1.268226210 N1 N 0.859604210 0.873731160 1.147558310 N2 N 1.016046540 0.807991490 1.195045490 N3 N 1.010939090 0.947476620 0.559191050 N4 N 1.167371400 0.881735030 0.606657410 N5 N 0.364228910 0.785511980 0.399653220 N6 N 0.520673340 0.719774120 0.447139230 O1 O 1.127977330 0.984095710 0.493867870 O2 O 1.290159610 0.915950570 0.543105310 O3 O 0.189749350 0.749127620 0.262359690 O4 O 0.351920550 0.680975490 0.311621940 O5 O 1.070534080 0.808943630 1.396673620 O6 O 0.908331090 0.877086090 1.347439680 H1 H 0.685642890 0.893833230 0.684166490 H2 H 0.739252030 0.898768340 0.913060410 H3 H 1.025883660 0.778317560 1.000066180 H4 H 0.482692640 0.853077730 0.525762730 H5 H 0.960696880 0.778249540 0.767655550 H6 H 0.817604030 0.936952010 0.608384960 H7 H 0.769337130 0.732628430 0.612774540 H8 H 1.104226030 0.816501410 0.695362610 H9 H 0.304708840 0.809755860 0.380989100 H10 H 0.577791820 0.695004240 0.463893430 H11 H 1.226532410 0.857477090 0.623907090 H12 H 0.953457860 0.972230920 0.541034100 H13 H 0.801631680 0.898249020 1.131260290 H14 H 1.074725440 0.783499350 1.214156590 #END data_TH5_01956 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 12.1976 _cell_length_b 19.5591 _cell_length_c 12.3725 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.831748930 0.963856610 0.821922840 C2 C 0.924350270 0.795961310 1.027589890 C3 C 0.986150270 1.046657810 0.759081870 C4 C 1.085520020 1.055060230 0.703829430 C5 C 0.911909280 0.851098570 0.854241170 C6 C 1.136583610 0.998646380 0.655359560 C7 C 0.873283720 0.852373240 1.076059680 C8 C 1.088332700 0.933770960 0.662094310 C9 C 0.760420450 0.929672520 0.735904800 C10 C 0.841429050 0.908438570 1.012935330 C11 C 0.926252970 0.859449950 0.732220030 C12 C 0.990251740 0.925932750 0.716786100 C13 C 0.601575140 0.912121080 0.624076130 C14 C 0.939094750 0.982448840 0.765341700 C15 C 0.656137720 0.949182310 0.704700840 C16 C 0.860752820 0.907613280 0.902798700 C17 C 0.943615750 0.795552360 0.915942690 C18 C 0.758310640 0.836292280 0.607719020 C19 C 0.811574250 0.873154960 0.687349630 C20 C 0.652634650 0.855704510 0.575611280 C21 C 0.491297810 0.834977630 0.458065440 C22 C 0.435362790 0.896778090 0.511159380 C23 C 0.883695580 0.798172220 1.257010010 C24 C 0.939646930 0.736376950 1.203914130 C25 C 1.289922240 1.070848870 0.589713610 C26 C 1.233988270 1.132647080 0.642818010 N1 N 1.136438070 1.118642400 0.695124330 N2 N 1.235356580 1.009361240 0.601233140 N3 N 0.496414710 0.929609170 0.589633870 N4 N 0.595323260 0.820320120 0.495753190 N5 N 0.855740800 0.850589840 1.187377170 N6 N 0.954654620 0.741309890 1.093483570 O1 O 0.344435040 0.915072600 0.485696780 O2 O 0.446978010 0.801793310 0.388356830 O3 O 0.865681640 0.800418130 1.352887040 O4 O 0.968259770 0.687143290 1.255557090 O5 O 1.375547600 1.076027360 0.541467400 O6 O 1.273018670 1.189310750 0.638824570 H1 H 0.792042090 1.007721280 0.859613660 H2 H 0.947293620 1.090662910 0.796316750 H3 H 1.128536920 0.890435250 0.624292190 H4 H 0.801958730 0.951854530 1.051255460 H5 H 0.965959600 0.815582580 0.694536820 H6 H 0.615880520 0.992774390 0.741703400 H7 H 0.983200130 0.751627410 0.879219610 H8 H 0.797104410 0.792538430 0.569688610 H9 H 0.818941880 0.890960450 1.223524920 H10 H 0.991617350 0.700208860 1.059628010 H11 H 0.631143810 0.779465790 0.460010250 H12 H 0.458486610 0.970230350 0.623896880 H13 H 1.100542240 1.159860340 0.729732590 H14 H 1.273204530 0.969104820 0.565826980 #END data_TH5_01957 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.6986 _cell_length_b 9.3426 _cell_length_c 40.524 _cell_angle_alpha 90.0 _cell_angle_beta 77.7891 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.270114390 0.861211070 0.413394200 C2 C 0.240600440 0.874017540 0.311929450 C3 C 0.334390040 1.065406990 0.431678360 C4 C 0.341319450 1.212456540 0.436507600 C5 C 0.220483730 0.953016930 0.369723890 C6 C 0.298274340 1.309196580 0.429612070 C7 C 0.283643680 0.777274400 0.318824890 C8 C 0.248255980 1.258988720 0.417879130 C9 C 0.207034260 0.833948220 0.434681330 C10 C 0.295066110 0.768643080 0.351421160 C11 C 0.190450040 1.040248640 0.400632090 C12 C 0.241767520 1.113684410 0.413181450 C13 C 0.130442970 0.717292160 0.476035690 C14 C 0.284889810 1.016769290 0.420090110 C15 C 0.190588750 0.727741310 0.458631800 C16 C 0.263605810 0.856101500 0.376631680 C17 C 0.208931690 0.962232680 0.337622870 C18 C 0.104452580 0.921309070 0.444831420 C19 C 0.163910540 0.930859600 0.427772570 C20 C 0.087396870 0.814024900 0.469138720 C21 C 0.006436300 0.698318030 0.511445230 C22 C 0.053591040 0.592348260 0.518999700 C23 C 0.306384610 0.691292490 0.259575720 C24 C 0.259235760 0.797281610 0.252021150 C25 C 0.354435850 1.515437900 0.446202430 C26 C 0.401592600 1.409463600 0.453753640 N1 N 0.390362900 1.267132140 0.448131950 N2 N 0.306979540 1.454531440 0.434773850 N3 N 0.111474860 0.612279210 0.500413640 N4 N 0.028087690 0.799661940 0.487052150 N5 N 0.314077790 0.691599140 0.292503860 N6 N 0.230693580 0.878994220 0.279147170 O1 O 0.040650740 0.498518040 0.539750760 O2 O -0.045786530 0.692787920 0.525906770 O3 O 0.334561370 0.613532450 0.238123070 O4 O 0.248136810 0.807836740 0.224273740 O5 O 0.358838900 1.642840270 0.450033960 O6 O 0.445286920 1.448576010 0.463873070 H1 H 0.303584690 0.785986280 0.418755330 H2 H 0.367970380 0.991419900 0.437092860 H3 H 0.215195380 1.334777240 0.412616260 H4 H 0.328480460 0.693392890 0.356492410 H5 H 0.156980310 1.115469100 0.395268440 H6 H 0.223558760 0.652322000 0.464161240 H7 H 0.175701910 1.036754570 0.332018970 H8 H 0.070777660 0.995652250 0.439682370 H9 H 0.345291740 0.621210630 0.297101230 H10 H 0.199744600 0.948337530 0.273785350 H11 H -0.003504300 0.868746350 0.482346980 H12 H 0.142051650 0.541644830 0.505666490 H13 H 0.421826170 1.198571590 0.453215380 H14 H 0.276271200 1.525688830 0.429902210 #END data_TH5_01958 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 22.839 _cell_length_b 22.839 _cell_length_c 27.5202 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.600039470 0.096505260 0.067081400 C2 C 0.585295920 0.265296940 -0.001479760 C3 C 0.689706390 0.078958300 0.123605310 C4 C 0.720813180 0.095862260 0.165189570 C5 C 0.576591580 0.200975990 0.067354730 C6 C 0.700799270 0.142693500 0.193619450 C7 C 0.605307710 0.218466090 -0.029910200 C8 C 0.649658790 0.172670780 0.180493980 C9 C 0.538715650 0.086303080 0.087660450 C10 C 0.610946210 0.162571390 -0.009444850 C11 C 0.562999220 0.183177110 0.119696510 C12 C 0.619226350 0.155700880 0.139393900 C13 C 0.448442350 0.034963500 0.102218070 C14 C 0.639275800 0.108784230 0.110913190 C15 C 0.503970500 0.037432180 0.080661790 C16 C 0.596640880 0.154060680 0.038873310 C17 C 0.570899590 0.256284050 0.047446710 C18 C 0.463918760 0.131144710 0.137546270 C19 C 0.518664300 0.133219810 0.116140360 C20 C 0.428426440 0.081796000 0.130645080 C21 C 0.334442200 0.031066050 0.146985610 C22 C 0.356367950 -0.020236040 0.115843580 C23 C 0.615204190 0.282572650 -0.102197330 C24 C 0.593286920 0.333875940 -0.071051310 C25 C 0.783919340 0.131576800 0.250888710 C26 C 0.805846330 0.080277960 0.219742630 N1 N 0.771891130 0.067294600 0.179601780 N2 N 0.733122370 0.158013590 0.234673960 N3 N 0.411677160 -0.013250720 0.096327600 N4 N 0.372902500 0.077471980 0.151393490 N5 N 0.619125960 0.229430110 -0.078411700 N6 N 0.580355610 0.320146550 -0.023339410 O1 O 0.327086310 -0.063475470 0.109056740 O2 O 0.286898580 0.030562340 0.166150380 O3 O 0.628019130 0.288593420 -0.144461110 O4 O 0.587848870 0.382640220 -0.087364710 O5 O 0.809510210 0.147443790 0.286942480 O6 O 0.849708670 0.053409800 0.229844630 H1 H 0.615601030 0.060091290 0.044974050 H2 H 0.705573610 0.042645110 0.101848140 H3 H 0.634542380 0.208864130 0.202751130 H4 H 0.626479540 0.126615990 -0.031769810 H5 H 0.547437600 0.219593860 0.141800700 H6 H 0.519049530 0.000942100 0.058723040 H7 H 0.555445710 0.292832540 0.069137370 H8 H 0.448008500 0.167162160 0.159618180 H9 H 0.633632110 0.196037150 -0.099398230 H10 H 0.565963580 0.354390710 -0.003263220 H11 H 0.357851120 0.110949470 0.172019890 H12 H 0.425531390 -0.047408680 0.075892790 H13 H 0.786889270 0.033396130 0.159427170 H14 H 0.719212060 0.191747170 0.255563100 #END data_TH5_01959 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 36.635 _cell_length_b 10.2908 _cell_length_c 49.431 _cell_angle_alpha 90.0 _cell_angle_beta 156.6002 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.422574010 1.092611920 0.296282340 C2 C 0.176181670 1.323980500 0.131137770 C3 C 0.418543980 0.879997680 0.265048400 C4 C 0.405928250 0.822190200 0.231071640 C5 C 0.313577560 1.247521440 0.202701230 C6 C 0.385910510 0.899410590 0.194848910 C7 C 0.196200150 1.246764880 0.167361290 C8 C 0.378484770 1.034518320 0.192563350 C9 C 0.497513090 1.192587930 0.341206620 C10 C 0.275507640 1.169523690 0.221592720 C11 C 0.385525930 1.235526010 0.229243900 C12 C 0.391034950 1.090774130 0.226238700 C13 C 0.640022910 1.307476590 0.444183440 C14 C 0.411090730 1.013414380 0.262528050 C15 C 0.578174510 1.210928470 0.410371990 C16 C 0.333631280 1.170163700 0.238989280 C17 C 0.235449690 1.324041570 0.149106990 C18 C 0.538115210 1.365458740 0.337889140 C19 C 0.477458030 1.269951700 0.304918220 C20 C 0.620002950 1.384703240 0.407960480 C21 C 0.765964630 1.506730200 0.512411240 C22 C 0.787894060 1.422134820 0.552091450 C23 C 0.055521980 1.321986070 0.095299740 C24 C 0.033587700 1.406564840 0.055613660 C25 C 0.379624870 0.705910780 0.160712010 C26 C 0.401546300 0.621317960 0.200388140 N1 N 0.412667750 0.688203770 0.231972340 N2 N 0.373889030 0.837789060 0.161802930 N3 N 0.722273090 1.329992690 0.513821600 N4 N 0.683489560 1.479595650 0.443651590 N5 N 0.135323680 1.249710780 0.147728820 N6 N 0.096549370 1.399296430 0.077562910 O1 O 0.857692460 1.435766070 0.612463770 O2 O 0.817500730 1.590822500 0.539727800 O3 O 0.006182690 1.319347650 0.081367920 O4 O -0.034031190 1.474378790 0.008613080 O5 O 0.368266370 0.659725460 0.130786350 O6 O 0.408442030 0.504653890 0.203512370 H1 H 0.438138130 1.032569980 0.324447800 H2 H 0.434019070 0.819340900 0.292945790 H3 H 0.362963360 1.093413320 0.164377170 H4 H 0.290369440 1.110099240 0.249302450 H5 H 0.369956050 1.295572140 0.201075600 H6 H 0.594328310 1.151675120 0.438886770 H7 H 0.219321910 1.384172490 0.120737850 H8 H 0.523272830 1.425770480 0.310322420 H9 H 0.148872740 1.194461470 0.173415400 H10 H 0.081183340 1.455559400 0.050929870 H11 H 0.669979480 1.536120610 0.418177320 H12 H 0.737671520 1.274992260 0.540661110 H13 H 0.427075200 0.631170690 0.257912930 H14 H 0.359396220 0.892282380 0.135434830 #END data_TH5_01960 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.181 _cell_length_b 27.5833 _cell_length_c 14.1736 _cell_angle_alpha 90.0 _cell_angle_beta 88.3491 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.146923160 0.595523130 0.766102470 C2 C 0.585074100 0.692836980 0.844319960 C3 C 0.022573870 0.603075180 0.596049100 C4 C 0.061610060 0.601100370 0.498691010 C5 C 0.471736410 0.622207010 0.764647510 C6 C 0.242772260 0.590821550 0.464996560 C7 C 0.403915420 0.703115150 0.878017290 C8 C 0.385088420 0.582508280 0.528624790 C9 C 0.217345880 0.546149190 0.798642750 C10 C 0.256005270 0.672651300 0.854723920 C11 C 0.482204290 0.576500350 0.703744450 C12 C 0.345349820 0.584529100 0.624599840 C13 C 0.206466180 0.469250110 0.878652780 C14 C 0.163859300 0.594825540 0.658355160 C15 C 0.121359130 0.513165360 0.855155900 C16 C 0.290249340 0.632504300 0.798403750 C17 C 0.618521290 0.652083250 0.787294270 C18 C 0.483876000 0.492598800 0.787742010 C19 C 0.398838500 0.535852250 0.764890510 C20 C 0.387632320 0.458972420 0.844964340 C21 C 0.384888620 0.379224370 0.925849810 C22 C 0.186431360 0.390483900 0.962756840 C23 C 0.512270240 0.776394570 0.961737000 C24 C 0.710722630 0.765137630 0.924815250 C25 C 0.145866250 0.596822930 0.298841220 C26 C -0.052586800 0.608086820 0.335752390 N1 N -0.075632530 0.609134840 0.432863870 N2 N 0.275303240 0.589224260 0.367592650 N3 N 0.115930160 0.434755010 0.935359910 N4 N 0.466879240 0.414846470 0.870103170 N5 N 0.377060840 0.744037780 0.934524920 N6 N 0.727991690 0.724125320 0.869255730 O1 O 0.099063380 0.362447720 1.012197320 O2 O 0.462843920 0.341804310 0.944528840 O3 O 0.477917500 0.811135820 1.011031670 O4 O 0.841701980 0.790503560 0.943339570 O5 O 0.184962980 0.594824980 0.215521410 O6 O -0.178824660 0.615478160 0.283184640 H1 H 0.006058520 0.603516190 0.792304470 H2 H -0.118137420 0.611059450 0.621397410 H3 H 0.524855970 0.574581330 0.501806170 H4 H 0.116289870 0.680934060 0.881173720 H5 H 0.623074240 0.568510240 0.677546610 H6 H -0.018934320 0.520767460 0.881602980 H7 H 0.759283220 0.644451070 0.761579300 H8 H 0.624068910 0.484289190 0.762033000 H9 H 0.246991900 0.751926050 0.959389520 H10 H 0.859562370 0.717170820 0.845445690 H11 H 0.597628860 0.406913830 0.846302450 H12 H -0.014963880 0.441668890 0.960223800 H13 H -0.207127970 0.616606460 0.456137510 H14 H 0.405447850 0.581845020 0.342201520 #END data_TH5_01961 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.1334 _cell_length_b 26.0249 _cell_length_c 13.8582 _cell_angle_alpha 90.0 _cell_angle_beta 124.0709 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.338267140 1.123156830 0.579450300 C2 C 0.427440980 0.969565850 0.570673210 C3 C 0.259702860 1.177030060 0.388784110 C4 C 0.185875940 1.181700510 0.271089610 C5 C 0.308691110 1.032081810 0.527861500 C6 C 0.116429660 1.143514040 0.217383760 C7 C 0.496887650 1.007751210 0.624382440 C8 C 0.120739300 1.100616580 0.281315120 C9 C 0.284685910 1.115943100 0.637061630 C10 C 0.471802490 1.058405040 0.629700730 C11 C 0.209742610 1.052483950 0.480056610 C12 C 0.193849210 1.096310250 0.397433790 C13 C 0.243459460 1.131267100 0.774393350 C14 C 0.263419960 1.134566260 0.451237300 C15 C 0.298973300 1.142636320 0.731999470 C16 C 0.378262840 1.070336550 0.581665250 C17 C 0.332833710 0.981992310 0.522225940 C18 C 0.160016560 1.066220630 0.624542340 C19 C 0.215116170 1.077686270 0.583261780 C20 C 0.174017790 1.093078420 0.720693520 C21 C 0.128265730 1.107090660 0.859728040 C22 C 0.204338410 1.148923470 0.918556500 C23 C 0.622546280 0.945095510 0.671048870 C24 C 0.546468080 0.903265260 0.612202200 C25 C 0.033264580 1.190304300 0.029168670 C26 C 0.109344610 1.232134060 0.087999130 N1 N 0.178808440 1.223706430 0.204172500 N2 N 0.044282360 1.149733860 0.100135900 N3 N 0.254952450 1.157013640 0.869793040 N4 N 0.120435890 1.083034950 0.765770920 N5 N 0.590109350 0.993663230 0.671411620 N6 N 0.455583210 0.919692210 0.567378960 O1 O 0.218505840 1.172886040 1.001533630 O2 O 0.079045430 1.096208420 0.893681650 O3 O 0.704756350 0.935895260 0.713785640 O4 O 0.565293570 0.859216550 0.605899340 O5 O -0.031384590 1.192945040 -0.072005140 O6 O 0.108085910 1.269622180 0.035836100 H1 H 0.392268300 1.152848580 0.621212470 H2 H 0.313103300 1.206808340 0.429530140 H3 H 0.066624620 1.071273060 0.238910640 H4 H 0.526108490 1.087677000 0.671471210 H5 H 0.155746830 1.022789320 0.438297150 H6 H 0.352539350 1.172269290 0.774201560 H7 H 0.279621670 0.952143720 0.480850660 H8 H 0.106072580 1.036728480 0.583606100 H9 H 0.641045170 1.020823930 0.710484670 H10 H 0.406217480 0.891703990 0.528872990 H11 H 0.070013670 1.055561150 0.727899680 H12 H 0.304830620 1.184690070 0.909487440 H13 H 0.228452050 1.251590840 0.241756670 H14 H -0.006379230 1.122470350 0.060157010 #END data_TH5_01962 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 36.0674 _cell_length_b 40.1349 _cell_length_c 7.3596 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.641565990 0.639105570 0.348742050 C2 C 0.708714280 0.565475820 0.079149300 C3 C 0.648386780 0.700700570 0.243279070 C4 C 0.645613390 0.723818420 0.101253030 C5 C 0.656345640 0.602497900 0.093198490 C6 C 0.634484060 0.713345760 -0.072077420 C7 C 0.719843060 0.575947280 0.252480650 C8 C 0.626117620 0.679744250 -0.103564290 C9 C 0.602951840 0.623407530 0.347653100 C10 C 0.699013170 0.599861970 0.346401660 C11 C 0.620969050 0.619723270 0.027956410 C12 C 0.628929470 0.657093250 0.037374530 C13 C 0.545048920 0.604167520 0.471329920 C14 C 0.640078200 0.667584960 0.211019190 C15 C 0.579810950 0.619106710 0.495641490 C16 C 0.667494970 0.612988940 0.266841340 C17 C 0.676743070 0.578907020 -0.000448680 C18 C 0.557542040 0.598147190 0.148808390 C19 C 0.591802720 0.612914740 0.174010560 C20 C 0.533920420 0.593692710 0.298003120 C21 C 0.473713730 0.573374170 0.417368800 C22 C 0.485905080 0.584847780 0.607242010 C23 C 0.774340190 0.538270060 0.246128190 C24 C 0.762150800 0.526801070 0.056240810 C25 C 0.639679610 0.770818160 -0.193347270 C26 C 0.651874230 0.782290050 -0.003473710 N1 N 0.653667300 0.757480000 0.126425560 N2 N 0.632108950 0.737193180 -0.209339900 N3 N 0.520664950 0.599243940 0.615857840 N4 N 0.499108000 0.578951490 0.280098520 N5 N 0.751827300 0.561920770 0.326433980 N6 N 0.730267610 0.541633990 -0.009324850 O1 O 0.466342650 0.581442250 0.739040140 O2 O 0.443992080 0.560415340 0.390976770 O3 O 0.801698460 0.527280810 0.319198490 O4 O 0.779356160 0.506259810 -0.028898570 O5 O 0.636974510 0.789975230 -0.319113380 O6 O 0.659332610 0.811004160 0.028946400 H1 H 0.650220230 0.647247960 0.483519780 H2 H 0.657026430 0.709066540 0.376952030 H3 H 0.617528620 0.671896370 -0.238246310 H4 H 0.707870050 0.607798290 0.480511640 H5 H 0.612316980 0.611579040 -0.106821360 H6 H 0.588159130 0.627126830 0.630385690 H7 H 0.668368510 0.570629140 -0.134688920 H8 H 0.548661160 0.589949570 0.015204650 H9 H 0.760209290 0.569236450 0.451512340 H10 H 0.722577910 0.533828150 -0.134590050 H11 H 0.490687170 0.571261260 0.155752750 H12 H 0.528318670 0.606678410 0.741845960 H13 H 0.661746350 0.765414540 0.250859400 H14 H 0.624110200 0.730003580 -0.335236100 #END data_TH5_01963 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.889 _cell_length_b 7.3609 _cell_length_c 30.3997 _cell_angle_alpha 90.0 _cell_angle_beta 122.0058 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.373069440 0.080963290 0.612676930 C2 C 0.571607720 0.544031950 0.690382720 C3 C 0.200121750 0.048806160 0.613719550 C4 C 0.102486720 0.123893990 0.600611360 C5 C 0.417832860 0.403300220 0.618514020 C6 C 0.070780930 0.292071960 0.575213820 C7 C 0.603316050 0.375855240 0.715779590 C8 C 0.136678270 0.385340230 0.562899400 C9 C 0.364561550 0.080448180 0.560309030 C10 C 0.541661910 0.220637920 0.692265510 C11 C 0.314392320 0.392214240 0.565673710 C12 C 0.232912670 0.310255210 0.575979970 C13 C 0.373012310 -0.042218820 0.489245180 C14 C 0.264674780 0.141771490 0.601422470 C15 C 0.384603600 -0.064464820 0.537778230 C16 C 0.449596910 0.234820120 0.643957250 C17 C 0.478212050 0.557174460 0.641443610 C18 C 0.321171110 0.272067200 0.486959180 C19 C 0.332802220 0.248931980 0.534866150 C20 C 0.341313900 0.125961320 0.463849070 C21 C 0.348529070 0.007386000 0.389407850 C22 C 0.383257010 -0.176846280 0.417229070 C23 C 0.763321430 0.513040860 0.791044410 C24 C 0.728580710 0.697277690 0.763224890 C25 C -0.097868660 0.281540580 0.573203180 C26 C -0.063132200 0.097314780 0.601028940 N1 N 0.034441670 0.035882770 0.612113980 N2 N -0.026976420 0.361667470 0.562916390 N3 N 0.392200400 -0.183816610 0.464824500 N4 N 0.330799700 0.141976030 0.415629380 N5 N 0.696779350 0.369083870 0.764412640 N6 N 0.635361230 0.694861310 0.715213610 O1 O 0.401331490 -0.305863270 0.398581060 O2 O 0.337653270 0.031845010 0.347577870 O3 O 0.843243250 0.496250560 0.833207360 O4 O 0.779551830 0.833983940 0.782213270 O5 O -0.181338220 0.350644650 0.561295320 O6 O -0.117656680 0.012942160 0.612308530 H1 H 0.397725760 -0.049805760 0.632425940 H2 H 0.223917480 -0.081467040 0.633374790 H3 H 0.111388400 0.515446390 0.543236350 H4 H 0.566914180 0.091100410 0.712257360 H5 H 0.289743300 0.522989310 0.545927720 H6 H 0.409180740 -0.195220240 0.557110600 H7 H 0.454377350 0.688010170 0.622113650 H8 H 0.296673660 0.401692810 0.466973210 H9 H 0.720696900 0.248567960 0.783226980 H10 H 0.613478130 0.817240290 0.697349310 H11 H 0.307960400 0.262607890 0.396817850 H12 H 0.415154830 -0.306075190 0.482694850 H13 H 0.056269720 -0.085670130 0.630456190 H14 H -0.050946550 0.482997350 0.544572470 #END data_TH5_01964 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 38.3479 _cell_length_b 38.3479 _cell_length_c 10.7705 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.207289830 0.165376710 0.607883460 C2 C 0.204639510 0.182968350 1.002555500 C3 C 0.266733810 0.147513200 0.510124320 C4 C 0.294236460 0.123481210 0.506164520 C5 C 0.205938680 0.145483870 0.823544610 C6 C 0.293817020 0.094160130 0.583875510 C7 C 0.205057690 0.212289360 0.924846160 C8 C 0.265895100 0.088840950 0.665630040 C9 C 0.175698070 0.141871330 0.585817200 C10 C 0.205923300 0.208078280 0.795650540 C11 C 0.206513410 0.111111930 0.751705990 C12 C 0.238858480 0.112690020 0.668943640 C13 C 0.122027970 0.122955080 0.491859400 C14 C 0.239278340 0.142063720 0.591090350 C15 C 0.149300790 0.147155290 0.500375000 C16 C 0.206358470 0.174857820 0.745694600 C17 C 0.205085720 0.149404280 0.951154240 C18 C 0.148458940 0.088485010 0.655884870 C19 C 0.175277000 0.112497790 0.663671710 C20 C 0.121606980 0.093635310 0.569575570 C21 C 0.066268360 0.072762820 0.476354710 C22 C 0.066728870 0.104882030 0.391223080 C23 C 0.203730220 0.252300120 1.105730440 C24 C 0.203275380 0.220179690 1.190859560 C25 C 0.350452220 0.073638980 0.499999310 C26 C 0.350912990 0.105760620 0.414876990 N1 N 0.322533290 0.127735090 0.426305810 N2 N 0.321721280 0.070936480 0.576843730 N3 N 0.094785900 0.127035900 0.407370390 N4 N 0.093969760 0.070239780 0.557921840 N5 N 0.204589450 0.245179410 0.979993690 N6 N 0.203776280 0.188380800 1.130526770 O1 O 0.044077590 0.110221220 0.315740400 O2 O 0.043236810 0.051340180 0.471780670 O3 O 0.203358940 0.281623330 1.146489330 O4 O 0.202529520 0.222742410 1.302541710 O5 O 0.373658800 0.052367710 0.499318660 O6 O 0.374505210 0.111252980 0.343286810 H1 H 0.207615440 0.188176450 0.547459900 H2 H 0.267310910 0.170124810 0.449573750 H3 H 0.265824000 0.066058210 0.725396730 H4 H 0.206242240 0.230948650 0.736319920 H5 H 0.206187460 0.088313860 0.812137530 H6 H 0.149379600 0.169765060 0.439781230 H7 H 0.204754420 0.126879150 1.012135380 H8 H 0.147885780 0.065701630 0.715614390 H9 H 0.204881230 0.266601030 0.925061740 H10 H 0.203466840 0.167454680 1.187827480 H11 H 0.093310830 0.048940850 0.613415780 H12 H 0.094732850 0.148084860 0.350632250 H13 H 0.323203060 0.148788540 0.369638460 H14 H 0.321783690 0.049640340 0.632400380 #END data_TH5_01965 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 13.2816 _cell_length_b 8.7341 _cell_length_c 31.119 _cell_angle_alpha 90.0 _cell_angle_beta 112.8605 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.384250850 0.611761420 0.082632420 C2 C 0.114832100 0.298951700 0.023644920 C3 C 0.370800260 0.815877890 0.141109530 C4 C 0.360345680 0.846120950 0.183405440 C5 C 0.277770680 0.387124300 0.086104740 C6 C 0.352572870 0.724837040 0.211461640 C7 C 0.122606110 0.420230730 -0.004411950 C8 C 0.355243120 0.573183830 0.197250640 C9 C 0.483936250 0.506357590 0.098278980 C10 C 0.208658200 0.525453750 0.013026350 C11 C 0.369864550 0.387298110 0.134556030 C12 C 0.365575720 0.544359580 0.155453890 C13 C 0.659852090 0.414108120 0.104681100 C14 C 0.373364820 0.665862730 0.127347420 C15 C 0.575035960 0.521274930 0.087423990 C16 C 0.285557500 0.508624860 0.057997670 C17 C 0.193102840 0.282761160 0.069170280 C18 C 0.559478710 0.278572840 0.143560840 C19 C 0.476148210 0.384850610 0.126384560 C20 C 0.652076790 0.292818240 0.132734500 C21 C 0.833045840 0.192064700 0.140651020 C22 C 0.841561580 0.324929450 0.109918310 C23 C -0.044971210 0.335000090 -0.070111410 C24 C -0.053493210 0.202149890 -0.039374340 C25 C 0.338756030 0.904967860 0.270551310 C26 C 0.347262080 1.037829750 0.239814930 N1 N 0.357322990 0.995166750 0.198904310 N2 N 0.342263990 0.760224270 0.253252750 N3 N 0.753438390 0.423833860 0.094796270 N4 N 0.738374310 0.188873720 0.149138490 N5 N 0.042938580 0.431922120 -0.049479360 N6 N 0.027884580 0.196980830 0.004868970 O1 O 0.919986260 0.341057550 0.099830920 O2 O 0.904384170 0.097518300 0.156173990 O3 O -0.110761540 0.352746500 -0.109492480 O4 O -0.126390600 0.109226350 -0.053145360 O5 O 0.329629480 0.926390790 0.307194780 O6 O 0.345210930 1.169945060 0.250848470 H1 H 0.390293500 0.706065910 0.060815670 H2 H 0.376760890 0.910594540 0.119649690 H3 H 0.349163930 0.480128450 0.219226830 H4 H 0.213923270 0.618933750 -0.008979940 H5 H 0.363815090 0.292988990 0.156369870 H6 H 0.581864780 0.614742500 0.065736890 H7 H 0.186336610 0.188466470 0.090600980 H8 H 0.554268630 0.184255660 0.165306030 H9 H 0.047477110 0.518913970 -0.070154080 H10 H 0.021191520 0.108820020 0.024717610 H11 H 0.733928190 0.100679560 0.169440980 H12 H 0.760215420 0.510804110 0.074577320 H13 H 0.362832930 1.083945330 0.179012070 H14 H 0.336560730 0.673838400 0.273884030 #END data_TH5_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,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 16.5981 _cell_length_b 14.3351 _cell_length_c 12.2756 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.120944650 0.234744250 0.412906320 C2 C 0.362387800 0.132224190 0.458623880 C3 C 0.026253970 0.236417180 0.581899100 C4 C 0.011934200 0.269023430 0.687752830 C5 C 0.260226670 0.250387550 0.475219850 C6 C 0.067644820 0.328471080 0.738220820 C7 C 0.306679060 0.072777720 0.408152780 C8 C 0.137734410 0.355372190 0.682889260 C9 C 0.133771340 0.325790370 0.350445180 C10 C 0.227255290 0.102575920 0.391237830 C11 C 0.224050150 0.344764280 0.506307840 C12 C 0.151396960 0.322864370 0.578437140 C13 C 0.115350420 0.438266500 0.207176680 C14 C 0.095584830 0.263310800 0.527877130 C15 C 0.096779210 0.351825010 0.254182920 C16 C 0.204416570 0.190832960 0.424659950 C17 C 0.338734190 0.221534380 0.492232930 C18 C 0.208263760 0.470777550 0.355162640 C19 C 0.189584960 0.385344490 0.401001850 C20 C 0.171064900 0.497711580 0.257639680 C21 C 0.154677780 0.616434460 0.112332500 C22 C 0.093647120 0.551313460 0.057050380 C23 C 0.409382730 -0.051797970 0.388661770 C24 C 0.470408430 0.013320960 0.443960710 C25 C -0.015961470 0.337119010 0.905391600 C26 C -0.076987150 0.271990370 0.850108950 N1 N -0.056959130 0.244053140 0.745825390 N2 N 0.050960190 0.359209830 0.843589920 N3 N 0.079800260 0.467889570 0.110259880 N4 N 0.187730010 0.583042030 0.208012370 N5 N 0.332833740 -0.015463340 0.376042780 N6 N 0.440750810 0.099695200 0.473803150 O1 O 0.060362710 0.572037350 -0.026975200 O2 O 0.172227620 0.691417800 0.074373290 O3 O 0.427469870 -0.129186960 0.358560670 O4 O 0.539334850 -0.009819670 0.459942890 O5 O -0.026149050 0.366627580 0.996464780 O6 O -0.138013490 0.247230130 0.895128270 H1 H 0.077627300 0.188518410 0.373662240 H2 H -0.017258440 0.190426920 0.543565890 H3 H 0.180475420 0.401415460 0.722694110 H4 H 0.184600630 0.056012250 0.352094660 H5 H 0.267372230 0.390985110 0.545550430 H6 H 0.053565020 0.306325490 0.214459180 H7 H 0.382331140 0.267009900 0.531222550 H8 H 0.251308860 0.517311390 0.393566140 H9 H 0.293281710 -0.059171700 0.339481750 H10 H 0.481655150 0.141841750 0.510143880 H11 H 0.227837930 0.626716640 0.243506120 H12 H 0.039449120 0.425704330 0.072864720 H13 H -0.097738300 0.201150260 0.710446620 H14 H 0.090636490 0.402173650 0.881096510 #END data_TH5_01967 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 41.4344 _cell_length_b 12.7338 _cell_length_c 10.956 _cell_angle_alpha 90.0 _cell_angle_beta 74.3625 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.382470260 0.868103410 0.307050970 C2 C 0.455730900 0.678577500 0.418657320 C3 C 0.381636790 0.860436280 0.070522970 C4 C 0.377842130 0.799065390 -0.030864350 C5 C 0.403789530 0.701010490 0.363254780 C6 C 0.371472280 0.691158910 -0.014182650 C7 C 0.462100410 0.786483370 0.401980520 C8 C 0.368891490 0.644510080 0.103902350 C9 C 0.350075330 0.844033980 0.409102880 C10 C 0.439101410 0.851855280 0.365686050 C11 C 0.370681810 0.668398830 0.337924940 C12 C 0.372671620 0.705658990 0.203459230 C13 C 0.299350530 0.881062910 0.571381940 C14 C 0.379052310 0.813760920 0.186748060 C15 C 0.328113000 0.916350890 0.481210420 C16 C 0.410170860 0.809111050 0.346544740 C17 C 0.426355170 0.635926020 0.399060660 C18 C 0.315368220 0.700427930 0.514602190 C19 C 0.343694410 0.735932240 0.425818650 C20 C 0.292981680 0.773156970 0.588070560 C21 C 0.240396430 0.806275080 0.756112210 C22 C 0.247373870 0.924481320 0.737833710 C23 C 0.515935380 0.768413780 0.458335660 C24 C 0.508959260 0.650203870 0.476593360 C25 C 0.369936810 0.670955320 -0.237722730 C26 C 0.376917400 0.789161310 -0.255999440 N1 N 0.380214720 0.842161300 -0.149950180 N2 N 0.367876070 0.633131610 -0.117636920 N3 N 0.276404010 0.950606230 0.646521520 N4 N 0.264067300 0.741575880 0.678853120 N5 N 0.491638330 0.825524900 0.422499000 N6 N 0.479298390 0.616498550 0.454815120 O1 O 0.228692930 0.989522050 0.799283040 O2 O 0.215899620 0.772837960 0.832773250 O3 O 0.540942950 0.808069860 0.474343940 O4 O 0.528156670 0.591374080 0.507797240 O5 O 0.366529890 0.615493190 -0.322750560 O6 O 0.379329710 0.832179030 -0.356257830 H1 H 0.387423730 0.952008360 0.294082250 H2 H 0.386561110 0.943900680 0.056609030 H3 H 0.363955680 0.560911440 0.115812220 H4 H 0.444271990 0.935282230 0.353027380 H5 H 0.365730540 0.584493000 0.350897090 H6 H 0.332809710 1.000052930 0.469038620 H7 H 0.421663100 0.552291510 0.412231420 H8 H 0.310204870 0.617067620 0.528269170 H9 H 0.496580890 0.903299350 0.410828380 H10 H 0.475042590 0.538426320 0.467220480 H11 H 0.259131030 0.663899580 0.691975950 H12 H 0.280668350 1.028774590 0.635552190 H13 H 0.384811690 0.919984150 -0.163444370 H14 H 0.363269400 0.555111470 -0.107035990 #END data_TH5_01968 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 33.7771 _cell_length_b 14.4839 _cell_length_c 12.6533 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.165236590 0.251031490 0.774532160 C2 C 0.141736900 0.367359330 1.081290760 C3 C 0.186638210 0.078538680 0.766665930 C4 C 0.177259290 -0.013688610 0.788839600 C5 C 0.124024130 0.274179600 0.931200150 C6 C 0.141104680 -0.035681270 0.837061590 C7 C 0.177890640 0.389354960 1.033068440 C8 C 0.114291820 0.034530400 0.863163220 C9 C 0.129422460 0.281470490 0.709413050 C10 C 0.187072810 0.353388300 0.933229660 C11 C 0.098324670 0.210330250 0.863778450 C12 C 0.123785290 0.125373370 0.841004190 C13 C 0.094423510 0.349417190 0.563254510 C14 C 0.160004910 0.147405590 0.792693080 C15 C 0.130150800 0.326151470 0.612838830 C16 C 0.160243630 0.296213030 0.882891560 C17 C 0.114725500 0.309374780 1.029726140 C18 C 0.057804380 0.282153510 0.709336150 C19 C 0.093202290 0.259441340 0.757723640 C20 C 0.058268910 0.327430750 0.611479060 C21 C 0.020501210 0.396428900 0.463075620 C22 C 0.060107040 0.420517080 0.410249540 C23 C 0.197837000 0.486449360 1.185512510 C24 C 0.158233020 0.462346870 1.238343280 C25 C 0.157203330 -0.202760530 0.835375300 C26 C 0.196810700 -0.178667570 0.782557610 N1 N 0.203040360 -0.085734450 0.764262500 N2 N 0.133004410 -0.128337620 0.857676680 N3 N 0.093487630 0.394468120 0.465909900 N4 N 0.023450740 0.351880140 0.559330270 N5 N 0.203870470 0.447290930 1.087233070 N6 N 0.133834460 0.404689180 1.180642070 O1 O 0.061722290 0.459478880 0.326017280 O2 O -0.010879260 0.415307890 0.422844590 O3 O 0.221856000 0.536156760 1.227395850 O4 O 0.149258900 0.491964400 1.324246660 O5 O 0.148068860 -0.281350440 0.855758180 O6 O 0.220676380 -0.237183880 0.758945940 H1 H 0.193349370 0.268134640 0.737037420 H2 H 0.214704700 0.094821680 0.729316000 H3 H 0.086384340 0.016763710 0.900476130 H4 H 0.215141950 0.370842050 0.896593450 H5 H 0.070212540 0.193231830 0.901279540 H6 H 0.157977500 0.343484330 0.574834670 H7 H 0.086819110 0.292780420 1.067745600 H8 H 0.029655800 0.265447650 0.745995200 H9 H 0.230094630 0.463794580 1.053401250 H10 H 0.107843940 0.389418840 1.216459150 H11 H -0.002889550 0.336449540 0.593183130 H12 H 0.119364360 0.410801940 0.430120190 H13 H 0.229265910 -0.070919290 0.729428780 H14 H 0.107011390 -0.145287790 0.892476840 #END data_TH5_01969 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 34.0365 _cell_length_b 7.6553 _cell_length_c 21.896 _cell_angle_alpha 90.0 _cell_angle_beta 102.2718 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.357305970 1.312384260 0.993770990 C2 C 0.470847630 1.296200130 0.937028840 C3 C 0.295585170 1.172169390 0.919180450 C4 C 0.278135830 1.021966820 0.888213000 C5 C 0.418271890 1.163881870 0.979247460 C6 C 0.299298810 0.863606150 0.895363460 C7 C 0.449685840 1.454561690 0.929880280 C8 C 0.337933620 0.855283820 0.933487210 C9 C 0.368064300 1.250172070 1.061619030 C10 C 0.412572770 1.467180260 0.947585200 C11 C 0.396473140 1.019304510 1.007004390 C12 C 0.354931570 1.004153010 0.963878510 C13 C 0.371124440 1.258600500 1.172350570 C14 C 0.333729990 1.162799080 0.956716100 C15 C 0.358997920 1.333538060 1.112939310 C16 C 0.397071310 1.322528310 0.972084630 C17 C 0.454919950 1.150285440 0.961891360 C18 C 0.401349390 1.016665100 1.127249570 C19 C 0.389266890 1.091528140 1.068783150 C20 C 0.392289790 1.100246870 1.179502150 C21 C 0.396430520 1.101512980 1.293973640 C22 C 0.373246050 1.274985800 1.286139680 C23 C 0.502893990 1.598376070 0.886040330 C24 C 0.526074510 1.424890360 0.893866010 C25 C 0.242988770 0.711040250 0.825071540 C26 C 0.219806870 0.884521780 0.817234570 N1 N 0.239788130 1.024244390 0.849830430 N2 N 0.280783750 0.717478850 0.863680710 N3 N 0.362761600 1.337183070 1.225609160 N4 N 0.403763440 1.030431450 1.239463050 N5 N 0.466660360 1.596341590 0.904948370 N6 N 0.507655270 1.289578940 0.918801170 O1 O 0.364882740 1.350893670 1.330003800 O2 O 0.407376060 1.032884030 1.344362440 O3 O 0.515627580 1.726911390 0.864826520 O4 O 0.558117930 1.408883670 0.879164910 O5 O 0.228981940 0.578909080 0.799156660 O6 O 0.186487970 0.896928740 0.784785340 H1 H 0.340851200 1.435523420 0.988211270 H2 H 0.278946310 1.294108380 0.913331500 H3 H 0.354060070 0.732048540 0.938705720 H4 H 0.396432810 1.590377300 0.941854910 H5 H 0.412930410 0.896171640 1.012562690 H6 H 0.342627600 1.456160760 1.107912940 H7 H 0.471544860 1.028306980 0.967233240 H8 H 0.417748250 0.894122710 1.133295390 H9 H 0.451727540 1.711577000 0.899509490 H10 H 0.523284050 1.176092540 0.923682500 H11 H 0.419066120 0.916131370 1.245361100 H12 H 0.347500200 1.451599030 1.221179220 H13 H 0.224139520 1.137675040 0.844205160 H14 H 0.295697710 0.602189570 0.868387870 #END data_TH5_01970 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 12.6368 _cell_length_b 40.567 _cell_length_c 13.3489 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.462426630 0.886259200 0.405912110 C2 C 0.395204590 0.961985240 0.622720770 C3 C 0.408595980 0.826139590 0.451073450 C4 C 0.327431650 0.804091110 0.476083930 C5 C 0.343400250 0.924281440 0.492578750 C6 C 0.222757790 0.815275350 0.483423720 C7 C 0.499878420 0.950802160 0.615379280 C8 C 0.199139400 0.848519860 0.465763810 C9 C 0.421138950 0.901031900 0.308086290 C10 C 0.526198000 0.926187230 0.546081260 C11 C 0.268705310 0.906958450 0.419496750 C12 C 0.279726340 0.870114150 0.441122650 C13 C 0.426420460 0.918175720 0.135656320 C14 C 0.384589080 0.858909550 0.433767600 C15 C 0.476099490 0.903937680 0.218931690 C16 C 0.448262700 0.913077520 0.485225490 C17 C 0.316736560 0.948566190 0.560770870 C18 C 0.266648970 0.926321080 0.233620290 C19 C 0.316276990 0.912237570 0.315439810 C20 C 0.321749630 0.929362090 0.142997230 C21 C 0.322290710 0.947553300 -0.034396700 C22 C 0.436954400 0.935300160 -0.042437290 C23 C 0.558181160 0.989148510 0.749168720 C24 C 0.443511620 1.001397180 0.757217660 C25 C 0.158947040 0.759295090 0.527415690 C26 C 0.273614590 0.747043770 0.519383020 N1 N 0.347305830 0.770819310 0.494287080 N2 N 0.144538640 0.792484610 0.508507180 N3 N 0.478215050 0.921693840 0.044056010 N4 N 0.275453110 0.943364680 0.058277800 N5 N 0.575362540 0.964844090 0.678481330 N6 N 0.372597480 0.986509280 0.692696700 O1 O 0.487005540 0.937488540 -0.119180130 O2 O 0.276808670 0.959944390 -0.104445450 O3 O 0.627961650 1.000103160 0.801195130 O4 O 0.417755180 1.022553540 0.815958120 O5 O 0.086898970 0.741065090 0.548809960 O6 O 0.297101920 0.718607400 0.534095040 H1 H 0.543819020 0.877563480 0.400205600 H2 H 0.489361440 0.817229220 0.445583230 H3 H 0.117848190 0.856925140 0.471642570 H4 H 0.607464920 0.917703210 0.541000170 H5 H 0.187315410 0.915656040 0.425208540 H6 H 0.557151050 0.895357080 0.212455200 H7 H 0.235946370 0.957398040 0.567050730 H8 H 0.185647460 0.935059880 0.238509820 H9 H 0.651294390 0.957018980 0.674037740 H10 H 0.297349900 0.994833580 0.698860880 H11 H 0.199900620 0.951554870 0.062434330 H12 H 0.553839670 0.913731610 0.037614250 H13 H 0.422518080 0.762380410 0.489282230 H14 H 0.068572310 0.800197490 0.514091750 #END data_TH5_01971 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.3396 _cell_length_b 25.9806 _cell_length_c 14.3172 _cell_angle_alpha 90.0 _cell_angle_beta 52.9125 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.292387050 0.927748160 0.838958660 C2 C 0.157548320 0.797114740 1.063323350 C3 C 0.438165010 0.910436820 0.634267930 C4 C 0.481348720 0.885530620 0.525806310 C5 C 0.200922160 0.851237630 0.899941550 C6 C 0.435026240 0.854114920 0.501529490 C7 C 0.203867530 0.828530870 1.087603390 C8 C 0.345472390 0.847571320 0.585690010 C9 C 0.221079630 0.956765680 0.844864380 C10 C 0.248946100 0.871560100 1.017383080 C11 C 0.206656630 0.869606250 0.794030610 C12 C 0.303362740 0.872293110 0.692513170 C13 C 0.132796670 1.029087130 0.872561190 C14 C 0.349768670 0.903766440 0.716832950 C15 C 0.200477720 1.008329580 0.870732640 C16 C 0.247326910 0.882709920 0.924263490 C17 C 0.156255450 0.808694100 0.968798270 C18 C 0.107778370 0.945465530 0.822167240 C19 C 0.174670890 0.925292940 0.820548000 C20 C 0.086470010 0.997671130 0.848292690 C21 C -0.006690150 1.070748340 0.875692200 C22 C 0.044056700 1.105162790 0.902281450 C23 C 0.161310340 0.774218670 1.257167270 C24 C 0.110575280 0.739800300 1.230562620 C25 C 0.568492730 0.833835200 0.303500420 C26 C 0.619238290 0.868246670 0.330098490 N1 N 0.570349330 0.890937640 0.439532320 N2 N 0.480617240 0.830080420 0.392504970 N3 N 0.109389830 1.080797700 0.898104150 N4 N 0.019645990 1.019939580 0.851096770 N5 N 0.203374320 0.815565060 1.182501140 N6 N 0.113641580 0.754710440 1.135473980 O1 O 0.027637900 1.150292120 0.925154430 O2 O -0.065376030 1.087208660 0.876393030 O3 O 0.163950490 0.765514400 1.337795070 O4 O 0.070955650 0.702417650 1.289016160 O5 O 0.603380880 0.811734160 0.211142550 O6 O 0.696405960 0.874810900 0.259905020 H1 H 0.328404500 0.952175840 0.857838800 H2 H 0.474628830 0.934673400 0.652180200 H3 H 0.310220710 0.823167520 0.566017970 H4 H 0.284604850 0.895629220 1.036928780 H5 H 0.170636680 0.845176400 0.775158330 H6 H 0.235933420 1.032982120 0.889646790 H7 H 0.120195760 0.784126180 0.950758920 H8 H 0.071509430 0.921478840 0.803510090 H9 H 0.236532580 0.837894840 1.201118780 H10 H 0.079908040 0.731664790 1.119018170 H11 H -0.014390310 0.997733230 0.833749790 H12 H 0.142254770 1.103962860 0.915821650 H13 H 0.604674870 0.913496920 0.455804010 H14 H 0.448040320 0.807271880 0.373707990 #END data_TH5_01972 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 18.195 _cell_length_b 18.195 _cell_length_c 18.195 _cell_angle_alpha 112.2413 _cell_angle_beta 112.2413 _cell_angle_gamma 112.2413 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.566880150 0.847300210 0.761270460 C2 C 0.414048770 0.673430730 0.832049800 C3 C 0.458165390 0.840448910 0.612294830 C4 C 0.389998880 0.857457930 0.570747960 C5 C 0.481116570 0.817074190 0.834345850 C6 C 0.357417870 0.895212360 0.622920810 C7 C 0.446632240 0.635677630 0.779880600 C8 C 0.392966820 0.915994230 0.716693370 C9 C 0.652527610 0.949564440 0.863285600 C10 C 0.496771850 0.689191720 0.754899000 C11 C 0.506581690 0.917172070 0.857827990 C12 C 0.460229200 0.898983580 0.757148470 C13 C 0.822442050 1.096914620 0.999787950 C14 C 0.492870650 0.861162820 0.704882210 C15 C 0.753056300 1.003736170 0.904867480 C16 C 0.513756890 0.779251880 0.782080210 C17 C 0.431571190 0.764740040 0.859296300 C18 C 0.687863970 1.079279900 1.009272460 C19 C 0.619888690 0.987386030 0.915554960 C20 C 0.789862860 1.134666400 1.051964210 C21 C 0.963477980 1.288321430 1.195102490 C22 C 0.999167480 1.246964320 1.137947140 C23 C 0.379044410 0.485855910 0.775091790 C24 C 0.343341780 0.527208930 0.832233810 C25 C 0.249831830 0.893131750 0.487086080 C26 C 0.285517060 0.851765660 0.429929210 N1 N 0.352677030 0.837845370 0.477694090 N2 N 0.289561510 0.910979010 0.578758590 N3 N 0.924593850 1.154542480 1.045103960 N4 N 0.861483220 1.227671450 1.146178760 N5 N 0.427594030 0.544563890 0.754285510 N6 N 0.364483360 0.617700800 0.855351860 O1 O 1.086366290 1.292438690 1.172217690 O2 O 1.020941130 1.368258280 1.276981440 O3 O 0.365377810 0.407516760 0.750350320 O4 O 0.299919580 0.483316400 0.855088050 O5 O 0.191162980 0.908733590 0.453766840 O6 O 0.256571040 0.832894140 0.348985820 H1 H 0.592214600 0.817942270 0.720703560 H2 H 0.482915650 0.811208860 0.571291400 H3 H 0.367270220 0.945200950 0.756461420 H4 H 0.521682920 0.659303190 0.714500730 H5 H 0.481244910 0.946523980 0.898395460 H6 H 0.779058570 0.975190300 0.865105490 H7 H 0.406042620 0.793305540 0.899674820 H8 H 0.663426360 1.109181230 1.050291310 H9 H 0.450683840 0.516353040 0.716601360 H10 H 0.340507260 0.644012730 0.893007480 H11 H 0.839082770 1.255912180 1.184759590 H12 H 0.949247550 1.128253540 1.008333290 H13 H 0.375511350 0.810542550 0.439122200 H14 H 0.265348550 0.938214440 0.615542170 #END data_TH5_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,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 14.3762 _cell_length_b 23.6915 _cell_length_c 17.55 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.653649520 0.967840560 0.730259480 C2 C 0.563912660 0.879021910 0.931252050 C3 C 0.578288970 0.939169220 0.601088040 C4 C 0.496967950 0.933775740 0.557679570 C5 C 0.542924620 0.948463350 0.832749790 C6 C 0.410758700 0.948689960 0.589108150 C7 C 0.650122660 0.864108850 0.899825910 C8 C 0.405780030 0.969011520 0.663978640 C9 C 0.649136530 1.029732210 0.754595170 C10 C 0.682729850 0.891650960 0.834411970 C11 C 0.494100830 0.995442170 0.788425850 C12 C 0.486381290 0.974200140 0.706422810 C13 C 0.703868670 1.124660350 0.773423430 C14 C 0.572746580 0.959260050 0.674936870 C15 C 0.719379360 1.069336000 0.748211830 C16 C 0.629289410 0.933522500 0.801265610 C17 C 0.510216620 0.921494140 0.897299680 C18 C 0.546876940 1.099178980 0.811109010 C19 C 0.562772630 1.044673230 0.786083300 C20 C 0.617662330 1.139573950 0.804856870 C21 C 0.670039830 1.238121870 0.825727260 C22 C 0.764476320 1.221784110 0.791295800 C23 C 0.675801160 0.791840300 0.999899700 C24 C 0.581356220 0.808173550 1.034322280 C25 C 0.328609870 0.923103120 0.469720450 C26 C 0.423048080 0.906760920 0.435293800 N1 N 0.498658420 0.913745390 0.482991820 N2 N 0.331659120 0.942635170 0.543873240 N3 N 0.772285060 1.166198620 0.768306100 N4 N 0.605291390 1.195087860 0.829200110 N5 N 0.701208130 0.821624170 0.935476490 N6 N 0.534211800 0.850516110 0.996357060 O1 O 0.827142190 1.255376790 0.784954750 O2 O 0.654024470 1.285327860 0.848058730 O3 O 0.724052520 0.755494710 1.027507090 O4 O 0.550917680 0.785430990 1.090602330 O5 O 0.257045370 0.919036550 0.434152670 O6 O 0.430162480 0.889073570 0.371046550 H1 H 0.720684270 0.956243340 0.705823430 H2 H 0.644675930 0.927508400 0.576218340 H3 H 0.338695950 0.980438110 0.687767760 H4 H 0.749561030 0.879785340 0.810537030 H5 H 0.427067350 1.007036590 0.812866650 H6 H 0.786364950 1.058228170 0.723965460 H7 H 0.443578570 0.932720310 0.922083240 H8 H 0.480396420 1.111160350 0.835529580 H9 H 0.763603810 0.810397320 0.913436480 H10 H 0.472093290 0.860825140 1.019700970 H11 H 0.543400670 1.206487440 0.852020470 H12 H 0.834903160 1.156056960 0.745736850 H13 H 0.560409310 0.902798220 0.459522810 H14 H 0.268902030 0.953234060 0.565791420 #END data_TH5_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 19.4493 _cell_length_b 15.0168 _cell_length_c 19.506 _cell_angle_alpha 90.0 _cell_angle_beta 107.6043 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.213659410 1.177385630 0.713104540 C2 C 0.375794210 1.103660440 0.614527120 C3 C 0.093825130 1.087080220 0.676850770 C4 C 0.060029780 1.004145670 0.673892090 C5 C 0.310642940 1.081573840 0.700160380 C6 C 0.101282220 0.927939320 0.699959460 C7 C 0.334544290 1.179867960 0.588461250 C8 C 0.176373140 0.934587410 0.729010630 C9 C 0.256226240 1.184156280 0.792854930 C10 C 0.281025180 1.206909710 0.618579990 C11 C 0.290006730 1.036349530 0.761347420 C12 C 0.209291210 1.016699840 0.731721090 C13 C 0.299081900 1.250921530 0.910213960 C14 C 0.167964020 1.093044210 0.705607920 C15 C 0.256842490 1.255362520 0.838001880 C16 C 0.269317160 1.157917850 0.674046340 C17 C 0.363571240 1.054412600 0.670741140 C18 C 0.339396110 1.102876720 0.890162420 C19 C 0.297555580 1.107813600 0.818969260 C20 C 0.340338290 1.174718430 0.936280560 C21 C 0.386436540 1.239966820 1.058471700 C22 C 0.341243950 1.323445360 1.029916200 C23 C 0.399781600 1.206212510 0.498982490 C24 C 0.444965440 1.122724330 0.527532520 C25 C -0.008041380 0.832733810 0.668467470 C26 C -0.053231190 0.916213940 0.639906410 N1 N -0.014501160 0.994436320 0.645443220 N2 N 0.065410090 0.846813870 0.695937920 N3 N 0.301641590 1.320798110 0.957989150 N4 N 0.381563600 1.173182410 1.008483290 N5 N 0.348544820 1.226832830 0.532477400 N6 N 0.428455710 1.079213390 0.582974600 O1 O 0.340643300 1.386664420 1.067962460 O2 O 0.423475970 1.233632920 1.120310450 O3 O 0.408716060 1.250372900 0.450662510 O4 O 0.491537550 1.097322160 0.502992580 O5 O -0.035168830 0.760144690 0.666829200 O6 O -0.118007240 0.913173760 0.614466070 H1 H 0.181584230 1.236642520 0.692834860 H2 H 0.061394200 1.145663550 0.656527910 H3 H 0.207809510 0.875186060 0.749041930 H4 H 0.249391730 1.266002640 0.598005940 H5 H 0.322085190 0.977094010 0.781613660 H6 H 0.225102620 1.314659840 0.818363610 H7 H 0.395806050 0.995523100 0.690526690 H8 H 0.371531050 1.044195230 0.910880570 H9 H 0.319190330 1.282013030 0.513090060 H10 H 0.458673170 1.024325120 0.601230220 H11 H 0.411637370 1.118594860 1.028085620 H12 H 0.272136980 1.376272590 0.939941900 H13 H -0.045005390 1.048876220 0.626398730 H14 H 0.094483510 0.791192940 0.714548980 #END data_TH5_01975 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 17.7843 _cell_length_b 17.7843 _cell_length_c 17.7843 _cell_angle_alpha 107.9266 _cell_angle_beta 107.9266 _cell_angle_gamma 107.9266 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.294172690 0.698721650 0.285118750 C2 C 0.311138110 0.453139190 0.194988740 C3 C 0.320098130 0.793418150 0.201132010 C4 C 0.293682120 0.799161630 0.121119730 C5 C 0.235718660 0.543493580 0.183209750 C6 C 0.221765160 0.727430340 0.044868730 C7 C 0.383053460 0.524868380 0.271240830 C8 C 0.176190860 0.649879870 0.048549690 C9 C 0.208423410 0.672840820 0.294484280 C10 C 0.381055180 0.606365160 0.303502380 C11 C 0.161075090 0.565966500 0.143999910 C12 C 0.202705240 0.644770110 0.127789080 C13 C 0.114021790 0.680564220 0.365713650 C14 C 0.274751090 0.716631720 0.204178290 C15 C 0.197585210 0.712540750 0.367926080 C16 C 0.307764800 0.615353160 0.259598440 C17 C 0.237145190 0.462827790 0.150916020 C18 C 0.053679020 0.568998870 0.215350380 C19 C 0.136376610 0.600977670 0.218096670 C20 C 0.042105990 0.608829400 0.289465520 C21 C -0.058567480 0.613439650 0.359313860 C22 C 0.020213890 0.692020060 0.442841510 C23 C 0.464152410 0.435084020 0.286962410 C24 C 0.385374270 0.356508590 0.203425430 C25 C 0.237929880 0.809133890 -0.044320580 C26 C 0.316716620 0.887710170 0.039208090 N1 N 0.337098210 0.874996950 0.114416600 N2 N 0.197786470 0.736043590 -0.033292440 N3 N 0.099488800 0.718159240 0.437893670 N4 N -0.039822210 0.579195820 0.290190570 N5 N 0.455277450 0.512249410 0.312956560 N6 N 0.315964790 0.373298340 0.165250700 O1 O 0.012878080 0.728067810 0.507981130 O2 O -0.131539400 0.584031650 0.354860510 O3 O 0.529033250 0.429325870 0.326755850 O4 O 0.384627260 0.285290330 0.173615710 O5 O 0.213217390 0.811542550 -0.114446230 O6 O 0.357649980 0.955580450 0.038671340 H1 H 0.350093740 0.754496330 0.344410250 H2 H 0.375855100 0.849326900 0.259776970 H3 H 0.120608210 0.594732240 -0.010859430 H4 H 0.437074260 0.661475910 0.362582350 H5 H 0.105157120 0.510187610 0.084709340 H6 H 0.252821710 0.768107270 0.427278810 H7 H 0.181820170 0.406883390 0.091944470 H8 H -0.002425620 0.513503140 0.156654500 H9 H 0.507707060 0.563448280 0.368100760 H10 H 0.264531410 0.320903110 0.110262110 H11 H -0.092381370 0.527448030 0.235600380 H12 H 0.150797790 0.770008730 0.493429850 H13 H 0.389165980 0.927338930 0.168926740 H14 H 0.145981050 0.684791200 -0.088907050 #END data_TH5_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 51.676 _cell_length_b 12.548 _cell_length_c 12.3056 _cell_angle_alpha 90.0 _cell_angle_beta 123.838 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.152795530 0.175194480 0.126440450 C2 C 0.191224710 -0.138834020 0.172744900 C3 C 0.151081430 0.299834300 -0.046527190 C4 C 0.140243180 0.316863620 -0.177869180 C5 C 0.150109830 -0.009803100 0.058375360 C6 C 0.121491090 0.240134180 -0.272485520 C7 C 0.209976430 -0.062107110 0.267363500 C8 C 0.113558480 0.146294030 -0.235858260 C9 C 0.122469790 0.153822840 0.116900890 C10 C 0.198639890 0.041395670 0.257096460 C11 C 0.118090990 0.033188830 -0.048666590 C12 C 0.124356480 0.130124870 -0.106012140 C13 C 0.084246750 0.172864480 0.169148000 C14 C 0.143141940 0.206994010 -0.011225210 C15 C 0.112897200 0.201633710 0.190114490 C16 C 0.168895660 0.067063410 0.153163070 C17 C 0.161115770 -0.112142750 0.067757680 C18 C 0.075375110 0.048088140 0.000795890 C19 C 0.103684170 0.076951730 0.022116900 C20 C 0.065495570 0.096130080 0.074538770 C21 C 0.025217470 0.112175250 0.123954530 C22 C 0.045759100 0.196231710 0.227598170 C23 C 0.253232150 -0.191525940 0.389698280 C24 C 0.232691180 -0.275575810 0.286039390 C25 C 0.117633300 0.349780090 -0.448680480 C26 C 0.138177580 0.433830360 -0.345030040 N1 N 0.147559270 0.409019300 -0.218688450 N2 N 0.111234430 0.260383640 -0.401973190 N3 N 0.073499660 0.218591130 0.240235010 N4 N 0.037176380 0.069941920 0.056966020 N5 N 0.239775180 -0.092160880 0.370128270 N6 N 0.203449670 -0.240793660 0.186846090 O1 O 0.038054160 0.239379880 0.293044530 O2 O 0.000396750 0.085309300 0.103038520 O3 O 0.279278570 -0.211468370 0.481536260 O4 O 0.241625640 -0.365538460 0.291507250 O5 O 0.107859160 0.361540150 -0.562740900 O6 O 0.145522270 0.515610940 -0.372733290 H1 H 0.167377000 0.234855000 0.200013930 H2 H 0.165583420 0.359738530 0.025948560 H3 H 0.099029640 0.087402950 -0.309868340 H4 H 0.213345590 0.100197160 0.330866030 H5 H 0.103511260 -0.026477680 -0.122234420 H6 H 0.127236800 0.261122590 0.263593440 H7 H 0.146788710 -0.172134470 -0.004957890 H8 H 0.060684020 -0.011226020 -0.072199840 H9 H 0.253587880 -0.037609150 0.439215210 H10 H 0.190180420 -0.297053470 0.119271830 H11 H 0.023381520 0.014659870 -0.011012050 H12 H 0.086788400 0.274124400 0.308909220 H13 H 0.161085550 0.465149360 -0.151464050 H14 H 0.097674760 0.205702800 -0.471403110 #END data_TH5_01977 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 14.6468 _cell_length_b 46.4395 _cell_length_c 21.3335 _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 0.646711420 0.395761740 0.616774660 C2 C 0.358592870 0.408018020 0.587037120 C3 C 0.756384660 0.410203330 0.526073790 C4 C 0.789081480 0.431968940 0.486509180 C5 C 0.509340700 0.425545890 0.610398880 C6 C 0.754644740 0.460034530 0.491634570 C7 C 0.393027870 0.379952460 0.581913870 C8 C 0.687473350 0.466363640 0.536328460 C9 C 0.662365300 0.408956990 0.681532730 C10 C 0.486292370 0.374729860 0.591125110 C11 C 0.582977520 0.447703080 0.626260340 C12 C 0.655581720 0.444752810 0.575187940 C13 C 0.714029250 0.411170910 0.788454650 C14 C 0.690082050 0.416636620 0.570054140 C15 C 0.705200250 0.396020380 0.731976790 C16 C 0.543838560 0.397429720 0.605264910 C17 C 0.417384230 0.430891500 0.601378550 C18 C 0.636283150 0.452179040 0.742235970 C19 C 0.627863400 0.437072980 0.686668510 C20 C 0.679587250 0.439235630 0.793581900 C21 C 0.731238010 0.442832360 0.904030550 C22 C 0.768964820 0.412088280 0.898414540 C23 C 0.239247310 0.360570480 0.557606880 C24 C 0.201525900 0.391316020 0.563213560 C25 C 0.855059820 0.477150260 0.405745270 C26 C 0.892778620 0.446404930 0.400127310 N1 N 0.855841130 0.426643510 0.441386880 N2 N 0.789131730 0.481010260 0.451314360 N3 N 0.756597820 0.399139460 0.840714970 N4 N 0.689875250 0.453504660 0.850647860 N5 N 0.332073770 0.357853390 0.567570970 N6 N 0.265367160 0.412219670 0.577500830 O1 O 0.806683040 0.400213420 0.941581820 O2 O 0.737540100 0.456572420 0.951872750 O3 O 0.190782210 0.340312580 0.545343370 O4 O 0.121636380 0.396673640 0.555613550 O5 O 0.881470080 0.496470190 0.372507660 O6 O 0.950607100 0.440109110 0.362204840 H1 H 0.673486260 0.373938440 0.612789880 H2 H 0.783500250 0.388548270 0.521723020 H3 H 0.661270650 0.488159770 0.539910190 H4 H 0.512254790 0.352923440 0.587049370 H5 H 0.556195820 0.469525560 0.630244550 H6 H 0.732100130 0.374305250 0.728499940 H7 H 0.390031970 0.452536580 0.605239670 H8 H 0.609857870 0.473914120 0.746697400 H9 H 0.355942200 0.337470210 0.563719560 H10 H 0.239504110 0.432371250 0.581044140 H11 H 0.665350190 0.473786180 0.855058300 H12 H 0.781806020 0.378886680 0.837722480 H13 H 0.881355350 0.406476980 0.437125410 H14 H 0.764918710 0.501378630 0.454459610 #END data_TH5_01978 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.3175 _cell_length_b 18.3459 _cell_length_c 19.7363 _cell_angle_alpha 90.0 _cell_angle_beta 81.2927 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.114834060 0.617400970 0.201645250 C2 C 0.167876430 0.838791030 0.267143320 C3 C 0.039836230 0.519244100 0.296375320 C4 C -0.071304900 0.494806100 0.352262320 C5 C 0.006413910 0.734992610 0.245495160 C6 C -0.213537100 0.534642920 0.374104470 C7 C 0.310108080 0.798956040 0.245299190 C8 C -0.244774270 0.598960380 0.340083890 C9 C 0.006424640 0.625062960 0.146043110 C10 C 0.299951460 0.726659350 0.223441420 C11 C -0.148396380 0.691128580 0.242068840 C12 C -0.134429570 0.622690300 0.284973860 C13 C -0.075750970 0.609315550 0.035231660 C14 C 0.008058090 0.582780650 0.263091370 C15 C 0.036807950 0.597334000 0.080185520 C16 C 0.148902440 0.695084860 0.223613090 C17 C 0.015333030 0.806373520 0.267152130 C18 C -0.247793650 0.677055030 0.123888600 C19 C -0.136062350 0.664974150 0.167923580 C20 C -0.217977380 0.649156460 0.057071620 C21 C -0.309346380 0.634781950 -0.056123820 C22 C -0.153540590 0.591140190 -0.080049330 C23 C 0.483198040 0.904090850 0.266576970 C24 C 0.327386830 0.947727060 0.290512700 C25 C -0.301975240 0.445836640 0.467055190 C26 C -0.146158810 0.402200080 0.443131280 N1 N -0.045160630 0.431147320 0.387612510 N2 N -0.320682250 0.508316960 0.429924770 N3 N -0.051055130 0.582577530 -0.031665840 N4 N -0.326566170 0.659757840 0.010640780 N5 N 0.459238560 0.833378340 0.246142490 N6 N 0.183717320 0.910546140 0.288451700 O1 O -0.123561450 0.566243110 -0.137187960 O2 O -0.409183440 0.646232030 -0.093325770 O3 O 0.616770820 0.930113110 0.265814530 O4 O 0.331148740 1.010100640 0.309699740 O5 O -0.400575280 0.426570890 0.514983500 O6 O -0.114934180 0.346583060 0.471132080 H1 H 0.225431860 0.586426680 0.184660760 H2 H 0.149571680 0.487999870 0.279876140 H3 H -0.355240450 0.629393530 0.357403690 H4 H 0.410798190 0.696300150 0.206633660 H5 H -0.258986980 0.722107680 0.259053780 H6 H 0.146529240 0.566420080 0.062768740 H7 H -0.094026870 0.837690000 0.284158890 H8 H -0.358268990 0.707824640 0.140284750 H9 H 0.563016660 0.805300140 0.230508440 H10 H 0.082073270 0.939998130 0.304371460 H11 H -0.429820490 0.688420650 0.025678470 H12 H 0.051113490 0.553707170 -0.048173400 H13 H 0.057036430 0.401802490 0.372437130 H14 H -0.423915460 0.536501710 0.446290810 #END data_TH5_01979 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 37.1659 _cell_length_b 37.1659 _cell_length_c 12.371 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.095992540 0.079996710 0.372945720 C2 C 0.141663690 0.185326910 0.326592980 C3 C 0.068027520 0.048403720 0.205026180 C4 C 0.073167420 0.034822600 0.100497210 C5 C 0.143409780 0.120817230 0.311782910 C6 C 0.107120150 0.036966690 0.051568430 C7 C 0.107711860 0.183183150 0.375524860 C8 C 0.135968100 0.052695080 0.107116000 C9 C 0.125170710 0.060165020 0.436460950 C10 C 0.091581940 0.149581230 0.392569190 C11 C 0.158829510 0.083965280 0.282392820 C12 C 0.130659290 0.066033260 0.210254020 C13 C 0.150429440 0.024739620 0.580415300 C14 C 0.096645370 0.063884630 0.259272070 C15 C 0.120714470 0.041529760 0.532293550 C16 C 0.109396190 0.118669520 0.360800840 C17 C 0.159523040 0.153871150 0.294654190 C18 C 0.188655590 0.045823130 0.434393720 C19 C 0.159185240 0.062313980 0.387446240 C20 C 0.184382610 0.026885640 0.531491420 C21 C 0.212006560 -0.009532630 0.677577670 C22 C 0.174812560 -0.011882390 0.731173700 C23 C 0.104326500 0.249578030 0.393102910 C24 C 0.141518460 0.251926720 0.339490140 C25 C 0.084505870 0.007120310 -0.114395820 C26 C 0.047311250 0.004774170 -0.060799360 N1 N 0.045238130 0.018962130 0.042265480 N2 N 0.111008860 0.023115980 -0.052517430 N3 N 0.147418000 0.005621290 0.676960830 N4 N 0.213190710 0.009779680 0.582189820 N5 N 0.090926070 0.215161730 0.406001290 N6 N 0.156696610 0.219314360 0.311222530 O1 O 0.170057070 -0.027940120 0.814788260 O2 O 0.238236250 -0.023638030 0.716530720 O3 O 0.088106970 0.276056920 0.421742040 O4 O 0.156282620 0.280362430 0.323450820 O5 O 0.089990620 -0.004259370 -0.204298950 O6 O 0.021806880 -0.008556840 -0.106053570 H1 H 0.069592070 0.078330340 0.410992940 H2 H 0.041636610 0.046609160 0.242172960 H3 H 0.162142580 0.054221570 0.068507710 H4 H 0.065290930 0.148219010 0.430512640 H5 H 0.185230020 0.085634510 0.244347010 H6 H 0.094547100 0.039705410 0.570828980 H7 H 0.185798420 0.155827920 0.256847850 H8 H 0.215055320 0.047321810 0.397184800 H9 H 0.066397580 0.214040380 0.441438960 H10 H 0.181202620 0.221289000 0.275981520 H11 H 0.237876370 0.011093050 0.547812120 H12 H 0.123066990 0.003839080 0.713248980 H13 H 0.020562660 0.017226130 0.076539900 H14 H 0.135370850 0.024472590 -0.088905240 #END data_TH5_01980 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 12.1622 _cell_length_b 31.6845 _cell_length_c 19.3516 _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 0.258543970 0.349650490 0.056281580 C2 C 0.441502150 0.447059410 -0.047813290 C3 C 0.243436990 0.354359870 0.190221960 C4 C 0.208977830 0.377585170 0.247910850 C5 C 0.280009590 0.420949500 0.009821920 C6 C 0.157761800 0.416843440 0.238984230 C7 C 0.492717110 0.407801220 -0.038889290 C8 C 0.140954530 0.432917980 0.172359700 C9 C 0.152563800 0.346861110 0.014064270 C10 C 0.436947070 0.374967720 -0.005354970 C11 C 0.163758630 0.422306630 0.039760280 C12 C 0.175223350 0.409789040 0.115707360 C13 C 0.008617530 0.313665460 -0.051606030 C14 C 0.226529930 0.370459410 0.124650070 C15 C 0.106810890 0.310772550 -0.014027260 C16 C 0.331317880 0.381620620 0.018763650 C17 C 0.334460540 0.453526730 -0.023214160 C18 C 0.004331640 0.389329510 -0.031896730 C19 C 0.101256720 0.386190540 0.005119080 C20 C -0.042594870 0.352923810 -0.060537040 C21 C -0.193372750 0.320543640 -0.128638540 C22 C -0.137269620 0.277538050 -0.118857110 C23 C 0.661569250 0.432874630 -0.097894870 C24 C 0.605468360 0.475882290 -0.107665280 C25 C 0.137302550 0.426031570 0.365621880 C26 C 0.193415730 0.383027150 0.375400720 N1 N 0.224036810 0.362817150 0.315117000 N2 N 0.124826250 0.438866040 0.297825450 N3 N -0.040956530 0.278280160 -0.080991760 N4 N -0.140160310 0.354329810 -0.098294650 N5 N 0.599258070 0.402773730 -0.064178830 N6 N 0.500044520 0.478820870 -0.081471270 O1 O -0.175147640 0.245480030 -0.142729890 O2 O -0.278000470 0.324312820 -0.160649660 O3 O 0.753645390 0.426084470 -0.118372510 O4 O 0.650809990 0.504924500 -0.136275190 O5 O 0.106517150 0.446971560 0.414015370 O6 O 0.209390520 0.368140500 0.431941590 H1 H 0.298369620 0.319124540 0.063221030 H2 H 0.282999810 0.324001850 0.197699380 H3 H 0.101229300 0.463341100 0.166017620 H4 H 0.477338500 0.344698350 0.001289760 H5 H 0.123939880 0.452833650 0.032817790 H6 H 0.145792500 0.280229270 -0.007415990 H7 H 0.295556610 0.484036960 -0.030390810 H8 H -0.035973770 0.419566960 -0.039113420 H9 H 0.637308610 0.374596350 -0.058118680 H10 H 0.464128940 0.507343900 -0.088294750 H11 H -0.178099380 0.382458980 -0.105176480 H12 H -0.004923610 0.249710630 -0.074981990 H13 H 0.260920560 0.334517490 0.322380660 H14 H 0.087728970 0.467263380 0.292197390 #END data_TH5_01981 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.333 _cell_length_b 15.6458 _cell_length_c 33.3252 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.576706060 0.505053190 0.604574890 C2 C 0.779626340 0.490672760 0.713579280 C3 C 0.378720800 0.589208560 0.606942250 C4 C 0.321441710 0.667133000 0.614021010 C5 C 0.710535470 0.564742280 0.654853780 C6 C 0.386909400 0.739351490 0.625164430 C7 C 0.714163030 0.418453530 0.702435560 C8 C 0.509723800 0.733720390 0.629241910 C9 C 0.668568950 0.530514250 0.573186960 C10 C 0.646525240 0.419620810 0.667241790 C11 C 0.697869150 0.638708580 0.625198570 C12 C 0.565548310 0.656562290 0.622200100 C13 C 0.778107740 0.521696780 0.511499120 C14 C 0.499962510 0.584213710 0.611035750 C15 C 0.690134420 0.490030620 0.537031950 C16 C 0.644951440 0.492393320 0.643690330 C17 C 0.777525500 0.564137420 0.689541020 C18 C 0.821146540 0.634535530 0.559331540 C19 C 0.734158520 0.602861510 0.584350980 C20 C 0.843581290 0.593911300 0.522643440 C21 C 0.959544470 0.588208310 0.459577470 C22 C 0.887823900 0.509098560 0.447370010 C23 C 0.782337940 0.338717010 0.762442750 C24 C 0.854042860 0.417834180 0.774652400 C25 C 0.205953760 0.828196310 0.628774890 C26 C 0.134235490 0.749081890 0.616570820 N1 N 0.199462350 0.675651850 0.610325000 N2 N 0.326281150 0.815548630 0.631912000 N3 N 0.803401290 0.483317610 0.474733290 N4 N 0.930236430 0.623206130 0.496322300 N5 N 0.718843120 0.346777960 0.727244070 N6 N 0.845662470 0.486673390 0.748829100 O1 O 0.904545630 0.472364960 0.416024710 O2 O 1.036002390 0.617390490 0.438399230 O3 O 0.781920430 0.274255210 0.782351380 O4 O 0.913352920 0.419290920 0.804735660 O5 O 0.159816370 0.896408860 0.635141010 O6 O 0.028345590 0.751379050 0.612773290 H1 H 0.525802490 0.448896750 0.595910560 H2 H 0.327220370 0.533685890 0.598328520 H3 H 0.559579550 0.790006440 0.637882590 H4 H 0.596164600 0.363375010 0.658886640 H5 H 0.748776530 0.694861470 0.633865360 H6 H 0.639954690 0.434087680 0.528120980 H7 H 0.828524510 0.619700890 0.698437290 H8 H 0.872335400 0.690395880 0.567674810 H9 H 0.672031500 0.294134800 0.719584470 H10 H 0.893390060 0.538337260 0.757265360 H11 H 0.978239000 0.675298310 0.503960070 H12 H 0.756852290 0.431106360 0.466278080 H13 H 0.151000430 0.624046640 0.602303690 H14 H 0.372371850 0.868248870 0.639980130 #END data_TH5_01982 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 46.0401 _cell_length_b 14.055 _cell_length_c 13.0187 _cell_angle_alpha 90.0 _cell_angle_beta 137.6032 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.395843630 0.908512740 0.514722670 C2 C 0.260192220 0.943756540 0.103138080 C3 C 0.420880850 0.902113130 0.770788450 C4 C 0.418316150 0.856379330 0.859534420 C5 C 0.321834000 0.849677650 0.311225400 C6 C 0.391734440 0.776542090 0.802264480 C7 C 0.286773540 1.023592680 0.160403280 C8 C 0.367688680 0.742357090 0.656187330 C9 C 0.408181440 0.826310830 0.475913270 C10 C 0.331172480 1.016153600 0.294020200 C11 C 0.346647900 0.760757160 0.408730260 C12 C 0.370408450 0.787924190 0.569360080 C13 C 0.448503820 0.743708970 0.451057310 C14 C 0.397038900 0.867904580 0.626734800 C15 C 0.441464590 0.825282700 0.492232070 C16 C 0.348463320 0.929658530 0.368596490 C17 C 0.277980840 0.856393730 0.179425120 C18 C 0.388271430 0.665529800 0.377617670 C19 C 0.381550760 0.746330080 0.418534280 C20 C 0.421920540 0.663874140 0.393777500 C21 C 0.462242300 0.574990930 0.365492920 C22 C 0.491362180 0.662447840 0.428235350 C23 C 0.224479510 1.124299310 -0.051428720 C24 C 0.195359690 1.036842890 -0.114153810 C25 C 0.412412590 0.760943140 1.039531280 C26 C 0.441529200 0.848406420 1.102263360 N1 N 0.441658470 0.887939240 1.005411670 N2 N 0.390165590 0.733284830 0.894471900 N3 N 0.481587740 0.738923070 0.465215940 N4 N 0.430090800 0.584272270 0.354250760 N5 N 0.267700510 1.109064380 0.080820430 N6 N 0.216209470 0.954409360 -0.030117390 O1 O 0.520664620 0.663751080 0.443814060 O2 O 0.467289520 0.503427540 0.328826120 O3 O 0.210364670 1.200737030 -0.113906820 O4 O 0.156983730 1.040420910 -0.228879010 O5 O 0.409336270 0.719657330 1.112481500 O6 O 0.462707640 0.879995470 1.227471910 H1 H 0.416512100 0.970592800 0.559250220 H2 H 0.441557030 0.963860990 0.816195070 H3 H 0.347209090 0.680503060 0.612926090 H4 H 0.351465110 1.078389710 0.337393870 H5 H 0.325976730 0.698681130 0.364192760 H6 H 0.462228720 0.886703790 0.536458740 H7 H 0.257119910 0.795023720 0.134132200 H8 H 0.367878290 0.603349520 0.333160380 H9 H 0.286488130 1.167337920 0.120792720 H10 H 0.196606260 0.897378980 -0.072843990 H11 H 0.411162900 0.526071980 0.312729610 H12 H 0.501049780 0.796030120 0.506404400 H13 H 0.460990080 0.945524980 1.048302410 H14 H 0.371110290 0.675557960 0.854658590 #END data_TH5_01983 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 19.5154 _cell_length_b 13.2863 _cell_length_c 13.2177 _cell_angle_alpha 90.0 _cell_angle_beta 78.2798 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.804157920 0.908712330 0.746998310 C2 C 0.626738470 0.987552460 0.615757770 C3 C 0.780132480 0.807648410 0.919273820 C4 C 0.753253540 0.720052880 0.971783370 C5 C 0.712324130 0.869817900 0.651765140 C6 C 0.724008260 0.644494230 0.919794800 C7 C 0.655984510 1.063111950 0.667742430 C8 C 0.721609410 0.656453490 0.815243500 C9 C 0.856060700 0.865567490 0.654857730 C10 C 0.713790700 1.041600840 0.711945500 C11 C 0.750032660 0.768875560 0.650781510 C12 C 0.748253540 0.743146220 0.764007780 C13 C 0.965904460 0.846598280 0.535086750 C14 C 0.777552970 0.818840520 0.816089810 C15 C 0.925141440 0.893945500 0.621478850 C16 C 0.741622130 0.945513160 0.703846000 C17 C 0.655267500 0.890400080 0.607917380 C18 C 0.866619910 0.742758730 0.517440620 C19 C 0.826762150 0.789874640 0.602772310 C20 C 0.936658480 0.771044850 0.483093480 C21 C 1.048514760 0.747947870 0.357212120 C22 C 1.080551740 0.830715960 0.414166310 C23 C 0.569142510 1.188013260 0.633039630 C24 C 0.537100070 1.105237310 0.576099880 C25 C 0.697573100 0.539143350 1.077855650 C26 C 0.729605150 0.621918660 1.134809200 N1 N 0.754539960 0.704990280 1.075771380 N2 N 0.697886730 0.558623530 0.975063600 N3 N 1.035780990 0.872337200 0.498239110 N4 N 0.979126170 0.725981440 0.397518010 N5 N 0.625916710 1.158675860 0.673667630 N6 N 0.569267040 1.012309660 0.572958600 O1 O 1.140660370 0.857147920 0.386933280 O2 O 1.081936430 0.705412880 0.282541700 O3 O 0.546061080 1.272581930 0.641393700 O4 O 0.487318070 1.120839600 0.537027080 O5 O 0.673872440 0.462662620 1.120428330 O6 O 0.732585090 0.614405730 1.224834820 H1 H 0.826897710 0.967466480 0.787421390 H2 H 0.802661710 0.865682970 0.960234400 H3 H 0.698857330 0.597509160 0.775717060 H4 H 0.736034510 1.100633660 0.752024480 H5 H 0.727289390 0.710126850 0.610356120 H6 H 0.948286860 0.952345230 0.661176210 H7 H 0.632235100 0.832451960 0.567505110 H8 H 0.844485620 0.684186120 0.476640110 H9 H 0.646471870 1.214019860 0.710965010 H10 H 0.547580030 0.958522460 0.535183080 H11 H 0.958736020 0.671292970 0.359181200 H12 H 1.057627140 0.926776930 0.534987030 H13 H 0.775488290 0.758905910 1.114350390 H14 H 0.676604460 0.503406790 0.938555520 #END data_TH5_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 12.0147 _cell_length_b 28.5693 _cell_length_c 23.2976 _cell_angle_alpha 90.0 _cell_angle_beta 45.6486 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.476731460 0.909601800 0.891979460 C2 C 0.369661150 0.775631090 0.855749670 C3 C 0.449962180 0.917641500 1.012472110 C4 C 0.497201850 0.902336730 1.049863150 C5 C 0.537582370 0.828124620 0.846999270 C6 C 0.608753330 0.866769120 1.014735960 C7 C 0.258112180 0.811198540 0.890873930 C8 C 0.673178000 0.846468180 0.942182520 C9 C 0.632275120 0.922345700 0.808143310 C10 C 0.286895660 0.855486460 0.904061100 C11 C 0.683180760 0.843775840 0.826968730 C12 C 0.625889810 0.861781420 0.905685270 C13 C 0.817198770 0.969871450 0.690354490 C14 C 0.514139000 0.897413980 0.940875140 C15 C 0.668171520 0.963693250 0.767314800 C16 C 0.425830420 0.863756120 0.882188810 C17 C 0.510116660 0.784312950 0.833772610 C18 C 0.891384640 0.892520140 0.697019840 C19 C 0.744027340 0.886713200 0.772950910 C20 C 0.928747190 0.934302950 0.655224600 C21 C 1.124585730 0.981628170 0.532172120 C22 C 1.002387410 1.020591260 0.570654250 C23 C 0.079815130 0.758756680 0.901521230 C24 C 0.202008260 0.719792070 0.863050230 C25 C 0.596480770 0.870169050 1.125446990 C26 C 0.474271150 0.909129430 1.163930690 N1 N 0.436208850 0.921532250 1.122065240 N2 N 0.652296860 0.852632470 1.054020300 N3 N 0.859423270 1.010852570 0.646610640 N4 N 1.075507370 0.941950190 0.578557620 N5 N 0.120041720 0.801009140 0.911790070 N6 N 0.336132330 0.732111500 0.843743280 O1 O 1.030151280 1.057063260 0.536563710 O2 O 1.254161770 0.985643000 0.466028050 O3 O -0.042500310 0.752634730 0.921241790 O4 O 0.181487530 0.681206080 0.850728630 O5 O 0.640091010 0.856034980 1.155833920 O6 O 0.416052230 0.927451400 1.226384040 H1 H 0.389990950 0.937257680 0.919292430 H2 H 0.363534850 0.945198440 1.040164720 H3 H 0.759449750 0.818957260 0.915493560 H4 H 0.199768660 0.882777200 0.931293970 H5 H 0.769914290 0.816117730 0.799655580 H6 H 0.582671570 0.991446140 0.793967090 H7 H 0.595697720 0.756538230 0.806619280 H8 H 0.978585280 0.865204770 0.669282990 H9 H 0.038380740 0.826346770 0.937208900 H10 H 0.415574380 0.706079270 0.818438750 H11 H 1.157287990 0.916581160 0.552410040 H12 H 0.780091610 1.036851540 0.671196220 H13 H 0.355523690 0.947244590 1.148160560 H14 H 0.732734460 0.826979730 1.029378800 #END data_TH5_01985 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.1131 _cell_length_b 21.7614 _cell_length_c 16.6734 _cell_angle_alpha 90.0 _cell_angle_beta 67.8534 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.322760340 0.366780020 0.285476520 C2 C 0.420441970 0.358430260 0.009260010 C3 C 0.452651990 0.435109890 0.343577350 C4 C 0.496839840 0.493804410 0.349087590 C5 C 0.331267700 0.408781640 0.147233260 C6 C 0.466201190 0.543895790 0.308802540 C7 C 0.451077040 0.308338120 0.049544300 C8 C 0.391345890 0.535344700 0.262963020 C9 C 0.188476310 0.378447460 0.319339900 C10 C 0.421463640 0.308631560 0.139297150 C11 C 0.266057160 0.459484560 0.210919220 C12 C 0.348134680 0.477259940 0.257844730 C13 C -0.018740680 0.362093580 0.406352030 C14 C 0.378826770 0.427078250 0.298204100 C15 C 0.101067970 0.345292120 0.382623090 C16 C 0.361960580 0.358599680 0.187590300 C17 C 0.360157830 0.408869860 0.058684650 C18 C 0.039756390 0.445521630 0.302005920 C19 C 0.157781100 0.428628020 0.278979980 C20 C -0.049380860 0.412181970 0.366063300 C21 C -0.264405030 0.397673690 0.453873650 C22 C -0.230840330 0.342802620 0.498006000 C23 C 0.544406900 0.254086170 -0.090788580 C24 C 0.510856710 0.308963360 -0.134920230 C25 C 0.586441780 0.615016590 0.359344800 C26 C 0.620012830 0.560142410 0.403469680 N1 N 0.571556940 0.504423640 0.393989420 N2 N 0.512207940 0.601457390 0.315950740 N3 N -0.110311740 0.330239240 0.469735110 N4 N -0.169666500 0.427266620 0.391687250 N5 N 0.511010560 0.259146750 -0.002140610 N6 N 0.451657170 0.356179330 -0.080175650 O1 O -0.305043950 0.312966410 0.553439670 O2 O -0.366569290 0.413557610 0.472551080 O3 O 0.596302760 0.209808970 -0.131142610 O4 O 0.534813810 0.310409310 -0.212042640 O5 O 0.622737240 0.666251890 0.362606520 O6 O 0.684287460 0.565658820 0.443486010 H1 H 0.346583740 0.327829340 0.316799390 H2 H 0.476909740 0.396641150 0.374998960 H3 H 0.368174250 0.574427730 0.232011270 H4 H 0.445593020 0.269623740 0.169845490 H5 H 0.242236930 0.498432780 0.179590270 H6 H 0.123833020 0.306442660 0.414211740 H7 H 0.336848910 0.447413780 0.026864440 H8 H 0.015083850 0.484219520 0.271217660 H9 H 0.533718290 0.222639310 0.026037530 H10 H 0.430127180 0.392020970 -0.110179150 H11 H -0.193165940 0.463330290 0.363173490 H12 H -0.089559280 0.293957170 0.499401220 H13 H 0.594479150 0.468691440 0.423406870 H14 H 0.490869600 0.638072010 0.287194950 #END data_TH5_01986 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.9137 _cell_length_b 17.059 _cell_length_c 40.8656 _cell_angle_alpha 90.0 _cell_angle_beta 30.4871 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.227835580 0.269722620 0.345294590 C2 C -0.043683420 0.458227640 0.479328490 C3 C 0.334643240 0.199046700 0.350331020 C4 C 0.315757460 0.155436880 0.386941240 C5 C 0.012147710 0.321413970 0.452351930 C6 C 0.187484850 0.135536580 0.450906090 C7 C 0.084586170 0.478128470 0.415363900 C8 C 0.077964060 0.159227300 0.478328140 C9 C 0.153518520 0.220283030 0.351289160 C10 C 0.177002400 0.419112810 0.369715540 C11 C -0.009561430 0.232893820 0.463675660 C12 C 0.097495190 0.202256540 0.441853770 C13 C 0.119446500 0.150250050 0.315206350 C14 C 0.225999840 0.222191450 0.377772880 C15 C 0.200771730 0.195513440 0.301414570 C16 C 0.140650230 0.341350590 0.388272040 C17 C -0.079677810 0.379289560 0.497714280 C18 C -0.055909930 0.155699190 0.429409810 C19 C 0.025011880 0.200348920 0.415369860 C20 C -0.008828960 0.130354140 0.379171110 C21 C -0.049947050 0.057227960 0.344971320 C22 C 0.090571540 0.079025480 0.274900870 C23 C 0.033030620 0.620085280 0.440173960 C24 C -0.107482000 0.598284560 0.510247020 C25 C 0.273999960 0.065816360 0.463356300 C26 C 0.414517140 0.087621830 0.393286830 N1 N 0.421810390 0.130648800 0.361629520 N2 N 0.173329370 0.092100230 0.485538400 N3 N 0.162192660 0.123776580 0.266756720 N4 N -0.086298180 0.085237790 0.390666460 N5 N 0.116084830 0.557393260 0.399214390 N6 N -0.132393750 0.518842770 0.523120900 O1 O 0.134652160 0.058304760 0.230330650 O2 O -0.122924640 0.018336080 0.358776210 O3 O 0.067741980 0.687389970 0.422487340 O4 O -0.189830370 0.647426260 0.550941920 O5 O 0.253714110 0.028355710 0.496431130 O6 O 0.511300710 0.068335040 0.367986250 H1 H 0.327575390 0.285198310 0.295557500 H2 H 0.434353630 0.214142290 0.300856760 H3 H -0.020918480 0.143516230 0.527886070 H4 H 0.276041180 0.435148610 0.320324780 H5 H -0.109304070 0.217424240 0.513413870 H6 H 0.299914770 0.210592780 0.251732380 H7 H -0.179232750 0.364514520 0.547354100 H8 H -0.155366330 0.139976360 0.478759380 H9 H 0.208340960 0.572669470 0.353201440 H10 H -0.225390450 0.505376040 0.569491250 H11 H -0.179153070 0.070402860 0.436617730 H12 H 0.254596040 0.137685060 0.220326560 H13 H 0.515034600 0.144587300 0.315502060 H14 H 0.081295930 0.077289140 0.531790580 #END data_TH5_01987 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 19.6811 _cell_length_b 19.6811 _cell_length_c 19.6811 _cell_angle_alpha 115.8941 _cell_angle_beta 115.8941 _cell_angle_gamma 115.8941 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.200038030 0.370474070 0.568708680 C2 C 0.580021090 0.678068570 0.835842830 C3 C 0.126973980 0.282920390 0.621008210 C4 C 0.124608840 0.301748860 0.696912310 C5 C 0.393600040 0.584290560 0.753890160 C6 C 0.183788310 0.413138030 0.793070940 C7 C 0.520842590 0.566681650 0.739683390 C8 C 0.245397650 0.505816020 0.813428110 C9 C 0.153158700 0.405680830 0.529264270 C10 C 0.397194950 0.463590220 0.650185970 C11 C 0.309563860 0.576624800 0.746671600 C12 C 0.247282990 0.486469250 0.738080590 C13 C 0.030231440 0.385167730 0.392240960 C14 C 0.187994520 0.374877960 0.641746710 C15 C 0.062621570 0.339809110 0.413248750 C16 C 0.334314750 0.472701720 0.657558300 C17 C 0.515616400 0.686486210 0.842608600 C18 C 0.181048640 0.562706890 0.605663740 C19 C 0.212447820 0.517273540 0.625596760 C20 C 0.089415680 0.496560040 0.488399040 C21 C -0.034532560 0.480622920 0.351660040 C22 C -0.099363410 0.358599360 0.246323310 C23 C 0.710228800 0.658137340 0.819644620 C24 C 0.775059350 0.780157560 0.924990820 C25 C 0.121251570 0.342982190 0.854456070 C26 C 0.056430800 0.220962580 0.749123530 N1 N 0.064456070 0.212119690 0.680023170 N2 N 0.179096170 0.427895820 0.866296780 N3 N -0.060376430 0.322433000 0.277084340 N4 N 0.054275710 0.538218960 0.463357670 N5 N 0.588453190 0.562487200 0.736571540 N6 N 0.703088170 0.778259850 0.922839510 O1 O -0.178712780 0.298996490 0.144087700 O2 O -0.059885080 0.522668910 0.337179820 O3 O 0.762586600 0.647268850 0.810665690 O4 O 0.881431130 0.870945050 1.003786160 O5 O 0.121293850 0.362658780 0.921806210 O6 O 0.002478750 0.138983830 0.728724440 H1 H 0.154023940 0.283862500 0.493938660 H2 H 0.080867620 0.196355180 0.546822520 H3 H 0.290918530 0.591706300 0.888120280 H4 H 0.352243920 0.377796090 0.576127850 H5 H 0.355586140 0.663240700 0.821444800 H6 H 0.016240280 0.253484260 0.338180540 H7 H 0.562285910 0.773145830 0.917422240 H8 H 0.226299060 0.648842850 0.679469860 H9 H 0.546951190 0.482672580 0.667671280 H10 H 0.747056490 0.859316480 0.992824090 H11 H 0.096195380 0.618519850 0.531887300 H12 H -0.103924260 0.241860360 0.206737330 H13 H 0.021315620 0.131202420 0.610960030 H14 H 0.221414080 0.507848740 0.936103910 #END data_TH5_01988 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 15.1777 _cell_length_b 46.7511 _cell_length_c 12.2294 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.010166080 0.561276300 0.945682620 C2 C 0.121039980 0.635326480 1.103355270 C3 C -0.158692250 0.553083630 0.965582300 C4 C -0.244045820 0.563518500 0.947812690 C5 C 0.040004200 0.612569920 0.958423680 C6 C -0.256367150 0.590132540 0.897273720 C7 C 0.133364330 0.608712710 1.153892530 C8 C -0.183347950 0.606339870 0.864454680 C9 C 0.049451990 0.562591230 0.830698640 C10 C 0.098675710 0.583904660 1.106134020 C11 C -0.012636330 0.610531550 0.852150120 C12 C -0.099336080 0.595881080 0.882309310 C13 C 0.125506880 0.545565140 0.670876830 C14 C -0.086992550 0.569218680 0.932937640 C15 C 0.093316560 0.540841640 0.776737070 C16 C 0.052348860 0.585908090 1.009053450 C17 C 0.074015310 0.637161230 1.005003240 C18 C 0.068670640 0.594097740 0.675610700 C19 C 0.037111520 0.589253720 0.780069190 C20 C 0.113191420 0.572179600 0.620340270 C21 C 0.191000420 0.555874270 0.453231990 C22 C 0.204494260 0.526719600 0.508594180 C23 C 0.217488580 0.630923450 1.305638630 C24 C 0.203980600 0.660078560 1.250281590 C25 C -0.418830500 0.585506320 0.910271320 C26 C -0.405332660 0.556352680 0.965642760 N1 N -0.318562570 0.548122830 0.979133010 N2 N -0.342431150 0.599678010 0.881234080 N3 N 0.170167210 0.524377150 0.612869220 N4 N 0.146313150 0.575933800 0.514974070 N5 N 0.180564270 0.607889580 1.251649200 N6 N 0.156697140 0.659443650 1.153747020 O1 O 0.242490380 0.507318200 0.463650280 O2 O 0.217740790 0.560760210 0.362158550 O3 O 0.257617930 0.628473650 1.390353040 O4 O 0.232846530 0.681919090 1.288883160 O5 O -0.491293310 0.595219760 0.893596300 O6 O -0.466549740 0.541778440 0.995109920 H1 H 0.019748930 0.540582230 0.984981380 H2 H -0.149877120 0.532454790 1.004770270 H3 H -0.193609550 0.626915840 0.825402990 H4 H 0.108586850 0.563407680 1.145925070 H5 H -0.022214970 0.631226610 0.812857400 H6 H 0.103200300 0.520160610 0.815122410 H7 H 0.064851740 0.657868170 0.966546890 H8 H 0.059488380 0.614621970 0.635755150 H9 H 0.190003700 0.588821350 1.289100060 H10 H 0.148330520 0.678813150 1.118211860 H11 H 0.137920250 0.595039530 0.477418560 H12 H 0.179570580 0.505045640 0.648307640 H13 H -0.310705660 0.528868060 1.015742740 H14 H -0.352370820 0.618859300 0.844840900 #END data_TH5_01989 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 16.1376 _cell_length_b 20.0659 _cell_length_c 11.5385 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.920804700 0.261049250 0.647457010 C2 C 0.723825400 0.374420510 0.803820450 C3 C 1.033139090 0.326511990 0.532397970 C4 C 1.095021800 0.375491590 0.533764620 C5 C 0.864041560 0.333903110 0.797661180 C6 C 1.112759600 0.409922420 0.636522840 C7 C 0.706086170 0.339988320 0.701065530 C8 C 1.068631610 0.395411120 0.738020630 C9 C 0.948847420 0.215075460 0.745541250 C10 C 0.767901140 0.302309100 0.646477700 C11 C 0.953631210 0.324771110 0.837633790 C12 C 1.007653200 0.346998070 0.735904280 C13 C 0.983890110 0.111598860 0.838691160 C14 C 0.989884510 0.312504070 0.632960860 C15 C 0.957351940 0.146558800 0.740335370 C16 C 0.846271040 0.299409930 0.694718960 C17 C 0.803398260 0.371209940 0.852101180 C18 C 0.992837140 0.215453770 0.945961330 C19 C 0.966614480 0.249567950 0.848487060 C20 C 1.001622410 0.146028500 0.941451730 C21 C 1.038582290 0.040981030 1.042272390 C22 C 1.019154430 0.003264590 0.929703790 C23 C 0.560717980 0.380129520 0.702619130 C24 C 0.580152890 0.417854180 0.815178970 C25 C 1.221945830 0.476474070 0.539073880 C26 C 1.202510080 0.438760070 0.426503950 N1 N 1.140449070 0.391551030 0.434849170 N2 N 1.174808920 0.458249210 0.633904730 N3 N 0.993489200 0.042546350 0.838116780 N4 N 1.027836240 0.109241640 1.037180810 N5 N 0.626093800 0.344586370 0.656114290 N6 N 0.660454850 0.411281270 0.855169570 O1 O 1.025970390 -0.056501640 0.922420660 O2 O 1.061597720 0.012638130 1.128764350 O3 O 0.492944630 0.381661520 0.658405350 O4 O 0.528574460 0.450822170 0.864734110 O5 O 1.274760900 0.518999350 0.543695880 O6 O 1.239126660 0.449869170 0.337336790 H1 H 0.907010140 0.234276580 0.567556120 H2 H 1.019893850 0.300147170 0.452396190 H3 H 1.082845750 0.422355260 0.817108230 H4 H 0.753523810 0.275843390 0.566960410 H5 H 0.967419340 0.351545180 0.917535440 H6 H 0.943786400 0.119429940 0.661215730 H7 H 0.816483210 0.398048820 0.931676830 H8 H 1.006723850 0.241629640 1.025938170 H9 H 0.612354970 0.319987460 0.581955430 H10 H 0.672338860 0.436415790 0.929411990 H11 H 1.040877450 0.133418600 1.112002990 H12 H 0.980910220 0.016997020 0.764529230 H13 H 1.128328190 0.367111920 0.359981880 H14 H 1.188313460 0.483532220 0.707449690 #END data_TH5_01990 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 23.663 _cell_length_b 8.0738 _cell_length_c 29.3237 _cell_angle_alpha 90.0 _cell_angle_beta 37.8655 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.121102990 0.790848140 0.313133160 C2 C 0.009460970 1.263889200 0.423417910 C3 C 0.112991330 0.710797560 0.232415550 C4 C 0.137531450 0.749156540 0.171791860 C5 C 0.127492430 1.092679590 0.315227500 C6 C 0.190440040 0.890461710 0.128875500 C7 C -0.043446300 1.122585910 0.466334990 C8 C 0.218861320 0.993558060 0.146539320 C9 C 0.214864700 0.788129910 0.277066420 C10 C -0.010438650 0.965463650 0.433282820 C11 C 0.219021120 1.052365420 0.233707970 C12 C 0.194333040 0.954786650 0.206468390 C13 C 0.336716470 0.681166770 0.246546460 C14 C 0.141330400 0.813224210 0.249461400 C15 C 0.248817240 0.664439640 0.283395230 C16 C 0.074488700 0.951120950 0.358221630 C17 C 0.095434410 1.248224480 0.347402260 C18 C 0.354685450 0.947201570 0.197525130 C19 C 0.267868110 0.929693270 0.234074520 C20 C 0.389622800 0.822476060 0.203634390 C21 C 0.517703330 0.718827150 0.170160180 C22 C 0.459745350 0.564031630 0.217170690 C23 C -0.167578610 1.292449920 0.579868200 C24 C -0.109623780 1.447245720 0.532852210 C25 C 0.188976700 0.831062320 0.046820550 C26 C 0.131011120 0.676275100 0.093837490 N1 N 0.110764870 0.650134550 0.152216110 N2 N 0.213254480 0.923862960 0.069081910 N3 N 0.374199870 0.560201120 0.251069940 N4 N 0.476685900 0.833941790 0.167945110 N5 N -0.128558940 1.143976430 0.541739330 N6 N -0.026067150 1.417698350 0.458604780 O1 O 0.487446010 0.453970670 0.223779050 O2 O 0.593695310 0.737713820 0.137593210 O3 O -0.241928340 1.300889840 0.645488610 O4 O -0.135694500 1.584651500 0.559300140 O5 O 0.211454320 0.868255890 -0.005788270 O6 O 0.105187400 0.584518860 0.080404880 H1 H 0.079961820 0.680975300 0.346505330 H2 H 0.072019310 0.601114110 0.265278570 H3 H 0.259798810 1.102649220 0.112960740 H4 H -0.051939870 0.856868820 0.467003260 H5 H 0.260157340 1.162245800 0.200340740 H6 H 0.208422610 0.554557630 0.316473610 H7 H 0.135848690 1.358398380 0.314678740 H8 H 0.396200790 1.056098930 0.164167100 H9 H -0.167544010 1.043069210 0.573447620 H10 H 0.011357840 1.520871730 0.428327270 H11 H 0.515700700 0.935272340 0.136751800 H12 H 0.336798880 0.457452990 0.281860730 H13 H 0.072520590 0.547682050 0.182699620 H14 H 0.251433080 1.025480990 0.037577150 #END data_TH5_01991 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 10.6233 _cell_length_b 10.564 _cell_length_c 30.4097 _cell_angle_alpha 90.0 _cell_angle_beta 107.2949 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.965276760 0.439931340 0.114196250 C2 C 1.244108530 0.737748990 0.169418050 C3 C 0.907307470 0.287387500 0.172545620 C4 C 0.856228840 0.273015570 0.209762030 C5 C 1.027799040 0.645283160 0.151391120 C6 C 0.811300510 0.379016490 0.228429010 C7 C 1.289036440 0.631751690 0.150749860 C8 C 0.817407610 0.499500270 0.209900090 C9 C 0.852829560 0.509036260 0.079198810 C10 C 1.202475840 0.532020950 0.132308500 C11 C 0.882128600 0.636110060 0.148743570 C12 C 0.867970390 0.512835580 0.173170170 C13 C 0.693288580 0.550339720 0.005889140 C14 C 0.912977450 0.406642690 0.154468840 C15 C 0.796200590 0.476504670 0.033520600 C16 C 1.072808640 0.539092710 0.132690170 C17 C 1.112570490 0.744132700 0.169664380 C18 C 0.706306350 0.688623180 0.070871570 C19 C 0.807822630 0.615231900 0.097898870 C20 C 0.648365880 0.656345460 0.024554830 C21 C 0.481804360 0.703872110 -0.050134960 C22 C 0.531018480 0.587749990 -0.070582850 C23 C 1.514100560 0.722115900 0.168448740 C24 C 1.464886300 0.838228250 0.188903160 C25 C 0.750739500 0.246242230 0.286306610 C26 C 0.799966610 0.130123680 0.265859930 N1 N 0.848301420 0.154980830 0.229279430 N2 N 0.761271220 0.360318600 0.265440620 N3 N 0.632791350 0.521736000 -0.040346260 N4 N 0.545772900 0.727087990 -0.004188360 N5 N 1.420660790 0.629408950 0.151228210 N6 N 1.333626790 0.834744740 0.187387260 O1 O 0.483630760 0.556918040 -0.110309990 O2 O 0.393400850 0.769768910 -0.072824510 O3 O 1.626643460 0.713156430 0.167598990 O4 O 1.536431030 0.925997890 0.205099660 O5 O 0.706146630 0.237705000 0.318363030 O6 O 0.796399250 0.024845400 0.280884520 H1 H 1.000214100 0.357510070 0.099680980 H2 H 0.941821810 0.204715610 0.158348880 H3 H 0.782369540 0.580940310 0.224605610 H4 H 1.238252720 0.450391540 0.117941800 H5 H 0.847200650 0.718535920 0.163259330 H6 H 0.830241450 0.394634230 0.018733730 H7 H 1.078786480 0.826615890 0.184196950 H8 H 0.670798550 0.770874130 0.084983220 H9 H 1.454534320 0.553479460 0.137864710 H10 H 1.302613510 0.911899360 0.200988850 H11 H 0.512270930 0.803907970 0.008805230 H12 H 0.664181160 0.445464340 -0.054312260 H13 H 0.880388270 0.077550490 0.216170370 H14 H 0.728455130 0.435978330 0.279288490 #END data_TH5_01992 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.4462 _cell_length_b 42.5522 _cell_length_c 25.1219 _cell_angle_alpha 90.0 _cell_angle_beta 151.7043 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.091968830 0.647411640 0.875206610 C2 C -0.314433200 0.563598750 0.846306870 C3 C -0.273900280 0.666811580 0.695984900 C4 C -0.617029290 0.677282620 0.584699870 C5 C -0.347938630 0.618864450 0.817991070 C6 C -0.939064290 0.679948860 0.532997130 C7 C 0.007606770 0.560932430 0.898012850 C8 C -0.918309890 0.672145970 0.592524050 C9 C 0.147075500 0.670278660 0.935873470 C10 C 0.152047990 0.587463250 0.909636900 C11 C -0.504026100 0.652345710 0.779520000 C12 C -0.578533170 0.661829610 0.702325660 C13 C 0.474471430 0.707407210 1.076972530 C14 C -0.255914160 0.659159160 0.754122560 C15 C 0.470418130 0.687352690 1.031677500 C16 C -0.025322010 0.616193250 0.869788020 C17 C -0.492378670 0.592798840 0.806170730 C18 C -0.173963040 0.692685630 0.928227760 C19 C -0.175536360 0.672948990 0.884080070 C20 C 0.152448630 0.710071960 1.025275240 C21 C 0.474829510 0.748470130 1.168287670 C22 C 0.827596300 0.745550150 1.224922120 C23 C 0.057265840 0.503841870 0.929642850 C24 C -0.295541920 0.506762160 0.872990880 C25 C -1.326393890 0.698745850 0.355929080 C26 C -0.973623880 0.695822650 0.412564750 N1 N -0.650621630 0.685294650 0.522325910 N2 N -1.274449500 0.690459060 0.422169540 N3 N 0.792897080 0.725139840 1.173359070 N4 N 0.169094460 0.730300910 1.073215870 N5 N 0.175483340 0.531428400 0.936692940 N6 N -0.448330420 0.536593890 0.836540640 O1 O 1.114012420 0.760135770 1.308588100 O2 O 0.467330210 0.765492550 1.204759410 O3 O 0.218418060 0.479105330 0.965295840 O4 O -0.428351100 0.484457960 0.861433060 O5 O -1.626961010 0.707664030 0.260231210 O6 O -0.980294780 0.702302330 0.364048410 H1 H 0.342377710 0.645337800 0.915410990 H2 H -0.026268950 0.664832010 0.735229850 H3 H -1.169263510 0.674292820 0.551719480 H4 H 0.401488630 0.585144380 0.949789930 H5 H -0.754431760 0.654417130 0.739317670 H6 H 0.721208010 0.685460800 1.072346740 H7 H -0.741511000 0.594608440 0.766279280 H8 H -0.421734260 0.694918930 0.888858920 H9 H 0.408270120 0.529137580 0.974223370 H10 H -0.680674750 0.538153790 0.799385530 H11 H -0.061283050 0.732472510 1.036816100 H12 H 1.027621920 0.723459790 1.211631700 H13 H -0.420476590 0.683484810 0.558533740 H14 H -1.509398710 0.692503620 0.383708110 #END data_TH5_01993 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.2415 _cell_length_b 22.8141 _cell_length_c 26.5325 _cell_angle_alpha 90.0 _cell_angle_beta 27.0617 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.745861940 0.116132020 0.254129300 C2 C 0.347953560 -0.044349270 0.435270080 C3 C 1.179505870 0.119375500 0.112429800 C4 C 1.411975890 0.095884700 0.016656170 C5 C 0.649766590 0.014870610 0.271105420 C6 C 1.468421780 0.049211110 -0.038791090 C7 C 0.291500630 0.002324230 0.490718940 C8 C 1.292455240 0.025978390 0.001479150 C9 C 0.709330470 0.131154530 0.213518720 C10 C 0.415406670 0.055567750 0.435720550 C11 C 0.850324470 0.029751970 0.151513440 C12 C 1.063465150 0.049423220 0.096062360 C13 C 0.605990740 0.190616100 0.184319780 C14 C 1.006918600 0.096181970 0.151608540 C15 C 0.629877660 0.183973020 0.226767820 C16 C 0.593216100 0.061628090 0.326653410 C17 C 0.528370140 -0.037829850 0.324763250 C18 C 0.742800600 0.090576660 0.115827220 C19 C 0.765869600 0.084395980 0.157974630 C20 C 0.662419770 0.143941690 0.128879450 C21 C 0.558569020 0.203050170 0.096176250 C22 C 0.496745190 0.254179300 0.156912260 C23 C -0.022283010 -0.056530020 0.662540420 C24 C 0.039574880 -0.107661560 0.601794440 C25 C 1.888568460 0.046708760 -0.180473070 C26 C 1.826728520 0.097834860 -0.119727520 N1 N 1.592585940 0.117619780 -0.026327030 N2 N 1.701929480 0.027206080 -0.133735130 N3 N 0.526690100 0.242908630 0.195394780 N4 N 0.635992980 0.152492390 0.088002240 N5 N 0.110767150 -0.006105450 0.600607430 N6 N 0.220108970 -0.096516460 0.493198950 O1 O 0.426987890 0.300803500 0.169804860 O2 O 0.540358520 0.207081680 0.058452240 O3 O -0.176523690 -0.060449630 0.757703540 O4 O -0.063109140 -0.154182470 0.646343790 O5 O 2.086682580 0.025286870 -0.263169600 O6 O 1.973314830 0.119004090 -0.151808210 H1 H 0.701964910 0.152423590 0.297246140 H2 H 1.137677010 0.155505840 0.154728880 H3 H 1.338015200 -0.010153860 -0.042063180 H4 H 0.370321110 0.091424610 0.479399170 H5 H 0.894206740 -0.006542090 0.108404190 H6 H 0.585719310 0.220378110 0.269550580 H7 H 0.570672790 -0.074232700 0.282597510 H8 H 0.786003520 0.054719050 0.072777640 H9 H 0.067996260 0.027207940 0.641736530 H10 H 0.258886030 -0.130613470 0.454241170 H11 H 0.676068090 0.119182610 0.047768890 H12 H 0.485238250 0.277006710 0.235244250 H13 H 1.554499380 0.151316640 0.012828500 H14 H 1.745376120 -0.006501430 -0.174668260 #END data_TH5_01994 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.0957 _cell_length_b 12.1784 _cell_length_c 23.7849 _cell_angle_alpha 90.0 _cell_angle_beta 76.4661 _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 0.829005170 0.344774440 0.533148300 C2 C 0.946215030 0.048939310 0.599576200 C3 C 0.685416050 0.323958970 0.467648240 C4 C 0.578934190 0.286504600 0.462121130 C5 C 0.805866550 0.188939420 0.599721790 C6 C 0.505143650 0.234728840 0.508846840 C7 C 1.020007200 0.100715920 0.552852280 C8 C 0.537759170 0.220350340 0.561147750 C9 C 0.796329580 0.418157330 0.586611450 C10 C 0.986207470 0.197247030 0.529515910 C11 C 0.692440900 0.248951270 0.619624540 C12 C 0.643007670 0.257559870 0.566230390 C13 C 0.793969510 0.581009670 0.644109500 C14 C 0.716930630 0.309431210 0.519420590 C15 C 0.832057130 0.524784450 0.591750660 C16 C 0.879790830 0.240808370 0.552912520 C17 C 0.838543690 0.093638410 0.623015590 C18 C 0.684410750 0.421177480 0.685252350 C19 C 0.722408850 0.366287040 0.633422620 C20 C 0.720185660 0.529232310 0.690836570 C21 C 0.714289200 0.694675390 0.752288060 C22 C 0.795119530 0.751393880 0.701101220 C23 C 1.168139930 -0.041157530 0.550523700 C24 C 1.087298380 -0.097883220 0.601705200 C25 C 0.359460490 0.208643830 0.451964830 C26 C 0.440299110 0.265354390 0.400777140 N1 N 0.542996400 0.299056530 0.410908070 N2 N 0.400054590 0.198758120 0.501421470 N3 N 0.827370040 0.688555590 0.651589420 N4 N 0.684442980 0.588253300 0.742107480 N5 N 1.126305600 0.053373960 0.530905990 N6 N 0.983364530 -0.046918910 0.621419620 O1 O 0.827812790 0.844354110 0.704233940 O2 O 0.679626300 0.740389480 0.798061310 O3 O 1.261532460 -0.077121930 0.529167410 O4 O 1.113333810 -0.181114420 0.622985000 O5 O 0.267098500 0.175241580 0.448874510 O6 O 0.415291570 0.279189760 0.355038500 H1 H 0.886385070 0.385032830 0.496816250 H2 H 0.741901370 0.363936710 0.431214310 H3 H 0.480002910 0.180163010 0.597053760 H4 H 1.043975750 0.236680640 0.493344560 H5 H 0.635067620 0.208687090 0.655956870 H6 H 0.889163470 0.565615780 0.555843270 H7 H 0.782068730 0.052914680 0.659186410 H8 H 0.627284740 0.381845190 0.721688970 H9 H 1.180523820 0.089839850 0.497165970 H10 H 0.931002490 -0.085236440 0.655158780 H11 H 0.631141510 0.551944930 0.776230690 H12 H 0.880643470 0.727022480 0.618228440 H13 H 0.595375610 0.336278730 0.376783070 H14 H 0.345854520 0.161213900 0.534782350 #END data_TH5_01995 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 21.804 _cell_length_b 9.0969 _cell_length_c 17.3943 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.720090670 0.862050140 0.958639900 C2 C 0.894988600 0.689554480 0.887528430 C3 C 0.660453930 1.024423730 0.860710200 C4 C 0.632648750 1.035351250 0.788308560 C5 C 0.784667790 0.689465950 0.887470970 C6 C 0.632649080 0.914339420 0.738413360 C7 C 0.894988900 0.810561820 0.937425310 C8 C 0.660456180 0.782275410 0.760866630 C9 C 0.687807680 0.727690340 0.992518030 C10 C 0.839361590 0.871144610 0.962392960 C11 C 0.720092140 0.638091020 0.866298190 C12 C 0.687796410 0.772441970 0.832424940 C13 C 0.632668870 0.585786140 1.086535920 C14 C 0.687794970 0.893671650 0.882410930 C15 C 0.660470800 0.717853970 1.064078020 C16 C 0.784667900 0.810694260 0.937456580 C17 C 0.839361160 0.628995730 0.862546040 C18 C 0.660476910 0.475700390 0.964241010 C19 C 0.687809800 0.606457270 0.942534010 C20 C 0.632672700 0.464770980 1.036643570 C21 C 0.575831640 0.312843310 1.131214950 C22 C 0.575829390 0.445408620 1.185870970 C23 C 1.008706070 0.816296020 0.939833470 C24 C 1.008705830 0.683743850 0.885166970 C25 C 0.575821750 1.054730470 0.639070360 C26 C 0.575825740 1.187297930 0.693726330 N1 N 0.604460140 1.164550450 0.763596200 N2 N 0.604461550 0.930135680 0.666941630 N3 N 0.604476540 0.569996330 1.158005070 N4 N 0.604486100 0.335569990 1.061357070 N5 N 0.951393090 0.867251610 0.960811120 N6 N 0.951392650 0.632836400 0.864159720 O1 O 0.552359720 0.440277380 1.248673360 O2 O 0.552354470 0.197279850 1.148477450 O3 O 1.055661370 0.871483690 0.962624040 O4 O 1.055660640 0.628510070 0.862405860 O5 O 0.552370570 1.059874310 0.576256970 O6 O 0.552383390 1.302893460 0.676445770 H1 H 0.720091860 0.956144180 0.997437870 H2 H 0.660198130 1.118750760 0.898902410 H3 H 0.660203440 0.689253790 0.721808460 H4 H 0.839870100 0.964821050 1.001016720 H5 H 0.720095890 0.543996270 0.827500690 H6 H 0.660214020 0.810880300 1.103133260 H7 H 0.839869420 0.535318020 0.823923000 H8 H 0.660226950 0.381368000 0.926052190 H9 H 0.952123250 0.954631070 0.996846350 H10 H 0.952121760 0.545455410 0.828125490 H11 H 0.604120690 0.247243000 1.025950210 H12 H 0.604112400 0.656442230 1.194659710 H13 H 0.604102550 1.252883670 0.798998930 H14 H 0.604097770 0.843691880 0.630285530 #END data_TH5_01996 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 18.4752 _cell_length_b 10.8626 _cell_length_c 17.1639 _cell_angle_alpha 90.0 _cell_angle_beta 100.6377 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.758502860 0.555451290 0.100717740 C2 C 0.726964150 0.728485390 0.317634060 C3 C 0.832337330 0.677096000 0.010664750 C4 C 0.898680450 0.734002670 0.002824530 C5 C 0.800484230 0.619613970 0.238200420 C6 C 0.958263530 0.734290400 0.066598940 C7 C 0.667380420 0.728194390 0.253861640 C8 C 0.951565020 0.677675280 0.138280810 C9 C 0.784389230 0.425955090 0.127427310 C10 C 0.674600900 0.673155140 0.181857780 C11 C 0.868773670 0.555984250 0.218746880 C12 C 0.885888370 0.621727250 0.145511590 C13 C 0.785450020 0.204521600 0.126881210 C14 C 0.826198110 0.621436840 0.081621360 C15 C 0.755121180 0.316033660 0.095264600 C16 C 0.740793480 0.619324920 0.174311980 C17 C 0.793832800 0.673735200 0.309472930 C18 C 0.874342870 0.316607160 0.222884160 C19 C 0.844078380 0.426242490 0.191319050 C20 C 0.845029480 0.204808150 0.190658900 C21 C 0.848916860 -0.023423370 0.193074860 C22 C 0.783648400 -0.023737290 0.123210990 C23 C 0.588803080 0.840379750 0.332761670 C24 C 0.654077730 0.840708610 0.402620540 C25 C 1.035757920 0.850366750 -0.011630750 C26 C 0.970484890 0.850059990 -0.081491060 N1 N 0.907789300 0.791430610 -0.067370840 N2 N 1.023209490 0.791990330 0.056168910 N3 N 0.758047520 0.091176400 0.096687860 N4 N 0.873460150 0.091731750 0.220236910 N5 N 0.601900440 0.783722000 0.264621700 N6 N 0.717319780 0.784276210 0.388159540 O1 O 0.756889670 -0.118115860 0.093851990 O2 O 0.876542000 -0.117539570 0.221910690 O3 O 0.530337980 0.886557700 0.337499880 O4 O 0.649997760 0.887173640 0.465556730 O5 O 1.093765980 0.898448810 -0.016080680 O6 O 0.974109060 0.897897480 -0.144141590 H1 H 0.712171470 0.555227420 0.051129980 H2 H 0.786547910 0.677387910 -0.039067130 H3 H 0.998021840 0.678418900 0.187286090 H4 H 0.628138680 0.673435240 0.132856090 H5 H 0.915101600 0.556212140 0.268338390 H6 H 0.709004720 0.314792420 0.045890850 H7 H 0.839617700 0.674457360 0.359207570 H8 H 0.920467860 0.315809900 0.272253170 H9 H 0.558385710 0.784227270 0.219096430 H10 H 0.759862410 0.785209540 0.434736620 H11 H 0.916493510 0.090470720 0.266286450 H12 H 0.715026280 0.089501850 0.050631740 H13 H 0.865238950 0.791985320 -0.113943000 H14 H 1.066716030 0.792948940 0.101700020 #END data_TH5_01997 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.533 _cell_length_b 15.2639 _cell_length_c 20.3856 _cell_angle_alpha 90.0 _cell_angle_beta 56.7532 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.754018050 0.696680680 0.767577160 C2 C 0.658646770 0.506805760 0.949205550 C3 C 0.978106280 0.725055380 0.666745790 C4 C 1.088384410 0.690701280 0.608875530 C5 C 0.728500110 0.546613050 0.816400610 C6 C 1.099140260 0.601852950 0.588612810 C7 C 0.647886620 0.595652970 0.969469470 C8 C 0.999630180 0.547265440 0.626200770 C9 C 0.677676900 0.670567200 0.736675780 C10 C 0.677721440 0.660237650 0.912656480 C11 C 0.773923140 0.532247190 0.730077670 C12 C 0.891125350 0.581708470 0.683253050 C13 C 0.539449520 0.690298000 0.698576780 C14 C 0.880349650 0.670717800 0.703551250 C15 C 0.603772890 0.724778610 0.727918800 C16 C 0.717723370 0.635620930 0.836700510 C17 C 0.699250890 0.482446150 0.872107090 C18 C 0.625284210 0.546989360 0.687380510 C19 C 0.688448340 0.581557440 0.716379000 C20 C 0.550198300 0.601448860 0.678319140 C21 C 0.408232510 0.617630580 0.638091430 C22 C 0.396454450 0.714960320 0.660285470 C23 C 0.575354100 0.558778440 1.107315460 C24 C 0.587151900 0.461448410 1.085115190 C25 C 1.314088170 0.618287670 0.490091550 C26 C 1.302307120 0.715616090 0.512293130 N1 N 1.189703130 0.742588540 0.569981010 N2 N 1.210539770 0.570477170 0.530730070 N3 N 0.463737570 0.742059140 0.688599600 N4 N 0.484556280 0.569944070 0.649360380 N5 N 0.607136440 0.616890190 1.046854530 N6 N 0.627970220 0.444781470 1.007602410 O1 O 0.332711530 0.763935170 0.653321930 O2 O 0.354318370 0.585522970 0.612624920 O3 O 0.540688090 0.582345480 1.173084440 O4 O 0.562329030 0.403927280 1.132385920 O5 O 1.407545020 0.586275290 0.440577390 O6 O 1.385951000 0.764689740 0.481281650 H1 H 0.745652100 0.765766090 0.783334880 H2 H 0.970736880 0.793926300 0.681993800 H3 H 1.008915330 0.478579540 0.610080260 H4 H 0.669073970 0.728831670 0.928954220 H5 H 0.782285090 0.463160000 0.714326030 H6 H 0.594815730 0.793648870 0.743425160 H7 H 0.707253450 0.413484460 0.857033380 H8 H 0.632967350 0.478301170 0.671524760 H9 H 0.598898890 0.680786070 1.062367280 H10 H 0.635282370 0.380357980 0.993846340 H11 H 0.491406290 0.505915360 0.634475590 H12 H 0.455052540 0.806349900 0.702981510 H13 H 1.183318290 0.806878660 0.583994370 H14 H 1.219688140 0.506449540 0.515471570 #END data_TH5_01998 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 24.602 _cell_length_b 12.0335 _cell_length_c 23.7375 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.348533980 0.146165930 0.658668730 C2 C 0.400198290 -0.186884740 0.697675480 C3 C 0.416022140 0.307068480 0.680502810 C4 C 0.467156630 0.354711590 0.670879970 C5 C 0.400643360 -0.022827340 0.639780980 C6 C 0.503855290 0.303567600 0.633885160 C7 C 0.363498510 -0.135743660 0.734669160 C8 C 0.489458500 0.204725520 0.606475950 C9 C 0.326310840 0.135465220 0.598777060 C10 C 0.345337510 -0.027397510 0.724011550 C11 C 0.416452680 0.051511420 0.590202110 C12 C 0.438908620 0.158264440 0.616216660 C13 C 0.261763080 0.154201780 0.523256620 C14 C 0.402143220 0.209502120 0.653277460 C15 C 0.275959740 0.170331130 0.579836400 C16 C 0.363878250 0.028407450 0.676842170 C17 C 0.418776240 -0.129736670 0.649983190 C18 C 0.349391520 0.067980030 0.505809780 C19 C 0.363074870 0.084225000 0.561715520 C20 C 0.298459730 0.103051100 0.486262550 C21 C 0.233646360 0.119981840 0.406686070 C22 C 0.193445980 0.176011600 0.447211990 C23 C 0.361312720 -0.302467340 0.796070680 C24 C 0.401520340 -0.358487510 0.755547800 C25 C 0.572593490 0.450835050 0.650311230 C26 C 0.532393070 0.506856480 0.690841100 N1 N 0.483185300 0.452933740 0.697235980 N2 N 0.554276110 0.353860440 0.625572940 N3 N 0.211550160 0.187772800 0.501997340 N4 N 0.282636440 0.088682260 0.430334790 N5 N 0.346092000 -0.195682200 0.781586120 N6 N 0.417180560 -0.294752990 0.709921900 O1 O 0.149213360 0.207345690 0.431963790 O2 O 0.222908830 0.104655040 0.357673440 O3 O 0.344379240 -0.348986680 0.837571570 O4 O 0.418090140 -0.451673270 0.763291560 O5 O 0.617005310 0.489298070 0.640951680 O6 O 0.543314570 0.591986970 0.715252930 H1 H 0.319997550 0.185931300 0.687435160 H2 H 0.387911930 0.347329790 0.709220450 H3 H 0.518166970 0.165802780 0.577920220 H4 H 0.316927290 0.011436810 0.752916470 H5 H 0.444988770 0.011738400 0.561438030 H6 H 0.247255160 0.210013860 0.608126400 H7 H 0.447182260 -0.170083930 0.621611200 H8 H 0.377501240 0.028468630 0.476825060 H9 H 0.319585080 -0.159839050 0.808682080 H10 H 0.443681440 -0.332767390 0.683590890 H11 H 0.308709240 0.051874030 0.403119010 H12 H 0.184620660 0.224827310 0.528212710 H13 H 0.457117980 0.490820160 0.724074570 H14 H 0.581209290 0.317889610 0.598976440 #END data_TH5_01999 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.1576 _cell_length_b 19.8117 _cell_length_c 21.9809 _cell_angle_alpha 90.0 _cell_angle_beta 65.2717 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.234192600 0.506499830 0.076654980 C2 C -0.026308040 0.519208070 0.161451250 C3 C 0.301425960 0.477755130 0.157368590 C4 C 0.309327210 0.431873180 0.202789180 C5 C 0.098610660 0.456611880 0.121025130 C6 C 0.265550140 0.371226570 0.217292440 C7 C 0.017467970 0.579854410 0.146946130 C8 C 0.213824300 0.356399530 0.186391960 C9 C 0.254130260 0.462182400 0.014838740 C10 C 0.102387910 0.578675190 0.119296650 C11 C 0.153172630 0.394260550 0.103496530 C12 C 0.206381870 0.401967090 0.141627910 C13 C 0.319881750 0.430401270 -0.101271230 C14 C 0.250239340 0.462722700 0.127097400 C15 C 0.308619480 0.476752770 -0.049976000 C16 C 0.142465940 0.517367760 0.106495240 C17 C 0.014787960 0.457316340 0.148321410 C18 C 0.221014680 0.355400740 -0.020957050 C19 C 0.210271980 0.401427040 0.029367420 C20 C 0.276101030 0.369756940 -0.086769410 C21 C 0.341833110 0.334156400 -0.205771030 C22 C 0.389790850 0.400590770 -0.221657540 C23 C -0.109247170 0.647216040 0.187924040 C24 C -0.157203030 0.580779470 0.203819830 C25 C 0.324389250 0.336598600 0.296008010 C26 C 0.372340380 0.403037170 0.280124210 N1 N 0.360062760 0.444549320 0.234690930 N2 N 0.275259800 0.327069180 0.262786890 N3 N 0.374032920 0.442597100 -0.167435840 N4 N 0.289220620 0.325121020 -0.139343890 N5 N -0.025907950 0.640246870 0.160825470 N6 N -0.110707740 0.522767010 0.188918320 O1 O 0.437770260 0.414760320 -0.277699940 O2 O 0.349869100 0.292973850 -0.248575910 O3 O -0.142455260 0.701510160 0.198500860 O4 O -0.230364390 0.579723380 0.227647440 O5 O 0.329554930 0.295827910 0.334856050 O6 O 0.417449610 0.417622100 0.305744050 H1 H 0.268230800 0.553657730 0.065377280 H2 H 0.335588170 0.524559260 0.146488230 H3 H 0.180207410 0.309311410 0.197968780 H4 H 0.135699690 0.625910470 0.108256520 H5 H 0.119128860 0.347105450 0.114775540 H6 H 0.342813450 0.523552140 -0.061736610 H7 H -0.019675520 0.410657430 0.159733600 H8 H 0.187425410 0.308309780 -0.010265640 H9 H 0.004877600 0.684455610 0.150615520 H10 H -0.143146150 0.479385550 0.199662330 H11 H 0.258044150 0.281115850 -0.129640920 H12 H 0.406079940 0.486182440 -0.178678560 H13 H 0.392057990 0.488144650 0.224727070 H14 H 0.244037180 0.283071160 0.273764180 #END data_TH5_02000 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.031 _cell_length_b 23.6253 _cell_length_c 12.5749 _cell_angle_alpha 90.0 _cell_angle_beta 40.3622 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.087249900 0.645497630 0.185727180 C2 C 0.064551020 0.569843750 -0.100224770 C3 C 0.117777260 0.578075410 0.313592020 C4 C 0.186727420 0.537229970 0.287538890 C5 C 0.170821490 0.601773100 -0.063839430 C6 C 0.288902020 0.519691670 0.127540640 C7 C -0.037622750 0.587383530 0.059769620 C8 C 0.322231390 0.542979110 -0.006570970 C9 C 0.172082630 0.693979100 0.076465400 C10 C -0.035227100 0.612269350 0.158275310 C11 C 0.276345500 0.613039110 -0.110384970 C12 C 0.253670350 0.583268080 0.020246030 C13 C 0.242998920 0.789506410 0.005672200 C14 C 0.151312240 0.600838920 0.180533310 C15 C 0.156147800 0.750107530 0.121378390 C16 C 0.068462920 0.619343410 0.096445640 C17 C 0.169232150 0.577171690 -0.161889550 C18 C 0.360596840 0.715015080 -0.198787190 C19 C 0.274440690 0.676409780 -0.083824420 C20 C 0.345170130 0.771969370 -0.154328890 C21 C 0.423055070 0.869613260 -0.234782640 C22 C 0.311129190 0.888824690 -0.059509960 C23 C -0.151944330 0.555303620 0.029739440 C24 C -0.040016510 0.536084400 -0.145525330 C25 C 0.330171530 0.453291640 0.230355380 C26 C 0.218238440 0.472500950 0.405628250 N1 N 0.156904690 0.512930320 0.417292400 N2 N 0.354829660 0.478955290 0.107354960 N3 N 0.231333880 0.846571490 0.044524630 N4 N 0.429253200 0.812599860 -0.265423470 N5 N -0.139783900 0.579268970 0.116061020 N6 N 0.058140990 0.545296630 -0.193874240 O1 O 0.294651220 0.937492720 -0.016569810 O2 O 0.499831030 0.902274080 -0.337854520 O3 O -0.243758900 0.549724190 0.087187910 O4 O -0.038582130 0.514486600 -0.234087470 O5 O 0.391810120 0.418206060 0.202952130 O6 O 0.186615490 0.453415130 0.524252580 H1 H 0.007800610 0.659135240 0.310135980 H2 H 0.038847800 0.591360530 0.437940340 H3 H 0.401486870 0.529108720 -0.129932520 H4 H -0.114810730 0.625698170 0.281962750 H5 H 0.355790140 0.599400480 -0.234795840 H6 H 0.077382020 0.764122980 0.244911670 H7 H 0.247837400 0.563449000 -0.285914390 H8 H 0.440013880 0.701879350 -0.322971580 H9 H -0.214269310 0.591726090 0.231354450 H10 H 0.131222090 0.532417660 -0.309651660 H11 H 0.503506310 0.800568680 -0.381431830 H12 H 0.158018520 0.859869540 0.159595030 H13 H 0.083346660 0.525167420 0.533543980 H14 H 0.428845420 0.465866860 -0.007473250 #END data_TH5_02001 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.4663 _cell_length_b 7.6275 _cell_length_c 32.5312 _cell_angle_alpha 90.0 _cell_angle_beta 125.2635 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.092488150 0.921624480 0.133709160 C2 C 0.167366740 0.528793660 0.061874590 C3 C -0.086734420 0.875096600 0.132947490 C4 C -0.144178370 0.769155650 0.146542370 C5 C 0.164068400 0.635038830 0.130637080 C6 C -0.095346070 0.611892040 0.172603310 C7 C 0.118538670 0.686057600 0.035814290 C8 C 0.010979340 0.560402500 0.185095200 C9 C 0.206328310 0.948746120 0.184360860 C10 C 0.092409600 0.818417290 0.057429790 C11 C 0.182863380 0.630573330 0.181940180 C12 C 0.067089250 0.665740220 0.171531230 C13 C 0.365453700 1.108969700 0.252012590 C14 C 0.018169650 0.823289850 0.145424090 C15 C 0.260795970 1.106819570 0.204868310 C16 C 0.115149520 0.792585510 0.104529260 C17 C 0.190121400 0.503719060 0.109579230 C18 C 0.358517910 0.792131590 0.257014920 C19 C 0.255251570 0.791197850 0.210468360 C20 C 0.414290330 0.951706480 0.278072140 C21 C 0.580589960 1.109500570 0.349027230 C22 C 0.527093430 1.281775080 0.320479260 C23 C 0.119676530 0.583917430 -0.036280010 C24 C 0.173156900 0.411632050 -0.007733620 C25 C -0.260420970 0.548705750 0.174962250 C26 C -0.313918820 0.720975280 0.146409920 N1 N -0.250090780 0.815230460 0.134885850 N2 N -0.155497550 0.510588070 0.185368600 N3 N 0.423902420 1.264648320 0.274377590 N4 N 0.518508240 0.960004680 0.324857950 N5 N 0.097367700 0.705352460 -0.011541190 N6 N 0.191963330 0.400717690 0.038942890 O1 O 0.572518230 1.421791740 0.337372000 O2 O 0.670572970 1.105997060 0.389707250 O3 O 0.098843760 0.610419390 -0.077423690 O4 O 0.196867190 0.294590050 -0.025096980 O5 O -0.307273830 0.453927900 0.187304120 O6 O -0.405347930 0.769712790 0.134959230 H1 H 0.054519070 1.043907790 0.113444320 H2 H -0.125281600 0.996589480 0.112780030 H3 H 0.048031380 0.438413340 0.205273260 H4 H 0.054622940 0.939664770 0.036938720 H5 H 0.220833420 0.508285820 0.202202110 H6 H 0.223723400 1.229296960 0.185006650 H7 H 0.227940010 0.381491700 0.129437010 H8 H 0.397055810 0.671130220 0.277498790 H9 H 0.062134060 0.818217730 -0.030814110 H10 H 0.227242630 0.286446160 0.057306850 H11 H 0.554826860 0.847503530 0.344125920 H12 H 0.389694210 1.379274880 0.256005600 H13 H -0.286438220 0.928424230 0.116066950 H14 H -0.121313680 0.396661810 0.204193680 #END data_TH5_02002 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.3167 _cell_length_b 10.3944 _cell_length_c 44.4378 _cell_angle_alpha 90.0 _cell_angle_beta 139.3173 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.775425360 0.288686500 0.142736380 C2 C 0.538968320 0.300972550 0.006131040 C3 C 0.634952750 0.415994800 0.156795670 C4 C 0.493619530 0.434283070 0.145087870 C5 C 0.560719690 0.224168540 0.061613440 C6 C 0.352074970 0.357538500 0.110994340 C7 C 0.680514840 0.377713280 0.040224300 C8 C 0.351713850 0.262428400 0.088572050 C9 C 0.809985670 0.145373410 0.154534940 C10 C 0.762394680 0.377436140 0.085280800 C11 C 0.513466480 0.146654160 0.079638500 C12 C 0.491732240 0.245027290 0.100337690 C13 C 0.971545450 -0.043877810 0.199377520 C14 C 0.633533840 0.321908850 0.134493510 C15 C 0.960859930 0.089927430 0.193815220 C16 C 0.702519730 0.301050260 0.095768150 C17 C 0.479149190 0.223868780 0.017057220 C18 C 0.677632230 -0.063643120 0.125591460 C19 C 0.668186980 0.068488820 0.120379080 C20 C 0.830005080 -0.120623760 0.165282890 C21 C 0.989905850 -0.319287070 0.209911720 C22 C 1.144958630 -0.235215560 0.247260150 C23 C 0.664740410 0.460451630 -0.015368070 C24 C 0.509670510 0.376393040 -0.052717490 C25 C 0.201212140 0.469806000 0.120309420 C26 C 0.356264280 0.553883600 0.157654970 N1 N 0.488468180 0.527741210 0.166491690 N2 N 0.214275870 0.379078660 0.100447430 N3 N 1.120532510 -0.104638340 0.238295540 N4 N 0.846348570 -0.253307090 0.172248170 N5 N 0.735651550 0.452904360 0.027816690 N6 N 0.461466050 0.304238900 -0.038225480 O1 O 1.278363990 -0.280716140 0.281916980 O2 O 0.994128710 -0.434825430 0.213457070 O3 O 0.720045780 0.528106320 -0.023435000 O4 O 0.435770900 0.374028150 -0.091902470 O5 O 0.077101550 0.482675660 0.109261390 O6 O 0.361327380 0.636810320 0.177717590 H1 H 0.885487490 0.348360500 0.169245960 H2 H 0.743881670 0.475917940 0.183237600 H3 H 0.241498120 0.203539910 0.062228380 H4 H 0.871863490 0.437199080 0.111416700 H5 H 0.403404140 0.086982820 0.053126530 H6 H 1.071172200 0.148466350 0.220414800 H7 H 0.369479660 0.164811950 -0.009590210 H8 H 0.568809040 -0.123923790 0.099404620 H9 H 0.837727150 0.508824900 0.052069880 H10 H 0.359102400 0.249332020 -0.063212820 H11 H 0.745207490 -0.309981600 0.147925810 H12 H 1.223818030 -0.050472190 0.263212180 H13 H 0.589746170 0.583919320 0.191177120 H14 H 0.111132450 0.324408310 0.075896810 #END data_TH5_02003 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 13.0749 _cell_length_b 21.5599 _cell_length_c 19.605 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.598152810 0.460790180 0.729377110 C2 C 0.466491460 0.334478240 0.875040650 C3 C 0.570282050 0.436738890 0.600613990 C4 C 0.500826070 0.427814730 0.547074870 C5 C 0.454668370 0.418017650 0.794097450 C6 C 0.395412460 0.432115800 0.559235970 C7 C 0.571904730 0.330178230 0.862881920 C8 C 0.359344660 0.445343580 0.624949130 C9 C 0.565927220 0.524365170 0.756386370 C10 C 0.618754740 0.370146080 0.815974670 C11 C 0.403062090 0.468749760 0.751884680 C12 C 0.428424740 0.454082890 0.677497890 C13 C 0.587221040 0.629854050 0.793734830 C14 C 0.534028970 0.449775300 0.665314500 C15 C 0.629196370 0.574511850 0.768819540 C16 C 0.560271730 0.413708990 0.781915390 C17 C 0.407813490 0.378751610 0.840306620 C18 C 0.418263430 0.583117170 0.793161680 C19 C 0.460323440 0.528673660 0.768572030 C20 C 0.481809080 0.634154210 0.805900580 C21 C 0.498822760 0.743091670 0.844959740 C22 C 0.614297590 0.738380280 0.831635000 C23 C 0.589029390 0.243874940 0.945759250 C24 C 0.473550030 0.248581630 0.959074240 C25 C 0.356253440 0.409662080 0.437930470 C26 C 0.471729890 0.404945530 0.424609690 N1 N 0.533292360 0.414562960 0.480920630 N2 N 0.329091910 0.422893510 0.504478150 N3 N 0.647549800 0.681769730 0.807123420 N4 N 0.443351340 0.690098900 0.830692790 N5 N 0.627293660 0.285453620 0.898574120 N6 N 0.423095960 0.293786900 0.922131700 O1 O 0.671502240 0.781314930 0.841976040 O2 O 0.459822130 0.789954650 0.866390090 O3 O 0.642129410 0.206368530 0.974679700 O4 O 0.430438840 0.214991600 0.999081300 O5 O 0.294056840 0.402253200 0.393155150 O6 O 0.505740770 0.393600840 0.368737790 H1 H 0.680119840 0.457445310 0.719922770 H2 H 0.651731000 0.433310290 0.590655280 H3 H 0.277590780 0.448570600 0.633818510 H4 H 0.700409940 0.366431070 0.806933690 H5 H 0.321095720 0.472091240 0.761343040 H6 H 0.710895360 0.571668660 0.759573820 H7 H 0.326266500 0.381697160 0.850094260 H8 H 0.336761570 0.586931120 0.802752170 H9 H 0.703494830 0.281797590 0.890331820 H10 H 0.347050170 0.296338530 0.931445520 H11 H 0.367370830 0.693904500 0.839722460 H12 H 0.723814170 0.679362010 0.798590450 H13 H 0.609194830 0.411302070 0.471357060 H14 H 0.252749700 0.425851490 0.512475850 #END data_TH5_02004 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.4432 _cell_length_b 12.548 _cell_length_c 19.4918 _cell_angle_alpha 90.0 _cell_angle_beta 107.6184 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.464488320 0.630931840 0.252639830 C2 C 0.236946660 0.489564710 0.056345770 C3 C 0.392803090 0.612921870 0.366736540 C4 C 0.362673280 0.545178440 0.415988860 C5 C 0.386046430 0.479013500 0.173521360 C6 C 0.368879050 0.434374650 0.408604340 C7 C 0.230743350 0.600367890 0.063728470 C8 C 0.405217400 0.391198570 0.351958670 C9 C 0.592966480 0.592045060 0.256613130 C10 C 0.302813940 0.650559740 0.126511940 C11 C 0.475972680 0.425865390 0.238972160 C12 C 0.434789320 0.458635470 0.303587640 C13 C 0.807951670 0.605862180 0.268732730 C14 C 0.428574700 0.569639560 0.310986380 C15 C 0.696444590 0.654303050 0.266315770 C16 C 0.379829920 0.590016660 0.180918330 C17 C 0.315229150 0.428832640 0.111737650 C18 C 0.708861570 0.432583810 0.251531310 C19 C 0.599183280 0.481041210 0.249212620 C20 C 0.814156600 0.495059810 0.261343260 C21 C 1.036048570 0.504114910 0.273498270 C22 C 1.029250330 0.625494600 0.281590530 C23 C 0.076783370 0.616432590 -0.056715680 C24 C 0.083570440 0.495049180 -0.064800550 C25 C 0.301203980 0.403974810 0.516480410 C26 C 0.294396380 0.525356150 0.524566400 N1 N 0.326056370 0.584642470 0.473131970 N2 N 0.338075460 0.370000600 0.458826790 N3 N 0.914955400 0.664896700 0.278395100 N4 N 0.926973950 0.450256070 0.264077760 N5 N 0.151608200 0.657629620 0.007275830 N6 N 0.163632750 0.442990450 -0.007028220 O1 O 1.117919420 0.681978730 0.290122960 O2 O 1.130385490 0.459475000 0.275301790 O3 O 0.010517800 0.671447460 -0.103229930 O4 O 0.022948490 0.448934670 -0.118046510 O5 O 0.275939980 0.343042020 0.557789140 O6 O 0.263448620 0.565550610 0.572607580 H1 H 0.459662240 0.717090040 0.258379850 H2 H 0.387699620 0.698583570 0.372937610 H3 H 0.409715210 0.305312480 0.346725280 H4 H 0.297321800 0.736381660 0.131688140 H5 H 0.480792820 0.339707770 0.233226670 H6 H 0.692630980 0.740140420 0.272091840 H7 H 0.319348150 0.343107110 0.105481120 H8 H 0.714653820 0.346874750 0.245865730 H9 H 0.146146230 0.737714370 0.011830420 H10 H 0.167123830 0.363044130 -0.013133260 H11 H 0.932881300 0.370333590 0.258825490 H12 H 0.911897320 0.745003900 0.283806200 H13 H 0.321120080 0.664495640 0.479154190 H14 H 0.342115260 0.289824090 0.454189540 #END data_TH5_02005 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 32.468 _cell_length_b 30.4819 _cell_length_c 12.2757 _cell_angle_alpha 90.0 _cell_angle_beta 149.1863 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.296897420 0.643251850 0.899919710 C2 C 0.139678040 0.558778260 0.726167520 C3 C 0.385288560 0.607208730 0.950362330 C4 C 0.388281800 0.583008200 0.860198130 C5 C 0.174607880 0.599649310 0.644710270 C6 C 0.316895670 0.569221350 0.647900000 C7 C 0.211061870 0.572565990 0.938462290 C8 C 0.242442010 0.579619430 0.525546540 C9 C 0.242119360 0.681412090 0.743560370 C10 C 0.264439140 0.600081200 1.003750020 C11 C 0.164781430 0.617736100 0.507016200 C12 C 0.240035100 0.603515190 0.615792150 C13 C 0.200230680 0.756587430 0.630199030 C14 C 0.311550240 0.617327730 0.828472750 C15 C 0.257050630 0.725575170 0.793521420 C16 C 0.246121750 0.613461190 0.857389820 C17 C 0.121592600 0.572491370 0.578927680 C18 C 0.114201140 0.697987910 0.368709310 C19 C 0.170602550 0.667600490 0.530878220 C20 C 0.128842160 0.742800880 0.417902530 C21 C 0.082328090 0.819643720 0.291116340 C22 C 0.160529860 0.834746220 0.523678690 C23 C 0.178389050 0.531089910 1.032352750 C24 C 0.100193270 0.515982450 0.799793250 C25 C 0.392648830 0.533188910 0.670685620 C26 C 0.470849750 0.548288910 0.903255270 N1 N 0.460994490 0.571924080 0.975999360 N2 N 0.322710340 0.545216310 0.564750770 N3 N 0.212298410 0.801488220 0.671816280 N4 N 0.074006660 0.774781370 0.260566470 N5 N 0.226618430 0.558123550 1.079485290 N6 N 0.088335150 0.531417980 0.668238410 O1 O 0.175303510 0.873038990 0.572384540 O2 O 0.031958030 0.845354710 0.146070850 O3 O 0.196059810 0.519989810 1.163806950 O4 O 0.052721860 0.492291640 0.737501430 O5 O 0.392759780 0.512281450 0.587414730 O6 O 0.536113050 0.539957950 1.013753390 H1 H 0.352404230 0.653972090 1.064997080 H2 H 0.440902330 0.617724500 1.114848300 H3 H 0.187535540 0.568788100 0.361353790 H4 H 0.319538400 0.610564880 1.168466230 H5 H 0.109272760 0.607014320 0.341942100 H6 H 0.312120690 0.736593640 0.957341410 H7 H 0.066170350 0.561631250 0.414959810 H8 H 0.058745490 0.687661590 0.203847760 H9 H 0.277933990 0.567811290 1.233326640 H10 H 0.036556160 0.521189940 0.515471380 H11 H 0.022179070 0.765324200 0.106508850 H12 H 0.263570520 0.811942080 0.824373890 H13 H 0.513053970 0.581646820 1.129527530 H14 H 0.271669930 0.535031390 0.411657850 #END data_TH5_02006 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 22.4913 _cell_length_b 12.6991 _cell_length_c 13.3913 _cell_angle_alpha 90.0 _cell_angle_beta 58.556 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.259419310 1.164842940 0.480957310 C2 C 0.352276810 0.944970020 0.604974530 C3 C 0.145748280 1.106849920 0.489876230 C4 C 0.076253270 1.074100200 0.559034890 C5 C 0.266001310 1.074096380 0.635975500 C6 C 0.045477200 1.063485330 0.680402910 C7 C 0.383054540 0.955586820 0.483607500 C8 C 0.084164510 1.085605890 0.732738500 C9 C 0.258679240 1.267768030 0.540786640 C10 C 0.354970020 1.026013430 0.438434300 C11 C 0.202462290 1.145197110 0.705575060 C12 C 0.152723680 1.117880670 0.663830180 C13 C 0.279717870 1.451282190 0.555094880 C14 C 0.183554930 1.128516780 0.542243070 C15 C 0.284497780 1.364055340 0.487189420 C16 C 0.296833530 1.084730690 0.514389170 C17 C 0.293381970 1.004769790 0.681300810 C18 C 0.222921410 1.342813860 0.730047690 C19 C 0.227849890 1.257133720 0.662373780 C20 C 0.248946470 1.440666580 0.676461280 C21 C 0.269184770 1.629331890 0.696891640 C22 C 0.302895790 1.640959930 0.563939370 C23 C 0.473435910 0.822999260 0.445971650 C24 C 0.439715840 0.811361620 0.578926390 C25 C -0.066560990 1.006866450 0.703387020 C26 C -0.032845160 1.018486570 0.570431720 N1 N 0.035830830 1.051246340 0.510693130 N2 N -0.023786530 1.030681910 0.745799020 N3 N 0.304906960 1.550085360 0.505484950 N4 N 0.245300450 1.529520160 0.740589490 N5 N 0.441571730 0.894537170 0.410945320 N6 N 0.381955000 0.873977760 0.646049010 O1 O 0.325904210 1.723916060 0.514601500 O2 O 0.264097150 1.702604430 0.758319660 O3 O 0.524200600 0.772900450 0.377439240 O4 O 0.462382030 0.751557950 0.621162370 O5 O -0.126255500 0.978827520 0.765866450 O6 O -0.064447540 1.000118400 0.522139550 H1 H 0.283351630 1.173096180 0.386584580 H2 H 0.169077780 1.114819800 0.396001850 H3 H 0.059846730 1.077136080 0.826766700 H4 H 0.379191400 1.033634380 0.344340220 H5 H 0.178534140 1.136938710 0.799946400 H6 H 0.308415260 1.373117860 0.393303760 H7 H 0.269955910 0.995959480 0.775110270 H8 H 0.199198860 1.335440420 0.824063810 H9 H 0.464370040 0.901353030 0.323097350 H10 H 0.360298120 0.865454830 0.733488350 H11 H 0.223215950 1.523072140 0.828327220 H12 H 0.327272380 1.558965710 0.417935140 H13 H 0.057347330 1.058535530 0.423157910 H14 H -0.046721990 1.022651910 0.833552750 #END data_TH5_02007 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 13.8149 _cell_length_b 20.167 _cell_length_c 12.4796 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.936004690 0.318752310 0.476476890 C2 C 0.977872020 0.109564990 0.425605330 C3 C 1.075456170 0.397950360 0.419149610 C4 C 1.134470390 0.421894100 0.336431900 C5 C 0.941332980 0.219695130 0.363616230 C6 C 1.123199520 0.397647390 0.231900890 C7 C 0.989139580 0.133810440 0.530136330 C8 C 1.052904920 0.349430260 0.209979030 C9 C 0.834777260 0.331038410 0.431175620 C10 C 0.976363170 0.201489060 0.551248910 C11 C 0.915145450 0.273877620 0.283020000 C12 C 0.994969770 0.326068870 0.292092400 C13 C 0.670001320 0.369574120 0.429498050 C14 C 1.006259700 0.350360390 0.396811940 C15 C 0.758724880 0.362268830 0.482614610 C16 C 0.952623150 0.243984850 0.468335630 C17 C 0.953813710 0.152971270 0.342073240 C18 C 0.736166780 0.313744520 0.273450330 C19 C 0.823484300 0.306745760 0.326456890 C20 C 0.658727620 0.345323590 0.324970320 C21 C 0.488358800 0.383916660 0.318344450 C22 C 0.500707620 0.410479940 0.432851530 C23 C 1.027309670 0.021422190 0.598930410 C24 C 1.014975130 -0.005137210 0.484417450 C25 C 1.254848680 0.470233530 0.164776720 C26 C 1.267200560 0.496790950 0.279288240 N1 N 1.205313710 0.469833950 0.354592090 N2 N 1.183482190 0.422864210 0.152101690 N3 N 0.591045270 0.400650490 0.477667590 N4 N 0.569205460 0.353671210 0.275183050 N5 N 1.013096070 0.088853310 0.610760800 N6 N 0.991260960 0.041885620 0.408272310 O1 O 0.435723170 0.437956250 0.479875410 O2 O 0.413092260 0.389273330 0.269964880 O3 O 1.047974760 -0.014399800 0.672980350 O4 O 1.025375630 -0.063084950 0.463061020 O5 O 1.304303660 0.489606460 0.091424240 O6 O 1.326953080 0.538284930 0.301341760 H1 H 0.944767710 0.337604260 0.557758310 H2 H 1.084769070 0.417050770 0.499789490 H3 H 1.044772260 0.330989490 0.128783640 H4 H 0.985257130 0.219750630 0.632452240 H5 H 0.906383330 0.255020660 0.201741470 H6 H 0.766693430 0.381218920 0.563523360 H7 H 0.945255400 0.133694330 0.261440500 H8 H 0.726680940 0.295148470 0.192527640 H9 H 1.021470140 0.105632520 0.686656850 H10 H 0.983368780 0.023649230 0.333195240 H11 H 0.559973450 0.336417580 0.199687570 H12 H 0.598092180 0.418413690 0.553143080 H13 H 1.214312620 0.487810170 0.429680690 H14 H 1.176196370 0.405828040 0.076217320 #END data_TH5_02008 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 44.6013 _cell_length_b 21.647 _cell_length_c 13.4969 _cell_angle_alpha 90.0 _cell_angle_beta 122.0411 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.342381320 0.901651940 0.636017710 C2 C 0.437804010 0.916184880 0.975810950 C3 C 0.313259440 0.793083970 0.570383740 C4 C 0.297910880 0.742555980 0.592080760 C5 C 0.374637220 0.907197730 0.849359460 C6 C 0.294602970 0.742765460 0.689728870 C7 C 0.441112130 0.915977700 0.878164310 C8 C 0.306641150 0.793502140 0.765783800 C9 C 0.319908140 0.955265650 0.634961750 C10 C 0.410918770 0.911340460 0.765482360 C11 C 0.336259810 0.902039910 0.816737780 C12 C 0.321758000 0.843178350 0.743721030 C13 C 0.283918370 1.046712920 0.562451830 C14 C 0.325071220 0.842969020 0.645895070 C15 C 0.303719410 1.000495900 0.550183390 C16 C 0.377951290 0.906988640 0.751536250 C17 C 0.404298940 0.911756470 0.960882340 C18 C 0.297103150 1.000919880 0.745585030 C19 C 0.316595220 0.955477160 0.732788500 C20 C 0.280612370 1.046925320 0.660103200 C21 C 0.243357340 1.141191410 0.589926170 C22 C 0.246979980 1.140959980 0.482955380 C23 C 0.506377770 0.925245710 1.003937280 C24 C 0.502754120 0.925466950 1.110907500 C25 C 0.266461580 0.639263530 0.638847530 C26 C 0.270087860 0.639032030 0.531882900 N1 N 0.285579770 0.691117030 0.518774560 N2 N 0.279172420 0.691521960 0.707933000 N3 N 0.267068710 1.093366840 0.479578020 N4 N 0.260665660 1.093779570 0.668745930 N5 N 0.474956170 0.920475140 0.897106940 N6 N 0.468547730 0.920882030 1.086260870 O1 O 0.233171950 1.179785610 0.407496840 O2 O 0.226526170 1.180203260 0.603575320 O3 O 0.534770680 0.928992270 1.013234370 O4 O 0.528128230 0.929390100 1.209324830 O5 O 0.253405360 0.596610900 0.660490000 O6 O 0.260056130 0.596183770 0.464415730 H1 H 0.344954230 0.901490070 0.560090880 H2 H 0.315694070 0.792460520 0.494543640 H3 H 0.303956020 0.793201070 0.841126690 H4 H 0.413770740 0.911219320 0.690476050 H5 H 0.333689700 0.902202670 0.892670210 H6 H 0.306112960 1.000752480 0.474256220 H7 H 0.402029090 0.911961100 1.037054920 H8 H 0.294378770 1.001505720 0.820844800 H9 H 0.477762880 0.920387830 0.827429730 H10 H 0.466576480 0.921089080 1.157611810 H11 H 0.258038270 1.094537480 0.738779170 H12 H 0.269219790 1.093822190 0.408583990 H13 H 0.287793400 0.690296100 0.447912440 H14 H 0.276604620 0.691005930 0.778092310 #END data_TH5_02009 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.1786 _cell_length_b 22.185 _cell_length_c 15.426 _cell_angle_alpha 90.0 _cell_angle_beta 72.4401 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.151994060 0.883301310 0.691014150 C2 C 0.089066370 0.859822870 0.978961970 C3 C 0.011742560 0.952861750 0.638888690 C4 C -0.036170530 1.010410270 0.640268320 C5 C 0.158175440 0.916827780 0.840483410 C6 C -0.003468890 1.057291530 0.688213530 C7 C 0.056368410 0.812940850 0.931017430 C8 C 0.077177100 1.046672820 0.734831440 C9 C 0.280933380 0.896966930 0.656554650 C10 C 0.074830780 0.818197450 0.837172140 C11 C 0.212515440 0.970064760 0.779748240 C12 C 0.124035900 0.989738740 0.733118230 C13 C 0.477527780 0.886350950 0.562976080 C14 C 0.091276870 0.942773070 0.685084810 C15 C 0.362043640 0.868261510 0.586185620 C16 C 0.125415930 0.869861730 0.792452380 C17 C 0.140264620 0.912012040 0.933113380 C18 C 0.427484280 0.962067260 0.682130670 C19 C 0.313695620 0.943931490 0.704588520 C20 C 0.510231560 0.933229090 0.610924770 C21 C 0.714401830 0.924485240 0.516704710 C22 C 0.678576890 0.873130800 0.464181130 C23 C -0.016375170 0.751981100 1.071511750 C24 C 0.019434920 0.803341550 1.124035390 C25 C -0.133334640 1.129199990 0.644284180 C26 C -0.169164830 1.077842050 0.591768050 N1 N -0.116677610 1.023000500 0.594875740 N2 N -0.053332160 1.113815720 0.687753240 N3 N 0.562699960 0.858935910 0.492643020 N4 N 0.626052630 0.949744440 0.585529350 N5 N 0.005728040 0.761850350 0.979374950 N6 N 0.069077500 0.852664660 1.072248520 O1 O 0.747316920 0.847202850 0.402454310 O2 O 0.812983870 0.941348160 0.498725240 O3 O -0.060671490 0.706336060 1.108587120 O4 O 0.004960140 0.800489590 1.204871230 O5 O -0.172701200 1.179357870 0.647098240 O6 O -0.238391720 1.085210170 0.550836680 H1 H 0.126566790 0.846846670 0.653734890 H2 H -0.014155920 0.916882320 0.601565140 H3 H 0.101902450 1.083275020 0.771740930 H4 H 0.049196950 0.781643900 0.800696420 H5 H 0.237940440 1.006516660 0.817033550 H6 H 0.337632220 0.831923570 0.548637040 H7 H 0.165262920 0.948040350 0.970865660 H8 H 0.453705550 0.998306450 0.718818320 H9 H -0.018336610 0.727617080 0.945668280 H10 H 0.092229840 0.886144100 1.107787270 H11 H 0.650971380 0.983528060 0.619531150 H12 H 0.540387600 0.825009950 0.457401700 H13 H -0.141150610 0.989591870 0.559967180 H14 H -0.030566310 1.148118150 0.722080970 #END data_TH5_02010 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.1081 _cell_length_b 12.8051 _cell_length_c 24.7761 _cell_angle_alpha 90.0 _cell_angle_beta 51.4416 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.291326510 0.989263720 0.153737240 C2 C 0.459053880 0.889262810 -0.019346730 C3 C 0.270011310 1.188630440 0.167008250 C4 C 0.266952920 1.280085950 0.138406820 C5 C 0.364808880 0.949780700 0.031374700 C6 C 0.279787270 1.277225830 0.073455960 C7 C 0.446219530 0.892119010 0.045603600 C8 C 0.295695090 1.182908130 0.037037820 C9 C 0.252619500 0.915627500 0.151350200 C10 C 0.392268550 0.924067990 0.103718880 C11 C 0.315079930 0.983969610 0.033531170 C12 C 0.298608070 1.093011770 0.065644970 C13 C 0.177207710 0.791884570 0.194307020 C14 C 0.285749390 1.095876680 0.130713840 C15 C 0.208814750 0.855712810 0.205125990 C16 C 0.351951610 0.952644570 0.096442230 C17 C 0.417951000 0.918350200 -0.026252540 C18 C 0.234499900 0.849979640 0.075156330 C19 C 0.265478180 0.912758800 0.086281240 C20 C 0.190044210 0.789018270 0.129355380 C21 C 0.112909130 0.661344000 0.170595980 C22 C 0.098848630 0.664481070 0.241747050 C23 C 0.542761190 0.829849400 -0.003636940 C24 C 0.556822680 0.826729700 -0.074789570 C25 C 0.261029540 1.466977220 0.078336890 C26 C 0.246974400 1.470111830 0.149485690 N1 N 0.251329300 1.375609630 0.172800510 N2 N 0.276192090 1.370070200 0.046981500 N3 N 0.132631600 0.729963900 0.246733980 N4 N 0.157499350 0.724408550 0.120911970 N5 N 0.488396810 0.862515540 0.050074450 N6 N 0.513257100 0.856973830 -0.075741890 O1 O 0.060889450 0.613121150 0.289693580 O2 O 0.086657510 0.607385060 0.159269460 O3 O 0.577017600 0.805368340 0.004391920 O4 O 0.602796100 0.799662050 -0.126041190 O5 O 0.258901850 1.544084540 0.051985330 O6 O 0.233142500 1.549832810 0.182407730 H1 H 0.281347850 0.991485450 0.204240680 H2 H 0.259987820 1.191691690 0.217323700 H3 H 0.305544700 1.181543320 -0.013205900 H4 H 0.382768230 0.926003620 0.153763410 H5 H 0.325062660 0.981744400 -0.016974440 H6 H 0.198530670 0.857361960 0.255603770 H7 H 0.428319860 0.915855720 -0.076765020 H8 H 0.244090220 0.847190100 0.025074240 H9 H 0.479751470 0.864173100 0.096641970 H10 H 0.523148950 0.854514370 -0.122980960 H11 H 0.166267200 0.721522230 0.074294270 H12 H 0.122864860 0.731207670 0.293921390 H13 H 0.241944960 1.378899190 0.219750230 H14 H 0.285337340 1.369227980 0.000128840 #END data_TH5_02011 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.9167 _cell_length_b 40.6875 _cell_length_c 10.9504 _cell_angle_alpha 90.0 _cell_angle_beta 127.3218 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.340859410 0.369169320 0.043613360 C2 C 0.166320210 0.449426230 -0.260105040 C3 C 0.370991040 0.367125060 0.306497060 C4 C 0.329664550 0.365290700 0.385050240 C5 C 0.183357690 0.397314770 -0.142540650 C6 C 0.226262970 0.363635510 0.302792580 C7 C 0.269720380 0.451081150 -0.177853030 C8 C 0.164079860 0.363813960 0.141896310 C9 C 0.294888320 0.339137300 -0.061454180 C10 C 0.330115030 0.425634380 -0.077361450 C11 C 0.149492080 0.366106340 -0.108623680 C12 C 0.205488020 0.365631330 0.065280730 C13 C 0.291236830 0.289034830 -0.181399240 C14 C 0.309076600 0.367288840 0.147687120 C15 C 0.344785070 0.315125880 -0.079781930 C16 C 0.286944990 0.398972980 -0.060136960 C17 C 0.123201570 0.422322460 -0.241958040 C18 C 0.137875030 0.311815270 -0.244395080 C19 C 0.191299140 0.337479580 -0.143865420 C20 C 0.187834890 0.287380610 -0.263665150 C21 C 0.179233110 0.235657430 -0.391136550 C22 C 0.292505090 0.237470190 -0.301021900 C23 C 0.256996040 0.504870900 -0.295212990 C24 C 0.143724300 0.503059450 -0.385307490 C25 C 0.242644200 0.361508420 0.543612160 C26 C 0.355916390 0.363324280 0.633722140 N1 N 0.388688430 0.365049120 0.544987290 N2 N 0.188385730 0.361843370 0.385644080 N3 N 0.337869240 0.264195110 -0.204136830 N4 N 0.137563480 0.260991400 -0.363502680 N5 N 0.309411530 0.478499120 -0.199457300 N6 N 0.109111140 0.475292000 -0.358800610 O1 O 0.338174130 0.216900960 -0.314504150 O2 O 0.130536910 0.213575010 -0.479672930 O3 O 0.296887910 0.527801360 -0.307777850 O4 O 0.089247470 0.524482530 -0.472917900 O5 O 0.204259150 0.359915730 0.607134130 O6 O 0.411902220 0.363247860 0.772318200 H1 H 0.421261210 0.370456800 0.107571360 H2 H 0.451130090 0.368396110 0.371265970 H3 H 0.084131350 0.362524150 0.079314330 H4 H 0.410079810 0.427156090 -0.014227080 H5 H 0.069089460 0.364821070 -0.172587840 H6 H 0.424813230 0.316175770 -0.016650910 H7 H 0.043078760 0.421280840 -0.306177920 H8 H 0.057813910 0.310304420 -0.308631450 H9 H 0.383966860 0.480038290 -0.140843780 H10 H 0.034329120 0.474441920 -0.418971780 H11 H 0.062870410 0.259463840 -0.423698770 H12 H 0.412514740 0.265058960 -0.145533000 H13 H 0.463494280 0.366236210 0.605962010 H14 H 0.113853360 0.360636040 0.327818970 #END data_TH5_02012 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.3149 _cell_length_b 17.7948 _cell_length_c 36.4503 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.796866330 0.103747180 0.571052250 C2 C 0.594055840 0.141741600 0.669250400 C3 C 0.884267980 0.220907210 0.538019680 C4 C 0.958283080 0.283913740 0.539963680 C5 C 0.777883830 0.131828260 0.636460290 C6 C 1.020397220 0.299516710 0.572355670 C7 C 0.531941440 0.126136200 0.636859190 C8 C 1.008558390 0.252130900 0.602837770 C9 C 0.880946920 0.040476460 0.582159970 C10 C 0.593514180 0.113321380 0.604097090 C11 C 0.911820710 0.132623670 0.631000940 C12 C 0.935316830 0.190067760 0.600683760 C13 C 0.979581730 -0.078919390 0.577681260 C14 C 0.873092280 0.174435760 0.568232970 C15 C 0.898787220 -0.026516760 0.563741330 C16 C 0.715657310 0.116196440 0.604010320 C17 C 0.717810670 0.144547620 0.668915080 C18 C 1.023070140 0.004700370 0.628560490 C19 C 0.943170590 0.056106020 0.614611300 C20 C 1.041689940 -0.063319370 0.610074450 C21 C 1.146275880 -0.185654110 0.606971700 C22 C 1.078235820 -0.202744420 0.571487070 C23 C 0.339547970 0.135607790 0.669144490 C24 C 0.407592300 0.152710020 0.704627580 C25 C 1.111089270 0.413107190 0.544735860 C26 C 1.043038140 0.396017980 0.509252650 N1 N 0.972694720 0.332572480 0.510319100 N2 N 1.093016780 0.362798660 0.573066810 N3 N 1.000879230 -0.147279030 0.560197850 N4 N 1.121188760 -0.117060480 0.622949140 N5 N 0.408879190 0.123900220 0.638461430 N6 N 0.529203120 0.154123380 0.701208130 O1 O 1.091851790 -0.260687140 0.554787140 O2 O 1.216591550 -0.229352710 0.619830690 O3 O 0.232986360 0.132692910 0.668333890 O4 O 0.357720230 0.164052600 0.733377880 O5 O 1.175635070 0.466833510 0.547477510 O6 O 1.050878550 0.435510910 0.482433170 H1 H 0.748565810 0.091613820 0.545865710 H2 H 0.836579890 0.209331340 0.512814240 H3 H 1.057031690 0.264714500 0.627782420 H4 H 0.544583750 0.101289340 0.579173590 H5 H 0.960113060 0.144756900 0.656189010 H6 H 0.851162400 -0.039142640 0.538644680 H7 H 0.765047440 0.156670370 0.694141170 H8 H 1.071601080 0.016226470 0.653615960 H9 H 0.362808360 0.112693290 0.615288060 H10 H 0.572843150 0.165460610 0.724815710 H11 H 1.166697040 -0.106585230 0.646310510 H12 H 0.956675550 -0.159338150 0.536777260 H13 H 0.928390520 0.322037080 0.486742130 H14 H 1.138432980 0.374793940 0.596270700 #END data_TH5_02013 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 39.4191 _cell_length_b 10.8558 _cell_length_c 33.9226 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.909378320 0.632494990 0.096761840 C2 C 0.813943430 0.440757100 0.103363910 C3 C 0.946353720 0.639972960 0.160283590 C4 C 0.963982230 0.574336430 0.189359830 C5 C 0.874793760 0.445545320 0.098274450 C6 C 0.964706810 0.445271530 0.188325800 C7 C 0.813218400 0.569820780 0.104396540 C8 C 0.947802820 0.381708350 0.158215240 C9 C 0.925252450 0.581786430 0.058986540 C10 C 0.843538030 0.636896080 0.102348750 C11 C 0.910718850 0.393632240 0.094848060 C12 C 0.930463900 0.447210740 0.129636320 C13 C 0.951839330 0.588630250 -0.004801950 C14 C 0.929738590 0.576509020 0.130671760 C15 C 0.938071460 0.649719210 0.027880290 C16 C 0.874067590 0.574842240 0.099309890 C17 C 0.844988710 0.378627820 0.100281510 C18 C 0.939518210 0.391457720 0.025808640 C19 C 0.925977300 0.452487960 0.057949770 C20 C 0.952561880 0.459565970 -0.005837510 C21 C 0.980004020 0.460579990 -0.071634640 C22 C 0.979211390 0.601964360 -0.070500850 C23 C 0.750460250 0.570926320 0.109682150 C24 C 0.751254670 0.429539850 0.108554620 C25 C 1.000029770 0.436990820 0.248778610 C26 C 0.999233720 0.578376270 0.249913070 N1 N 0.981146850 0.633760510 0.219852500 N2 N 0.982550080 0.383744480 0.217850070 N3 N 0.965093360 0.652665070 -0.036928920 N4 N 0.966491820 0.402647900 -0.038935530 N5 N 0.781767920 0.627787730 0.107482300 N6 N 0.783172080 0.377774740 0.105478460 O1 O 0.990197130 0.663820500 -0.097178100 O2 O 0.991655520 0.404648270 -0.099253170 O3 O 0.724229700 0.627735840 0.112309040 O4 O 0.725686440 0.368556100 0.110247010 O5 O 1.014924370 0.377217330 0.273294530 O6 O 1.013462180 0.636395940 0.275376440 H1 H 0.908814070 0.732852160 0.097565370 H2 H 0.945951330 0.739873420 0.161353440 H3 H 0.948520930 0.281788980 0.157685700 H4 H 0.842696520 0.736783250 0.103172930 H5 H 0.911280370 0.293274870 0.094044450 H6 H 0.937634510 0.749661280 0.028388260 H7 H 0.845269360 0.278695380 0.099503790 H8 H 0.940199410 0.291579720 0.024713180 H9 H 0.780841630 0.720956990 0.108259850 H10 H 0.783293440 0.284540630 0.104767670 H11 H 0.967191380 0.309492360 -0.040105370 H12 H 0.964745450 0.745912770 -0.036605160 H13 H 0.980846250 0.726948010 0.220991630 H14 H 0.983299540 0.290528980 0.217493630 #END data_TH5_02014 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 24.254 _cell_length_b 23.4085 _cell_length_c 10.892 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.686412740 0.560588610 0.950329510 C2 C 0.530070170 0.568861630 1.136652160 C3 C 0.685313290 0.562808860 0.711430030 C4 C 0.670933120 0.592447530 0.604343380 C5 C 0.605394720 0.611713560 1.026394470 C6 C 0.645056010 0.645862300 0.612437850 C7 C 0.555947530 0.515447510 1.128562230 C8 C 0.633530510 0.669693350 0.727627060 C9 C 0.721184270 0.604940920 1.018263980 C10 C 0.606892520 0.510294090 1.068910440 C11 C 0.638521000 0.659443990 0.965311330 C12 C 0.647861200 0.640150620 0.832853460 C13 C 0.799321770 0.642022370 1.128481790 C14 C 0.673786110 0.586639830 0.824744310 C15 C 0.772862170 0.596614260 1.068855400 C16 C 0.631318340 0.558202710 1.018287130 C17 C 0.555109990 0.617180820 1.085101670 C18 C 0.721079690 0.703496900 1.085065550 C19 C 0.695259730 0.658451920 1.026377500 C20 C 0.773443530 0.695435960 1.136584290 C21 C 0.852776250 0.736159770 1.250559180 C22 C 0.881123900 0.677646910 1.241687090 C23 C 0.479521020 0.468778670 1.241859610 C24 C 0.451170500 0.527291600 1.250712120 C25 C 0.640889130 0.654340680 0.385632030 C26 C 0.669232560 0.595824720 0.376765060 N1 N 0.681606130 0.570360820 0.487863350 N2 N 0.631477780 0.673831920 0.503542650 N3 N 0.851408480 0.635927880 1.181031540 N4 N 0.801277360 0.739397450 1.196731300 N5 N 0.529549190 0.468535100 1.181146320 N6 N 0.479423580 0.572006090 1.196827190 O1 O 0.926199470 0.669035730 1.284899270 O2 O 0.874239210 0.776298650 1.301143380 O3 O 0.459266620 0.426188220 1.285126660 O4 O 0.407293460 0.533448730 1.301340870 O5 O 0.627857410 0.681157380 0.295515010 O6 O 0.679809710 0.573886910 0.279260670 H1 H 0.706533430 0.519054390 0.944038460 H2 H 0.705333490 0.521487550 0.704149580 H3 H 0.613484830 0.711068020 0.732877440 H4 H 0.626576460 0.468747950 1.063152230 H5 H 0.618397150 0.700976380 0.971608140 H6 H 0.793254620 0.555436720 1.063090560 H7 H 0.534731860 0.658332590 1.091877280 H8 H 0.701406400 0.745015110 1.091846660 H9 H 0.547738840 0.429680070 1.176038770 H10 H 0.460237640 0.610295090 1.203394770 H11 H 0.783109130 0.778215510 1.203307790 H12 H 0.870612260 0.597600380 1.175918970 H13 H 0.700266410 0.531822600 0.480557120 H14 H 0.612770560 0.712441670 0.507925280 #END data_TH5_02015 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 32.8636 _cell_length_b 10.0552 _cell_length_c 20.86 _cell_angle_alpha 90.0 _cell_angle_beta 124.6697 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.142074680 0.520594380 0.248499440 C2 C -0.012842610 0.432707420 0.132224930 C3 C 0.166136780 0.706232320 0.188892020 C4 C 0.162104450 0.839961630 0.167122000 C5 C 0.059251070 0.567390480 0.215713280 C6 C 0.133633830 0.928004700 0.178404650 C7 C 0.015627680 0.344661900 0.120944150 C8 C 0.109164630 0.882409690 0.211466790 C9 C 0.160334970 0.532644350 0.333975300 C10 C 0.066243060 0.368464840 0.157388280 C11 C 0.089383090 0.683535990 0.269380040 C12 C 0.113341230 0.750265320 0.232783230 C13 C 0.212142290 0.489444100 0.471824680 C14 C 0.141864140 0.662063740 0.221481620 C15 C 0.200256490 0.467203040 0.396673550 C16 C 0.087772690 0.479187770 0.204410720 C17 C 0.009271520 0.544650240 0.179963430 C18 C 0.143283400 0.643367330 0.419250650 C19 C 0.131811900 0.620842810 0.345278530 C20 C 0.183669980 0.577479400 0.483107290 C21 C 0.235741920 0.537082350 0.625726250 C22 C 0.266931050 0.440639790 0.613366250 C23 C -0.057350710 0.201695710 0.034371460 C24 C -0.088540220 0.298154020 0.046723480 C25 C 0.153152580 1.115489460 0.122878210 C26 C 0.184337820 1.019039020 0.110512790 N1 N 0.185801760 0.889616650 0.134029950 N2 N 0.130649720 1.060167940 0.155884470 N3 N 0.251984070 0.426065840 0.537010050 N4 N 0.196827640 0.596599740 0.558865640 N5 N -0.007904930 0.234588260 0.072977780 N6 N -0.063054780 0.405137450 0.094835570 O1 O 0.301984460 0.382046190 0.666885600 O2 O 0.244816720 0.558853660 0.689544040 O3 O -0.075051830 0.104208630 -0.006290750 O4 O -0.132227250 0.281038190 0.016344580 O5 O 0.148771000 1.231339110 0.104858870 O6 O 0.205933740 1.054529150 0.082183990 H1 H 0.164211820 0.452131810 0.239726170 H2 H 0.188270600 0.638897110 0.179910120 H3 H 0.087217920 0.951383050 0.219948750 H4 H 0.087949660 0.299689970 0.148268910 H5 H 0.067242800 0.751991980 0.278150070 H6 H 0.222535820 0.398854710 0.388574120 H7 H -0.013099670 0.612183820 0.188314100 H8 H 0.121480750 0.711315620 0.428618860 H9 H 0.012177780 0.170113490 0.064282030 H10 H -0.084091310 0.467830750 0.102427980 H11 H 0.176611910 0.659891090 0.567927490 H12 H 0.272886140 0.362198100 0.529775290 H13 H 0.206489460 0.827212200 0.125511050 H14 H 0.110223270 1.124925480 0.163668650 #END data_TH5_02016 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.8246 _cell_length_b 7.5117 _cell_length_c 30.2548 _cell_angle_alpha 90.0 _cell_angle_beta 65.6484 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.058906040 0.062624370 0.829477280 C2 C 0.081460390 0.108182530 0.961507920 C3 C -0.023887380 0.215437260 0.826973050 C4 C -0.052080260 0.373359130 0.830611670 C5 C 0.084746660 0.225068300 0.886293000 C6 C -0.032613050 0.535157810 0.839571260 C7 C 0.061995150 -0.053617370 0.952548010 C8 C 0.015066400 0.539202900 0.844903080 C9 C 0.113126420 0.110297960 0.790238120 C10 C 0.053898660 -0.075739750 0.910133890 C11 C 0.094934490 0.362066990 0.846059440 C12 C 0.042638250 0.382718910 0.841260380 C13 C 0.191660440 0.074542850 0.716720780 C14 C 0.023136390 0.220628320 0.832283620 C15 C 0.142325120 0.011665280 0.749310410 C16 C 0.065245020 0.062977580 0.877317350 C17 C 0.092851490 0.248035250 0.928063080 C18 C 0.181282730 0.335417660 0.767240790 C19 C 0.132630010 0.272386070 0.799214580 C20 C 0.211129570 0.236334410 0.725681700 C21 C 0.292987870 0.207061790 0.650319330 C22 C 0.271661100 0.029822890 0.640503920 C23 C 0.057707830 -0.181687890 1.029653960 C24 C 0.079026920 -0.004434360 1.039471530 C25 C -0.109241760 0.700153570 0.838281740 C26 C -0.130569390 0.522906910 0.828470700 N1 N -0.099669590 0.375553860 0.825559870 N2 N -0.061959760 0.688979610 0.842916670 N3 N 0.222680240 -0.019623380 0.674931010 N4 N 0.260395700 0.293788150 0.692290750 N5 N 0.051202890 -0.189116450 0.986809390 N6 N 0.088914020 0.124305640 1.004163920 O1 O 0.296195920 -0.059285980 0.605120910 O2 O 0.335285750 0.265627150 0.623109350 O3 O 0.047446640 -0.305225730 1.057575990 O4 O 0.086521100 0.019710400 1.075575530 O5 O -0.132389550 0.838921810 0.841673400 O6 O -0.171488770 0.514001580 0.823693380 H1 H 0.043769560 -0.063188080 0.822511210 H2 H -0.039302450 0.090891180 0.820028090 H3 H 0.029788860 0.665154670 0.851831990 H4 H 0.038813580 -0.201526920 0.903545300 H5 H 0.110071190 0.487873750 0.853028690 H6 H 0.127615340 -0.113744580 0.742035180 H7 H 0.107907000 0.372745960 0.935344730 H8 H 0.196715700 0.460495640 0.773839550 H9 H 0.037126970 -0.306733280 0.980835780 H10 H 0.102947370 0.240377430 1.011132240 H11 H 0.274974410 0.410389640 0.698273080 H12 H 0.209143060 -0.136703030 0.667974620 H13 H -0.114230190 0.259721480 0.819086110 H14 H -0.048402100 0.806831000 0.849377240 #END data_TH5_02017 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.4188 _cell_length_b 23.6424 _cell_length_c 14.0671 _cell_angle_alpha 90.0 _cell_angle_beta 104.66 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.147471260 0.626540160 0.822642330 C2 C -0.180385840 0.558956400 0.797897000 C3 C 0.287215080 0.564197810 0.758944130 C4 C 0.311874510 0.535829790 0.679568160 C5 C -0.041646750 0.602782670 0.730035890 C6 C 0.236239130 0.537166890 0.586824110 C7 C -0.104753260 0.557620900 0.890641250 C8 C 0.135864040 0.566871860 0.573359820 C9 C 0.124022350 0.686468470 0.781871020 C10 C 0.003096640 0.579049010 0.902887750 C11 C 0.007490310 0.629014610 0.650999830 C12 C 0.112184700 0.594751120 0.652099200 C13 C 0.138721180 0.787879640 0.779396600 C14 C 0.187957850 0.593412560 0.745010430 C15 C 0.169133310 0.736075210 0.827020730 C16 C 0.034123630 0.601443580 0.822947180 C17 C -0.148252090 0.581722520 0.717298510 C18 C 0.017776070 0.738752250 0.641442780 C19 C 0.048246960 0.687808520 0.688960710 C20 C 0.063080270 0.789217550 0.686656020 C21 C 0.074701140 0.893810340 0.679760000 C22 C 0.157559440 0.892344870 0.781354900 C23 C -0.244231680 0.512394390 0.964936770 C24 C -0.327082190 0.513852600 0.863335800 C25 C 0.360415140 0.477860140 0.515034180 C26 C 0.443266750 0.476391680 0.616633720 N1 N 0.410698640 0.505757350 0.689612030 N2 N 0.264182340 0.508346440 0.509954560 N3 N 0.181714640 0.839099890 0.821630130 N4 N 0.035183380 0.841691670 0.641979210 N5 N -0.140282760 0.534588180 0.968750490 N6 N -0.286796240 0.537179730 0.789094620 O1 O 0.198359730 0.934897050 0.822656490 O2 O 0.046486880 0.937582340 0.636414710 O3 O -0.268806610 0.493145120 1.036112150 O4 O -0.420677390 0.495811950 0.849861960 O5 O 0.378652140 0.453943530 0.444902210 O6 O 0.530525430 0.451246830 0.631150490 H1 H 0.206280860 0.625500630 0.894758660 H2 H 0.346337100 0.562899220 0.830436240 H3 H 0.077884560 0.567640600 0.501265450 H4 H 0.061006490 0.577811470 0.974993840 H5 H -0.051325770 0.630052590 0.578886690 H6 H 0.227755690 0.735506380 0.898801210 H7 H -0.207441700 0.582556690 0.645817230 H8 H -0.040711730 0.740254710 0.569640970 H9 H -0.086585780 0.533336170 1.036173890 H10 H -0.342329780 0.537852770 0.722568050 H11 H -0.019337430 0.843329910 0.574990090 H12 H 0.236428890 0.838806170 0.888588640 H13 H 0.466131490 0.504402910 0.756155600 H14 H 0.210384690 0.508928180 0.442548320 #END data_TH5_02018 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 21.7868 _cell_length_b 18.492 _cell_length_c 17.3649 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.789270930 0.586345990 0.924575050 C2 C 0.624671460 0.465711510 0.972701910 C3 C 0.811859160 0.698920980 1.009960830 C4 C 0.822692180 0.726476150 1.083890660 C5 C 0.729011580 0.499884540 0.999660180 C6 C 0.823267560 0.679888370 1.147569510 C7 C 0.624096230 0.512296700 0.909021930 C8 C 0.813008650 0.605697270 1.137385390 C9 C 0.838336990 0.527531810 0.918519400 C10 C 0.676419230 0.552868670 0.890712780 C11 C 0.790335070 0.500124660 1.042426260 C12 C 0.802350760 0.578955340 1.064220190 C13 C 0.921733130 0.460786770 0.862048380 C14 C 0.801775590 0.625627130 1.000426070 C15 C 0.879394510 0.517739900 0.858681100 C16 C 0.728434970 0.546555320 0.935866230 C17 C 0.677570620 0.459646170 1.018141250 C18 C 0.880542150 0.424511300 0.986099220 C19 C 0.838912210 0.480857840 0.982311950 C20 C 0.922306080 0.414195810 0.925724110 C21 C 1.008299160 0.343222210 0.870500290 C22 C 1.007670060 0.394259040 0.800744970 C23 C 0.516521480 0.479239800 0.878243200 C24 C 0.517149690 0.428211840 0.948007290 C25 C 0.844836460 0.781664370 1.236586050 C26 C 0.844201270 0.832700280 1.166828950 N1 N 0.833109540 0.799889070 1.096697050 N2 N 0.834223080 0.709642830 1.220051950 N3 N 0.964101870 0.448515410 0.803310670 N4 N 0.965210040 0.358260050 0.926658940 N5 N 0.570480510 0.516632000 0.865430450 N6 N 0.571596500 0.426385530 0.988782870 O1 O 1.042903490 0.387128160 0.747628610 O2 O 1.044063690 0.293580280 0.875503960 O3 O 0.471854730 0.485921660 0.837722570 O4 O 0.473004100 0.392387710 0.965614690 O5 O 0.853978510 0.803350210 1.301148580 O6 O 0.852807850 0.896907150 1.173275190 H1 H 0.788822470 0.622570100 0.875059200 H2 H 0.811511990 0.735448860 0.961050290 H3 H 0.813549180 0.570098510 1.187064050 H4 H 0.675492500 0.588775110 0.841294910 H5 H 0.790779030 0.463898600 1.091940560 H6 H 0.879334900 0.553499370 0.809128790 H7 H 0.677535930 0.423423770 1.067310750 H8 H 0.881368830 0.388137090 1.035130570 H9 H 0.569375670 0.550043990 0.819264750 H10 H 0.571321480 0.392520220 1.034592110 H11 H 0.966178650 0.324175040 0.972268350 H12 H 0.964237750 0.481714930 0.756950940 H13 H 0.832823380 0.834201890 1.051266930 H14 H 0.834775200 0.676670260 1.266590220 #END data_TH5_02019 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 18.9908 _cell_length_b 28.4535 _cell_length_c 13.7112 _cell_angle_alpha 52.4852 _cell_angle_beta 103.1257 _cell_angle_gamma 54.6367 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.952649710 0.877688080 0.105333830 C2 C 1.503011810 0.520441280 0.840048510 C3 C 0.845823440 0.996160510 -0.249475380 C4 C 0.886456910 0.968518100 -0.301760470 C5 C 1.307833720 0.606494860 0.566786720 C6 C 1.055323640 0.813742530 -0.090427830 C7 C 1.334147610 0.675213510 0.628723610 C8 C 1.183736070 0.686447280 0.173412320 C9 C 0.960963640 0.804588760 0.218507390 C10 C 1.151131410 0.796146650 0.385058620 C11 C 1.265175910 0.591241380 0.496453480 C12 C 1.142521800 0.714786170 0.223235430 C13 C 0.852889940 0.791788230 0.258838040 C14 C 0.973347800 0.869842020 0.011519150 C15 C 0.822940110 0.875640760 0.132819060 C16 C 1.138664140 0.761547880 0.355076600 C17 C 1.489044340 0.486432230 0.807942120 C18 C 1.160854960 0.565924960 0.555721450 C19 C 1.130139010 0.649530790 0.430229740 C20 C 1.021761730 0.637009160 0.470183180 C21 C 0.918256270 0.616578000 0.521623450 C22 C 0.733267770 0.786129680 0.290110730 C23 C 1.527429640 0.593746350 0.900533080 C24 C 1.712417130 0.424200310 1.132024090 C25 C 0.973690860 0.908205250 -0.403436890 C26 C 0.788711650 1.077754060 -0.634937500 N1 N 0.762839870 1.091559540 -0.561042650 N2 N 1.089958790 0.791738510 -0.151662800 N3 N 0.718428680 0.857840890 0.180328730 N4 N 1.045562660 0.558008040 0.589743690 N5 N 1.354891190 0.703666180 0.669512430 N6 N 1.682002830 0.403848790 1.078886860 O1 O 0.610146590 0.851367970 0.210757750 O2 O 0.949233950 0.540572640 0.635110880 O3 O 1.533506470 0.627679260 0.920515220 O4 O 1.872612390 0.316884530 1.344852750 O5 O 1.013740150 0.879624940 -0.440390030 O6 O 0.674657870 1.190428830 -0.864754770 H1 H 0.821346210 0.998035510 -0.058987200 H2 H 0.714698990 1.116428680 -0.414514350 H3 H 1.314057650 0.567089530 0.335563190 H4 H 1.021311630 0.915561990 0.222725180 H5 H 1.396488090 0.470889810 0.660787630 H6 H 0.691716460 0.995398570 -0.030600600 H7 H 1.620664420 0.366222000 0.972797210 H8 H 1.291083750 0.446049650 0.719513660 H9 H 1.234240310 0.814860890 0.518721600 H10 H 1.805237340 0.291513480 1.233296380 H11 H 1.166788780 0.446155780 0.742620040 H12 H 0.595770380 0.969523590 0.027989740 H13 H 0.640334110 1.203979070 -0.715718690 H14 H 1.211328550 0.680625220 -0.001130490 #END data_TH5_02020 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 15.2243 _cell_length_b 12.4213 _cell_length_c 17.3119 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.272045070 0.795663270 0.317403050 C2 C 0.522532320 0.725407910 0.213579680 C3 C 0.186627620 0.962469850 0.266056590 C4 C 0.146803050 1.013876590 0.203093880 C5 C 0.364532990 0.725375480 0.213508490 C6 C 0.146804810 0.964584640 0.130252050 C7 C 0.522531440 0.774695860 0.286422010 C8 C 0.186633400 0.863836260 0.120296310 C9 C 0.225814200 0.686421010 0.317252390 C10 C 0.442862470 0.799375650 0.322879170 C11 C 0.272049540 0.704437420 0.182593490 C12 C 0.225792010 0.813665490 0.182747150 C13 C 0.146851750 0.535484390 0.369752700 C14 C 0.225788670 0.863045580 0.255720980 C15 C 0.186665340 0.636242740 0.379704600 C16 C 0.364531870 0.774754910 0.286481660 C17 C 0.442864410 0.700743740 0.177115730 C18 C 0.186676640 0.537601670 0.233949050 C19 C 0.225818550 0.637037470 0.244279570 C20 C 0.146858520 0.486188510 0.296912690 C21 C 0.065458390 0.328307500 0.347616940 C22 C 0.065453770 0.382307290 0.427410660 C23 C 0.685394930 0.777014270 0.289912220 C24 C 0.685395980 0.723029520 0.210112030 C25 C 0.065411410 1.117766060 0.072591070 C26 C 0.065415710 1.171767310 0.152385250 N1 N 0.106428050 1.114116150 0.210350550 N2 N 0.106432580 1.018632460 0.069245680 N3 N 0.106477850 0.481437710 0.430758750 N4 N 0.106494030 0.385942410 0.289657180 N5 N 0.603311850 0.797784980 0.320555840 N6 N 0.603313700 0.702299080 0.179453750 O1 O 0.031843040 0.340577640 0.483022100 O2 O 0.031838090 0.241599490 0.336748650 O3 O 0.752642820 0.799476010 0.323163780 O4 O 0.752644330 0.700527200 0.176875670 O5 O 0.031823000 1.159506850 0.016973020 O6 O 0.031838770 1.258503600 0.163245000 H1 H 0.272045770 0.833989880 0.374043270 H2 H 0.186260230 1.001319860 0.322202460 H3 H 0.186272390 0.826375310 0.063666520 H4 H 0.443589750 0.837533440 0.379266210 H5 H 0.272055900 0.666110030 0.125953540 H6 H 0.186296620 0.673708530 0.436332830 H7 H 0.443593330 0.662584760 0.120729060 H8 H 0.186319670 0.498746010 0.177805000 H9 H 0.604356650 0.833373070 0.373159530 H10 H 0.604358840 0.666709490 0.126850610 H11 H 0.105971660 0.349346200 0.237404570 H12 H 0.105955470 0.516032200 0.483708630 H13 H 0.105914970 1.150718920 0.262600850 H14 H 0.105912440 0.984040200 0.016294960 #END data_TH5_02021 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 22.2085 _cell_length_b 21.7977 _cell_length_c 21.7976 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.531742180 0.815934260 0.844940100 C2 C 0.360250510 0.906809880 0.830021910 C3 C 0.600339210 0.814692810 0.748133950 C4 C 0.632070630 0.848538460 0.704069450 C5 C 0.467997540 0.907334860 0.841257640 C6 C 0.631596860 0.912814610 0.706107640 C7 C 0.360723430 0.842534290 0.827985880 C8 C 0.599389770 0.943312230 0.752211190 C9 C 0.557484740 0.841546560 0.904723060 C10 C 0.415290220 0.810596950 0.832629480 C11 C 0.530864540 0.934891290 0.848712350 C12 C 0.568193030 0.909552790 0.795518390 C13 C 0.601792610 0.838750670 1.005382870 C14 C 0.568668670 0.845160430 0.793477230 C15 C 0.579688850 0.808018720 0.953606270 C16 C 0.468471650 0.842943130 0.839216460 C17 C 0.414343560 0.939218280 0.836705110 C18 C 0.578735120 0.936636450 0.957688520 C19 C 0.557008210 0.905938990 0.906766250 C20 C 0.601315170 0.903026410 1.007423330 C21 C 0.646970190 0.903152860 1.111272110 C22 C 0.647491190 0.832741500 1.109037770 C23 C 0.249680050 0.838984450 0.816322710 C24 C 0.249162460 0.909397020 0.818547430 C25 C 0.696913190 0.919304890 0.614032390 C26 C 0.697428160 0.848892830 0.611796820 N1 N 0.664702650 0.820118170 0.657398310 N2 N 0.663784250 0.944629720 0.661345590 N3 N 0.624669630 0.807173580 1.055889440 N4 N 0.623742560 0.931685410 1.059842970 N5 N 0.305856700 0.812178330 0.821287840 N6 N 0.304939920 0.936688380 0.825237350 O1 O 0.666567210 0.802196960 1.150949520 O2 O 0.665621910 0.931268610 1.155040500 O3 O 0.204034390 0.809453970 0.810627920 O4 O 0.203086650 0.938529400 0.814698520 O5 O 0.723663970 0.950049760 0.576894060 O6 O 0.724602930 0.820974830 0.572792220 H1 H 0.532109060 0.765954920 0.843356000 H2 H 0.600999380 0.764951540 0.746145810 H3 H 0.599314160 0.993084070 0.753376230 H4 H 0.415160090 0.760838290 0.830999470 H5 H 0.530492800 0.984870610 0.850296450 H6 H 0.580262400 0.758249060 0.952490140 H7 H 0.413480550 0.988972650 0.838232250 H8 H 0.578568570 0.986379820 0.959731700 H9 H 0.305485010 0.765759410 0.819746030 H10 H 0.303886290 0.983101120 0.826631410 H11 H 0.623694260 0.978082260 1.061982530 H12 H 0.625303850 0.760738920 1.055084970 H13 H 0.665457490 0.773724510 0.655328290 H14 H 0.663861100 0.991067560 0.662222810 #END data_TH5_02022 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 11.03 _cell_length_b 10.8473 _cell_length_c 24.53 _cell_angle_alpha 90.0 _cell_angle_beta 116.7314 _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 0.463414720 0.238079650 0.749976750 C2 C 0.787064150 0.422277330 0.900729090 C3 C 0.227620860 0.228371020 0.749960520 C4 C 0.117659340 0.293056130 0.749963620 C5 C 0.582906490 0.422395390 0.805643270 C6 C 0.117662200 0.422288280 0.749964270 C7 C 0.787065140 0.293046470 0.900727860 C8 C 0.227628140 0.486970200 0.749963740 C9 C 0.471599730 0.292932310 0.694324970 C10 C 0.684120330 0.228361240 0.852782700 C11 C 0.463421850 0.477251930 0.749978580 C12 C 0.335744480 0.422401840 0.749963300 C13 C 0.485611400 0.293046770 0.599258730 C14 C 0.335740310 0.292936080 0.749961400 C15 C 0.478541750 0.228365550 0.647194070 C16 C 0.582905330 0.292930940 0.805642650 C17 C 0.684120300 0.486964110 0.852784580 C18 C 0.478562790 0.486961680 0.647197880 C19 C 0.471607750 0.422398360 0.694326430 C20 C 0.485623940 0.422278280 0.599261090 C21 C 0.500051140 0.428444500 0.501266970 C22 C 0.500042350 0.286876900 0.501265530 C23 C 0.997524840 0.286876410 0.998734060 C24 C 0.997516950 0.428445750 0.998738300 C25 C -0.107112310 0.428459940 0.749985240 C26 C -0.107110270 0.286890950 0.749989460 N1 N 0.006167440 0.232503760 0.749971260 N2 N 0.006173320 0.482843720 0.749973640 N3 N 0.492768930 0.232491020 0.550653710 N4 N 0.492798460 0.482832090 0.550659560 N5 N 0.891445370 0.232492770 0.949342330 N6 N 0.891450340 0.482829890 0.949342060 O1 O 0.506001750 0.227905990 0.460802180 O2 O 0.505993480 0.487414240 0.460799610 O3 O 1.084438870 0.227903180 1.039196420 O4 O 1.084414540 0.487417800 1.039207760 O5 O -0.199908100 0.487434630 0.750009660 O6 O -0.199898030 0.227919180 0.750023720 H1 H 0.463416250 0.137592400 0.749977050 H2 H 0.226612900 0.128331750 0.749958040 H3 H 0.226626740 0.587009520 0.749965510 H4 H 0.685059110 0.128321940 0.853220920 H5 H 0.463430020 0.577739170 0.749982280 H6 H 0.478596600 0.128326060 0.646754610 H7 H 0.685063940 0.587003500 0.853222390 H8 H 0.478639120 0.587001170 0.646762670 H9 H 0.892800360 0.139170450 0.949969200 H10 H 0.892796880 0.576152200 0.949972520 H11 H 0.492893710 0.576154570 0.550029490 H12 H 0.492863090 0.139168600 0.550024310 H13 H 0.004729260 0.139181280 0.749980220 H14 H 0.004730410 0.576166260 0.749976320 #END data_TH5_02023 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.7426 _cell_length_b 21.4408 _cell_length_c 21.0052 _cell_angle_alpha 90.0 _cell_angle_beta 64.0882 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.352809760 0.464110740 0.747411870 C2 C 0.369140060 0.417168160 0.543695700 C3 C 0.337753450 0.581681220 0.781262230 C4 C 0.279064750 0.637380260 0.793051130 C5 C 0.272006110 0.448235390 0.665491790 C6 C 0.182577520 0.638989900 0.785606300 C7 C 0.465626230 0.415556210 0.551140450 C8 C 0.144680000 0.584902800 0.766362740 C9 C 0.267126660 0.419244050 0.797523710 C10 C 0.464988200 0.430415500 0.616283380 C11 C 0.174239780 0.467089250 0.733632770 C12 C 0.203109260 0.530128290 0.754824910 C13 C 0.190636950 0.341420060 0.888512790 C14 C 0.299769760 0.528515460 0.762284590 C15 C 0.277454560 0.379858200 0.846356230 C16 C 0.368666980 0.446622040 0.672949710 C17 C 0.271910220 0.433639800 0.601386000 C18 C 0.084385170 0.383073330 0.831454400 C19 C 0.170465940 0.420854610 0.790063900 C20 C 0.094152500 0.343026110 0.881064990 C21 C 0.010789760 0.262888640 0.974510250 C22 C 0.116485740 0.261127660 0.982667200 C23 C 0.570262340 0.383443580 0.425947510 C24 C 0.464565750 0.385215000 0.417790080 C25 C 0.156736750 0.751285360 0.816950500 C26 C 0.262439420 0.749523170 0.825100470 N1 N 0.313740600 0.692285840 0.812265210 N2 N 0.126832870 0.695404570 0.797842460 N3 N 0.196785220 0.300878290 0.938525540 N4 N 0.009881750 0.303987830 0.924095980 N5 N 0.560453780 0.398918240 0.492354140 N6 N 0.373545920 0.402035410 0.477934280 O1 O 0.127994340 0.227269850 1.024795340 O2 O -0.065764050 0.230506230 1.009851340 O3 O 0.655593230 0.369470190 0.377507630 O4 O 0.461839950 0.372725030 0.362551920 O5 O 0.103951880 0.798360340 0.826625030 O6 O 0.297725200 0.795131550 0.841557960 H1 H 0.427836500 0.462857870 0.753199450 H2 H 0.412348010 0.580935770 0.787169160 H3 H 0.069894870 0.586650760 0.760740040 H4 H 0.540127170 0.429026630 0.621484580 H5 H 0.099217240 0.468340270 0.727839910 H6 H 0.351792480 0.378256630 0.852540550 H7 H 0.197665430 0.434741700 0.595062390 H8 H 0.009344510 0.383957720 0.826106980 H9 H 0.630771240 0.397545870 0.496925230 H10 H 0.304511890 0.402996030 0.471752310 H11 H -0.060301360 0.304633880 0.919323370 H12 H 0.265956410 0.299199290 0.944503160 H13 H 0.383288900 0.691847390 0.817834770 H14 H 0.057021670 0.697289900 0.792668080 #END data_TH5_02024 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 10.7288 _cell_length_b 21.5646 _cell_length_c 18.6149 _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 0.585451970 0.177215540 0.159994710 C2 C 0.792355000 0.011294180 0.208196830 C3 C 0.385100580 0.198577790 0.234849600 C4 C 0.332153760 0.208709040 0.302653360 C5 C 0.729887100 0.116249730 0.233066500 C6 C 0.407772470 0.209041920 0.364065110 C7 C 0.716740840 0.010961480 0.146784140 C8 C 0.536416090 0.199242010 0.357737530 C9 C 0.686363370 0.227212810 0.157550550 C10 C 0.647356900 0.063716290 0.128557620 C11 C 0.725401700 0.177830850 0.273650190 C12 C 0.587904730 0.189275900 0.290612410 C13 C 0.804008140 0.312375470 0.108891990 C14 C 0.512149650 0.188943680 0.229089500 C15 C 0.706871380 0.269267360 0.102718930 C16 C 0.654133830 0.115916070 0.171543810 C17 C 0.798670000 0.064382370 0.251449150 C18 C 0.858195800 0.269929770 0.225601060 C19 C 0.762122290 0.227545090 0.219072070 C20 C 0.879632580 0.312705930 0.170300950 C21 C 1.004426400 0.400508510 0.123023370 C22 C 0.921585880 0.400145040 0.055751330 C23 C 0.777614470 -0.097236070 0.118265720 C24 C 0.860439100 -0.096873630 0.185545500 C25 C 0.225769950 0.229412570 0.442769520 C26 C 0.142931260 0.229042960 0.375495800 N1 N 0.204658590 0.218651450 0.311460960 N2 N 0.351141180 0.219295230 0.430424130 N3 N 0.828684840 0.355761080 0.055211680 N4 N 0.975183740 0.356399540 0.174169010 N5 N 0.713283110 -0.042855350 0.105321800 N6 N 0.859766230 -0.042209090 0.224282680 O1 O 0.937121820 0.436241100 0.006995410 O2 O 1.088962850 0.436914320 0.130317920 O3 O 0.769750550 -0.142053930 0.079669290 O4 O 0.921566540 -0.141391870 0.203006670 O5 O 0.183631330 0.237953750 0.502083680 O6 O 0.031774740 0.237269890 0.378762480 H1 H 0.526655210 0.176955620 0.112241790 H2 H 0.325735540 0.198413080 0.187648530 H3 H 0.594122860 0.199589490 0.405615560 H4 H 0.589107780 0.062974440 0.080904290 H5 H 0.784202010 0.178086230 0.321401690 H6 H 0.648871010 0.269403590 0.054957330 H7 H 0.857496580 0.064157130 0.298873380 H8 H 0.917279800 0.270576880 0.272913690 H9 H 0.659097560 -0.043789090 0.060807460 H10 H 0.914780300 -0.042663360 0.268468240 H11 H 1.030570370 0.357204760 0.218193120 H12 H 0.774859090 0.356083800 0.010540960 H13 H 0.148855730 0.218532680 0.267602100 H14 H 0.404552220 0.219664570 0.475259510 #END data_TH5_02025 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 19.165 _cell_length_b 28.3152 _cell_length_c 12.3185 _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 0.853777780 0.869309860 0.041843530 C2 C 0.802538580 1.016665810 0.074463610 C3 C 0.898664950 0.825492620 0.213952640 C4 C 0.885595090 0.811223280 0.320957150 C5 C 0.777713660 0.934068890 0.098813600 C6 C 0.822093330 0.822725080 0.370861290 C7 C 0.866038690 1.005164550 0.024556330 C8 C 0.771596110 0.848509430 0.313814410 C9 C 0.790601620 0.849096520 -0.017982310 C10 C 0.885335670 0.957754320 0.011833670 C11 C 0.736254000 0.890597080 0.134201490 C12 C 0.784924280 0.862454350 0.208234910 C13 C 0.728663280 0.806244120 -0.156341250 C14 C 0.848540260 0.850930920 0.158239840 C15 C 0.791649770 0.822099660 -0.111528570 C16 C 0.841329310 0.922546750 0.048818520 C17 C 0.758265420 0.980769490 0.111700520 C18 C 0.664580430 0.845118970 -0.011677450 C19 C 0.726984570 0.860620470 0.032009390 C20 C 0.665161260 0.817748430 -0.106442300 C21 C 0.598346060 0.774111600 -0.246714860 C22 C 0.667909690 0.761510560 -0.301379210 C23 C 0.894592700 1.089765780 -0.002900870 C24 C 0.825032800 1.102365290 0.051780360 C25 C 0.857325340 0.782345840 0.540933530 C26 C 0.926891360 0.769749340 0.486268210 N1 N 0.934327280 0.785531910 0.380746530 N2 N 0.811316510 0.807813030 0.477418760 N3 N 0.726781250 0.778939260 -0.250483380 N4 N 0.603768100 0.801226450 -0.153823680 N5 N 0.908455820 1.042010370 -0.011254180 N6 N 0.785444960 1.064289800 0.085414060 O1 O 0.670548290 0.738017920 -0.383057580 O2 O 0.543031770 0.761110020 -0.282840930 O3 O 0.934103540 1.119676720 -0.036045020 O4 O 0.806595320 1.142773120 0.064204780 O5 O 0.844153560 0.770704910 0.632957540 O6 O 0.971680520 0.747617970 0.532752260 H1 H 0.903154800 0.860367450 0.003037780 H2 H 0.947991920 0.816404890 0.176069110 H3 H 0.722610640 0.857230840 0.353195800 H4 H 0.934607170 0.949231680 -0.026908810 H5 H 0.686877840 0.899543170 0.173005400 H6 H 0.840522480 0.812996730 -0.150793070 H7 H 0.709221810 0.990053470 0.150217980 H8 H 0.615138000 0.853827940 0.026311960 H9 H 0.954473990 1.034251440 -0.047459320 H10 H 0.739753990 1.073141410 0.121296370 H11 H 0.557501050 0.809248000 -0.118704550 H12 H 0.772227770 0.770350540 -0.287438940 H13 H 0.980434130 0.776969050 0.345793140 H14 H 0.765707230 0.815856730 0.514536900 #END data_TH5_02026 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 22.0579 _cell_length_b 10.5372 _cell_length_c 40.5547 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.082794790 0.185056350 0.355092380 C2 C 0.165040490 -0.069100960 0.285037740 C3 C 0.042471490 0.401117000 0.333037490 C4 C 0.003007710 0.464862180 0.311618420 C5 C 0.078438110 0.029012250 0.310522530 C6 C -0.035575950 0.395731210 0.290839150 C7 C 0.203624180 0.000025370 0.305817470 C8 C -0.034734850 0.262783230 0.291456510 C9 C 0.039150280 0.098989890 0.373990940 C10 C 0.179286890 0.084132420 0.329077750 C11 C 0.011387940 0.057113340 0.316635700 C12 C 0.004357270 0.200628220 0.312670650 C13 C -0.007457310 0.002003160 0.421324870 C14 C 0.043009800 0.269884190 0.333487960 C15 C 0.035337320 0.085479390 0.407847990 C16 C 0.117091480 0.098266000 0.331339310 C17 C 0.102077430 -0.054197970 0.287496090 C18 C -0.041865270 -0.052864540 0.366268590 C19 C 0.000498140 0.029729920 0.353174200 C20 C -0.046038160 -0.067134610 0.400545860 C21 C -0.095889920 -0.170329390 0.448363500 C22 C -0.053624780 -0.094595330 0.471125950 C23 C 0.294698050 -0.097894190 0.280525640 C24 C 0.252430770 -0.173611770 0.257759870 C25 C -0.078601860 0.593475060 0.267316900 C26 C -0.036331410 0.669205200 0.290077940 N1 N 0.000657690 0.596972220 0.310180760 N2 N -0.074083420 0.463057000 0.269928040 N3 N -0.013190340 -0.015154290 0.455271080 N4 N -0.087925630 -0.149088190 0.415018870 N5 N 0.265962800 -0.017778370 0.302514660 N6 N 0.191221020 -0.151693620 0.262263580 O1 O -0.055841980 -0.104301300 0.500762180 O2 O -0.133325580 -0.243112590 0.459036260 O3 O 0.349149810 -0.108159430 0.279158980 O4 O 0.271668560 -0.246947420 0.237423690 O5 O -0.113203730 0.644941650 0.248525500 O6 O -0.035711710 0.783765400 0.290247200 H1 H 0.112797470 0.238807980 0.371249730 H2 H 0.072153950 0.455529380 0.349023030 H3 H -0.064785960 0.210167300 0.275269980 H4 H 0.209553970 0.137194970 0.345045320 H5 H -0.018610880 0.003356590 0.300477380 H6 H 0.064988770 0.138553440 0.424151250 H7 H 0.072608160 -0.108166410 0.271293680 H8 H -0.071944800 -0.106832360 0.350401240 H9 H 0.294398180 0.031486350 0.317352720 H10 H 0.163930680 -0.202258260 0.247088470 H11 H -0.116096940 -0.199652870 0.400327610 H12 H 0.014364630 0.034122860 0.470590030 H13 H 0.028261810 0.648186560 0.325037660 H14 H -0.102209540 0.414429670 0.254776840 #END data_TH5_02027 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 66.9241 _cell_length_b 23.4715 _cell_length_c 7.5788 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.694974410 0.591177170 0.621586470 C2 C 0.633309200 0.542809770 0.560425400 C3 C 0.721748510 0.511221370 0.594657870 C4 C 0.730474130 0.468712820 0.490180630 C5 C 0.665889300 0.564554360 0.444530450 C6 C 0.723454510 0.458982960 0.318535500 C7 C 0.640328380 0.552541400 0.732068990 C8 C 0.707701590 0.491750180 0.251190370 C9 C 0.696856500 0.643476660 0.502547610 C10 C 0.660273110 0.568379690 0.759624820 C11 C 0.681982820 0.573169970 0.303920580 C12 C 0.699174740 0.533615830 0.355203300 C13 C 0.705151380 0.739872950 0.423508310 C14 C 0.706207310 0.543364050 0.527157400 C15 C 0.704479380 0.696131080 0.549194560 C16 C 0.672921340 0.574302260 0.616484450 C17 C 0.646226940 0.548907000 0.416150060 C18 C 0.690431020 0.676664250 0.205733940 C19 C 0.689823530 0.633730170 0.330593390 C20 C 0.698130550 0.730144800 0.251867130 C21 C 0.706354170 0.829049080 0.162357600 C22 C 0.714044530 0.839706440 0.350384980 C23 C 0.607072630 0.530595220 0.859562240 C24 C 0.599383740 0.519929310 0.671532100 C25 C 0.748135690 0.381567100 0.272406910 C26 C 0.755824330 0.392222820 0.460442810 N1 N 0.746171860 0.435105550 0.551789330 N2 N 0.732573780 0.416256550 0.219290780 N3 N 0.712685320 0.793719640 0.463604290 N4 N 0.699084170 0.774875300 0.131111250 N5 N 0.626956780 0.545978980 0.871669890 N6 N 0.613359230 0.527132420 0.539172700 O1 O 0.720781240 0.885178120 0.395132370 O2 O 0.706687270 0.865638730 0.050449870 O3 O 0.596404830 0.525791510 0.987147510 O4 O 0.582310860 0.506232750 0.642465750 O5 O 0.755258620 0.345343080 0.178430610 O6 O 0.769351590 0.364872530 0.523132800 H1 H 0.700432170 0.598743360 0.755054170 H2 H 0.727294580 0.518410990 0.727357760 H3 H 0.702379250 0.483873500 0.118150580 H4 H 0.665556800 0.575810920 0.893030090 H5 H 0.676523580 0.565603250 0.170457960 H6 H 0.709952480 0.704105550 0.681700680 H7 H 0.640642880 0.541275870 0.283811250 H8 H 0.685034030 0.669577530 0.072502420 H9 H 0.631809720 0.552865150 0.996385150 H10 H 0.608075170 0.519959280 0.415988200 H11 H 0.694070120 0.768488560 0.006637860 H12 H 0.717808910 0.801384860 0.587033100 H13 H 0.751399800 0.441631170 0.675505100 H14 H 0.727665290 0.408733610 0.095098480 #END data_TH5_02028 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.7486 _cell_length_b 13.7135 _cell_length_c 23.8177 _cell_angle_alpha 90.0 _cell_angle_beta 108.9292 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.183377370 0.945777170 0.373681960 C2 C 0.191594770 1.124841430 0.227815410 C3 C 0.231695910 1.017514420 0.480156800 C4 C 0.230011040 1.091684610 0.520096640 C5 C 0.145705250 1.080298560 0.303501800 C6 C 0.184774010 1.167684570 0.501954010 C7 C 0.236830120 1.048840310 0.245956050 C8 C 0.141176050 1.169595370 0.443852220 C9 C 0.113011910 0.909979660 0.353373250 C10 C 0.236355230 0.988305460 0.293209250 C11 C 0.099656580 1.086431760 0.340104350 C12 C 0.143174080 1.096103160 0.404718990 C13 C 0.025565150 0.793782010 0.331805550 C14 C 0.188492000 1.019964790 0.422894790 C15 C 0.092280510 0.814369510 0.351754440 C16 C 0.191023300 1.004161470 0.321676290 C17 C 0.145834290 1.140389420 0.256907200 C18 C 0.001759630 0.966444850 0.315444250 C19 C 0.067692740 0.986116420 0.335195610 C20 C -0.019671980 0.869780390 0.313658980 C21 C -0.111926030 0.753566220 0.290585120 C22 C -0.062370600 0.670312930 0.310461900 C23 C 0.286240220 1.091183840 0.168780020 C24 C 0.236689870 1.174446920 0.148910880 C25 C 0.225466990 1.245184330 0.601293270 C26 C 0.275025870 1.161933330 0.621166350 N1 N 0.272460590 1.092712020 0.578300130 N2 N 0.184831350 1.239935290 0.543155450 N3 N 0.002074730 0.698728440 0.329290300 N4 N -0.085556310 0.845948670 0.294135480 N5 N 0.281467300 1.036038000 0.215751610 N6 N 0.193836870 1.183256770 0.180607320 O1 O -0.078930480 0.586147960 0.309569060 O2 O -0.169770740 0.738761850 0.273142860 O3 O 0.326386330 1.075473980 0.144827510 O4 O 0.235559300 1.228113220 0.108409820 O5 O 0.222528790 1.310381840 0.634385850 O6 O 0.313381490 1.157776640 0.670814110 H1 H 0.218552380 0.886681470 0.387787610 H2 H 0.266904030 0.959010550 0.494649140 H3 H 0.106350230 1.228758570 0.430255520 H4 H 0.271585190 0.929679650 0.306904710 H5 H 0.064483280 1.145528970 0.325995010 H6 H 0.126896670 0.755003100 0.365702670 H7 H 0.111026410 1.199425790 0.242513600 H8 H -0.033661150 1.024740790 0.301296730 H9 H 0.314434820 0.981447220 0.228348970 H10 H 0.161475210 1.238436820 0.167008060 H11 H -0.118803140 0.900059340 0.280891080 H12 H 0.034162810 0.643076260 0.342247470 H13 H 0.305409720 1.038313040 0.592043210 H14 H 0.152441650 1.295294530 0.530698620 #END data_TH5_02029 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.3982 _cell_length_b 16.9984 _cell_length_c 43.8719 _cell_angle_alpha 90.0 _cell_angle_beta 38.9484 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.355584990 0.954414410 0.163569010 C2 C 0.246619280 1.027653550 0.107250160 C3 C 0.527162050 0.848824150 0.114688350 C4 C 0.648267440 0.827684080 0.070891480 C5 C 0.384405480 1.028686920 0.107487980 C6 C 0.724986350 0.880173820 0.031687650 C7 C 0.169898150 0.975166530 0.146454710 C8 C 0.680679090 0.953857300 0.036239220 C9 C 0.372726240 1.032316800 0.175155070 C10 C 0.200939010 0.949389760 0.166215240 C11 C 0.497568790 1.051558350 0.091013890 C12 C 0.561031250 0.974246730 0.079593790 C13 C 0.346425710 1.127393790 0.223343940 C14 C 0.484174420 0.921662720 0.118868810 C15 C 0.321325770 1.053203490 0.218648950 C16 C 0.307547380 0.976103510 0.146762630 C17 C 0.354463510 1.054422510 0.087764010 C18 C 0.474830750 1.158240800 0.140203490 C19 C 0.449580250 1.084903020 0.135881040 C20 C 0.423137240 1.179885850 0.184141640 C21 C 0.399629370 1.280340700 0.231976330 C22 C 0.315591630 1.222838960 0.274921330 C23 C 0.024265540 0.971658500 0.148051410 C24 C 0.108317330 1.029151150 0.105100880 C25 C 0.897709420 0.785749670 -0.019605800 C26 C 0.813663670 0.728246730 0.023339310 N1 N 0.696175150 0.755013310 0.064748340 N2 N 0.844789880 0.856692070 -0.011195170 N3 N 0.296998900 1.151382400 0.266368430 N4 N 0.445597050 1.253068570 0.190428130 N5 N 0.063538870 0.950068430 0.164684660 N6 N 0.212152130 1.051748130 0.088743080 O1 O 0.269362540 1.239333460 0.313335470 O2 O 0.423430010 1.344734560 0.234609900 O3 O -0.069376400 0.947302800 0.165833530 O4 O 0.084709230 1.052686550 0.087095880 O5 O 1.002517720 0.769671270 -0.057907010 O6 O 0.848446560 0.664257270 0.020815690 H1 H 0.295927870 0.913600760 0.194053230 H2 H 0.468529650 0.807759780 0.144816090 H3 H 0.740822660 0.994056000 0.005670100 H4 H 0.140915810 0.908752200 0.196561640 H5 H 0.557219290 1.092372450 0.060529910 H6 H 0.261821130 1.013006330 0.249217890 H7 H 0.413216840 1.095051680 0.057415380 H8 H 0.534091070 1.199313270 0.110078740 H9 H 0.007221700 0.912161920 0.192995310 H10 H 0.266646790 1.089642450 0.060429250 H11 H 0.500823050 1.291603410 0.162437760 H12 H 0.241420750 1.114108200 0.294998500 H13 H 0.641855790 0.716480850 0.092738440 H14 H 0.901278130 0.893971440 -0.039824160 #END data_TH5_02030 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 12.3634 _cell_length_b 14.0669 _cell_length_c 14.3631 _cell_angle_alpha 90.0 _cell_angle_beta 54.5003 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.394053990 0.189427000 0.362100040 C2 C 0.204654580 0.459753220 0.410559780 C3 C 0.652427710 0.184478080 0.227410600 C4 C 0.772943120 0.217252650 0.203978250 C5 C 0.324157320 0.348175770 0.446181990 C6 C 0.772963430 0.282735120 0.277538130 C7 C 0.204629460 0.394270730 0.337003630 C8 C 0.652468710 0.315513620 0.374605020 C9 C 0.324095010 0.151887410 0.484083070 C10 C 0.264877510 0.305203920 0.318111270 C11 C 0.394090200 0.310617320 0.498238660 C12 C 0.533978280 0.282801240 0.397088720 C13 C 0.204539710 0.040340830 0.639205040 C14 C 0.533958000 0.217198920 0.323397110 C15 C 0.264816800 0.063841440 0.524201370 C16 C 0.324135160 0.282575630 0.372490760 C17 C 0.264925070 0.436239770 0.465305840 C18 C 0.264843370 0.194876130 0.671400680 C19 C 0.324110580 0.217489350 0.557777660 C20 C 0.204551250 0.105824970 0.712767230 C21 C 0.081332440 -0.006092410 0.876100600 C22 C 0.081315620 -0.077826180 0.795517320 C23 C 0.081420580 0.506210380 0.296861990 C24 C 0.081458760 0.577948310 0.377432770 C25 C 1.019305240 0.285876900 0.157867490 C26 C 1.019282740 0.214149090 0.077280580 N1 N 0.895118560 0.186574870 0.108414830 N2 N 0.895158740 0.313424490 0.250908610 N3 N 0.143410280 -0.047403340 0.684009820 N4 N 0.143428320 0.079450940 0.826511790 N5 N 0.143520000 0.420665010 0.284358460 N6 N 0.143558250 0.547510080 0.426854230 O1 O 0.030423400 -0.155209260 0.827945820 O2 O 0.030475250 -0.023719870 0.975658120 O3 O 0.030516230 0.523834330 0.248185030 O4 O 0.030600930 0.655343270 0.395870600 O5 O 1.121032060 0.315783800 0.140556570 O6 O 1.120990850 0.184304270 -0.007176680 H1 H 0.394034970 0.138510610 0.304902780 H2 H 0.653511980 0.133785390 0.169919550 H3 H 0.653585630 0.366205430 0.430996270 H4 H 0.264311500 0.255028670 0.261003580 H5 H 0.394102980 0.361538390 0.555435030 H6 H 0.264257430 0.012635690 0.467969940 H7 H 0.264388440 0.487443590 0.522086830 H8 H 0.264300270 0.245055050 0.729059960 H9 H 0.142705830 0.374114720 0.231009690 H10 H 0.142790090 0.595536540 0.479733910 H11 H 0.142649750 0.125997600 0.880660190 H12 H 0.142600790 -0.095428550 0.631917760 H13 H 0.896688010 0.139299000 0.054493550 H14 H 0.896759300 0.360713960 0.303233330 #END data_TH5_02031 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 18.7582 _cell_length_b 10.7152 _cell_length_c 24.1512 _cell_angle_alpha 90.0 _cell_angle_beta 137.84 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.235847400 0.643480160 0.170990270 C2 C 0.121817740 0.295488840 0.038964720 C3 C 0.118752350 0.754125170 0.177585990 C4 C 0.070110310 0.748407660 0.201703190 C5 C 0.203789120 0.418686360 0.157616420 C6 C 0.081286020 0.641393720 0.241013270 C7 C 0.110645130 0.402500240 -0.000344460 C8 C 0.141112530 0.539984250 0.256244870 C9 C 0.351526330 0.614666590 0.251938990 C10 C 0.146377550 0.518233960 0.039788820 C11 C 0.256530220 0.445426510 0.243741330 C12 C 0.188849530 0.546407020 0.232234660 C13 C 0.541054570 0.642929110 0.361749090 C14 C 0.177655400 0.653615420 0.192855040 C15 C 0.439897920 0.682192640 0.286721900 C16 C 0.192594090 0.525891910 0.118235580 C17 C 0.168737010 0.304093650 0.118450670 C18 C 0.462263480 0.468048020 0.365378600 C19 C 0.362723260 0.507456450 0.291319060 C20 C 0.552231740 0.535910890 0.401056610 C21 C 0.748112250 0.560042470 0.516089110 C22 C 0.735868410 0.677273810 0.473027900 C23 C 0.025648760 0.280513560 -0.124481450 C24 C 0.037879150 0.163287020 -0.081422280 C25 C -0.029072790 0.734080580 0.251951030 C26 C -0.041322300 0.851306300 0.208882380 N1 N 0.009874710 0.847059000 0.187781180 N2 N 0.031521590 0.639758150 0.263928730 N3 N 0.632710870 0.707574260 0.399454380 N4 N 0.654362820 0.500260920 0.475597270 N5 N 0.063504740 0.389605140 -0.079408850 N6 N 0.085156010 0.182308010 -0.003259040 O1 O 0.811431920 0.738177220 0.501813820 O2 O 0.833874160 0.523292380 0.580756570 O3 O -0.014309780 0.276864230 -0.192897140 O4 O 0.008098360 0.061976080 -0.113967960 O5 O -0.069783960 0.725614680 0.273612660 O6 O -0.092248030 0.940500530 0.194654290 H1 H 0.227157800 0.726689220 0.140422800 H2 H 0.109608960 0.837403550 0.147198810 H3 H 0.149266300 0.457580410 0.286714090 H4 H 0.137347730 0.600505570 0.008811440 H5 H 0.265216900 0.362211770 0.274303770 H6 H 0.432118030 0.765167110 0.256798890 H7 H 0.177012480 0.220685390 0.148335210 H8 H 0.471788180 0.385333490 0.396311530 H9 H 0.054898680 0.466065200 -0.108578780 H10 H 0.092679250 0.104216790 0.024342330 H11 H 0.663690260 0.423170890 0.504712360 H12 H 0.625896080 0.785038300 0.371793500 H13 H 0.001078010 0.924958500 0.159441280 H14 H 0.038875020 0.563108030 0.292371570 #END data_TH5_02032 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 20.7695 _cell_length_b 20.7695 _cell_length_c 20.7695 _cell_angle_alpha 112.8389 _cell_angle_beta 112.8389 _cell_angle_gamma 112.8389 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.814545360 0.269168400 0.150305230 C2 C 0.543291490 0.117045730 0.058664640 C3 C 0.901719610 0.439028180 0.223611210 C4 C 0.936664380 0.524770050 0.292794070 C5 C 0.704813520 0.223971330 0.175287390 C6 C 0.926021960 0.536949420 0.358148330 C7 C 0.553932900 0.104863450 -0.006689950 C8 C 0.880421370 0.463399330 0.354386440 C9 C 0.857809110 0.244441020 0.203920690 C10 C 0.640709060 0.152677550 0.019372720 C11 C 0.794848020 0.291707920 0.271256610 C12 C 0.846140360 0.379006060 0.285873270 C13 C 0.939408550 0.193358010 0.248169720 C14 C 0.856803640 0.366805070 0.220401950 C15 C 0.903586250 0.213027640 0.193177970 C16 C 0.715474410 0.211768850 0.109815080 C17 C 0.619414390 0.177053780 0.150152910 C18 C 0.882282670 0.237388790 0.323946780 C19 C 0.847144810 0.256639050 0.269391110 C20 C 0.928761110 0.205531040 0.313519570 C21 C 1.012381540 0.153456440 0.362195410 C22 C 1.024042530 0.140118310 0.290605220 C23 C 0.387936410 -0.005939270 -0.129963870 C24 C 0.376278840 0.007412320 -0.058368700 C25 C 1.007818840 0.700340910 0.435811330 C26 C 1.019470810 0.686997260 0.364213940 N1 N 0.982477360 0.599817670 0.299146820 N2 N 0.961860440 0.623410980 0.425746080 N3 N 0.986121540 0.161531710 0.240141270 N4 N 0.965492690 0.185109480 0.366731450 N5 N 0.476332310 0.044493200 -0.096908630 N6 N 0.455718380 0.068085760 0.029690840 O1 O 1.063635170 0.112815830 0.279593030 O2 O 1.042273040 0.137281440 0.410836120 O3 O 0.324040910 -0.057021190 -0.209402130 O4 O 0.302671440 -0.032537350 -0.078157630 O5 O 1.036927360 0.773120840 0.496401860 O6 O 1.058278930 0.748658210 0.365148630 H1 H 0.822818490 0.259695700 0.099485960 H2 H 0.910328120 0.430327670 0.173354750 H3 H 0.872549430 0.473554910 0.405309730 H4 H 0.648202460 0.142756840 -0.031755860 H5 H 0.786567690 0.301175330 0.322070580 H6 H 0.912204220 0.203369120 0.142793380 H7 H 0.610432250 0.185988380 0.200207120 H8 H 0.874414730 0.246575580 0.374737200 H9 H 0.482948090 0.034985420 -0.144875220 H10 H 0.446965940 0.076178380 0.076115470 H11 H 0.958348680 0.193565520 0.414218770 H12 H 0.994345340 0.152396040 0.193238180 H13 H 0.990679940 0.592066800 0.252424000 H14 H 0.954702420 0.633253620 0.473418520 #END data_TH5_02033 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 30.186 _cell_length_b 13.107 _cell_length_c 19.7975 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.648689770 0.649669450 0.883696270 C2 C 0.535155680 0.848048470 0.892272600 C3 C 0.657213830 0.514446380 0.979091910 C4 C 0.639261100 0.429927810 1.012696230 C5 C 0.569926650 0.686847960 0.868563680 C6 C 0.598323920 0.389855600 0.992353250 C7 C 0.576092540 0.888122290 0.912613220 C8 C 0.575296100 0.434261850 0.938386210 C9 C 0.648739210 0.613178990 0.810360680 C10 C 0.614134410 0.826915740 0.910850910 C11 C 0.572926340 0.575508410 0.846047090 C12 C 0.593253600 0.517663690 0.905501150 C13 C 0.678468480 0.579882910 0.699806130 C14 C 0.634265230 0.557807050 0.925880040 C15 C 0.683948990 0.616708560 0.765725420 C16 C 0.610937380 0.726993230 0.888942600 C17 C 0.532216090 0.746725210 0.870146070 C18 C 0.602031700 0.536533310 0.725015360 C19 C 0.607727560 0.573037610 0.789979720 C20 C 0.637530740 0.539817290 0.679461270 C21 C 0.666260090 0.503610860 0.564556130 C22 C 0.711105170 0.547504410 0.586842340 C23 C 0.542168860 1.056167960 0.937989760 C24 C 0.497322730 1.012265290 0.915713010 C25 C 0.601551420 0.256184100 1.080902700 C26 C 0.646394890 0.300086900 1.103191070 N1 N 0.661013770 0.383349560 1.066628670 N2 N 0.581712610 0.305724970 1.027222700 N3 N 0.712869280 0.581651900 0.652826160 N4 N 0.633566110 0.504042380 0.613414430 N5 N 0.577477690 0.989298230 0.934256910 N6 N 0.498178280 0.911672860 0.894848820 O1 O 0.742454710 0.551631560 0.549078740 O2 O 0.660251180 0.471153500 0.508229760 O3 O 0.546036770 1.143058270 0.957338830 O4 O 0.463827210 1.062574880 0.916510580 O5 O 0.585004530 0.183508460 1.108594620 O6 O 0.667206650 0.263994820 1.149456740 H1 H 0.680521020 0.680831030 0.899513790 H2 H 0.688927370 0.544876040 0.995237790 H3 H 0.543629160 0.402653950 0.923039620 H4 H 0.645663520 0.858678890 0.926708220 H5 H 0.541093590 0.544354290 0.830230130 H6 H 0.715776360 0.647570690 0.780965710 H7 H 0.500366220 0.716447730 0.854506410 H8 H 0.570478150 0.505366480 0.708757170 H9 H 0.606809750 1.019304780 0.949099450 H10 H 0.468385920 0.883798540 0.880318780 H11 H 0.604201540 0.474884540 0.597990900 H12 H 0.742628090 0.610371300 0.666783760 H13 H 0.690605930 0.411449170 1.081901190 H14 H 0.552183260 0.275941500 1.013110200 #END data_TH5_02034 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 34.9183 _cell_length_b 11.8302 _cell_length_c 16.7896 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.893035310 0.469592770 0.510201990 C2 C 0.772839940 0.531203280 0.473075730 C3 C 0.941251980 0.605856680 0.441231010 C4 C 0.954642200 0.716752000 0.432058710 C5 C 0.833376440 0.571900090 0.535144020 C6 C 0.937662950 0.805142600 0.475013740 C7 C 0.789818370 0.442810730 0.430122900 C8 C 0.907275040 0.782730870 0.527183950 C9 C 0.895853430 0.453496940 0.600347720 C10 C 0.828849350 0.419048780 0.439898690 C11 C 0.861611020 0.633178300 0.589699390 C12 C 0.894236210 0.673036140 0.535877090 C13 C 0.912956960 0.361972330 0.723238990 C14 C 0.911246680 0.584485430 0.492845620 C15 C 0.912823990 0.363923640 0.639792170 C16 C 0.850385870 0.483349580 0.492112200 C17 C 0.794873680 0.595928770 0.525852480 C18 C 0.878844590 0.540787930 0.725747190 C19 C 0.878842260 0.542045090 0.643380930 C20 C 0.895975510 0.450358110 0.766194400 C21 C 0.912814360 0.360161260 0.894876410 C22 C 0.931415590 0.263336400 0.847820570 C23 C 0.728210920 0.396707820 0.364146760 C24 C 0.709612190 0.493546440 0.411195020 C25 C 0.981591930 0.945621750 0.414347980 C26 C 1.000190000 0.848794330 0.367287610 N1 N 0.984789850 0.742919350 0.380826610 N2 N 0.951898480 0.914144550 0.464034950 N3 N 0.929666340 0.273723130 0.765921140 N4 N 0.896769370 0.444937780 0.849132110 N5 N 0.766815400 0.380627280 0.378282290 N6 N 0.733925130 0.551848760 0.461492750 O1 O 0.946450320 0.184015130 0.880508610 O2 O 0.912358260 0.361515480 0.966766610 O3 O 0.710184310 0.339065070 0.318159820 O4 O 0.676091700 0.516591660 0.404398060 O5 O 0.992310880 1.042225490 0.408038540 O6 O 1.026401130 0.864729180 0.321764260 H1 H 0.906236980 0.400861180 0.476801410 H2 H 0.954596320 0.538040920 0.407701270 H3 H 0.894330830 0.851763960 0.560154170 H4 H 0.841713890 0.350438330 0.406360490 H5 H 0.848406580 0.701907510 0.623097640 H6 H 0.926048300 0.295081540 0.607105490 H7 H 0.781450970 0.664164160 0.558819650 H8 H 0.865777340 0.608785850 0.759564790 H9 H 0.778675110 0.316523730 0.346856790 H10 H 0.721264350 0.615414040 0.492098580 H11 H 0.884621630 0.508159620 0.880966160 H12 H 0.942040110 0.209285450 0.735715780 H13 H 0.997334990 0.679968510 0.349395120 H14 H 0.939924410 0.978851910 0.494648310 #END data_TH5_02035 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.2327 _cell_length_b 25.3269 _cell_length_c 13.1244 _cell_angle_alpha 90.0 _cell_angle_beta 114.0546 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.115054610 0.146308660 0.301740710 C2 C -0.055802230 0.005402270 0.348721870 C3 C 0.323648800 0.170340900 0.456205480 C4 C 0.443138700 0.155502550 0.516964820 C5 C 0.089298260 0.050519610 0.300121650 C6 C 0.484603630 0.106876050 0.495874500 C7 C -0.097270420 0.054028110 0.369808420 C8 C 0.406621290 0.073036460 0.414005440 C9 C 0.102920620 0.141069480 0.181559480 C10 C -0.044879180 0.101139300 0.355870040 C11 C 0.191793100 0.056314390 0.262708450 C12 C 0.288826700 0.087989550 0.354428720 C13 C 0.052136700 0.167330940 -0.008484750 C14 C 0.247287470 0.136704420 0.375555610 C15 C 0.057011590 0.178405320 0.097890430 C16 C 0.047757280 0.099233370 0.321248860 C17 C 0.038100530 0.003834500 0.313671620 C18 C 0.139970980 0.081100660 0.055683090 C19 C 0.144456300 0.092354300 0.160429180 C20 C 0.093593400 0.118703360 -0.029578030 C21 C 0.043200500 0.143499240 -0.226451950 C22 C -0.002217550 0.196767930 -0.203346230 C23 C -0.248796660 0.009798130 0.420867780 C24 C -0.203361970 -0.043470580 0.397777930 C25 C 0.688414210 0.123970090 0.640672530 C26 C 0.642988300 0.177236730 0.663782230 N1 N 0.523819090 0.187918120 0.599163060 N2 N 0.604142340 0.093721740 0.558310180 N3 N 0.006728240 0.203565600 -0.095753830 N4 N 0.087031990 0.109365740 -0.136615600 N5 N -0.190867200 0.053722690 0.404527850 N6 N -0.110545130 -0.040471760 0.363670970 O1 O -0.042766740 0.230153320 -0.274600950 O2 O 0.040509080 0.132509850 -0.316950260 O3 O -0.329482800 0.012766760 0.451140180 O4 O -0.246184900 -0.084881740 0.408826730 O5 O 0.790667520 0.109790990 0.691272450 O6 O 0.707392400 0.207433670 0.733643660 H1 H 0.082809610 0.184118690 0.318139040 H2 H 0.292452840 0.208070400 0.473180070 H3 H 0.439621160 0.035480770 0.398332580 H4 H -0.077645830 0.138573040 0.372420970 H5 H 0.224030990 0.018502370 0.246311450 H6 H 0.024685510 0.216169550 0.113344140 H7 H 0.069529380 -0.034015480 0.297567280 H8 H 0.171827460 0.043578270 0.038479580 H9 H -0.221776380 0.088538480 0.420071740 H10 H -0.081555880 -0.075884890 0.348768210 H11 H 0.116637790 0.074425510 -0.153106100 H12 H -0.023554220 0.238853970 -0.081783320 H13 H 0.495169280 0.223154140 0.615342300 H14 H 0.635383760 0.058731260 0.544021500 #END data_TH5_02036 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 22.323 _cell_length_b 10.2962 _cell_length_c 41.834 _cell_angle_alpha 90.0 _cell_angle_beta 151.2354 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.846405830 0.065802830 0.824410000 C2 C 0.450393090 0.044489490 0.654100310 C3 C 0.989821760 -0.017295260 0.937280640 C4 C 1.026049090 -0.121162110 0.973767920 C5 C 0.648691810 -0.051490330 0.734391200 C6 C 0.968826580 -0.242744170 0.943609510 C7 C 0.507613210 0.166071730 0.684256530 C8 C 0.875314560 -0.260585290 0.876931930 C9 C 0.862889410 0.008025770 0.798728210 C10 C 0.636269950 0.178587570 0.739851330 C11 C 0.740501530 -0.159210430 0.768594530 C12 C 0.840121920 -0.157549570 0.841283410 C13 C 0.932467160 -0.002611720 0.776682830 C14 C 0.897449650 -0.035748480 0.871496730 C15 C 0.926000010 0.063548880 0.802881250 C16 C 0.706016140 0.070310940 0.764603030 C17 C 0.521766510 -0.064709020 0.679504960 C18 C 0.811485540 -0.179732810 0.742526870 C19 C 0.805559650 -0.113774170 0.768512930 C20 C 0.875237840 -0.124189090 0.746520310 C21 C 0.944289900 -0.140850730 0.722392090 C22 C 1.006978330 -0.007665790 0.755431720 C23 C 0.305883430 0.270702180 0.602896180 C24 C 0.243201800 0.137509540 0.569864440 C25 C 1.098679960 -0.336466200 1.047611400 C26 C 1.161357980 -0.203274780 1.080647180 N1 N 1.118627060 -0.107801770 1.040198800 N2 N 1.007778320 -0.343322120 0.981777940 N3 N 0.994882500 0.048973800 0.779559280 N4 N 0.884016460 -0.186537750 0.721127630 N5 N 0.433013440 0.272056420 0.657322450 N6 N 0.322168680 0.036537960 0.598902250 O1 O 1.062727740 0.043331230 0.759823180 O2 O 0.947831940 -0.200821140 0.699268670 O3 O 0.247567490 0.366995240 0.582461950 O4 O 0.132666950 0.122832960 0.521915750 O5 O 1.127291500 -0.428242750 1.077382490 O6 O 1.242180000 -0.184080980 1.137939690 H1 H 0.890897540 0.160343160 0.847858690 H2 H 1.034712950 0.076428300 0.961097880 H3 H 0.831609340 -0.355094970 0.854057130 H4 H 0.679651570 0.273146830 0.762826990 H5 H 0.696000800 -0.253746300 0.745141930 H6 H 0.970622340 0.157614760 0.826128990 H7 H 0.476556530 -0.158384520 0.655788590 H8 H 0.767502520 -0.273894670 0.719075500 H9 H 0.473020900 0.360490830 0.678566080 H10 H 0.279537280 -0.050627980 0.576595670 H11 H 0.843156020 -0.274405590 0.699203170 H12 H 1.036663150 0.136703570 0.801190240 H13 H 1.160788670 -0.020563810 1.062652300 H14 H 0.967306810 -0.431685080 0.960677810 #END data_TH5_02037 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 45.2173 _cell_length_b 30.735 _cell_length_c 16.7634 _cell_angle_alpha 90.0 _cell_angle_beta 18.0337 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.228835820 0.406887230 0.202175800 C2 C 0.232005440 0.412477340 -0.062559360 C3 C 0.151050950 0.338926430 0.467729960 C4 C 0.151113950 0.293618860 0.476873480 C5 C 0.291082330 0.386076030 -0.088332550 C6 C 0.218988280 0.268206310 0.262662950 C7 C 0.164133710 0.437890960 0.151643510 C8 C 0.286868480 0.288074600 0.039088550 C9 C 0.331553430 0.418497410 -0.038812640 C10 C 0.159916640 0.437309830 0.245968210 C11 C 0.354451840 0.359856110 -0.194267860 C12 C 0.286294420 0.332811440 0.031710760 C13 C 0.457875430 0.456742710 -0.295383730 C14 C 0.218298610 0.358269980 0.246306690 C15 C 0.360237530 0.450164930 -0.058890970 C16 C 0.223086470 0.411534740 0.126261350 C17 C 0.295735560 0.386455580 -0.182674980 C18 C 0.496056940 0.399317580 -0.487540390 C19 C 0.399551160 0.393040120 -0.253414270 C20 C 0.525750230 0.431332550 -0.509599130 C21 C 0.659134380 0.469561620 -0.784080520 C22 C 0.584780510 0.497398420 -0.549419050 C23 C 0.100075490 0.466301930 0.188200170 C24 C 0.174421550 0.438458820 -0.046439400 C25 C 0.152894010 0.200374860 0.490329210 C26 C 0.078535490 0.228213100 0.724995900 N1 N 0.084923000 0.272483760 0.695235680 N2 N 0.216403320 0.223255970 0.280283710 N3 N 0.490623460 0.488214340 -0.326084170 N4 N 0.622107190 0.438992100 -0.741054170 N5 N 0.102157880 0.463285190 0.265090750 N6 N 0.233639820 0.414058640 -0.149862250 O1 O 0.607548150 0.525281620 -0.560791370 O2 O 0.743845760 0.474248490 -0.990937860 O3 O 0.044000780 0.489134840 0.296795610 O4 O 0.180278930 0.438090710 -0.133309090 O5 O 0.155223500 0.161269520 0.490828500 O6 O 0.018907910 0.212300470 0.921014240 H1 H 0.176058790 0.426648120 0.368737870 H2 H 0.098201500 0.358301070 0.634610640 H3 H 0.339099270 0.268104740 -0.125667780 H4 H 0.107102160 0.457103220 0.411908770 H5 H 0.407226710 0.340096640 -0.360830030 H6 H 0.308276180 0.470011400 0.105755150 H7 H 0.348006830 0.366905640 -0.348381640 H8 H 0.549180650 0.379823880 -0.654547730 H9 H 0.052757610 0.481813350 0.419936480 H10 H 0.282260340 0.395879840 -0.304371810 H11 H 0.671958850 0.420894810 -0.897442880 H12 H 0.442445760 0.506819720 -0.173096200 H13 H 0.035453940 0.290405970 0.851467210 H14 H 0.264969070 0.204475780 0.127130320 #END data_TH5_02038 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 22.9541 _cell_length_b 17.2149 _cell_length_c 19.1141 _cell_angle_alpha 90.0 _cell_angle_beta 35.7043 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.031445010 0.281847960 0.391655770 C2 C 0.052246790 0.130090330 0.549803490 C3 C 0.110199410 0.419505650 0.326015030 C4 C 0.196065480 0.464081300 0.254153680 C5 C 0.121701600 0.192841970 0.380714130 C6 C 0.287815100 0.427433890 0.177111760 C7 C -0.039503320 0.166734850 0.626845160 C8 C 0.293793900 0.346172790 0.171853430 C9 C 0.064614560 0.229989090 0.298697520 C10 C -0.050447920 0.216737000 0.580182920 C11 C 0.201247030 0.214023250 0.249074160 C12 C 0.208681070 0.302621300 0.243089370 C13 C 0.054821580 0.167923230 0.195705140 C14 C 0.116766020 0.339334980 0.320268760 C15 C 0.013880570 0.217546520 0.286161900 C16 C 0.029786440 0.229554310 0.457895100 C17 C 0.133151780 0.143406540 0.426015410 C18 C 0.197467930 0.144206980 0.132006940 C19 C 0.156528380 0.193272870 0.221518650 C20 C 0.146567300 0.131271430 0.118668450 C21 C 0.140772580 0.065588100 0.008893500 C22 C 0.040267330 0.105736400 0.093286680 C23 C -0.115396980 0.103752880 0.804743220 C24 C -0.014884290 0.063615230 0.720347100 C25 C 0.373843250 0.554304640 0.105382940 C26 C 0.273333370 0.594450350 0.189786600 N1 N 0.193573160 0.545048540 0.256496000 N2 N 0.371304350 0.474058060 0.107256860 N3 N 0.006782810 0.153382360 0.179181790 N4 N 0.184506370 0.082380000 0.029953090 N5 N -0.117961970 0.151805470 0.749359520 N6 N 0.059767390 0.080814810 0.600118820 O1 O -0.005801290 0.096057730 0.084633700 O2 O 0.178443980 0.022472700 -0.070081100 O3 O -0.186799570 0.093736940 0.911835880 O4 O -0.002543260 0.020167190 0.757128120 O5 O 0.449421040 0.590690020 0.042148600 O6 O 0.265170600 0.664282600 0.196881200 H1 H -0.039898200 0.310342250 0.451563410 H2 H 0.039540780 0.448448920 0.385346760 H3 H 0.365182390 0.318378800 0.111912350 H4 H -0.121791500 0.244816840 0.640601040 H5 H 0.272586900 0.185525690 0.189173980 H6 H -0.057186250 0.245633460 0.345323020 H7 H 0.203855750 0.114747380 0.367154880 H8 H 0.268443070 0.115548010 0.071899540 H9 H -0.184678400 0.177849610 0.806111900 H10 H 0.125565790 0.053939330 0.545601980 H11 H 0.250695970 0.055504210 -0.026363830 H12 H -0.059538940 0.179434130 0.234136220 H13 H 0.127840090 0.572339810 0.311706020 H14 H 0.438084540 0.448421870 0.051187410 #END data_TH5_02039 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 28.8642 _cell_length_b 18.6825 _cell_length_c 12.2168 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.054425280 0.975034830 0.145401920 C2 C 0.144874700 1.146094900 0.245835020 C3 C 0.075857270 0.906111710 -0.032687120 C4 C 0.108290340 0.863986010 -0.088665000 C5 C 0.125522240 1.021406870 0.227990730 C6 C 0.150178100 0.845332660 -0.038085510 C7 C 0.102986710 1.164748820 0.195259660 C8 C 0.159677150 0.868787290 0.068523150 C9 C 0.047543220 0.932221920 0.250782980 C10 C 0.072243250 1.111222540 0.160920830 C11 C 0.131947790 0.940513690 0.239010780 C12 C 0.127475460 0.910347680 0.123178920 C13 C 0.005449860 0.872605580 0.394192880 C14 C 0.085511590 0.929033540 0.072508790 C15 C 0.005728810 0.911993020 0.296585760 C16 C 0.083559020 1.040094300 0.177321520 C17 C 0.156064520 1.073894500 0.262128980 C18 C 0.089546540 0.874673530 0.397804180 C19 C 0.089506600 0.913536890 0.301456690 C20 C 0.047337130 0.853956330 0.444776900 C21 C 0.005909450 0.791626090 0.594958890 C22 C -0.039976290 0.812057780 0.539548320 C23 C 0.120969780 1.294148960 0.211308290 C24 C 0.166859030 1.273713930 0.266703280 C25 C 0.175624260 0.777428170 -0.201865320 C26 C 0.129739370 0.797867050 -0.257276350 N1 N 0.100291920 0.839485020 -0.194795460 N2 N 0.181434550 0.803351820 -0.096817520 N3 N -0.035717560 0.850873000 0.443787230 N4 N 0.045424450 0.814749050 0.541778220 N5 N 0.093273360 1.237230410 0.180707790 N6 N 0.174414040 1.201095570 0.278687640 O1 O -0.077022080 0.795201220 0.577486220 O2 O 0.007091620 0.757737050 0.679048870 O3 O 0.110102400 1.355724890 0.195868560 O4 O 0.194225790 1.318264330 0.297402340 O5 O 0.204425720 0.741259860 -0.247418080 O6 O 0.120314420 0.778733330 -0.348998310 H1 H 0.021854500 0.989540810 0.106074400 H2 H 0.043535740 0.920250130 -0.072581700 H3 H 0.192207900 0.854049210 0.106933280 H4 H 0.039907290 1.126237140 0.121848790 H5 H 0.164519270 0.926013300 0.278339890 H6 H -0.026890530 0.926155250 0.258088150 H7 H 0.188579020 1.060028940 0.301367000 H8 H 0.121778000 0.859963640 0.437622500 H9 H 0.063151860 1.251526080 0.144308370 H10 H 0.204791740 1.188449020 0.315325070 H11 H 0.075393420 0.800883640 0.579254290 H12 H -0.066245070 0.863949900 0.408213330 H13 H 0.070197270 0.852533250 -0.232395330 H14 H 0.211834620 0.789452260 -0.061363830 #END data_TH5_02040 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 18.6313 _cell_length_b 13.7999 _cell_length_c 20.6663 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.228960430 0.476160620 0.243946660 C2 C 0.437176420 0.435397800 0.330087450 C3 C 0.212463060 0.421552950 0.124320250 C4 C 0.214710910 0.345837330 0.079188120 C5 C 0.322530130 0.376667640 0.293662120 C6 C 0.233252720 0.252012340 0.099097980 C7 C 0.418634440 0.529222840 0.310180110 C8 C 0.249568150 0.233805570 0.164160180 C9 C 0.177889250 0.435397170 0.295037200 C10 C 0.351537220 0.546615010 0.281837940 C11 C 0.263276850 0.302517530 0.280794660 C12 C 0.247221840 0.308954090 0.208383920 C13 C 0.077222780 0.433717720 0.367909170 C14 C 0.228645090 0.402948270 0.188438310 C15 C 0.118710110 0.481481650 0.321207020 C16 C 0.303955140 0.470661750 0.273717310 C17 C 0.388640960 0.358862950 0.321675700 C18 C 0.155816280 0.293740100 0.361052970 C19 C 0.196465800 0.341403760 0.314985110 C20 C 0.095766920 0.339895830 0.387822600 C21 C -0.007133180 0.333769300 0.463862640 C22 C -0.027445960 0.436548540 0.442050030 C23 C 0.535936160 0.594156340 0.346808290 C24 C 0.556251120 0.491371630 0.368610880 C25 C 0.219778510 0.188758580 -0.012586640 C26 C 0.199472270 0.291541980 -0.034397960 N1 N 0.198897900 0.360647340 0.013992610 N2 N 0.234817060 0.178895930 0.052560050 N3 N 0.017057760 0.476864910 0.395825730 N4 N 0.052982330 0.295119070 0.434402770 N5 N 0.468570660 0.603169610 0.319484300 N6 N 0.504486520 0.421419880 0.358052680 O1 O -0.078760790 0.478682280 0.463972280 O2 O -0.041532440 0.290270490 0.503948460 O3 O 0.576270930 0.661937530 0.353250080 O4 O 0.613514020 0.473517690 0.393209580 O5 O 0.222328220 0.121678540 -0.050012540 O6 O 0.185111240 0.310096660 -0.089996910 H1 H 0.214543950 0.549117300 0.228466650 H2 H 0.198043290 0.493920280 0.108405380 H3 H 0.263858620 0.160912760 0.179068760 H4 H 0.337712900 0.619515760 0.266593280 H5 H 0.277698230 0.229563630 0.296276760 H6 H 0.103891390 0.554102850 0.306127250 H7 H 0.403521770 0.286502830 0.337256900 H8 H 0.169708780 0.221104820 0.376804190 H9 H 0.455938220 0.671312930 0.305352320 H10 H 0.518635270 0.354052540 0.372667530 H11 H 0.065704140 0.227354660 0.449263630 H12 H 0.003002310 0.544609110 0.381931990 H13 H 0.185426500 0.428026220 -0.001110990 H14 H 0.248116590 0.110764300 0.066212030 #END data_TH5_02041 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.3737 _cell_length_b 19.9632 _cell_length_c 31.3056 _cell_angle_alpha 90.0 _cell_angle_beta 134.0922 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.311779880 0.852982660 0.309191910 C2 C 0.730749560 0.945127090 0.388174700 C3 C 0.216758120 0.753161730 0.236877740 C4 C 0.243871190 0.688628880 0.228500190 C5 C 0.586486310 0.856784730 0.380950550 C6 C 0.377222820 0.655055100 0.275836800 C7 C 0.597400220 0.978702210 0.340840000 C8 C 0.483602550 0.685979800 0.331599760 C9 C 0.329894870 0.842460120 0.362265250 C10 C 0.457849630 0.950977260 0.313481500 C11 C 0.558577260 0.790847840 0.396798820 C12 C 0.455946830 0.749681420 0.339480470 C13 C 0.264281380 0.848812250 0.418655950 C14 C 0.322352750 0.783315350 0.292058600 C15 C 0.230681370 0.862396780 0.366549910 C16 C 0.452895600 0.890419620 0.333529320 C17 C 0.724694230 0.883791180 0.408203470 C18 C 0.497528050 0.795221610 0.461274500 C19 C 0.463490290 0.808827790 0.409688590 C20 C 0.397637100 0.815242820 0.465994210 C21 C 0.336238050 0.820212310 0.526332380 C22 C 0.190155180 0.856988330 0.474476160 C23 C 0.739864580 1.071342990 0.346079830 C24 C 0.885945340 1.034559260 0.397930310 C25 C 0.302586990 0.555891100 0.212532600 C26 C 0.156510810 0.592672160 0.160675920 N1 N 0.141207870 0.655968970 0.173800900 N2 N 0.399528770 0.590932200 0.265497730 N3 N 0.168186830 0.867805040 0.425283030 N4 N 0.426520000 0.802778250 0.516985250 N5 N 0.608736920 1.039585640 0.322375730 N6 N 0.867052570 0.974549220 0.414072700 O1 O 0.101326020 0.875023620 0.476858450 O2 O 0.369098580 0.807598750 0.571912100 O3 O 0.740466720 1.124260580 0.327582210 O4 O 1.008250410 1.056827050 0.422625870 O5 O 0.330010930 0.500292330 0.207057900 O6 O 0.062240160 0.567719800 0.111995820 H1 H 0.208091400 0.879090310 0.272384960 H2 H 0.113165940 0.778714850 0.199942000 H3 H 0.586469970 0.659554520 0.367949890 H4 H 0.355287250 0.977373950 0.276871210 H5 H 0.662272250 0.764744390 0.433606400 H6 H 0.127146690 0.888412640 0.330164270 H7 H 0.828587460 0.858208740 0.444881170 H8 H 0.600458730 0.769265450 0.498179240 H9 H 0.513396030 1.064417290 0.288243480 H10 H 0.964303350 0.950886180 0.448301620 H11 H 0.522381380 0.778576010 0.551542270 H12 H 0.071456020 0.892093440 0.391473660 H13 H 0.044399970 0.679590270 0.139193680 H14 H 0.495306910 0.566060350 0.299258320 #END data_TH5_02042 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 12.4195 _cell_length_b 14.6567 _cell_length_c 19.1627 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.410810320 0.764117740 0.354169730 C2 C 0.324236540 1.002768720 0.235814040 C3 C 0.257168260 0.678473280 0.419296180 C4 C 0.159205860 0.631407290 0.414818710 C5 C 0.334645070 0.840244290 0.251906580 C6 C 0.110108350 0.618085060 0.349741640 C7 C 0.373337010 1.016091720 0.300889250 C8 C 0.158920070 0.651817240 0.289074470 C9 C 0.481291330 0.710254740 0.303381480 C10 C 0.403181870 0.940816310 0.341607270 C11 C 0.319944940 0.739463280 0.233730220 C12 C 0.255602620 0.698195720 0.293965600 C13 C 0.637265060 0.627903930 0.263742530 C14 C 0.304789970 0.711540410 0.359160140 C15 C 0.583167300 0.676088790 0.316272900 C16 C 0.383831930 0.853591120 0.317100220 C17 C 0.304929460 0.914155980 0.211385070 C18 C 0.484928540 0.649438670 0.186049430 C19 C 0.432107160 0.696911030 0.238185630 C20 C 0.588171630 0.614586870 0.198663960 C21 C 0.746640530 0.529070350 0.154762600 C22 C 0.800421840 0.543661460 0.226052560 C23 C 0.364927890 1.184243050 0.287340080 C24 C 0.311130460 1.169648180 0.216054560 C25 C -0.042270700 0.534886080 0.404070080 C26 C 0.011509620 0.549486520 0.475360110 N1 N 0.107795920 0.596695270 0.473798950 N2 N 0.012685980 0.570889460 0.347736320 N3 N 0.740035220 0.592047030 0.274000840 N4 N 0.644935270 0.566253020 0.147932920 N5 N 0.390998750 1.105422620 0.323123670 N6 N 0.295893380 1.079614350 0.197061710 O1 O 0.889229470 0.514693540 0.238902160 O2 O 0.790634450 0.487932740 0.108224450 O3 O 0.382910150 1.259491770 0.310153940 O4 O 0.284280540 1.232737200 0.179482410 O5 O -0.126641010 0.494735130 0.398090520 O6 O -0.028059810 0.521507920 0.528775730 H1 H 0.448988410 0.774478840 0.404771150 H2 H 0.294506760 0.688414750 0.469928870 H3 H 0.120241690 0.641136880 0.238954870 H4 H 0.441139630 0.951878590 0.391909510 H5 H 0.281767120 0.729109430 0.183127830 H6 H 0.621889300 0.686018620 0.366468700 H7 H 0.266876370 0.904591480 0.160933610 H8 H 0.447643500 0.638752090 0.135488900 H9 H 0.426391300 1.116118890 0.370008570 H10 H 0.260363920 1.071067700 0.149962740 H11 H 0.610515420 0.556086590 0.100676200 H12 H 0.776524530 0.601123980 0.320732170 H13 H 0.142277790 0.605796710 0.521163560 H14 H -0.023736590 0.560740220 0.301112190 #END data_TH5_02043 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.1677 _cell_length_b 14.7733 _cell_length_c 32.0098 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.673739830 0.351392480 0.372203190 C2 C 0.627921990 0.613903030 0.316458630 C3 C 0.833540140 0.333323820 0.425608150 C4 C 0.880734760 0.360775830 0.463475130 C5 C 0.610885660 0.508594700 0.373405010 C6 C 0.829676630 0.427747870 0.487678240 C7 C 0.678976160 0.546931300 0.292254920 C8 C 0.731372610 0.467339760 0.474039060 C9 C 0.557661240 0.325198450 0.385892450 C10 C 0.695966930 0.460279220 0.308843540 C11 C 0.579245390 0.475339530 0.416995820 C12 C 0.685356820 0.439848990 0.436625830 C13 C 0.396326630 0.231955670 0.391742130 C14 C 0.736506110 0.372754590 0.412379410 C15 C 0.503211110 0.245481840 0.376690290 C16 C 0.662034510 0.441502400 0.349158000 C17 C 0.593800650 0.594295350 0.357276990 C18 C 0.401036620 0.379497550 0.425117360 C19 C 0.506508580 0.392292770 0.410138080 C20 C 0.345265060 0.298929580 0.415942670 C21 C 0.176582670 0.205948540 0.423109030 C22 C 0.232516980 0.132582890 0.396597090 C23 C 0.698904360 0.652341330 0.232419320 C24 C 0.642984890 0.725709760 0.258935220 C25 C 0.975972520 0.418554100 0.541473150 C26 C 1.031909270 0.345193910 0.514957890 N1 N 0.978428130 0.323246730 0.478244410 N2 N 0.879523260 0.452981620 0.525128860 N3 N 0.337792000 0.152870810 0.383381980 N4 N 0.238876590 0.282611030 0.430260760 N5 N 0.711585720 0.569423180 0.251810050 N6 N 0.612678320 0.699153910 0.298694460 O1 O 0.187168150 0.062310010 0.388034180 O2 O 0.084642480 0.196790460 0.436639550 O3 O 0.729408360 0.666620500 0.197142130 O4 O 0.626913050 0.801117130 0.245751130 O5 O 1.014101230 0.444015870 0.574248480 O6 O 1.116646940 0.309543160 0.525640230 H1 H 0.713439980 0.299317950 0.353382600 H2 H 0.873726720 0.281422940 0.407108130 H3 H 0.692514210 0.519129010 0.493009740 H4 H 0.735570350 0.408921930 0.289845380 H5 H 0.539545210 0.527418580 0.435813760 H6 H 0.541995890 0.193207100 0.357983210 H7 H 0.554352720 0.646623520 0.375750370 H8 H 0.360766390 0.430913960 0.443877540 H9 H 0.748561690 0.521756450 0.233954370 H10 H 0.575925730 0.748214050 0.315796970 H11 H 0.200936010 0.330354750 0.447777160 H12 H 0.373593230 0.103891220 0.365941920 H13 H 1.016263930 0.274814210 0.461102040 H14 H 0.843612090 0.501266590 0.542944870 #END data_TH5_02044 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 51.8404 _cell_length_b 21.6536 _cell_length_c 12.3496 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.280417440 0.346761540 0.082907350 C2 C 0.254244130 0.531440360 0.015052670 C3 C 0.282999230 0.269846280 -0.078687550 C4 C 0.293580860 0.255804590 -0.180151710 C5 C 0.286515860 0.451623960 0.014000630 C6 C 0.311096320 0.296557900 -0.228863550 C7 C 0.236728960 0.490688570 0.063767570 C8 C 0.318047820 0.351396240 -0.176163830 C9 C 0.304622830 0.357309990 0.151134240 C10 C 0.244226090 0.430025250 0.087640430 C11 C 0.312833400 0.422185110 -0.007244170 C12 C 0.307511670 0.364897270 -0.076041040 C13 C 0.333286350 0.345826700 0.302979210 C14 C 0.289964950 0.324069670 -0.027240170 C15 C 0.310074520 0.331237010 0.250770330 C16 C 0.268968870 0.410797930 0.062801160 C17 C 0.279275710 0.511573870 -0.009840380 C18 C 0.345122290 0.412790420 0.153303970 C19 C 0.322169650 0.398138810 0.102336650 C20 C 0.350801030 0.386583120 0.254271860 C21 C 0.381167360 0.376648420 0.408502340 C22 C 0.361980340 0.332003240 0.461860930 C23 C 0.202645760 0.571059030 0.067154040 C24 C 0.221832450 0.615700000 0.013778910 C25 C 0.315637250 0.228107860 -0.388775980 C26 C 0.296448140 0.183466580 -0.335417750 N1 N 0.287212090 0.201791730 -0.235488250 N2 N 0.321141530 0.280736630 -0.329851030 N3 N 0.339725940 0.320839390 0.403457370 N4 N 0.373654080 0.399792640 0.309105560 N5 N 0.212030320 0.512420390 0.087108310 N6 N 0.245960210 0.591363670 -0.007250060 O1 O 0.366181230 0.308502820 0.548734990 O2 O 0.401355050 0.390333610 0.450913780 O3 O 0.180926150 0.586454650 0.089838650 O4 O 0.216096880 0.668284740 -0.008016990 O5 O 0.325155050 0.217645340 -0.476087280 O6 O 0.289976730 0.135814750 -0.378279290 H1 H 0.266797600 0.315074240 0.120785710 H2 H 0.269457630 0.237983600 -0.041681480 H3 H 0.331622820 0.382629470 -0.214577310 H4 H 0.230518460 0.398846030 0.125352480 H5 H 0.326451860 0.453876120 -0.045121720 H6 H 0.296648080 0.299634010 0.289174460 H7 H 0.292686140 0.543489280 -0.047542120 H8 H 0.358812270 0.444288130 0.116298890 H9 H 0.199168930 0.483521240 0.122298290 H10 H 0.258395060 0.621319340 -0.042425350 H11 H 0.386492540 0.429145520 0.274936850 H12 H 0.327266960 0.291335100 0.439640970 H13 H 0.274584480 0.171914310 -0.201332700 H14 H 0.333813180 0.309713670 -0.366043530 #END data_TH5_02045 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.571 _cell_length_b 14.4169 _cell_length_c 17.3634 _cell_angle_alpha 128.6007 _cell_angle_beta 50.9899 _cell_angle_gamma 132.915 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.872364320 0.138653130 0.400833600 C2 C 1.060031900 0.294406070 0.171837890 C3 C 0.647315610 -0.108001570 0.383189370 C4 C 0.596924060 -0.245013310 0.321148400 C5 C 1.033352050 0.159219680 0.225865110 C6 C 0.698830640 -0.286044250 0.220686500 C7 C 0.958130860 0.335441140 0.272299650 C8 C 0.851233300 -0.190106240 0.182159360 C9 C 1.017674160 0.177368350 0.403514660 C10 C 0.893621960 0.287831180 0.349872450 C11 C 1.060965290 0.062717860 0.214906650 C12 C 0.900010950 -0.055088260 0.243910200 C13 C 1.192127610 0.273249850 0.480849580 C14 C 0.797921100 -0.013983450 0.344554570 C15 C 1.053200220 0.245417690 0.492091050 C16 C 0.931263790 0.200326140 0.326507770 C17 C 1.097538070 0.205718730 0.148839850 C18 C 1.257127200 0.163328060 0.291064420 C19 C 1.119768540 0.136267920 0.302870860 C20 C 1.294039710 0.232227920 0.380387860 C21 C 1.478620590 0.329125040 0.455401090 C22 C 1.366982860 0.374067070 0.565452250 C23 C 0.980890010 0.476733590 0.221318310 C24 C 1.092508960 0.431770930 0.111261770 C25 C 0.496401730 -0.526101300 0.191845520 C26 C 0.384763290 -0.481152190 0.301894380 N1 N 0.446358610 -0.343884850 0.356296560 N2 N 0.643763690 -0.423367850 0.161687560 N3 N 1.233518630 0.341511080 0.567508280 N4 N 1.430940490 0.262049830 0.372898180 N5 N 0.924070520 0.423766160 0.291703170 N6 N 1.121477010 0.344285370 0.097098420 O1 O 1.394692470 0.433612460 0.644248400 O2 O 1.599322490 0.351207600 0.442514650 O3 O 0.945814760 0.553009190 0.244137050 O4 O 1.150411360 0.470573450 0.042385520 O5 O 0.457299240 -0.643136260 0.136061540 O6 O 0.252645670 -0.560737030 0.337791870 H1 H 0.793126760 0.170560910 0.478949670 H2 H 0.567505180 -0.077302910 0.460851510 H3 H 0.929192140 -0.222932620 0.104282950 H4 H 0.814858160 0.320215980 0.427390740 H5 H 1.140204990 0.030816950 0.136788410 H6 H 0.975111700 0.277614810 0.570215990 H7 H 1.176549980 0.174580640 0.070823060 H8 H 1.336822030 0.132015840 0.213652100 H9 H 0.850666770 0.454298160 0.363893690 H10 H 1.195236560 0.315542530 0.024192510 H11 H 1.505687040 0.233056590 0.300865120 H12 H 1.161085630 0.371779050 0.640567430 H13 H 0.371428530 -0.315784340 0.428682110 H14 H 0.716017400 -0.454529960 0.088984700 #END data_TH5_02046 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 23.2907 _cell_length_b 23.2907 _cell_length_c 29.2651 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.105850830 0.077104500 -0.067777520 C2 C 0.113990550 0.205914280 0.037534500 C3 C 0.005434810 0.034612590 -0.087258960 C4 C -0.050740490 0.044690830 -0.102407980 C5 C 0.093155830 0.174897650 -0.039092250 C6 C -0.068177520 0.100509340 -0.113742110 C7 C 0.131429480 0.150096960 0.048868500 C8 C -0.029458140 0.146308090 -0.109937720 C9 C 0.141351940 0.103350810 -0.106426440 C10 C 0.129659250 0.106492440 0.015909440 C11 C 0.073580160 0.180409120 -0.088753270 C12 C 0.025903380 0.135980500 -0.094956330 C13 C 0.214636970 0.107768410 -0.164236890 C14 C 0.043372270 0.080060910 -0.083602600 C15 C 0.186402330 0.077627930 -0.129419430 C16 C 0.110624920 0.118979060 -0.027737580 C17 C 0.094763600 0.218188380 -0.006771110 C18 C 0.151515320 0.189324350 -0.152096370 C19 C 0.123885000 0.159271160 -0.117780140 C20 C 0.197202990 0.163588180 -0.175569080 C21 C 0.271922040 0.170751610 -0.235691850 C22 C 0.291021550 0.109604210 -0.223276790 C23 C 0.153733920 0.179458960 0.128381940 C24 C 0.134625000 0.240604350 0.115967020 C25 C -0.166008150 0.066665460 -0.133643540 C26 C -0.146907800 0.005519100 -0.121223910 N1 N -0.090680520 0.000427710 -0.106701660 N2 N -0.124459040 0.108555680 -0.128656670 N3 N 0.260281990 0.083845430 -0.188478090 N4 N 0.226511080 0.191977640 -0.210429000 N5 N 0.150244520 0.139826600 0.093351260 N6 N 0.116467880 0.247953250 0.071394780 O1 O 0.330175930 0.085991950 -0.242706690 O2 O 0.295157700 0.198077710 -0.265470120 O3 O 0.170566840 0.167213690 0.166160620 O4 O 0.135530960 0.279299280 0.143403870 O5 O -0.214021540 0.077064940 -0.146798970 O6 O -0.179009710 -0.035023890 -0.124027610 H1 H 0.119410430 0.033702200 -0.058963610 H2 H 0.018500360 -0.008760140 -0.078573060 H3 H -0.043390170 0.189354470 -0.118797240 H4 H 0.143252980 0.063426210 0.025036670 H5 H 0.060021910 0.223812920 -0.097563860 H6 H 0.200235630 0.034437370 -0.120913140 H7 H 0.081362300 0.261541120 -0.015192340 H8 H 0.138357420 0.232555470 -0.161134270 H9 H 0.162978030 0.099725020 0.102042320 H10 H 0.104010510 0.288465940 0.063717000 H11 H 0.214405550 0.232314910 -0.218997060 H12 H 0.273360260 0.043566680 -0.180675460 H13 H -0.078715030 -0.040114020 -0.098634860 H14 H -0.137675900 0.148629200 -0.136964550 #END data_TH5_02047 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 13.194 _cell_length_b 9.5387 _cell_length_c 28.2597 _cell_angle_alpha 90.0 _cell_angle_beta 59.2589 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.132717380 0.455324160 0.354322520 C2 C -0.182427910 0.706970760 0.430712170 C3 C 0.170084260 0.298726760 0.271487490 C4 C 0.187330460 0.291517760 0.218333270 C5 C 0.016079720 0.658847940 0.358117890 C6 C 0.187028150 0.414432270 0.191214820 C7 C -0.182125220 0.584060340 0.457831740 C8 C 0.169475740 0.544683430 0.217222830 C9 C 0.228567080 0.559063370 0.346293780 C10 C -0.081880600 0.498214910 0.434813400 C11 C 0.132156520 0.682804890 0.304134560 C12 C 0.152516630 0.550847940 0.269688370 C13 C 0.392513790 0.647282050 0.352228780 C14 C 0.152821890 0.427711480 0.296855380 C15 C 0.309997880 0.541332930 0.362795840 C16 C 0.016382240 0.535713510 0.385285700 C17 C -0.082485650 0.744171620 0.380545350 C18 C 0.309386160 0.787294820 0.308536770 C19 C 0.228262000 0.682202880 0.319128100 C20 C 0.392207000 0.770200580 0.325113940 C21 C 0.561191430 0.866878750 0.329956750 C22 C 0.561524760 0.732228890 0.359661670 C23 C -0.386720600 0.627928380 0.533936280 C24 C -0.387056190 0.762567120 0.504224950 C25 C 0.222549170 0.279794990 0.109013300 C26 C 0.222870900 0.145145860 0.138722350 N1 N 0.205102320 0.164234540 0.190909340 N2 N 0.204514710 0.402335680 0.138377390 N3 N 0.476477750 0.634731650 0.367980900 N4 N 0.475880300 0.872845710 0.315457210 N5 N -0.283475450 0.551129030 0.507641780 N6 N -0.284058270 0.789229080 0.455110130 O1 O 0.631443970 0.713641100 0.374571530 O2 O 0.630845910 0.960457490 0.320110560 O3 O -0.471061440 0.592388010 0.577206310 O4 O -0.471681290 0.839188810 0.522738100 O5 O 0.237054790 0.277866010 0.063235900 O6 O 0.237632490 0.031034280 0.117698900 H1 H 0.132950450 0.359751020 0.375410390 H2 H 0.170480910 0.202951020 0.292118020 H3 H 0.169398320 0.639203870 0.195869040 H4 H -0.082562330 0.403288060 0.456140420 H5 H 0.131914910 0.778380760 0.283050140 H6 H 0.310990120 0.446586020 0.383813180 H7 H -0.083633020 0.839543880 0.359887450 H8 H 0.309901990 0.882853770 0.287575070 H9 H -0.284568400 0.462693410 0.527707220 H10 H -0.285590510 0.878303690 0.436004980 H11 H 0.476749360 0.962190580 0.295913750 H12 H 0.477780130 0.546556520 0.387604640 H13 H 0.205531410 0.074568760 0.209975380 H14 H 0.204521200 0.490191020 0.118274190 #END data_TH5_02048 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 50.6839 _cell_length_b 15.2837 _cell_length_c 12.0096 _cell_angle_alpha 90.0 _cell_angle_beta 157.7892 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.114486690 0.543085520 0.945904240 C2 C 0.142077020 0.815893940 0.976010490 C3 C 0.170645050 0.429431980 1.031077370 C4 C 0.231540200 0.396770970 1.219526510 C5 C 0.182994120 0.677984760 1.206967530 C6 C 0.296339060 0.434743700 1.497256300 C7 C 0.077277740 0.777923140 0.698282570 C8 C 0.300310230 0.505418680 1.586823320 C9 C 0.132859350 0.538457680 1.141410640 C10 C 0.065445700 0.689360670 0.675596620 C11 C 0.234410730 0.613363500 1.459902060 C12 C 0.239951530 0.537248170 1.399450810 C13 C 0.117310220 0.503068510 1.274241220 C14 C 0.175035710 0.499205620 1.121221390 C15 C 0.092748250 0.501922950 1.068383990 C16 C 0.118078340 0.639944550 0.928737660 C17 C 0.195114450 0.765344430 1.231355720 C18 C 0.222408420 0.577915490 1.624116330 C19 C 0.197774250 0.576501930 1.419639580 C20 C 0.182106470 0.541046350 1.551962810 C21 C 0.169115300 0.506336840 1.701889760 C22 C 0.098132650 0.464736540 1.397653760 C23 C 0.032062950 0.918305730 0.447219350 C24 C 0.103051160 0.959899930 0.751462530 C25 C 0.357612740 0.330950300 1.611548930 C26 C 0.286627290 0.289357180 1.307296820 N1 N 0.230035500 0.326595470 1.139509960 N2 N 0.355559630 0.400154400 1.677507940 N3 N 0.078968780 0.467162180 1.211891300 N4 N 0.204487770 0.540734110 1.749875920 N5 N 0.026025370 0.830658000 0.450195180 N6 N 0.151547950 0.904214500 0.988191280 O1 O 0.061921970 0.432330450 1.327354150 O2 O 0.192046280 0.508574380 1.885069220 O3 O -0.014903630 0.959695870 0.222290990 O4 O 0.115229790 1.035940280 0.780006640 O5 O 0.411204420 0.304686620 1.779976900 O6 O 0.281077470 0.228446480 1.222228760 H1 H 0.064100070 0.513561110 0.729946600 H2 H 0.120743970 0.399563640 0.816540380 H3 H 0.350731310 0.534342580 1.802264830 H4 H 0.015096280 0.660601770 0.459540470 H5 H 0.284795330 0.642894240 1.675849460 H6 H 0.042516930 0.472360840 0.854007090 H7 H 0.245087090 0.795374950 1.445285860 H8 H 0.272495570 0.607152740 1.839712040 H9 H -0.021039980 0.804151610 0.248111750 H10 H 0.198072490 0.932545830 1.187223190 H11 H 0.251177430 0.567920560 1.951312360 H12 H 0.032071410 0.439508250 1.012209820 H13 H 0.183615170 0.298503570 0.939584730 H14 H 0.402727150 0.426897720 1.878711610 #END data_TH5_02049 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.9076 _cell_length_b 29.4647 _cell_length_c 12.3461 _cell_angle_alpha 90.0 _cell_angle_beta 63.9303 _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 0.467164990 0.633110970 0.479759540 C2 C 0.699789220 0.750662490 0.483322690 C3 C 0.541315470 0.590840560 0.275461720 C4 C 0.643941880 0.567243620 0.180146810 C5 C 0.667390010 0.669979420 0.481022590 C6 C 0.770974510 0.559982660 0.180107300 C7 C 0.572755890 0.757923820 0.483366570 C8 C 0.795514850 0.576312210 0.275380490 C9 C 0.456726570 0.605989800 0.589034120 C10 C 0.492777090 0.720878670 0.482225260 C11 C 0.702266580 0.619673590 0.479686840 C12 C 0.693661220 0.599568820 0.369091470 C13 C 0.346890680 0.564924680 0.775755970 C14 C 0.566398060 0.606842090 0.369132260 C15 C 0.338751170 0.589261460 0.681621520 C16 C 0.540128470 0.677253770 0.481063600 C17 C 0.746981210 0.706348190 0.482140120 C18 C 0.592943320 0.574736070 0.681551120 C19 C 0.583988150 0.598716990 0.588997520 C20 C 0.473921090 0.557666290 0.775721720 C21 C 0.366653440 0.514993680 0.968178500 C22 C 0.227496540 0.522946360 0.968218230 C23 C 0.600193490 0.841430540 0.485766720 C24 C 0.739361130 0.833476030 0.485707380 C25 C 0.856863990 0.518837530 -0.014714850 C26 C 0.717708130 0.526794850 -0.014676140 N1 N 0.624010400 0.550408250 0.083536950 N2 N 0.870090670 0.536343360 0.083458640 N3 N 0.231153780 0.547333990 0.871235940 N4 N 0.477230580 0.533274930 0.871171720 N5 N 0.529856520 0.802573950 0.484562220 N6 N 0.775931390 0.788507850 0.484487980 O1 O 0.122733060 0.508783300 1.047708040 O2 O 0.377825160 0.494198400 1.047623650 O3 O 0.556046830 0.879081880 0.486796810 O4 O 0.811166260 0.864500070 0.486672950 O5 O 0.947806510 0.498687710 -0.095191890 O6 O 0.692719390 0.513278620 -0.095127070 H1 H 0.368387600 0.638757940 0.479792030 H2 H 0.443333740 0.596277810 0.274624410 H3 H 0.894209200 0.570509840 0.274477850 H4 H 0.394590830 0.726871490 0.482265610 H5 H 0.801044950 0.614030240 0.479655390 H6 H 0.239909400 0.594691260 0.682507650 H7 H 0.845466570 0.701098920 0.482122270 H8 H 0.690772680 0.568928910 0.682384880 H9 H 0.438333470 0.808351420 0.484614700 H10 H 0.867883670 0.783797540 0.484467600 H11 H 0.568235380 0.527759290 0.872381860 H12 H 0.138691060 0.552306360 0.872502830 H13 H 0.532796550 0.555395200 0.082303660 H14 H 0.962340300 0.530838680 0.082173840 #END data_TH5_02050 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 23.4633 _cell_length_b 12.1915 _cell_length_c 33.1793 _cell_angle_alpha 90.0 _cell_angle_beta 21.9969 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.775909950 0.678331120 0.425116110 C2 C 0.336380770 0.834266770 0.713326720 C3 C 0.943912730 0.701309480 0.379005870 C4 C 0.959585440 0.684963810 0.410325800 C5 C 0.508315700 0.690410910 0.620285750 C6 C 0.842565790 0.634402480 0.508944380 C7 C 0.453396850 0.884826340 0.614709390 C8 C 0.709749590 0.600137120 0.576347430 C9 C 0.740729810 0.562301020 0.433416770 C10 C 0.598718480 0.837621470 0.518387860 C11 C 0.559338140 0.584757210 0.607631990 C12 C 0.695216080 0.616591920 0.544815490 C13 C 0.765354960 0.400707990 0.376184640 C14 C 0.812448580 0.667242640 0.446017630 C15 C 0.811456730 0.507472580 0.355727580 C16 C 0.625544540 0.741063080 0.521490170 C17 C 0.364557420 0.736446030 0.715730200 C18 C 0.577286830 0.406301300 0.553069440 C19 C 0.623494620 0.511649110 0.532215190 C20 C 0.648328770 0.350148980 0.474805390 C21 C 0.668246540 0.181214100 0.420423440 C22 C 0.796440000 0.236600840 0.312390140 C23 C 0.281636520 1.035464320 0.705997620 C24 C 0.153451730 0.980082980 0.814031280 C25 C 0.988735700 0.650332830 0.476783970 C26 C 1.116921070 0.705728780 0.368754940 N1 N 1.089690160 0.717749770 0.345828080 N2 N 0.863006840 0.619807540 0.536866240 N3 N 0.832834620 0.341805380 0.300667180 N4 N 0.606133070 0.243866660 0.491712250 N5 N 0.420266980 0.982043470 0.616115760 N6 N 0.193587800 0.884097960 0.807149920 O1 O 0.860365530 0.190913340 0.242991330 O2 O 0.625391820 0.089376820 0.441020430 O3 O 0.261800400 1.119730670 0.700631590 O4 O 0.026826760 1.018216430 0.898671640 O5 O 0.997981260 0.634859060 0.506576340 O6 O 1.232956160 0.736417660 0.308549250 H1 H 0.866898270 0.717647210 0.348434210 H2 H 1.035178030 0.740527860 0.302498430 H3 H 0.619841210 0.561081220 0.652524750 H4 H 0.688510890 0.877424890 0.442476220 H5 H 0.468341820 0.545447080 0.684317990 H6 H 0.902161770 0.545867150 0.279120330 H7 H 0.273178900 0.697967370 0.792500170 H8 H 0.486807810 0.366420190 0.629149660 H9 H 0.503628410 1.019503270 0.545516460 H10 H 0.107950160 0.848539630 0.878980980 H11 H 0.521793470 0.206283270 0.562547600 H12 H 0.917499230 0.377248180 0.229073100 H13 H 1.175159860 0.754394560 0.274382870 H14 H 0.779478190 0.583417090 0.607846070 #END data_TH5_02051 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 22.5658 _cell_length_b 22.5658 _cell_length_c 21.8026 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.152580470 0.056841120 0.367619860 C2 C 0.238652000 -0.071385730 0.483561350 C3 C 0.049327710 0.095899530 0.402206850 C4 C 0.015842420 0.125201070 0.447035920 C5 C 0.209010020 0.028136970 0.458648570 C6 C 0.043239800 0.145914620 0.500610730 C7 C 0.211256890 -0.092099350 0.429986100 C8 C 0.104150550 0.137346690 0.509413280 C9 C 0.201644240 0.101885450 0.354837770 C10 C 0.182583970 -0.052294450 0.390583930 C11 C 0.203285690 0.095175320 0.466771780 C12 C 0.136866990 0.108379790 0.464936470 C13 C 0.265629470 0.163825670 0.294200530 C14 C 0.109420300 0.087629880 0.411264270 C15 C 0.219664350 0.122235850 0.297985940 C16 C 0.181564120 0.007385860 0.404977210 C17 C 0.237405260 -0.010844540 0.497792260 C18 C 0.274492080 0.163679750 0.405189200 C19 C 0.229092920 0.122635070 0.408509190 C20 C 0.293029830 0.184536310 0.347774520 C21 C 0.360261020 0.249356380 0.287779750 C22 C 0.330246540 0.226667160 0.229091630 C23 C 0.240540680 -0.195653660 0.453151400 C24 C 0.270546660 -0.172963180 0.511844710 C25 C -0.051939530 0.185595750 0.539999020 C26 C -0.081953110 0.162900610 0.481312020 N1 N -0.044852180 0.134688880 0.440199640 N2 N 0.008219660 0.174812990 0.543981810 N3 N 0.285490930 0.185779460 0.238070810 N4 N 0.338571040 0.225897310 0.341851700 N5 N 0.213587950 -0.152678790 0.417644840 N6 N 0.266660410 -0.112553210 0.521424350 O1 O 0.344967020 0.243571530 0.178815770 O2 O 0.399979440 0.285171010 0.286398050 O3 O 0.240679210 -0.247455280 0.439319190 O4 O 0.295677600 -0.205861450 0.546915290 O5 O -0.079280740 0.211011630 0.579662220 O6 O -0.134300910 0.169402920 0.472083720 H1 H 0.131278180 0.040733660 0.325961490 H2 H 0.027688800 0.080039590 0.360897840 H3 H 0.124927470 0.153553130 0.551051000 H4 H 0.161511980 -0.068787860 0.349226710 H5 H 0.224589710 0.111278410 0.508431010 H6 H 0.198747910 0.106488580 0.256234360 H7 H 0.258751250 0.004731890 0.539379220 H8 H 0.295997970 0.179996360 0.446382060 H9 H 0.194003570 -0.168294880 0.379119940 H10 H 0.286637910 -0.098253200 0.560279000 H11 H 0.358779850 0.241265870 0.380137160 H12 H 0.266131130 0.171230630 0.198980780 H13 H -0.065258800 0.119971920 0.401752670 H14 H 0.027382600 0.190018210 0.582907880 #END data_TH5_02052 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 18.7563 _cell_length_b 21.2413 _cell_length_c 8.7023 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.925426200 0.319225110 0.074867650 C2 C 0.827662710 0.364980220 0.508315550 C3 C 1.012040130 0.401708310 -0.043745340 C4 C 1.074769990 0.436942240 -0.027906890 C5 C 0.926871900 0.330676680 0.354461820 C6 C 1.116481830 0.430885600 0.104937570 C7 C 0.785949950 0.371034840 0.375473820 C8 C 1.095506320 0.389590270 0.222084160 C9 C 0.952580860 0.252155350 0.099949900 C10 C 0.815077040 0.356772950 0.231341400 C11 C 1.002622230 0.308016020 0.320726510 C12 C 1.033515820 0.354995880 0.205517370 C13 C 0.968748450 0.141960040 0.046608590 C14 C 0.991729360 0.361062530 0.072431390 C15 C 0.939739030 0.200554020 0.007073850 C16 C 0.885084420 0.336743660 0.221379370 C17 C 0.898547510 0.344655830 0.497170460 C18 C 1.023198890 0.188432010 0.272906910 C19 C 0.994366050 0.246086830 0.233037660 C20 C 1.010456030 0.135901940 0.179457910 C21 C 1.029079860 0.022034930 0.130683640 C22 C 0.983388860 0.028670850 -0.014844130 C23 C 0.681729400 0.406664370 0.527850160 C24 C 0.727426680 0.400037280 0.673373810 C25 C 1.204019120 0.508831520 0.007748270 C26 C 1.158322270 0.515470010 -0.137772370 N1 N 1.097657580 0.478582860 -0.141507020 N2 N 1.178458630 0.466851450 0.115831310 N3 N 0.957452080 0.088462720 -0.042974160 N4 N 1.038243690 0.076726890 0.214378410 N5 N 0.715701260 0.391407940 0.391951420 N6 N 0.796502330 0.379674040 0.649284730 O1 O 0.971221870 -0.015464480 -0.098218570 O2 O 1.054988720 -0.027626110 0.168534580 O3 O 0.620479080 0.424009980 0.532768510 O4 O 0.704250960 0.411869050 0.799529560 O5 O 1.258367650 0.538383740 0.025637910 O6 O 1.174595190 0.550557820 -0.241114560 H1 H 0.892990650 0.323934170 -0.028426200 H2 H 0.980134010 0.406744560 -0.147045470 H3 H 1.128177380 0.385252430 0.324458250 H4 H 0.782330480 0.361620030 0.129215770 H5 H 1.035053190 0.303308030 0.424027340 H6 H 0.907527000 0.204736380 -0.096012320 H7 H 0.930379860 0.340124210 0.600715430 H8 H 1.055558460 0.183235040 0.375502220 H9 H 0.684921790 0.396004380 0.297041060 H10 H 0.825969720 0.375530450 0.746231990 H11 H 1.068471980 0.071622270 0.309954980 H12 H 0.927436080 0.092106190 -0.139257180 H13 H 1.068080670 0.483466700 -0.238093680 H14 H 1.209129510 0.462983010 0.211098140 #END data_TH5_02053 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 23.8088 _cell_length_b 68.8616 _cell_length_c 8.0508 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.436954580 0.548824160 0.140993000 C2 C 0.433750320 0.519264000 0.612098210 C3 C 0.349989490 0.569830260 0.062951650 C4 C 0.315102820 0.585530410 0.103139600 C5 C 0.445306860 0.547833040 0.443608780 C6 C 0.325706590 0.596555990 0.246110410 C7 C 0.423148560 0.508238240 0.469129270 C8 C 0.371206970 0.591892580 0.349045150 C9 C 0.494878560 0.558397390 0.139417350 C10 C 0.423662660 0.517119890 0.312544130 C11 C 0.456579290 0.569229180 0.405592910 C12 C 0.405426380 0.576372980 0.308462930 C13 C 0.586158470 0.566763250 0.033199490 C14 C 0.394804090 0.565327700 0.165231860 C15 C 0.534828390 0.557031760 0.015263680 C16 C 0.434684610 0.536787470 0.300381480 C17 C 0.444878970 0.539183340 0.598638080 C18 C 0.556050100 0.579092480 0.301358440 C19 C 0.505502700 0.569442360 0.282649320 C20 C 0.596764200 0.577787700 0.176174320 C21 C 0.691345770 0.586928730 0.073371740 C22 C 0.679728430 0.574851330 -0.083248350 C23 C 0.410752430 0.478272790 0.636111320 C24 C 0.422361280 0.490351590 0.792731840 C25 C 0.244038370 0.617892880 0.188824820 C26 C 0.232419750 0.605813790 0.032212870 N1 N 0.269377110 0.590686720 0.004346200 N2 N 0.289917160 0.612044600 0.281301160 N3 N 0.627852010 0.565869570 -0.088166300 N4 N 0.648397650 0.587224990 0.188800690 N5 N 0.412276900 0.488470510 0.488349340 N6 N 0.432818790 0.509828490 0.765297810 O1 O 0.713736090 0.573377060 -0.193752750 O2 O 0.735027700 0.595518970 0.093335300 O3 O 0.401013960 0.461084940 0.642633910 O4 O 0.422287610 0.483227470 0.929740550 O5 O 0.214937950 0.631514240 0.227618190 O6 O 0.193635980 0.609370380 -0.059463950 H1 H 0.428710020 0.540250560 0.029824980 H2 H 0.341415240 0.561388630 -0.048012080 H3 H 0.379047420 0.600520340 0.459434740 H4 H 0.415400580 0.508453260 0.202647380 H5 H 0.464823760 0.577801470 0.516768360 H6 H 0.527038560 0.548536070 -0.095904200 H7 H 0.453035220 0.547586730 0.710088840 H8 H 0.564680500 0.587664840 0.411548500 H9 H 0.404547120 0.480319260 0.386221300 H10 H 0.440396610 0.517601920 0.869656070 H11 H 0.656660420 0.595242300 0.291338990 H12 H 0.620799820 0.557962620 -0.192112350 H13 H 0.261186330 0.582856830 -0.099296220 H14 H 0.297044330 0.620140070 0.384135060 #END data_TH5_02054 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 21.0309 _cell_length_b 8.7929 _cell_length_c 22.6414 _cell_angle_alpha 90.0 _cell_angle_beta 109.7988 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.864681440 0.018136470 0.701403580 C2 C 0.915975420 0.444136250 0.635221780 C3 C 0.889721610 -0.010183770 0.821597570 C4 C 0.878189600 0.042863180 0.875451240 C5 C 0.844607720 0.286739950 0.673268480 C6 C 0.834835080 0.166542570 0.871331810 C7 C 0.959328600 0.320457580 0.639338810 C8 C 0.802968980 0.237307030 0.813354940 C9 C 0.792729410 -0.011264790 0.657006170 C10 C 0.945063660 0.179131130 0.660587610 C11 C 0.784444860 0.247033180 0.693779150 C12 C 0.814634950 0.184227040 0.760437640 C13 C 0.701212330 -0.151051280 0.584132360 C14 C 0.858066770 0.060322120 0.764564310 C15 C 0.769038420 -0.142413190 0.622939350 C16 C 0.888040050 0.162838430 0.677394470 C17 C 0.858309220 0.426622900 0.652347660 C18 C 0.682286120 0.105076680 0.614690220 C19 C 0.749296730 0.112640020 0.652877220 C20 C 0.657858730 -0.027369240 0.580009220 C21 C 0.561495490 -0.165673870 0.504706420 C22 C 0.608988120 -0.301160200 0.509221420 C23 C 1.034914410 0.476902130 0.600300190 C24 C 0.987425390 0.612392970 0.595795550 C25 C 0.853564300 0.154363470 0.985442370 C26 C 0.901061770 0.018885090 0.989955840 N1 N 0.908818130 -0.024061640 0.934077350 N2 N 0.824835640 0.215523530 0.926098060 N3 N 0.674757390 -0.280530440 0.548808670 N4 N 0.590775650 -0.040937140 0.540819730 N5 N 1.016111010 0.343036040 0.621814190 N6 N 0.932127050 0.582614460 0.613833620 O1 O 0.589835750 -0.417141500 0.480087030 O2 O 0.502774090 -0.168790530 0.471819340 O3 O 1.085047910 0.487492180 0.585968570 O4 O 0.997998790 0.735868570 0.577718460 O5 O 0.842381320 0.203360590 1.030764390 O6 O 0.929456140 -0.044980040 1.039039350 H1 H 0.898393110 -0.078031610 0.704605370 H2 H 0.923373670 -0.106008600 0.825296480 H3 H 0.769502010 0.332968910 0.810677270 H4 H 0.978953830 0.084116940 0.663601410 H5 H 0.750736110 0.343207970 0.690575200 H6 H 0.802177780 -0.238800800 0.625795640 H7 H 0.825076030 0.523088440 0.648982520 H8 H 0.648304900 0.200177320 0.611162320 H9 H 1.047888220 0.254763510 0.624532760 H10 H 0.901292820 0.672969870 0.610610910 H11 H 0.558861260 0.047447640 0.537361510 H12 H 0.705459470 -0.370768260 0.551299550 H13 H 0.940267460 -0.113476040 0.937788860 H14 H 0.793663700 0.304723050 0.923859560 #END data_TH5_02055 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 15.4945 _cell_length_b 7.1338 _cell_length_c 29.031 _cell_angle_alpha 90.0 _cell_angle_beta 60.6811 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.337085610 0.609835180 0.922137350 C2 C 0.528510900 1.028364380 0.931094140 C3 C 0.185982190 0.501124630 1.010410730 C4 C 0.097959900 0.550273030 1.055908940 C5 C 0.378256410 0.932141840 0.932717030 C6 C 0.065178540 0.736699520 1.063981690 C7 C 0.561294330 0.841941220 0.923019570 C8 C 0.120386610 0.874173080 1.026565570 C9 C 0.318396660 0.683825030 0.878377200 C10 C 0.501954260 0.700023700 0.919794060 C11 C 0.276417850 0.954858850 0.937077520 C12 C 0.207178050 0.824452410 0.981772420 C13 C 0.310231830 0.675224420 0.797766960 C14 C 0.240017590 0.637688220 0.973684570 C15 C 0.330739400 0.586335950 0.834377730 C16 C 0.411097810 0.745380910 0.924629150 C17 C 0.436352750 1.073074340 0.935950830 C18 C 0.265153660 0.959385620 0.850527670 C19 C 0.285559470 0.870591100 0.886463260 C20 C 0.277457230 0.861654110 0.805837360 C21 C 0.267496210 0.861507160 0.723128330 C22 C 0.303402810 0.657283540 0.714286580 C23 C 0.717718620 0.932406680 0.920957020 C24 C 0.681801230 1.136626540 0.929807400 C25 C -0.082770140 0.655328620 1.149122380 C26 C -0.046855130 0.451108220 1.140280940 N1 N 0.040711770 0.418144800 1.094163930 N2 N -0.022789700 0.779278130 1.109802670 N3 N 0.321429750 0.583384850 0.752768650 N4 N 0.257944050 0.944529800 0.768401290 N5 N 0.653461120 0.803871850 0.918410490 N6 N 0.589959300 1.165000290 0.934047300 O1 O 0.314896670 0.568481650 0.676290820 O2 O 0.249059300 0.942834370 0.692503720 O3 O 0.796629240 0.888367920 0.916571200 O4 O 0.730782320 1.262725470 0.932801590 O5 O -0.158160570 0.703136960 1.187809370 O6 O -0.092318130 0.328776330 1.171604450 H1 H 0.362578060 0.464876880 0.915859440 H2 H 0.210703040 0.356406680 1.004539170 H3 H 0.094356980 1.018083950 1.033194100 H4 H 0.528022990 0.556154320 0.913537820 H5 H 0.250932470 1.099821660 0.943354960 H6 H 0.356073130 0.441978400 0.827759210 H7 H 0.411669020 1.217832510 0.942191630 H8 H 0.239746540 1.103663400 0.856403600 H9 H 0.678131200 0.669887830 0.912566450 H10 H 0.567276930 1.300259650 0.939869250 H11 H 0.234217820 1.079096010 0.773696070 H12 H 0.345050630 0.448704110 0.746404400 H13 H 0.063450610 0.282945190 1.088883240 H14 H -0.047402800 0.913322420 1.116178760 #END data_TH5_02056 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 24.1939 _cell_length_b 10.6389 _cell_length_c 12.7389 _cell_angle_alpha 90.0 _cell_angle_beta 94.929 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.138570580 0.715306660 0.738808060 C2 C -0.016499650 0.891365750 0.632881400 C3 C 0.140907110 0.577098040 0.907719570 C4 C 0.120039730 0.472376130 0.958084120 C5 C 0.044426440 0.712631990 0.651951150 C6 C 0.079054650 0.397177900 0.905016890 C7 C 0.024485410 0.966565260 0.685944690 C8 C 0.058892940 0.426625120 0.801531110 C9 C 0.157263020 0.656708040 0.638161010 C10 C 0.075739340 0.914115920 0.722147720 C11 C 0.062718350 0.576137390 0.640595100 C12 C 0.079715670 0.530154930 0.752412860 C13 C 0.218874280 0.611084290 0.504640670 C14 C 0.120775660 0.605487600 0.805575300 C15 C 0.208302660 0.671690940 0.598505020 C16 C 0.085485190 0.787966470 0.705112640 C17 C -0.006275160 0.763635630 0.615961130 C18 C 0.126289110 0.521228520 0.492308960 C19 C 0.116203270 0.581377300 0.584995190 C20 C 0.177888330 0.535893290 0.451569140 C21 C 0.239478900 0.485335190 0.311464230 C22 C 0.284376550 0.567707380 0.369599850 C23 C -0.036393620 1.154327420 0.668750670 C24 C -0.081293690 1.071945630 0.610629650 C25 C 0.076366000 0.256472180 1.059747500 C26 C 0.121260440 0.338855000 1.117883480 N1 N 0.138882320 0.439599040 1.060950890 N2 N 0.059488010 0.293930820 0.958153770 N3 N 0.269597770 0.623025680 0.461269220 N4 N 0.190200930 0.477373250 0.358459620 N5 N 0.012520610 1.093147940 0.701034580 N6 N -0.066871070 0.947479320 0.598235810 O1 O 0.329317810 0.582629280 0.337007250 O2 O 0.247019020 0.431614590 0.230448860 O3 O -0.043632870 1.264695330 0.684804720 O4 O -0.125942740 1.113675050 0.578273050 O5 O 0.057350610 0.165557460 1.100476610 O6 O 0.139644230 0.316583980 1.207051660 H1 H 0.170438900 0.773781420 0.780070050 H2 H 0.172631950 0.634694700 0.949500160 H3 H 0.027162120 0.367802200 0.761155200 H4 H 0.107184840 0.973151040 0.763139830 H5 H 0.030847450 0.517670820 0.599331530 H6 H 0.240314120 0.729687410 0.638973780 H7 H -0.038282330 0.706247430 0.574791800 H8 H 0.094844860 0.462814290 0.450610590 H9 H 0.041714960 1.148635710 0.739222780 H10 H -0.096871550 0.894355250 0.559793470 H11 H 0.161013240 0.422768290 0.319252700 H12 H 0.299602180 0.677029350 0.498705180 H13 H 0.168468200 0.493031220 1.100289260 H14 H 0.029885360 0.238747580 0.920845990 #END data_TH5_02057 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 19.6674 _cell_length_b 19.6674 _cell_length_c 19.6674 _cell_angle_alpha 115.4621 _cell_angle_beta 115.4621 _cell_angle_gamma 115.4621 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.739654410 0.977220900 0.654534280 C2 C 0.445003790 0.842907930 0.364777840 C3 C 0.745439040 0.837299230 0.619919430 C4 C 0.745144650 0.764065660 0.561279130 C5 C 0.625858370 0.914238490 0.476154050 C6 C 0.739593650 0.749203440 0.481958510 C7 C 0.450555700 0.857773470 0.444099200 C8 C 0.734327680 0.807556320 0.461192760 C9 C 0.840262150 1.089054000 0.708078350 C10 C 0.544528520 0.901185230 0.539997100 C11 C 0.729379890 0.949714950 0.507733570 C12 C 0.734653880 0.879667080 0.519439590 C13 C 1.016141950 1.290871970 0.856990880 C14 C 0.740217270 0.894557950 0.598905290 C15 C 0.930233200 1.196538560 0.821568410 C16 C 0.631419230 0.929128390 0.555617500 C17 C 0.533419630 0.871440230 0.381268960 C18 C 0.919120550 1.166803020 0.662845060 C19 C 0.834699500 1.074166310 0.628613840 C20 C 1.010587620 1.276012180 0.777669730 C21 C 1.191624840 1.483340630 0.927453450 C22 C 1.197707150 1.499619570 1.014345500 C23 C 0.264405530 0.784966680 0.333020090 C24 C 0.258318320 0.768671860 0.246119760 C25 C 0.744377930 0.613972420 0.439436620 C26 C 0.750449580 0.630246480 0.526322660 N1 N 0.750254660 0.704310460 0.579236570 N2 N 0.739499560 0.675518280 0.425580290 N3 N 1.108668100 1.401023840 0.970328930 N4 N 1.097905970 1.372238600 0.816670660 N5 N 0.360688070 0.828261870 0.424285620 N6 N 0.349938040 0.799474860 0.270635030 O1 O 1.275102080 1.592305030 1.113951920 O2 O 1.263962750 1.562460030 0.954673510 O3 O 0.189975060 0.761412160 0.321797820 O4 O 0.178810040 0.731528510 0.162491300 O5 O 0.743900670 0.551622150 0.387223960 O6 O 0.755018950 0.581445650 0.546489360 H1 H 0.743969140 0.988777950 0.716211140 H2 H 0.749762520 0.848206460 0.681151800 H3 H 0.730050970 0.795448330 0.399615460 H4 H 0.547991110 0.912360400 0.600885230 H5 H 0.725057530 0.938155550 0.446052220 H6 H 0.935342560 1.208970870 0.883657630 H7 H 0.528290740 0.859608670 0.319354280 H8 H 0.915629400 1.156229040 0.602126990 H9 H 0.363503160 0.838529680 0.480831820 H10 H 0.344731400 0.788264830 0.212615490 H11 H 1.095064010 1.362844960 0.760379030 H12 H 1.113840170 1.413093670 1.028594950 H13 H 0.754278220 0.714164520 0.636254580 H14 H 0.735519600 0.663916780 0.368048200 #END data_TH5_02058 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,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 29.3502 _cell_length_c 12.4146 _cell_angle_alpha 90.0 _cell_angle_beta 82.6286 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.289872960 0.868502180 0.211290130 C2 C 0.133409100 0.942467660 0.063820740 C3 C 0.355497320 0.911887610 0.350778370 C4 C 0.351123770 0.935794760 0.449115020 C5 C 0.173326980 0.901977530 0.212784160 C6 C 0.285811950 0.942639310 0.511270550 C7 C 0.198719210 0.935622000 0.001663630 C8 C 0.224805360 0.925585130 0.475152850 C9 C 0.252671840 0.823928220 0.246770590 C10 C 0.251568230 0.911776980 0.045636320 C11 C 0.168998800 0.881169660 0.326321210 C12 C 0.229595410 0.902029990 0.377999740 C13 C 0.236412710 0.742823310 0.262348420 C14 C 0.295025470 0.895172290 0.315732980 C15 C 0.277271580 0.780297090 0.223414080 C16 C 0.238755780 0.895120390 0.150515850 C17 C 0.120876120 0.925474960 0.170017380 C18 C 0.146577680 0.793992380 0.347778530 C19 C 0.187240590 0.830784850 0.309035250 C20 C 0.171098940 0.749667420 0.324497290 C21 C 0.151286520 0.666387940 0.343473730 C22 C 0.222833850 0.658890520 0.275388990 C23 C 0.160623870 0.977029480 -0.154803430 C24 C 0.089080330 0.984532410 -0.086708360 C25 C 0.340578060 0.984844340 0.651650640 C26 C 0.412124040 0.977349510 0.583557180 N1 N 0.410437280 0.953357710 0.488150030 N2 N 0.283919590 0.966617360 0.608553100 N3 N 0.258734600 0.698147220 0.241162880 N4 N 0.132210730 0.711405400 0.361551140 N5 N 0.208882280 0.953119340 -0.103593000 N6 N 0.082365930 0.966376820 0.016809940 O1 O 0.245741830 0.621244540 0.253635170 O2 O 0.114593670 0.634988320 0.378457870 O3 O 0.173406100 0.991131680 -0.246556180 O4 O 0.042260720 1.004890280 -0.121724120 O5 O 0.334672860 1.005269800 0.736740980 O6 O 0.465825720 0.991534800 0.611910810 H1 H 0.340656710 0.863180020 0.162957270 H2 H 0.406314280 0.906774880 0.303278830 H3 H 0.174505720 0.931071490 0.523881020 H4 H 0.301942270 0.906665630 -0.003165050 H5 H 0.118213060 0.886493320 0.374647130 H6 H 0.327757070 0.774625580 0.175375400 H7 H 0.070133340 0.930959150 0.217445990 H8 H 0.095942560 0.798917190 0.395958640 H9 H 0.255779510 0.948441980 -0.149465920 H10 H 0.034939580 0.971589300 0.060712670 H11 H 0.084939540 0.715810030 0.406538350 H12 H 0.305790140 0.692667300 0.196379040 H13 H 0.457972000 0.948690290 0.444141220 H14 H 0.237128310 0.971830960 0.654320360 #END data_TH5_02059 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 48.4954 _cell_length_b 28.0044 _cell_length_c 10.2637 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.542516530 0.411522730 0.564087520 C2 C 0.533865700 0.490282530 0.206181820 C3 C 0.497561710 0.383231190 0.679109870 C4 C 0.473290930 0.356204210 0.672070800 C5 C 0.533770400 0.417349850 0.329981810 C6 C 0.467126050 0.330365840 0.558777140 C7 C 0.540031500 0.516120860 0.319472800 C8 C 0.485225020 0.331528620 0.452402980 C9 C 0.564443150 0.374248770 0.530849550 C10 C 0.543071730 0.492290940 0.438656440 C11 C 0.531107170 0.363703720 0.354411890 C12 C 0.509133650 0.358297060 0.460172260 C13 C 0.606369340 0.329291990 0.556101220 C14 C 0.515309950 0.384181350 0.573671730 C15 C 0.588310920 0.364881030 0.600023170 C16 C 0.539946690 0.443234890 0.443478340 C17 C 0.530734010 0.440586030 0.211950060 C18 C 0.575976790 0.313181120 0.373312540 C19 C 0.558267780 0.348364700 0.417348260 C20 C 0.600205650 0.303455820 0.442803190 C21 C 0.643131480 0.255903100 0.463537560 C22 C 0.649884020 0.284206700 0.587648100 C23 C 0.540424380 0.592506930 0.197158500 C24 C 0.533667370 0.564202210 0.073053040 C25 C 0.423521130 0.300329930 0.654888210 C26 C 0.430273500 0.328637990 0.778993180 N1 N 0.454698070 0.354023640 0.775511670 N2 N 0.442755470 0.303971850 0.556046180 N3 N 0.630695630 0.318425290 0.622152470 N4 N 0.618756090 0.268378020 0.402674180 N5 N 0.542966250 0.565504410 0.309209160 N6 N 0.531024700 0.515451780 0.089747490 O1 O 0.670543950 0.276871590 0.650137970 O2 O 0.658163270 0.224982420 0.422643080 O3 O 0.543283190 0.635328430 0.196115400 O4 O 0.530893380 0.583442770 -0.031382450 O5 O 0.402820880 0.276655540 0.645094520 O6 O 0.415197510 0.328552030 0.872591060 H1 H 0.547310560 0.431614790 0.652179490 H2 H 0.502141050 0.403102930 0.767266020 H3 H 0.480258880 0.311398980 0.365154630 H4 H 0.547844220 0.512628840 0.525786420 H5 H 0.526313350 0.343614870 0.266314200 H6 H 0.593275350 0.384674230 0.687845080 H7 H 0.525962620 0.420920040 0.123677810 H8 H 0.571398600 0.292974790 0.285722890 H9 H 0.547420630 0.584645380 0.390199820 H10 H 0.526571890 0.497275140 0.007117600 H11 H 0.614582410 0.249421350 0.321029410 H12 H 0.635425570 0.336787130 0.704131350 H13 H 0.458869370 0.372502860 0.857970010 H14 H 0.438024330 0.285129040 0.474885280 #END data_TH5_02060 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 21.4791 _cell_length_b 12.4246 _cell_length_c 19.8709 _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 0.524052740 0.354407220 0.491824190 C2 C 0.573652410 0.193587030 0.307553760 C3 C 0.406461520 0.362884970 0.522998990 C4 C 0.351615290 0.306412200 0.537527930 C5 C 0.542358450 0.193487680 0.423784490 C6 C 0.351616030 0.193585710 0.537528290 C7 C 0.573654000 0.306412380 0.307553430 C8 C 0.406462350 0.137114240 0.522997700 C9 C 0.569415090 0.306519260 0.542980360 C10 C 0.557873590 0.362887880 0.366160120 C11 C 0.524054560 0.145597210 0.491824040 C12 C 0.460386290 0.193485100 0.508710090 C13 C 0.646919600 0.306421580 0.630362100 C14 C 0.460385840 0.306515530 0.508711080 C15 C 0.607837280 0.362890560 0.586301450 C16 C 0.542358540 0.306516980 0.423783870 C17 C 0.557871770 0.137113940 0.366161060 C18 C 0.607844530 0.137122500 0.586297790 C19 C 0.569417810 0.193488580 0.542979270 C20 C 0.646923900 0.193595670 0.630359590 C21 C 0.726807410 0.188214530 0.720434710 C22 C 0.726804320 0.311810520 0.720435760 C23 C 0.605924930 0.311795340 0.187748620 C24 C 0.605917610 0.188197830 0.187747160 C25 C 0.239493150 0.188199060 0.567212140 C26 C 0.239491260 0.311796250 0.567206440 N1 N 0.296002630 0.359278370 0.552253550 N2 N 0.296003390 0.140718390 0.552253160 N3 N 0.686542700 0.359291090 0.675038440 N4 N 0.686552680 0.140730140 0.675031650 N5 N 0.589654070 0.359277050 0.248127470 N6 N 0.589656360 0.140719550 0.248129700 O1 O 0.759790690 0.363296180 0.757628310 O2 O 0.759788050 0.136731800 0.757634520 O3 O 0.619260530 0.363280490 0.138282750 O4 O 0.619239560 0.136710550 0.138278030 O5 O 0.193192600 0.136711680 0.579452610 O6 O 0.193187600 0.363282340 0.579435370 H1 H 0.524053450 0.442137880 0.491822660 H2 H 0.405960800 0.450224540 0.523133480 H3 H 0.405961400 0.049774650 0.523129400 H4 H 0.558016930 0.450227450 0.365623700 H5 H 0.524055720 0.057866550 0.491820530 H6 H 0.608190760 0.450230330 0.586705650 H7 H 0.558017510 0.049774260 0.365626450 H8 H 0.608205250 0.049782780 0.586697260 H9 H 0.589865060 0.440752320 0.247359050 H10 H 0.589860150 0.059244250 0.247360940 H11 H 0.687067380 0.059254710 0.675611440 H12 H 0.687056670 0.440766500 0.675615800 H13 H 0.295278830 0.440753820 0.552434220 H14 H 0.295281580 0.059242910 0.552442270 #END data_TH5_02061 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 15.6708 _cell_length_b 16.1059 _cell_length_c 23.7853 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.554519980 0.970965330 0.787783830 C2 C 0.769609480 1.133616610 0.811235830 C3 C 0.579964460 0.812454680 0.800922880 C4 C 0.605353110 0.747858160 0.836665670 C5 C 0.656642350 1.046690430 0.846212110 C6 C 0.630574370 0.765280130 0.891966690 C7 C 0.744387210 1.116197670 0.755935200 C8 C 0.630435860 0.847316850 0.911582140 C9 C 0.484278180 1.012598040 0.822335840 C10 C 0.674790570 1.063637750 0.745865720 C11 C 0.601198090 1.003209390 0.890130180 C12 C 0.605287940 0.910697470 0.876024060 C13 C 0.346021180 1.071120830 0.841308650 C14 C 0.580019430 0.893243790 0.820623420 C15 C 0.403123380 1.032897610 0.804088430 C16 C 0.631375600 1.029238250 0.790811550 C17 C 0.725261620 1.098496240 0.856527370 C18 C 0.453593450 1.067768240 0.914745240 C19 C 0.509545640 1.030054550 0.877736390 C20 C 0.371243620 1.088548290 0.896608330 C21 C 0.229910760 1.149678110 0.918754820 C22 C 0.202281700 1.130589780 0.858175790 C23 C 0.859639850 1.204999450 0.717294100 C24 C 0.887275230 1.224075450 0.777874530 C25 C 0.657892740 0.616237800 0.911085450 C26 C 0.630270290 0.597153570 0.850503830 N1 N 0.606484820 0.665357040 0.818927750 N2 N 0.655343330 0.699105370 0.926052980 N3 N 0.263505160 1.092867130 0.825071220 N4 N 0.312366140 1.126629590 0.932194450 N5 N 0.790338040 1.152486350 0.712166370 N6 N 0.839192290 1.186235070 0.819291000 O1 O 0.131917300 1.147540270 0.840995740 O2 O 0.182559610 1.182517600 0.952046350 O3 O 0.896207690 1.234072000 0.677193210 O4 O 0.946873090 1.269032290 0.788244800 O5 O 0.680205640 0.562305360 0.943121420 O6 O 0.629578250 0.527322310 0.832065180 H1 H 0.534909360 0.957420600 0.744782890 H2 H 0.560554410 0.798298700 0.758188240 H3 H 0.650078070 0.860133500 0.954464290 H4 H 0.655788100 1.050551810 0.702895820 H5 H 0.620813340 1.016758540 0.933129580 H6 H 0.382961820 1.019676190 0.761367470 H7 H 0.745304920 1.112384210 0.899175410 H8 H 0.472482460 1.081529450 0.957640160 H9 H 0.772869310 1.140485780 0.672000700 H10 H 0.858154870 1.199386570 0.858994670 H11 H 0.329662000 1.139598750 0.972254510 H12 H 0.244376900 1.080675620 0.785261630 H13 H 0.588452000 0.651813720 0.779096530 H14 H 0.673727260 0.710721760 0.966093050 #END data_TH5_02062 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 29.5628 _cell_length_b 29.5628 _cell_length_c 29.5628 _cell_angle_alpha 119.2399 _cell_angle_beta 119.2399 _cell_angle_gamma 119.2399 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.546031830 0.822356010 0.540247270 C2 C 0.122163170 0.335042670 0.158100630 C3 C 0.759992310 0.973564550 0.668304650 C4 C 0.782867470 0.963608810 0.636647220 C5 C 0.260299770 0.507215000 0.245601810 C6 C 0.639263360 0.813363680 0.466027590 C7 C 0.265762320 0.485284320 0.328716610 C8 C 0.472633620 0.672915520 0.326886790 C9 C 0.455990880 0.783676580 0.456732700 C10 C 0.407360930 0.647371370 0.458317550 C11 C 0.280259760 0.544293210 0.224477630 C12 C 0.451219750 0.683828970 0.359292230 C13 C 0.406147200 0.826387720 0.437613300 C14 C 0.595084080 0.834347140 0.530220760 C15 C 0.503093050 0.879984310 0.532575080 C16 C 0.404160600 0.657729190 0.416527340 C17 C 0.120003910 0.346723120 0.116898230 C18 C 0.215726110 0.579330350 0.191154590 C19 C 0.312122750 0.633156050 0.285801860 C20 C 0.262536140 0.676136690 0.266990000 C21 C 0.204450370 0.713141150 0.239304390 C22 C 0.361766360 0.877731200 0.426212660 C23 C 0.130076650 0.314836930 0.246497810 C24 C -0.027225780 0.150253230 0.059595760 C25 C 0.826097360 0.939551520 0.567738220 C26 C 0.983407800 1.104133720 0.754643750 N1 N 0.946226180 1.100157670 0.771082700 N2 N 0.668045960 0.809111960 0.440569630 N3 N 0.448022970 0.918697720 0.507866880 N4 N 0.169822490 0.627634800 0.177341230 N5 N 0.262356490 0.467585960 0.363845700 N6 N -0.015820820 0.176545560 0.033336510 O1 O 0.406137270 0.964528330 0.495997430 O2 O 0.117779530 0.662834770 0.153386240 O3 O 0.136736970 0.310051990 0.287037400 O4 O -0.151608500 0.008353080 -0.055572560 O5 O 0.840534980 0.926037550 0.535233130 O6 O 1.128903730 1.227732210 0.877854400 H1 H 0.657691390 0.939179690 0.672914520 H2 H 0.872022860 1.090467920 0.800873480 H3 H 0.362334180 0.557204770 0.195299870 H4 H 0.517888530 0.762882480 0.589991160 H5 H 0.168593420 0.427461620 0.091806160 H6 H 0.614035000 0.996492460 0.664569050 H7 H 0.008201040 0.229623520 -0.015583800 H8 H 0.104324810 0.463215090 0.058985030 H9 H 0.365136300 0.574939560 0.486471870 H10 H -0.120430600 0.066912370 -0.090449670 H11 H 0.065791620 0.519422240 0.054005660 H12 H 0.551391850 1.027475580 0.630949220 H13 H 1.051168310 1.209501320 0.894995420 H14 H 0.565590980 0.701471520 0.318066440 #END data_TH5_02063 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 40.5029 _cell_length_b 12.9037 _cell_length_c 20.1264 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.170468060 0.871733410 0.887139400 C2 C 0.180688590 0.587982100 0.997766980 C3 C 0.179823580 0.863230860 0.759313030 C4 C 0.170228460 0.821059870 0.698130150 C5 C 0.150781910 0.702780790 0.925346050 C6 C 0.144158960 0.749748700 0.695205080 C7 C 0.206757500 0.659293510 1.000694330 C8 C 0.127658050 0.720531690 0.753459940 C9 C 0.137904360 0.916209440 0.912848590 C10 C 0.204738500 0.752904610 0.965642340 C11 C 0.122220940 0.739755860 0.881726690 C12 C 0.137288560 0.762526070 0.813637030 C13 C 0.101156020 1.043827880 0.958901230 C14 C 0.163404740 0.833967740 0.816567180 C15 C 0.132722140 1.015137780 0.937140950 C16 C 0.176898230 0.774220190 0.928277270 C17 C 0.152571950 0.610204730 0.959785710 C18 C 0.080557010 0.872440300 0.931295150 C19 C 0.111787820 0.844768470 0.909920700 C20 C 0.075086990 0.972515400 0.955980750 C21 C 0.035987270 1.100725900 1.003306080 C22 C 0.064545050 1.178844470 1.006507570 C23 C 0.238801830 0.544308350 1.075493740 C24 C 0.210245290 0.466184090 1.072282020 C25 C 0.149979210 0.733082490 0.572988360 C26 C 0.178539100 0.811194900 0.576193470 N1 N 0.185946960 0.847898880 0.638950210 N2 N 0.135447260 0.709758180 0.633283710 N3 N 0.094595250 1.142522700 0.983815950 N4 N 0.044095910 1.004378140 0.978160860 N5 N 0.234251000 0.633980770 1.039091120 N6 N 0.183750900 0.495845130 1.033425260 O1 O 0.060809740 1.265729950 1.027443140 O2 O 0.008459110 1.122535940 1.021563350 O3 O 0.263413370 0.527973450 1.107666170 O4 O 0.211067260 0.384756420 1.101771870 O5 O 0.141005240 0.695044610 0.521248360 O6 O 0.193361660 0.838227360 0.527124650 H1 H 0.190739160 0.927182080 0.889415570 H2 H 0.200034940 0.918376630 0.761031950 H3 H 0.107509500 0.665268540 0.750650080 H4 H 0.225056950 0.807576920 0.968240250 H5 H 0.101951070 0.684302420 0.879454180 H6 H 0.152733390 1.070929330 0.939613760 H7 H 0.132528750 0.554474230 0.957855810 H8 H 0.060207810 0.817823640 0.929247290 H9 H 0.253273380 0.684719420 1.041686680 H10 H 0.165123610 0.443587750 1.031788370 H11 H 0.025026730 0.953729060 0.976354180 H12 H 0.113177750 1.194863540 0.986234830 H13 H 0.204821240 0.899297700 0.640278750 H14 H 0.116667880 0.658174170 0.630385800 #END data_TH5_02064 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 35.2415 _cell_length_b 12.7406 _cell_length_c 20.1891 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.897583180 0.501711810 0.137588660 C2 C 0.800965590 0.581455050 0.257992570 C3 C 0.944994540 0.363867320 0.184532890 C4 C 0.950902490 0.261358600 0.207468950 C5 C 0.834684100 0.466917310 0.183784690 C6 C 0.920648600 0.189988590 0.209394040 C7 C 0.831218410 0.652826740 0.256066040 C8 C 0.884455010 0.221053580 0.188387080 C9 C 0.880051560 0.481961830 0.069464660 C10 C 0.863377560 0.630828830 0.217684280 C11 C 0.841591450 0.369627090 0.141151830 C12 C 0.878873130 0.322376880 0.165824640 C13 C 0.872006510 0.499927910 -0.048306920 C14 C 0.909181890 0.393875250 0.163894800 C15 C 0.891192370 0.526556060 0.010115520 C16 C 0.864992050 0.538416650 0.181855850 C17 C 0.802838490 0.488008740 0.221538370 C18 C 0.830650940 0.383752290 0.013967620 C19 C 0.849741990 0.410465700 0.071393170 C20 C 0.841751020 0.428563970 -0.046381740 C21 C 0.832045360 0.443733360 -0.167687180 C22 C 0.865188070 0.521912420 -0.169795770 C23 C 0.797874150 0.774241930 0.332456660 C24 C 0.764734370 0.696051510 0.334571990 C25 C 0.962234970 0.050062620 0.254418270 C26 C 0.995376260 0.128248440 0.252314350 N1 N 0.986421870 0.227085470 0.228850880 N2 N 0.927816050 0.088832310 0.232581310 N3 N 0.882084330 0.542585450 -0.109422190 N4 N 0.823473930 0.404345710 -0.105692270 N5 N 0.828140580 0.744795740 0.293105110 N6 N 0.769535460 0.606543870 0.296832470 O1 O 0.875581230 0.562151750 -0.220801460 O2 O 0.814831530 0.418827070 -0.216937620 O3 O 0.797312430 0.855546390 0.363149540 O4 O 0.736565110 0.712207060 0.367033500 O5 O 0.966194780 -0.038869020 0.273865580 O6 O 1.026946470 0.104459560 0.270015190 H1 H 0.921107060 0.557209300 0.136091990 H2 H 0.968606660 0.418504580 0.183241220 H3 H 0.861227520 0.165195990 0.190079360 H4 H 0.886641740 0.686604310 0.216536650 H5 H 0.818065930 0.314135110 0.142651420 H6 H 0.914576560 0.581882680 0.008083020 H7 H 0.779263100 0.433288770 0.223369380 H8 H 0.807192560 0.328592920 0.014916070 H9 H 0.849763220 0.797095500 0.292202520 H10 H 0.747466220 0.555758990 0.298715950 H11 H 0.801573430 0.352926980 -0.105083300 H12 H 0.903877850 0.594245310 -0.111592230 H13 H 1.008544580 0.277750760 0.227759040 H14 H 0.906245530 0.036416000 0.234262860 #END data_TH5_02065 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.6273 _cell_length_b 17.2233 _cell_length_c 24.0731 _cell_angle_alpha 90.0 _cell_angle_beta 32.7734 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.286150430 0.557065340 0.517115240 C2 C 0.285147190 0.410713030 0.663167280 C3 C 0.339669470 0.497331270 0.367643920 C4 C 0.331795770 0.439630330 0.335391970 C5 C 0.230597200 0.452889260 0.633986510 C6 C 0.270472290 0.383926570 0.405345150 C7 C 0.346468670 0.466417850 0.593217740 C8 C 0.216960160 0.385864070 0.507622290 C9 C 0.201734240 0.592755370 0.607787080 C10 C 0.349686200 0.515591180 0.543456820 C11 C 0.172658230 0.453973240 0.646579320 C12 C 0.225164060 0.443011630 0.538806060 C13 C 0.101934500 0.694069710 0.712036400 C14 C 0.286597390 0.498817010 0.468726920 C15 C 0.182922850 0.670837800 0.624487830 C16 C 0.292030590 0.508693590 0.563908600 C17 C 0.226975300 0.404121760 0.683434040 C18 C 0.060212730 0.559375030 0.764472380 C19 C 0.140299530 0.536951380 0.677869190 C20 C 0.040611050 0.638367110 0.781993430 C21 C -0.065129080 0.740190390 0.892717510 C22 C 0.002048270 0.801210390 0.816084450 C23 C 0.405557570 0.425561920 0.620040240 C24 C 0.338385700 0.364533770 0.696661210 C25 C 0.314207090 0.320297220 0.271172660 C26 C 0.381388620 0.381314940 0.194539790 N1 N 0.383672220 0.435491790 0.234409560 N2 N 0.264881520 0.327585090 0.369917270 N3 N 0.079673460 0.771994530 0.732522760 N4 N -0.039119120 0.664090210 0.868042050 N5 N 0.403063710 0.470929480 0.575392950 N6 N 0.284271850 0.363026500 0.710901240 O1 O -0.012422770 0.869771600 0.828506980 O2 O -0.135566140 0.757914270 0.968973730 O3 O 0.456722930 0.433022680 0.600586350 O4 O 0.333594060 0.321143980 0.741032730 O5 O 0.305502830 0.269690290 0.246308350 O6 O 0.428660950 0.381539400 0.105827250 H1 H 0.333833860 0.600379190 0.462723130 H2 H 0.387346980 0.540181170 0.312879600 H3 H 0.169698880 0.342470030 0.561158230 H4 H 0.397408680 0.558516660 0.489440020 H5 H 0.124976880 0.410657900 0.700973330 H6 H 0.229934790 0.714424440 0.570813010 H7 H 0.179754540 0.360807630 0.737721230 H8 H 0.012282590 0.516721640 0.819107150 H9 H 0.447704610 0.510878960 0.525076860 H10 H 0.240351130 0.322519190 0.761605210 H11 H -0.084064300 0.624537190 0.919248540 H12 H 0.123296360 0.812891460 0.682698910 H13 H 0.428263390 0.475318090 0.183006290 H14 H 0.220900060 0.286965590 0.419546490 #END data_TH5_02066 loop_ _symmetry_equiv_pos_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 10.2916 _cell_length_b 22.4024 _cell_length_c 14.0645 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.132501330 0.422171180 0.387463090 C2 C -0.282017380 0.396556620 0.393086390 C3 C 0.256018510 0.389241120 0.234735190 C4 C 0.272381680 0.395645700 0.136356150 C5 C -0.089830740 0.449291300 0.343914640 C6 C 0.195398950 0.436294280 0.085672480 C7 C -0.205036800 0.355909410 0.443772630 C8 C 0.101970110 0.470579310 0.133314240 C9 C 0.148610330 0.486451620 0.421964390 C10 C -0.069562290 0.362134690 0.444370170 C11 C -0.009973500 0.497399950 0.293662550 C12 C 0.086456070 0.463975340 0.230419980 C13 C 0.231860940 0.566824580 0.517625220 C14 C 0.163579790 0.423254170 0.281195550 C15 C 0.228380450 0.505970770 0.494732480 C16 C -0.012710500 0.408569830 0.394690520 C17 C -0.223607980 0.443474220 0.342944130 C18 C 0.074326430 0.587309240 0.393321320 C19 C 0.071484950 0.527173750 0.371191680 C20 C 0.154872150 0.607472780 0.466946680 C21 C 0.237091890 0.692221480 0.563170950 C22 C 0.321426280 0.647692800 0.618689380 C23 C -0.399539080 0.299656640 0.496847850 C24 C -0.483868840 0.344181440 0.441315100 C25 C 0.303919930 0.409725300 -0.066001440 C26 C 0.388244360 0.365192890 -0.010480410 N1 N 0.364105700 0.362460270 0.086075210 N2 N 0.214978630 0.441201120 -0.012106650 N3 N 0.310534620 0.588850850 0.590303040 N4 N 0.161391760 0.667592170 0.492133310 N5 N -0.267261790 0.309920250 0.492638630 N6 N -0.416384180 0.388662280 0.394459700 O1 O 0.392019380 0.663337580 0.682550430 O2 O 0.237442730 0.744964520 0.580767850 O3 O -0.446241010 0.258687310 0.540906890 O4 O -0.600826660 0.340302720 0.439098520 O5 O 0.315094530 0.416492070 -0.150763390 O6 O 0.469663640 0.334853590 -0.048987270 H1 H 0.192358270 0.390563810 0.426875040 H2 H 0.316115230 0.357648990 0.273303730 H3 H 0.042877190 0.501917320 0.093412230 H4 H -0.010856120 0.330425150 0.483830700 H5 H -0.069839100 0.529005240 0.254253410 H6 H 0.288361830 0.474874390 0.534403890 H7 H -0.284086210 0.474698480 0.303937180 H8 H 0.015110520 0.619145040 0.354531940 H9 H -0.212943770 0.280220340 0.529569630 H10 H -0.473245390 0.417665630 0.358179600 H11 H 0.106352690 0.697478620 0.456168020 H12 H 0.366675600 0.560029220 0.627538760 H13 H 0.420405290 0.332916840 0.121713370 H14 H 0.160106330 0.470369700 -0.049668290 #END data_TH5_02067 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 31.6265 _cell_length_b 31.6265 _cell_length_c 13.0564 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.153097310 0.741592020 -0.087765210 C2 C 0.272680060 0.768955090 0.055166750 C3 C 0.144310660 0.667926440 -0.174050730 C4 C 0.144503710 0.623862680 -0.162857890 C5 C 0.204451720 0.735380060 0.051441290 C6 C 0.152502840 0.605739500 -0.066811750 C7 C 0.264680760 0.787079500 -0.040876750 C8 C 0.160318560 0.631661020 0.018141000 C9 C 0.120982050 0.754885790 -0.006410670 C10 C 0.226270600 0.779229200 -0.090874460 C11 C 0.167901910 0.708051500 0.089989300 C12 C 0.160070470 0.675120350 0.006414250 C13 C 0.060330320 0.790728980 0.063017990 C14 C 0.152056030 0.693276300 -0.089805090 C15 C 0.086912870 0.781717280 -0.020019940 C16 C 0.196438280 0.753536360 -0.044776960 C17 C 0.242277630 0.742961390 0.101318470 C18 C 0.102921440 0.745456470 0.172173750 C19 C 0.128996350 0.736731180 0.089810470 C20 C 0.068330840 0.772608410 0.159065750 C21 C 0.006184940 0.808702200 0.235122390 C22 C -0.002578400 0.828553710 0.129907070 C23 C 0.334631350 0.822544050 -0.041521360 C24 C 0.343396010 0.802686050 0.063687760 C25 C 0.145105060 0.533341020 -0.137624610 C26 C 0.136345660 0.553194310 -0.242841190 N1 N 0.136895250 0.596874090 -0.245258150 N2 N 0.152391360 0.561766810 -0.059204580 N3 N 0.025568730 0.817553430 0.053464380 N4 N 0.041068000 0.782452370 0.239524340 N5 N 0.295819730 0.812729350 -0.083930560 N6 N 0.311313930 0.777623040 0.102122380 O1 O -0.032046860 0.852085430 0.115593210 O2 O -0.015986960 0.815689480 0.308459290 O3 O 0.360019280 0.845106940 -0.083715070 O4 O 0.376087960 0.808700400 0.109140900 O5 O 0.145553540 0.495533410 -0.124933170 O6 O 0.129500650 0.531927140 -0.317811820 H1 H 0.146878050 0.755685030 -0.162447240 H2 H 0.138082350 0.681636290 -0.248736510 H3 H 0.166476760 0.617311980 0.092153370 H4 H 0.220393240 0.793412980 -0.165207030 H5 H 0.174124070 0.693960260 0.164671870 H6 H 0.080440340 0.795909690 -0.094052290 H7 H 0.248783710 0.729087250 0.175686730 H8 H 0.108835940 0.731594700 0.246844840 H9 H 0.290493840 0.826041250 -0.153259740 H10 H 0.317542140 0.764755510 0.171502610 H11 H 0.046442090 0.769602980 0.309342200 H12 H 0.019391150 0.830879090 -0.015433480 H13 H 0.131075110 0.609501280 -0.315104050 H14 H 0.158119110 0.548218950 0.009667160 #END data_TH5_02068 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 35.463 _cell_length_b 26.9295 _cell_length_c 12.452 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.101529000 0.300033740 0.290352850 C2 C 0.172213900 0.238388410 0.537819520 C3 C 0.131095450 0.366848330 0.164972500 C4 C 0.159177410 0.378872650 0.090202210 C5 C 0.151641450 0.245114650 0.354319580 C6 C 0.185856270 0.343134720 0.059754660 C7 C 0.145534510 0.274124650 0.568268420 C8 C 0.184481750 0.295335730 0.104047930 C9 C 0.083699090 0.254092170 0.239167050 C10 C 0.121795540 0.295421170 0.490996040 C11 C 0.150904110 0.233892730 0.234004460 C12 C 0.156672360 0.283782420 0.177793780 C13 C 0.033917260 0.201485360 0.173796740 C14 C 0.129944810 0.319584650 0.208294710 C15 C 0.045678420 0.245883380 0.221982580 C16 C 0.124914440 0.280916380 0.384822830 C17 C 0.175182920 0.223908860 0.430065620 C18 C 0.099062570 0.174368180 0.161066630 C19 C 0.110425950 0.218288580 0.208667810 C20 C 0.060595540 0.165745850 0.143355880 C21 C 0.010531280 0.109850620 0.074538530 C22 C -0.018693720 0.149000960 0.107888740 C23 C 0.165485900 0.268855800 0.758846520 C24 C 0.194714930 0.229710940 0.725489000 C25 C 0.217244030 0.402579540 -0.063373130 C26 C 0.188020140 0.441730240 -0.030012390 N1 N 0.161612370 0.425948390 0.044115260 N2 N 0.213293390 0.356719710 -0.014864680 N3 N -0.004047420 0.191352600 0.154653000 N4 N 0.047632410 0.122118980 0.095688280 N5 N 0.143564140 0.287414190 0.676340090 N6 N 0.195243360 0.218185200 0.617358300 O1 O -0.052066050 0.142932070 0.093968730 O2 O 0.001507100 0.071169350 0.032817100 O3 O 0.162070980 0.282277670 0.850836030 O4 O 0.215654610 0.210524700 0.789684890 O5 O 0.241858940 0.411524700 -0.127488300 O6 O 0.188289870 0.483294840 -0.066325180 H1 H 0.080784200 0.327821940 0.314030630 H2 H 0.110576910 0.394785820 0.187996090 H3 H 0.205269060 0.267944460 0.079935950 H4 H 0.101238470 0.323055170 0.515411660 H5 H 0.171649640 0.206103950 0.210335000 H6 H 0.024797190 0.273307670 0.245246380 H7 H 0.195929560 0.196212160 0.407341130 H8 H 0.119485240 0.146459550 0.137202840 H9 H 0.124433080 0.313174250 0.699543100 H10 H 0.214646500 0.192335250 0.596582410 H11 H 0.066567660 0.095962750 0.073267900 H12 H -0.023642990 0.216811250 0.176209720 H13 H 0.142543850 0.452151310 0.065332110 H14 H 0.232753660 0.331306450 -0.037632390 #END data_TH5_02069 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 20.4744 _cell_length_b 15.5616 _cell_length_c 12.2861 _cell_angle_alpha 90.0 _cell_angle_beta 49.0538 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.751908180 0.389871150 0.094426080 C2 C 0.669194820 0.128505530 0.136190090 C3 C 0.857642470 0.419926300 0.139314050 C4 C 0.938143820 0.403578120 0.099471680 C5 C 0.773789370 0.242357450 0.007698060 C6 C 0.996386350 0.346900980 -0.014039960 C7 C 0.610951140 0.185182230 0.249699050 C8 C 0.974187400 0.306510850 -0.087824720 C9 C 0.778195860 0.418520530 -0.048599990 C10 C 0.634512010 0.270984630 0.241778970 C11 C 0.859697760 0.284976940 -0.115651200 C12 C 0.894600060 0.323007010 -0.047795670 C13 C 0.780908670 0.508500570 -0.210723740 C14 C 0.836252970 0.379787970 0.065919240 C15 C 0.750417590 0.491471710 -0.072212560 C16 C 0.715441340 0.299136270 0.121413540 C17 C 0.751062140 0.157569650 0.014635870 C18 C 0.866954660 0.378055510 -0.299349770 C19 C 0.836541320 0.361739460 -0.162316500 C20 C 0.839146220 0.451821010 -0.324233450 C21 C 0.844675930 0.541921510 -0.496660380 C22 C 0.780876760 0.604009900 -0.372314200 C23 C 0.500403390 0.070482670 0.387445230 C24 C 0.564210870 0.008392620 0.263104780 C25 C 1.104128460 0.368750960 0.015261470 C26 C 1.040323070 0.430833340 0.139616720 N1 N 0.962915820 0.442317200 0.169876650 N2 N 1.075739120 0.332524880 -0.050008740 N3 N 0.754980220 0.581088900 -0.240371520 N4 N 0.867792630 0.471290150 -0.460255680 N5 N 0.530210960 0.153503170 0.368527880 N6 N 0.643033650 0.043714760 0.148640680 O1 O 0.755433810 0.668192610 -0.389478310 O2 O 0.872396270 0.554385740 -0.617422900 O3 O 0.429320970 0.047871870 0.493872850 O4 O 0.546292450 -0.065949430 0.265948550 O5 O 1.174038250 0.353009720 -0.022178240 O6 O 1.057070600 0.466808480 0.205791720 H1 H 0.706618610 0.433940510 0.182690260 H2 H 0.813026480 0.463912250 0.227335860 H3 H 1.019741790 0.262745260 -0.175537670 H4 H 0.588944270 0.314333280 0.330241470 H5 H 0.904982400 0.240902670 -0.203910150 H6 H 0.705347510 0.535762410 0.014910630 H7 H 0.795666070 0.113171410 -0.072644090 H8 H 0.912048170 0.334592910 -0.387964010 H9 H 0.487457890 0.193678820 0.451343440 H10 H 0.684403450 0.002032760 0.067522530 H11 H 0.909868880 0.430958970 -0.543300560 H12 H 0.712937480 0.622612400 -0.159473800 H13 H 0.921526820 0.483393440 0.252084350 H14 H 1.118472390 0.291752410 -0.131752260 #END data_TH5_02070 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 33.9536 _cell_length_b 11.3541 _cell_length_c 34.471 _cell_angle_alpha 90.0 _cell_angle_beta 143.6654 _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 0.312888940 0.470479760 0.441166060 C2 C 0.147151280 0.390966160 0.384199630 C3 C 0.288878040 0.591871710 0.359616100 C4 C 0.264963750 0.696763200 0.324393740 C5 C 0.230338440 0.522259650 0.424863870 C6 C 0.241240790 0.786914500 0.329660470 C7 C 0.170875050 0.300813790 0.378934930 C8 C 0.241405410 0.772267130 0.370153370 C9 C 0.365496170 0.516145490 0.511151100 C10 C 0.224705200 0.321850960 0.396799800 C11 C 0.268983960 0.637323250 0.450913200 C12 C 0.265093330 0.668459430 0.404742160 C13 C 0.472544120 0.528850500 0.626898270 C14 C 0.288860410 0.578146150 0.399466930 C15 C 0.430429380 0.477365020 0.565899850 C16 C 0.254104200 0.431945360 0.419588210 C17 C 0.177232570 0.502253210 0.407336240 C18 C 0.382958160 0.657750710 0.576441040 C19 C 0.341729950 0.606456970 0.516428200 C20 C 0.448820470 0.618995730 0.632166330 C21 C 0.558053290 0.636320000 0.751719280 C22 C 0.584040840 0.537566830 0.745948730 C23 C 0.086246670 0.161251230 0.336786200 C24 C 0.060253870 0.260014100 0.342547800 C25 C 0.215479730 0.913387320 0.252507740 C26 C 0.241462430 0.814626100 0.246734260 N1 N 0.263866150 0.715119240 0.283535510 N2 N 0.217910410 0.889753950 0.293736700 N3 N 0.538401090 0.493064850 0.683604600 N4 N 0.492443870 0.667686720 0.693809920 N5 N 0.139448530 0.191486630 0.355679530 N6 N 0.093496160 0.366120390 0.365883370 O1 O 0.640437490 0.501804530 0.792807850 O2 O 0.592802700 0.682843810 0.803383570 O3 O 0.061667950 0.064255730 0.317093880 O4 O 0.014014810 0.245305230 0.327648090 O5 O 0.194469040 1.004960560 0.222937170 O6 O 0.242092580 0.823912840 0.212348370 H1 H 0.331334760 0.400378460 0.437071130 H2 H 0.307134200 0.522632200 0.355195160 H3 H 0.222930060 0.842598970 0.373883390 H4 H 0.242685230 0.251459480 0.392534840 H5 H 0.250534760 0.707418420 0.455006770 H6 H 0.449287020 0.407640730 0.562354630 H7 H 0.158486070 0.571435060 0.411227120 H8 H 0.365085870 0.727589920 0.581051940 H9 H 0.156031710 0.125514570 0.351611510 H10 H 0.075812930 0.430356370 0.369414430 H11 H 0.476022970 0.732871340 0.698380950 H12 H 0.556240880 0.428045500 0.680568270 H13 H 0.280829540 0.650796820 0.279226850 H14 H 0.200618680 0.955639890 0.297039930 #END data_TH5_02071 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.691 _cell_length_b 18.9225 _cell_length_c 15.1301 _cell_angle_alpha 90.0 _cell_angle_beta 55.3225 _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 0.158392170 0.825381990 0.861171860 C2 C 0.147252000 0.785272120 0.592276490 C3 C 0.080914500 0.918443500 1.001913790 C4 C 0.018078580 0.939128070 1.077076940 C5 C 0.109406280 0.772393780 0.777914240 C6 C -0.031775850 0.896697050 1.094879710 C7 C 0.197107440 0.827700710 0.574471960 C8 C -0.018846510 0.833538400 1.037535690 C9 C 0.159089950 0.751185550 0.900444200 C10 C 0.203000930 0.842465470 0.659157370 C11 C 0.066126080 0.746854030 0.894118240 C12 C 0.043307810 0.813521480 0.963498610 C13 C 0.196396080 0.655156520 0.954618740 C14 C 0.093252350 0.856028500 0.945665270 C15 C 0.202514080 0.724796770 0.918401510 C16 C 0.159350920 0.814900470 0.760078420 C17 C 0.103236430 0.757560670 0.694785060 C18 C 0.102758770 0.639887990 0.954014320 C19 C 0.109146780 0.708676550 0.918275550 C20 C 0.146544640 0.612723630 0.972414470 C21 C 0.182660920 0.511757370 1.029100420 C22 C 0.237272350 0.558239980 1.009602240 C23 C 0.238459790 0.842948320 0.382280250 C24 C 0.183840980 0.796474180 0.401786890 C25 C -0.111596470 0.980379290 1.231145730 C26 C -0.056982720 1.026863630 1.211637120 N1 N 0.003028030 1.001519370 1.135904640 N2 N -0.093546940 0.919325730 1.170390030 N3 N 0.238851380 0.625963010 0.973969540 N4 N 0.142282950 0.543763320 1.008438520 N5 N 0.239794160 0.854146420 0.471226200 N6 N 0.143220880 0.771951540 0.505713500 O1 O 0.275918150 0.536746330 1.024531980 O2 O 0.175803050 0.451543170 1.060292320 O3 O 0.277308790 0.867760190 0.295144020 O4 O 0.177180950 0.782574330 0.330905740 O5 O -0.166323300 0.996415170 1.295165530 O6 O -0.066208760 1.081630970 1.259395560 H1 H 0.197158570 0.858374480 0.847326150 H2 H 0.119161280 0.951671110 0.988739850 H3 H -0.057785260 0.801076140 1.051920750 H4 H 0.241767590 0.875371170 0.644520300 H5 H 0.027361650 0.713861660 0.907955460 H6 H 0.241276550 0.757202610 0.904874960 H7 H 0.064818530 0.724772670 0.707711100 H8 H 0.064340720 0.606598130 0.968037820 H9 H 0.276048360 0.884867950 0.457139570 H10 H 0.107467170 0.741399040 0.517344470 H11 H 0.106529360 0.512485810 1.021653520 H12 H 0.275101080 0.655967330 0.961469800 H13 H 0.038531480 1.032716570 1.123907790 H14 H -0.130046900 0.889237960 1.184115100 #END data_TH5_02072 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.1493 _cell_length_b 8.9973 _cell_length_c 21.9827 _cell_angle_alpha 119.6323 _cell_angle_beta 103.7516 _cell_angle_gamma 67.7781 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.788065570 0.875798010 0.132965190 C2 C 0.518398160 1.390725700 0.187096320 C3 C 0.949958040 0.789104720 0.052019480 C4 C 1.042241990 0.830442970 0.041806030 C5 C 0.716717930 1.203305300 0.199230370 C6 C 1.073593790 0.983092930 0.093236060 C7 C 0.487044310 1.238077770 0.135668530 C8 C 1.012692180 1.094566890 0.154932150 C9 C 0.828500140 0.871535410 0.203613420 C10 C 0.571336470 1.067097870 0.116020110 C11 C 0.846087300 1.158311410 0.228147780 C12 C 0.921720230 1.052781460 0.164586560 C13 C 0.874845190 0.753719350 0.287062760 C14 C 0.890313390 0.899853540 0.113064170 C15 C 0.835800840 0.736791530 0.219265750 C16 C 0.685308550 1.050381540 0.147708400 C17 C 0.634077380 1.372560350 0.218932960 C18 C 0.898524290 1.042255260 0.322181240 C19 C 0.859904630 1.024464300 0.255137550 C20 C 0.906189110 0.906373810 0.338494290 C21 C 0.955440040 0.792068270 0.426915460 C22 C 0.921100010 0.624844880 0.370575090 C23 C 0.281143940 1.424120270 0.120765160 C24 C 0.315494370 1.591344030 0.177098440 C25 C 1.231641840 0.918719770 0.022182180 C26 C 1.197290580 0.751505470 -0.034159900 N1 N 1.105204190 0.723369270 -0.018751470 N2 N 1.165935950 1.019074180 0.080874580 N3 N 0.883838470 0.621883710 0.305604030 N4 N 0.944551960 0.917601960 0.405235370 N5 N 0.370972170 1.262445990 0.105390860 N6 N 0.431705430 1.558143810 0.205017670 O1 O 0.926509820 0.504983410 0.382604800 O2 O 0.989478740 0.811506970 0.485878970 O3 O 0.182429760 1.434286830 0.092164860 O4 O 0.245403230 1.740830680 0.195424770 O5 O 1.310571230 0.958815250 0.015291050 O6 O 1.247592510 0.652298580 -0.087994920 H1 H 0.763684200 0.757103980 0.092975220 H2 H 0.926390150 0.670614290 0.011880020 H3 H 1.037660080 1.212415600 0.194415220 H4 H 0.546152640 0.949795810 0.076151740 H5 H 0.870459540 1.277013680 0.268137600 H6 H 0.811750380 0.618077100 0.179836020 H7 H 0.657433310 1.491590980 0.258690470 H8 H 0.922999340 1.159885140 0.362379060 H9 H 0.347016830 1.153453640 0.068175290 H10 H 0.453037390 1.669616870 0.242074040 H11 H 0.967499100 1.027052890 0.442927830 H12 H 0.861502340 0.510871400 0.269017780 H13 H 1.083558830 0.612690210 -0.056368050 H14 H 1.189581230 1.128849410 0.117539500 #END data_TH5_02073 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 43.9508 _cell_length_b 10.7878 _cell_length_c 14.6364 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.135234890 0.961859250 0.801866310 C2 C 0.202406200 1.043859060 0.596482210 C3 C 0.134489410 1.100708040 0.947275130 C4 C 0.131249670 1.219798240 0.984236850 C5 C 0.155170000 1.083439410 0.674192910 C6 C 0.125840270 1.321238420 0.926625470 C7 C 0.207815290 0.942416980 0.654090440 C8 C 0.123665910 1.303695070 0.831992220 C9 C 0.105914680 0.948711050 0.746532460 C10 C 0.186707590 0.911554340 0.722138270 C11 C 0.125223930 1.149595870 0.695243090 C12 C 0.126893120 1.185845280 0.796083790 C13 C 0.059746640 0.852771080 0.693711230 C14 C 0.132311670 1.084221370 0.853799500 C15 C 0.085731140 0.850423280 0.749156330 C16 C 0.160589150 0.981815850 0.731906860 C17 C 0.175883250 1.114547570 0.606857450 C18 C 0.074908120 1.053399910 0.633866820 C19 C 0.100495910 1.050332380 0.688814120 C20 C 0.054338140 0.954206300 0.636095140 C21 C 0.006494950 0.860069060 0.578960450 C22 C 0.012420300 0.748949080 0.642073980 C23 C 0.256755600 0.896853590 0.576670270 C24 C 0.250831440 1.007987890 0.513567260 C25 C 0.124501600 1.465741020 1.058378960 C26 C 0.130429810 1.354618430 1.121489280 N1 N 0.133247210 1.241537600 1.077945580 N2 N 0.122769030 1.438041620 0.966344960 N3 N 0.038679380 0.756143790 0.693729830 N4 N 0.028202960 0.952637170 0.582116180 N5 N 0.234497990 0.874695850 0.641326040 N6 N 0.224018630 1.071195750 0.529726010 O1 O -0.004759780 0.661788870 0.645904320 O2 O -0.015624220 0.865493820 0.530222760 O3 O 0.279322980 0.833735440 0.569846120 O4 O 0.268464960 1.037468140 0.454177820 O5 O 0.121594540 1.569704340 1.087625060 O6 O 0.132464880 1.366003200 1.203314120 H1 H 0.139441500 0.882980660 0.846661420 H2 H 0.138671010 1.022805680 0.992473280 H3 H 0.119474220 1.382845140 0.787996050 H4 H 0.191112960 0.832847350 0.766377340 H5 H 0.121019330 1.228472110 0.650444050 H6 H 0.089705410 0.771459090 0.793514610 H7 H 0.171913030 1.192889860 0.561901010 H8 H 0.070509150 1.131479160 0.589021680 H9 H 0.238715940 0.801176100 0.682409800 H10 H 0.220425240 1.144192100 0.487612810 H11 H 0.023990470 1.025253140 0.540163100 H12 H 0.042280270 0.682253290 0.734981500 H13 H 0.137151130 1.169185410 1.120412220 H14 H 0.118856810 1.512194440 0.925607650 #END data_TH5_02074 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 37.447 _cell_length_b 22.2285 _cell_length_c 12.7068 _cell_angle_alpha 90.0 _cell_angle_beta 42.4262 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.422294940 1.272654000 0.901523240 C2 C 0.358203580 1.431341710 1.187555830 C3 C 0.408695460 1.170513750 1.027537240 C4 C 0.373078320 1.128096930 1.145514420 C5 C 0.349437130 1.340006450 1.106609720 C6 C 0.318418190 1.137836390 1.256030150 C7 C 0.412863480 1.421603970 1.077037840 C8 C 0.299318160 1.190003560 1.248687130 C9 C 0.403580490 1.278234510 0.828250550 C10 C 0.435827570 1.370670180 0.980855590 C11 C 0.321134570 1.290679790 1.106056940 C12 C 0.334747160 1.231635720 1.131866670 C13 C 0.411197670 1.280727980 0.623033770 C14 C 0.389506090 1.221878060 1.021149290 C15 C 0.434689790 1.274599090 0.671248630 C16 C 0.404195640 1.330250230 0.995894410 C17 C 0.326448260 1.390157080 1.202010040 C18 C 0.325314790 1.294094620 0.892389310 C19 C 0.348821780 1.287993840 0.938965030 C20 C 0.356538440 1.290471600 0.733546950 C21 C 0.361830860 1.293490750 0.527191280 C22 C 0.421708000 1.282819190 0.406128330 C23 C 0.424459770 1.515302290 1.155279580 C24 C 0.364580450 1.525966920 1.276359370 C25 C 0.298926880 1.041633280 1.389423180 C26 C 0.358805030 1.030966470 1.268364640 N1 N 0.390316630 1.075584930 1.157273130 N2 N 0.284432610 1.094451740 1.371359000 N3 N 0.440729220 1.277432560 0.466279310 N4 N 0.334846270 1.296309770 0.680359880 N5 N 0.442931910 1.463742750 1.066690420 N6 N 0.337049240 1.482608850 1.280768860 O1 O 0.449912870 1.279431190 0.268311720 O2 O 0.340150300 1.298982600 0.490235880 O3 O 0.453115240 1.549744800 1.139314090 O4 O 0.343347800 1.569290300 1.361281710 O5 O 0.267012610 1.006169430 1.492780550 O6 O 0.376777550 0.986618660 1.270873090 H1 H 0.464797310 1.265082520 0.815588880 H2 H 0.450932740 1.162541780 0.942555390 H3 H 0.256930000 1.197111350 1.334812450 H4 H 0.478180400 1.363551850 0.895679270 H5 H 0.278632640 1.298255600 1.191994090 H6 H 0.477037380 1.267067900 0.584753990 H7 H 0.284175810 1.398117610 1.287932240 H8 H 0.283037900 1.301649640 0.976993610 H9 H 0.482461860 1.457316600 0.987412700 H10 H 0.297634710 1.490243690 1.361117120 H11 H 0.295425400 1.303359520 0.758804750 H12 H 0.480251910 1.270417370 0.385112260 H13 H 0.429679850 1.067934490 1.078304220 H14 H 0.244852190 1.100863540 1.451993760 #END data_TH5_02075 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.5901 _cell_length_b 19.5422 _cell_length_c 23.0763 _cell_angle_alpha 90.0 _cell_angle_beta 109.8186 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.374556030 1.058622500 0.924098910 C2 C 0.088887670 1.135728090 0.903740460 C3 C 0.385410980 0.938200660 0.878678910 C4 C 0.360300240 0.895933210 0.826575450 C5 C 0.218394490 1.110440610 0.864619480 C6 C 0.303987180 0.921886810 0.768840080 C7 C 0.145200770 1.109777140 0.961476090 C8 C 0.272723570 0.990134190 0.763148160 C9 C 0.422906650 1.118979760 0.903669340 C10 C 0.238714270 1.084023070 0.970675080 C11 C 0.270335600 1.106655730 0.817247370 C12 C 0.297831640 1.031495730 0.814809950 C13 C 0.546279830 1.203304700 0.910588080 C14 C 0.354248150 1.005495570 0.872649460 C15 C 0.512230690 1.147805340 0.935969770 C16 C 0.274808680 1.084441160 0.922458990 C17 C 0.126027200 1.135954740 0.855141190 C18 C 0.399543450 1.199744690 0.820443260 C19 C 0.366490500 1.144982280 0.845830540 C20 C 0.489964570 1.229261670 0.852854970 C21 C 0.614502380 1.317390270 0.857281290 C22 C 0.676191710 1.288957090 0.920526440 C23 C 0.014351030 1.134642580 1.004507470 C24 C -0.047342250 1.163065450 0.941257890 C25 C 0.307565340 0.810161040 0.718649150 C26 C 0.369247620 0.781728420 0.781896980 N1 N 0.389797890 0.827742560 0.830100150 N2 N 0.280710530 0.878017450 0.718259030 N3 N 0.635769960 1.234242120 0.941204250 N4 N 0.526676900 1.284526270 0.829367490 N5 N 0.105347470 1.110557770 1.008503680 N6 N -0.003735170 1.160833780 0.896663760 O1 O 0.754421010 1.312993890 0.949838060 O2 O 0.641345450 1.365106870 0.833898130 O3 O -0.015084410 1.133589220 1.047487310 O4 O -0.128180410 1.185684100 0.931540560 O5 O 0.284434390 0.775355170 0.672718370 O6 O 0.397498050 0.723232300 0.788661410 H1 H 0.418342300 1.038442930 0.968993050 H2 H 0.429033940 0.917606070 0.923160010 H3 H 0.229157760 1.009719680 0.718243040 H4 H 0.281708760 1.064048520 1.015548390 H5 H 0.226543840 1.126836900 0.772355100 H6 H 0.556393100 1.128099890 0.980693690 H7 H 0.081839010 1.156163250 0.810628090 H8 H 0.356516560 1.220226920 0.775783950 H9 H 0.145157720 1.091987990 1.050455970 H10 H -0.045258630 1.179739230 0.855228490 H11 H 0.486830160 1.303827440 0.787721290 H12 H 0.677251730 1.216059720 0.982943550 H13 H 0.430491190 0.808271360 0.871489160 H14 H 0.240082710 0.896031450 0.676261520 #END data_TH5_02076 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 10.9155 _cell_length_b 21.5251 _cell_length_c 33.5496 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.212687520 0.732115550 0.054906310 C2 C 0.406774700 0.781488020 0.162032280 C3 C 0.135189410 0.618199030 0.048508250 C4 C 0.061974200 0.570525660 0.064045820 C5 C 0.222031490 0.759511890 0.125578520 C6 C -0.007271810 0.580720670 0.098621610 C7 C 0.476020700 0.771295410 0.127456700 C8 C -0.003372090 0.638598910 0.117696610 C9 C 0.119974840 0.784849100 0.050282580 C10 C 0.417559600 0.755106040 0.091753380 C11 C 0.084534030 0.750984040 0.118896590 C12 C 0.069136700 0.685393800 0.102161500 C13 C 0.011757880 0.867562220 0.017345930 C14 C 0.138505950 0.675180740 0.067522740 C15 C 0.100950510 0.820755860 0.016663780 C16 C 0.291402640 0.749299340 0.090940620 C17 C 0.278991970 0.775503760 0.160942150 C18 C -0.037603830 0.841161640 0.085851750 C19 C 0.050606250 0.795064380 0.084921310 C20 C -0.057482400 0.877760480 0.051922290 C21 C -0.172278740 0.963490430 0.019589170 C22 C -0.096425900 0.952320160 -0.018287290 C23 C 0.669690050 0.793484620 0.163412380 C24 C 0.593833750 0.804644780 0.201290020 C25 C -0.089371040 0.473315560 0.096662580 C26 C -0.013506940 0.462145850 0.058787900 N1 N 0.055335070 0.512235130 0.046053590 N2 N -0.078802280 0.531983510 0.113031910 N3 N -0.011093420 0.905066970 -0.015710970 N4 N -0.145218940 0.924824000 0.051269250 N5 N 0.602889250 0.777759590 0.129909690 N6 N 0.468749950 0.797509400 0.196886300 O1 O -0.110863090 0.982867870 -0.048096750 O2 O -0.249924040 1.003336610 0.021332550 O3 O 0.779891340 0.798206360 0.163160760 O4 O 0.640837890 0.818656780 0.232596360 O5 O -0.153481850 0.433412980 0.110956070 O6 O -0.014402750 0.412935340 0.041528880 H1 H 0.266533520 0.724189370 0.028021490 H2 H 0.188438080 0.609825910 0.021726070 H3 H -0.057326220 0.646008230 0.144446210 H4 H 0.472015080 0.747315010 0.065156420 H5 H 0.030696200 0.758911670 0.145782970 H6 H 0.154052240 0.813242050 -0.010253920 H7 H 0.226238460 0.783498090 0.187875310 H8 H -0.091699880 0.849437470 0.112466170 H9 H 0.654115820 0.770547380 0.105182380 H10 H 0.419966130 0.805013260 0.222096100 H11 H -0.195940880 0.932734790 0.076018830 H12 H 0.038196920 0.898253700 -0.040897230 H13 H 0.104847390 0.504176240 0.021065540 H14 H -0.129311000 0.538650370 0.137977680 #END data_TH5_02077 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 17.5967 _cell_length_b 10.0606 _cell_length_c 21.6745 _cell_angle_alpha 90.0 _cell_angle_beta 116.5236 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.829981610 0.998925210 0.574462890 C2 C 0.746940490 0.780627230 0.704194450 C3 C 0.915762090 0.869780140 0.522233320 C4 C 0.917951880 0.764745400 0.480599970 C5 C 0.735770240 0.843047850 0.593321420 C6 C 0.847329990 0.681118310 0.448329890 C7 C 0.817559880 0.864256790 0.736464710 C8 C 0.774445670 0.702435940 0.457661130 C9 C 0.749924390 1.073353760 0.525478290 C10 C 0.847309340 0.937626870 0.696726340 C11 C 0.699280290 0.844154920 0.514740920 C12 C 0.772824210 0.806330060 0.498839500 C13 C 0.664300130 1.261073130 0.465178020 C14 C 0.843573150 0.890109970 0.531166770 C15 C 0.742790870 1.208235190 0.511719670 C16 C 0.806518530 0.926826200 0.625649920 C17 C 0.705992290 0.770278590 0.632150650 C18 C 0.601471940 1.040899730 0.447151820 C19 C 0.679173610 0.989576750 0.493151550 C20 C 0.593676730 1.177448810 0.432911470 C21 C 0.502115660 1.367026540 0.369240020 C22 C 0.579479870 1.458634130 0.404588530 C23 C 0.832367610 0.803851220 0.852260730 C24 C 0.755010530 0.712227610 0.816909790 C25 C 0.920702500 0.547956970 0.394713280 C26 C 0.998068580 0.639560960 0.430068430 N1 N 0.989106450 0.739865440 0.469888650 N2 N 0.852303220 0.577866650 0.407378020 N3 N 0.653648580 1.396269950 0.449482780 N4 N 0.516839630 1.234277460 0.386979700 N5 N 0.856328430 0.871489280 0.808256940 N6 N 0.719524820 0.709496830 0.745745050 O1 O 0.575289300 1.576723430 0.393659770 O2 O 0.433476510 1.408792950 0.328853110 O3 O 0.869307690 0.815440430 0.914163790 O4 O 0.727508720 0.647470320 0.849361120 O5 O 0.920171430 0.456438530 0.358498150 O6 O 1.061997310 0.624352930 0.423314710 H1 H 0.884894580 1.063951910 0.599556580 H2 H 0.970772490 0.933942280 0.546979350 H3 H 0.720120560 0.637120770 0.432448970 H4 H 0.902029710 1.002074140 0.722217980 H5 H 0.644367410 0.779126220 0.489652150 H6 H 0.797067310 1.273834210 0.536420080 H7 H 0.651373680 0.705256360 0.607680550 H8 H 0.546407530 0.977029830 0.421897390 H9 H 0.907396380 0.931472360 0.832293730 H10 H 0.668603070 0.648688490 0.723174390 H11 H 0.465273820 1.175133480 0.363276790 H12 H 0.704079510 1.457904020 0.472388060 H13 H 1.040602910 0.799412250 0.492865340 H14 H 0.801800110 0.516642620 0.383741430 #END data_TH5_02078 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 17.8373 _cell_length_b 37.0933 _cell_length_c 11.1601 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.318386110 0.868981510 0.758811980 C2 C 0.531585160 0.889662800 0.926071590 C3 C 0.314771660 0.866503740 0.525811370 C4 C 0.340572950 0.850054830 0.420573830 C5 C 0.443281560 0.850913550 0.826323900 C6 C 0.391877770 0.821492370 0.426985500 C7 C 0.480280330 0.918224840 0.919664370 C8 C 0.417436630 0.809349740 0.538640900 C9 C 0.288314440 0.836694450 0.829059330 C10 C 0.410051750 0.912996060 0.866155130 C11 C 0.413337450 0.816120720 0.770679320 C12 C 0.391686170 0.825737690 0.642061680 C13 C 0.199791750 0.802225620 0.944445950 C14 C 0.340287430 0.854351310 0.635638480 C15 C 0.218772570 0.833888800 0.883054840 C16 C 0.391884540 0.879527390 0.819902350 C17 C 0.512716960 0.855840610 0.878979060 C18 C 0.321436870 0.776735970 0.895897160 C19 C 0.339712850 0.808080700 0.835486830 C20 C 0.251097880 0.773664120 0.950865320 C21 C 0.162249980 0.736796620 1.070089840 C22 C 0.106047340 0.768085050 1.063061350 C23 C 0.568894820 0.959501630 1.022206920 C24 C 0.625100790 0.928213530 1.029216030 C25 C 0.394590430 0.815734140 0.205599890 C26 C 0.338392490 0.847025150 0.198575960 N1 N 0.316661760 0.861257450 0.307610770 N2 N 0.416047110 0.805928570 0.320030180 N3 N 0.130468850 0.797999340 1.000427770 N4 N 0.229857870 0.742671940 1.012866850 N5 N 0.501411850 0.951406340 0.967662660 N6 N 0.600793590 0.896077090 0.980083860 O1 O 0.044938790 0.766458330 1.109242160 O2 O 0.147959290 0.709101000 1.122107610 O3 O 0.583079070 0.989014650 1.061767890 O4 O 0.686115080 0.931660670 1.074602960 O5 O 0.418126020 0.800891290 0.116984930 O6 O 0.315113380 0.858254450 0.104108590 H1 H 0.278493670 0.891191240 0.753829280 H2 H 0.275055560 0.888593680 0.519858330 H3 H 0.457154250 0.787220200 0.542613090 H4 H 0.370744060 0.935285070 0.861651110 H5 H 0.453233590 0.793912650 0.775667300 H6 H 0.178648210 0.855840010 0.878616740 H7 H 0.552838660 0.833908390 0.884403610 H8 H 0.360746330 0.754467900 0.901399060 H9 H 0.464946010 0.972287810 0.963700720 H10 H 0.638427690 0.875707710 0.985366780 H11 H 0.266319200 0.721817670 1.018262440 H12 H 0.092834160 0.818397360 0.996564530 H13 H 0.279623320 0.881858600 0.301554350 H14 H 0.453099540 0.785275240 0.323232850 #END data_TH5_02079 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.5597 _cell_length_b 16.0691 _cell_length_c 28.3505 _cell_angle_alpha 90.0 _cell_angle_beta 125.4944 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.128143270 0.461131060 0.087198760 C2 C 0.365929650 0.547716300 0.109841090 C3 C 0.051275620 0.330340380 0.022567290 C4 C 0.057461460 0.245863270 0.013114990 C5 C 0.286567260 0.453637460 0.130331660 C6 C 0.135941170 0.202021730 0.051759400 C7 C 0.287451760 0.591559740 0.071198520 C8 C 0.208317790 0.242611990 0.099895360 C9 C 0.153389680 0.460087030 0.149003940 C10 C 0.208116620 0.566086170 0.062169310 C11 C 0.273387770 0.379993610 0.158718650 C12 C 0.201647990 0.325999590 0.108897360 C13 C 0.139693040 0.490070540 0.226604270 C14 C 0.123025770 0.369919940 0.070183730 C15 C 0.107354050 0.496873390 0.168150300 C16 C 0.207946990 0.497558780 0.091618200 C17 C 0.365158590 0.478352680 0.139497610 C18 C 0.264398640 0.409153700 0.245480600 C19 C 0.232013130 0.416168890 0.187719020 C20 C 0.218175590 0.446234330 0.265249700 C21 C 0.207725220 0.475080270 0.347044410 C22 C 0.121752630 0.523103520 0.304710410 C23 C 0.365588180 0.690598040 0.048278280 C24 C 0.451557340 0.642564060 0.090606270 C25 C 0.072040740 0.072101250 -0.005266980 C26 C -0.013928360 0.120129810 -0.047602960 N1 N -0.012865340 0.203002610 -0.034191210 N2 N 0.139160690 0.118075600 0.040667390 N3 N 0.095879190 0.525960660 0.248152340 N4 N 0.247913660 0.441045920 0.323014770 N5 N 0.291291770 0.660182580 0.042633220 N6 N 0.443315290 0.575256640 0.117492800 O1 O 0.080080720 0.555885840 0.320089950 O2 O 0.237669190 0.467841520 0.397690270 O3 O 0.363588890 0.750643450 0.021949030 O4 O 0.521179010 0.662584620 0.099536250 O5 O 0.079929380 -0.000681930 -0.011948720 O6 O -0.077660740 0.087363180 -0.089559670 H1 H 0.067120970 0.495222950 0.057150330 H2 H -0.009779030 0.363706880 -0.007609340 H3 H 0.268767550 0.208102980 0.129546430 H4 H 0.147731260 0.600457480 0.032159840 H5 H 0.334413770 0.345906320 0.188766510 H6 H 0.046536510 0.530945700 0.138591550 H7 H 0.426276280 0.444848580 0.169319060 H8 H 0.325090200 0.375358890 0.275753580 H9 H 0.235146380 0.692468030 0.014594660 H10 H 0.500511610 0.544215800 0.145261380 H11 H 0.304495030 0.409585870 0.351435600 H12 H 0.039116610 0.557820580 0.220760140 H13 H -0.069968390 0.233843060 -0.062480890 H14 H 0.195398820 0.085594040 0.068193620 #END data_TH5_02080 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 11.9066 _cell_length_b 18.1611 _cell_length_c 26.6439 _cell_angle_alpha 90.0 _cell_angle_beta 111.2588 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.233281090 0.493988150 0.198413100 C2 C -0.127338630 0.571184890 0.167989830 C3 C 0.341107700 0.422827970 0.287810480 C4 C 0.341195040 0.361981230 0.320161850 C5 C 0.015790580 0.476002070 0.171480180 C6 C 0.247478300 0.310327250 0.302708990 C7 C -0.033624140 0.622839410 0.185440640 C8 C 0.153574620 0.319467170 0.252887430 C9 C 0.222757240 0.457011400 0.145355220 C10 C 0.085497850 0.600723590 0.195944970 C11 C 0.059836680 0.398391950 0.166112580 C12 C 0.154189660 0.379680900 0.221211740 C13 C 0.272633510 0.431263310 0.067347340 C14 C 0.248077100 0.431427460 0.238695670 C15 C 0.294349250 0.470075380 0.115410170 C16 C 0.109675060 0.527749480 0.188963810 C17 C -0.102034010 0.497358570 0.161023130 C18 C 0.106812130 0.366720370 0.080482840 C19 C 0.128868210 0.405265820 0.127869460 C20 C 0.178912120 0.379613200 0.049892250 C21 C 0.225945320 0.350649490 -0.031328940 C22 C 0.328610330 0.407231910 -0.012208620 C23 C -0.176776790 0.723373250 0.182648040 C24 C -0.279437600 0.666785710 0.163535860 C25 C 0.339057530 0.236338040 0.385873150 C26 C 0.441715610 0.292926260 0.404993940 N1 N 0.432752110 0.350707340 0.370001300 N2 N 0.251209440 0.250647110 0.336193510 N3 N 0.342092300 0.442324940 0.035651900 N4 N 0.160536670 0.342272910 0.001837790 N5 N -0.062934150 0.695683330 0.191825260 N6 N -0.244472780 0.595623120 0.158016170 O1 O 0.392640430 0.419861870 -0.037439350 O2 O 0.204458160 0.316130930 -0.072483770 O3 O -0.194970320 0.787440900 0.189105980 O4 O -0.383158530 0.683706710 0.154077330 O5 O 0.335936830 0.183243130 0.412598450 O6 O 0.524116780 0.286981160 0.447651980 H1 H 0.306150470 0.534154260 0.211983160 H2 H 0.414085320 0.462492900 0.301695080 H3 H 0.081456150 0.279162570 0.239753040 H4 H 0.157384110 0.641147860 0.209439500 H5 H -0.013039220 0.358230190 0.152541960 H6 H 0.367129960 0.509939980 0.128563270 H7 H -0.175240420 0.457811250 0.147495720 H8 H 0.034490140 0.326620030 0.066611300 H9 H 0.003792270 0.733615080 0.204401560 H10 H -0.313093760 0.558950000 0.145392780 H11 H 0.093192200 0.304801580 -0.011282830 H12 H 0.410096980 0.479456930 0.047737830 H13 H 0.501036060 0.387554240 0.383148340 H14 H 0.184149950 0.212887040 0.324131850 #END data_TH5_02081 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 19.1098 _cell_length_b 12.8262 _cell_length_c 21.4922 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.832300690 0.305779170 0.724363160 C2 C 1.005928820 0.151175420 0.812566240 C3 C 0.833421720 0.318206860 0.603493150 C4 C 0.834607250 0.265489300 0.546398750 C5 C 0.897507350 0.150369310 0.755710580 C6 C 0.835822520 0.156234090 0.545052180 C7 C 1.004712890 0.260429440 0.813915060 C8 C 0.835855700 0.099582470 0.600798440 C9 C 0.768692160 0.256707050 0.756021610 C10 C 0.949435030 0.314759400 0.785920710 C11 C 0.834550500 0.103578570 0.721871660 C12 C 0.834683970 0.152234470 0.656943580 C13 C 0.659154240 0.251999780 0.811092880 C14 C 0.833465070 0.261687160 0.658292540 C15 C 0.713779340 0.309007290 0.783995850 C16 C 0.896289940 0.259820900 0.757060420 C17 C 0.951867560 0.096131970 0.783222890 C18 C 0.716213910 0.090385250 0.781307930 C19 C 0.769910520 0.147254050 0.754674840 C20 C 0.660371400 0.142745010 0.809750420 C21 C 0.547516850 0.132779750 0.866446510 C22 C 0.546184790 0.252463650 0.867919080 C23 C 1.116407310 0.266373120 0.872596290 C24 C 1.117742700 0.146688180 0.871113730 C25 C 0.837078100 0.155040790 0.429651570 C26 C 0.835752490 0.274725900 0.431126840 N1 N 0.834629030 0.318677370 0.489822920 N2 N 0.836984440 0.107035460 0.487214040 N3 N 0.602580600 0.300837570 0.839878350 N4 N 0.604939900 0.089194460 0.837279850 N5 N 1.059576960 0.311983700 0.843614820 N6 N 1.061929290 0.100344100 0.841006840 O1 O 0.499007160 0.300356410 0.891972470 O2 O 0.501443110 0.080963490 0.889263200 O3 O 1.161990500 0.316530030 0.897424220 O4 O 1.164442610 0.097132650 0.894699660 O5 O 0.838144890 0.106844630 0.381413230 O6 O 0.835722120 0.326244130 0.384117700 H1 H 0.831356650 0.390732870 0.725411740 H2 H 0.832483960 0.402799800 0.604020510 H3 H 0.836803160 0.015025440 0.599240480 H4 H 0.948994550 0.399337730 0.787224930 H5 H 0.835499110 0.018624860 0.720826040 H6 H 0.712332860 0.393561340 0.785288610 H7 H 0.953306930 0.011560060 0.782443260 H8 H 0.716652550 0.005788750 0.780523030 H9 H 1.059414640 0.390884580 0.844967510 H10 H 1.063525270 0.021452560 0.840406950 H11 H 0.605090940 0.010267350 0.836672860 H12 H 0.600978310 0.379703490 0.841216910 H13 H 0.833769810 0.397600030 0.490053730 H14 H 0.837872110 0.028164870 0.485499130 #END data_TH5_02082 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.143 _cell_length_b 10.869 _cell_length_c 23.0483 _cell_angle_alpha 90.0 _cell_angle_beta 113.3597 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.458462610 1.446145090 0.066605550 C2 C 0.610364800 1.229615250 0.185611530 C3 C 0.372496500 1.333069460 -0.024549710 C4 C 0.328413540 1.240667040 -0.042329780 C5 C 0.507832270 1.299554750 0.152104570 C6 C 0.320953390 1.166632600 0.003854770 C7 C 0.617826140 1.303651920 0.139429120 C8 C 0.357569510 1.184920630 0.067867310 C9 C 0.442138080 1.519948910 0.114055380 C10 C 0.569863400 1.376007460 0.099395170 C11 C 0.444656810 1.309128020 0.152080530 C12 C 0.400969420 1.276322680 0.085001670 C13 C 0.419666250 1.699652100 0.161676680 C14 C 0.408442230 1.350492580 0.038733720 C15 C 0.434726710 1.646059520 0.114568310 C16 C 0.515306480 1.373723070 0.105837610 C17 C 0.554933130 1.227855250 0.191811380 C18 C 0.419805120 1.497918280 0.206989110 C19 C 0.434666540 1.445781600 0.160325060 C20 C 0.412210170 1.625619830 0.207863830 C21 C 0.388691170 1.807384590 0.259107310 C22 C 0.396861140 1.888484230 0.208512590 C23 C 0.723868630 1.235045330 0.171815480 C24 C 0.715693250 1.153931190 0.222403380 C25 C 0.238124620 1.049937530 -0.077543790 C26 C 0.246300290 1.131033120 -0.128137510 N1 N 0.291001130 1.219232420 -0.105437230 N2 N 0.276550230 1.075815950 -0.015971960 N3 N 0.411674310 1.826251540 0.164360170 N4 N 0.397233050 1.682840020 0.253833090 N5 N 0.673740810 1.302549810 0.134941920 N6 N 0.659288970 1.159139350 0.224407020 O1 O 0.390702340 1.998780910 0.207688260 O2 O 0.375715480 1.850113960 0.300426950 O3 O 0.770915680 1.239058490 0.165030560 O4 O 0.755926600 1.090354550 0.257759360 O5 O 0.200676340 0.969406700 -0.090990080 O6 O 0.215667620 1.118057780 -0.183735800 H1 H 0.464265040 1.503712590 0.030694810 H2 H 0.377901840 1.389877340 -0.060674580 H3 H 0.351426650 1.127102740 0.103245200 H4 H 0.576111050 1.432994410 0.063797890 H5 H 0.438859100 1.251558120 0.187993120 H6 H 0.440395150 1.704196310 0.079033400 H7 H 0.549630610 1.170224030 0.227718340 H8 H 0.413930820 1.441436640 0.242962620 H9 H 0.679808140 1.355555480 0.101815810 H10 H 0.654578060 1.105208980 0.257977460 H11 H 0.391696910 1.630569960 0.287500030 H12 H 0.416914190 1.880905110 0.131325010 H13 H 0.295864120 1.271955050 -0.139326810 H14 H 0.270633450 1.021622140 0.016840950 #END data_TH5_02083 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 12.1826 _cell_length_b 21.0052 _cell_length_c 17.7006 _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 0.706221410 0.181458540 0.212377850 C2 C 0.857469890 0.317560500 0.361493620 C3 C 0.732579230 0.061321630 0.243480360 C4 C 0.717394900 0.011597320 0.295207100 C5 C 0.715873810 0.242299040 0.329976100 C6 C 0.666059140 0.023369630 0.364694210 C7 C 0.908803810 0.305790430 0.292006220 C8 C 0.629857230 0.084878730 0.382528160 C9 C 0.589387240 0.206973270 0.203714630 C10 C 0.863126380 0.261942910 0.241301730 C11 C 0.611214270 0.203246480 0.340979050 C12 C 0.645176000 0.133679640 0.331150280 C13 C 0.426981020 0.242049140 0.138590380 C14 C 0.696602550 0.121885780 0.261536930 C15 C 0.534542940 0.218474300 0.136681180 C16 C 0.767301750 0.230506430 0.260363830 C17 C 0.760401360 0.285497040 0.380351740 C18 C 0.431821830 0.242037930 0.275725610 C19 C 0.537959450 0.218769240 0.273327250 C20 C 0.375647470 0.253825770 0.208076790 C21 C 0.205838340 0.290524730 0.144201390 C22 C 0.262073500 0.277626110 0.068081990 C23 C 1.057148400 0.382828550 0.321234670 C24 C 1.000918880 0.395718070 0.397359460 C25 C 0.685118810 -0.089758530 0.402662130 C26 C 0.741363070 -0.102653470 0.326544060 N1 N 0.752114210 -0.050309520 0.279833430 N2 N 0.652671830 -0.027505160 0.414439970 N3 N 0.368025930 0.254458370 0.072703110 N4 N 0.268586760 0.277273760 0.207308910 N5 N 1.005228070 0.338759650 0.275593270 N6 N 0.905782420 0.361564060 0.410196650 O1 O 0.216393580 0.287177550 0.008629240 O2 O 0.113302130 0.310811280 0.148164410 O3 O 1.140805660 0.409507070 0.302958240 O4 O 1.037736800 0.433129170 0.442508510 O5 O 0.670598940 -0.131327340 0.448687480 O6 O 0.773712540 -0.154964210 0.309155810 H1 H 0.746139650 0.172306390 0.158346600 H2 H 0.772411240 0.051700550 0.189843700 H3 H 0.590215990 0.093483760 0.436474010 H4 H 0.903518860 0.253176720 0.187657240 H5 H 0.571301900 0.212402340 0.395011460 H6 H 0.573533340 0.209519340 0.082590910 H7 H 0.721312790 0.294957480 0.434287000 H8 H 0.391337380 0.251316650 0.329215760 H9 H 1.043232020 0.330760250 0.225621380 H10 H 0.869649990 0.370559760 0.460585820 H11 H 0.230438730 0.286007600 0.257055290 H12 H 0.404022550 0.246191010 0.022092580 H13 H 0.789338510 -0.059539780 0.229882220 H14 H 0.615742530 -0.019735510 0.464842890 #END data_TH5_02084 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 21.2251 _cell_length_b 21.2251 _cell_length_c 21.2251 _cell_angle_alpha 115.8484 _cell_angle_beta 115.8484 _cell_angle_gamma 115.8484 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.929121800 0.797073420 0.562462000 C2 C 0.887555650 0.971098000 0.698684000 C3 C 0.756906690 0.605015440 0.353071140 C4 C 0.674177630 0.543896050 0.244299440 C5 C 0.909730380 0.909136170 0.594070990 C6 C 0.669701140 0.597032540 0.223549030 C7 C 0.892035950 0.917965710 0.719438130 C8 C 0.747946720 0.711343110 0.311548470 C9 C 1.033648770 0.885173890 0.606666240 C10 C 0.905458590 0.860100470 0.677083880 C11 C 0.920837310 0.895414900 0.524059980 C12 C 0.829316390 0.771035840 0.418648370 C13 C 1.215469420 0.997214840 0.697232390 C14 C 0.833802280 0.717803580 0.439436160 C15 C 1.126025480 0.914146210 0.661939500 C16 C 0.914216100 0.855905470 0.614860200 C17 C 0.896495550 0.966425230 0.635555180 C18 C 1.117074620 1.020482970 0.620429140 C19 C 1.029166490 0.938409810 0.585882210 C20 C 1.210996990 1.050356990 0.676489340 C21 C 1.398196150 1.168322640 0.768859230 C22 C 1.403097100 1.110110420 0.791585840 C23 C 0.869412950 0.979369060 0.828263800 C24 C 0.864494670 1.037565710 0.805519680 C25 C 0.504933910 0.420254130 0.021436460 C26 C 0.509832620 0.362043970 0.044168330 N1 N 0.594659300 0.430058660 0.154265750 N2 N 0.585985970 0.532990240 0.114068800 N3 N 1.310525310 1.029571510 0.753264600 N4 N 1.301862970 1.132518740 0.713085790 N5 N 0.882795040 0.924773080 0.782638340 N6 N 0.874125940 1.027705580 0.742443210 O1 O 1.482527580 1.133528800 0.839607370 O2 O 1.473535180 1.240223970 0.797929550 O3 O 0.862045930 0.981539430 0.882276120 O4 O 0.853016440 1.088209650 0.840571490 O5 O 0.434928060 0.370456650 -0.071077690 O6 O 0.443901270 0.263747760 -0.029406570 H1 H 0.932603900 0.755758140 0.578599630 H2 H 0.759639410 0.563082060 0.368235930 H3 H 0.743744570 0.751674450 0.294586490 H4 H 0.908820820 0.819252550 0.693628600 H5 H 0.917355090 0.936733680 0.507927730 H6 H 1.130324710 0.873523900 0.678413960 H7 H 0.892930100 1.007845690 0.619975430 H8 H 1.114449930 1.062137480 0.604790130 H9 H 0.885888730 0.886818850 0.798321940 H10 H 0.870740400 1.066481330 0.728144410 H11 H 1.299836520 1.171633240 0.698702310 H12 H 1.314963400 0.991943800 0.768851540 H13 H 0.596823770 0.390531620 0.167957620 H14 H 0.581691740 0.570206780 0.097789650 #END data_TH5_02085 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 13.5606 _cell_length_b 13.0006 _cell_length_c 34.3063 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.820870210 0.418805030 0.610358410 C2 C 1.015416470 0.158123040 0.619079080 C3 C 0.721794070 0.470131530 0.672357190 C4 C 0.724117920 0.501769940 0.711391790 C5 C 0.974249870 0.335517760 0.630583030 C6 C 0.814736400 0.516178020 0.730281220 C7 C 0.924800630 0.143715030 0.600188550 C8 C 0.903125420 0.498959710 0.710156210 C9 C 0.885154280 0.500373550 0.590756520 C10 C 0.858643240 0.225944220 0.596526050 C11 C 0.988579920 0.445469070 0.645317200 C12 C 0.900160250 0.467740550 0.671636230 C13 C 0.929355100 0.629269890 0.543584330 C14 C 0.809377980 0.453308460 0.652712440 C15 C 0.861751880 0.557071730 0.557925190 C16 C 0.883469150 0.321083360 0.611659210 C17 C 1.039974860 0.254776290 0.634326970 C18 C 1.043086250 0.585895700 0.595720330 C19 C 0.975938450 0.514805430 0.609679120 C20 C 1.019976220 0.643673400 0.562471820 C21 C 1.069773110 0.777217460 0.514735190 C22 C 0.970503020 0.761436370 0.494043910 C23 C 0.963002900 -0.039809500 0.587438660 C24 C 1.062266550 -0.024028400 0.608135940 C25 C 0.731092680 0.566775340 0.791654160 C26 C 0.631823550 0.550983840 0.770962380 N1 N 0.638024480 0.519777860 0.732534110 N2 N 0.813564260 0.547686600 0.769125880 N3 N 0.909448680 0.688414220 0.510608030 N4 N 1.084997080 0.716312990 0.547195190 N5 N 0.903430200 0.046273270 0.585464440 N6 N 1.078968690 0.074185580 0.622054800 O1 O 0.947930040 0.809719130 0.465340130 O2 O 1.129895100 0.838660170 0.503273580 O3 O 0.939218700 -0.121875620 0.573920380 O4 O 1.121176280 -0.092949610 0.611865420 O5 O 0.736121320 0.593933720 0.825246460 O6 O 0.554147240 0.564975510 0.787316740 H1 H 0.750409010 0.407599790 0.595669890 H2 H 0.651253050 0.459204350 0.658004430 H3 H 0.972880410 0.510334270 0.725049160 H4 H 0.788684930 0.213972640 0.581850910 H5 H 1.059043300 0.456666600 0.660004940 H6 H 0.791804230 0.546515140 0.543086930 H7 H 1.110313840 0.265113330 0.648895880 H8 H 1.113440690 0.597637610 0.610123820 H9 H 0.838268040 0.034696250 0.571745320 H10 H 1.144677030 0.083416640 0.635621500 H11 H 1.150728180 0.727572280 0.560522750 H12 H 0.844303630 0.678861580 0.496654270 H13 H 0.572020280 0.509679310 0.719284100 H14 H 0.878436280 0.558409060 0.783156210 #END data_TH5_02086 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 10.9787 _cell_length_b 13.0048 _cell_length_c 14.3626 _cell_angle_alpha 59.2459 _cell_angle_beta 104.6244 _cell_angle_gamma 105.5106 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.661998350 0.984487450 0.670850930 C2 C 0.590272920 1.194060290 0.799903180 C3 C 0.899042120 0.978740160 0.676602450 C4 C 1.016662280 0.948982130 0.740350830 C5 C 0.647393130 1.016341930 0.821117850 C6 C 1.029840840 0.898388930 0.854373640 C7 C 0.577089720 1.244652130 0.685881310 C8 C 0.925414420 0.877504420 0.904766800 C9 C 0.572116000 0.864179080 0.723851980 C10 C 0.599290440 1.180388630 0.639453480 C11 C 0.686387270 0.890854870 0.881874850 C12 C 0.809673270 0.907147000 0.841233210 C13 C 0.409000990 0.695304770 0.731815660 C14 C 0.796470230 0.957829370 0.727004480 C15 C 0.484662220 0.805756390 0.670782320 C16 C 0.634189210 1.067026210 0.706889950 C17 C 0.625668420 1.079148790 0.867621670 C18 C 0.511021250 0.704523460 0.898943110 C19 C 0.585314470 0.813495970 0.838080760 C20 C 0.422172370 0.644715240 0.845837160 C21 C 0.254666710 0.468271370 0.859383530 C22 C 0.240234800 0.523692260 0.734477440 C23 C 0.517566260 1.430198020 0.658676600 C24 C 0.532019580 1.374780750 0.783585010 C25 C 1.257437310 0.886935650 0.873464070 C26 C 1.243003200 0.942367610 0.748555580 N1 N 1.123061610 0.968200970 0.693693200 N2 N 1.148591670 0.870197180 0.914570540 N3 N 0.319428580 0.632693780 0.682407000 N4 N 0.344940320 0.534696710 0.903283530 N5 N 0.541715510 1.359197310 0.621660900 N6 N 0.567242020 1.261189870 0.842536000 O1 O 0.164792680 0.474919790 0.685793610 O2 O 0.191264340 0.373317220 0.914761530 O3 O 0.487211900 1.528893350 0.597658280 O4 O 0.513722230 1.427312430 0.826631520 O5 O 1.357177820 0.860144260 0.931129930 O6 O 1.330721640 0.961770210 0.702154500 H1 H 0.651748540 1.023828850 0.582189730 H2 H 0.889852830 1.017860480 0.588398030 H3 H 0.936631290 0.838301720 0.993093310 H4 H 0.588826340 1.220372850 0.551090450 H5 H 0.696633560 0.851520990 0.970535100 H6 H 0.473715110 0.844141070 0.582553240 H7 H 0.635604860 1.040801520 0.955790170 H8 H 0.520465220 0.664585530 0.987244370 H9 H 0.531811880 1.396904730 0.539181780 H10 H 0.576388520 1.225831890 0.924735820 H11 H 0.353374760 0.497042040 0.985675030 H12 H 0.308829190 0.668111860 0.600119500 H13 H 1.115009680 1.004694690 0.611440190 H14 H 1.159570660 0.833607890 0.996997460 #END data_TH5_02087 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 17.9283 _cell_length_b 17.9283 _cell_length_c 42.7727 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.280601770 0.446583640 -0.071424810 C2 C 0.419072830 0.506626500 -0.149712700 C3 C 0.344307870 0.436343720 -0.016914790 C4 C 0.384853240 0.471817630 0.006819360 C5 C 0.349923130 0.536392470 -0.103162730 C6 C 0.405060230 0.546976890 0.003669860 C7 C 0.398864240 0.431468270 -0.146564120 C8 C 0.384745020 0.586740030 -0.023217430 C9 C 0.213367620 0.498356680 -0.074902170 C10 C 0.353873910 0.408822570 -0.121514120 C11 C 0.317999490 0.585682060 -0.077254050 C12 C 0.344731990 0.551297080 -0.046529690 C13 C 0.083874420 0.532369120 -0.078568840 C14 C 0.324487190 0.476002380 -0.043374210 C15 C 0.139065530 0.477634870 -0.075144350 C16 C 0.329679390 0.461098120 -0.100007960 C17 C 0.394311890 0.559221360 -0.127815170 C18 C 0.179499170 0.628029470 -0.081450070 C19 C 0.233610800 0.573651780 -0.078058540 C20 C 0.104080850 0.607527590 -0.081720550 C21 C -0.028450360 0.646104790 -0.085643830 C22 C -0.050585540 0.563771600 -0.082192410 C23 C 0.469183240 0.397271090 -0.194403720 C24 C 0.491327010 0.479603990 -0.197851320 C25 C 0.468249420 0.546174440 0.055256740 C26 C 0.446118520 0.463838650 0.058705730 N1 N 0.406245790 0.434423870 0.033957290 N2 N 0.445390780 0.580017020 0.027856230 N3 N 0.008191750 0.514506390 -0.078965160 N4 N 0.047334980 0.660099410 -0.085071690 N5 N 0.424759370 0.381067870 -0.168889880 N6 N 0.463900680 0.526660290 -0.174990680 O1 O -0.114929310 0.543923430 -0.082314000 O2 O -0.074353360 0.694850190 -0.088635220 O3 O 0.489385150 0.350336660 -0.212785350 O4 O 0.529984920 0.501261880 -0.219102960 O5 O 0.503180220 0.578654540 0.075179030 O6 O 0.462617850 0.427719550 0.081500080 H1 H 0.264889420 0.388141730 -0.068976710 H2 H 0.328941220 0.378143630 -0.014245270 H3 H 0.400666750 0.644901190 -0.025424460 H4 H 0.338550980 0.350504350 -0.119290650 H5 H 0.333714450 0.644122740 -0.079704360 H6 H 0.122827280 0.419610160 -0.072721460 H7 H 0.410271650 0.617266060 -0.130467870 H8 H 0.194545200 0.686366540 -0.083907170 H9 H 0.410620850 0.326597440 -0.166925000 H10 H 0.478953260 0.580738050 -0.177571580 H11 H 0.061067990 0.714599370 -0.087370400 H12 H -0.007258100 0.460456260 -0.076715870 H13 H 0.392063550 0.380117740 0.036562230 H14 H 0.460385640 0.634262880 0.025914480 #END data_TH5_02088 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 17.5676 _cell_length_b 17.5676 _cell_length_c 17.5676 _cell_angle_alpha 104.6862 _cell_angle_beta 104.6862 _cell_angle_gamma 104.6862 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.567573740 0.840866530 0.168816950 C2 C 0.470479790 0.600559530 -0.026401040 C3 C 0.462032300 0.916711450 0.193789420 C4 C 0.389787320 0.915030080 0.214451100 C5 C 0.493043350 0.689884070 0.111904480 C6 C 0.346818500 0.845853650 0.231308400 C7 C 0.513450660 0.669734310 -0.043257900 C8 C 0.376048170 0.778285330 0.227519120 C9 C 0.621470140 0.825570890 0.242714070 C10 C 0.546354280 0.749431710 0.018034210 C11 C 0.488050660 0.712839710 0.200014100 C12 C 0.447399740 0.780456220 0.207074600 C13 C 0.744668810 0.849528550 0.356735870 C14 C 0.490447160 0.849758480 0.190188490 C15 C 0.704033270 0.872041390 0.290812890 C16 C 0.536090140 0.759184350 0.095016650 C17 C 0.460367200 0.611006220 0.051766820 C18 C 0.618055810 0.733612610 0.324539940 C19 C 0.578424940 0.756267470 0.259600340 C20 C 0.701702580 0.780349060 0.373589950 C21 C 0.826677150 0.801811860 0.491914190 C22 C 0.873745710 0.877593220 0.473449340 C23 C 0.492219800 0.580894390 -0.186603780 C24 C 0.445139530 0.505116250 -0.168140240 C25 C 0.241035280 0.909885760 0.257081930 C26 C 0.288102320 0.985662940 0.238608820 N1 N 0.358471820 0.980843000 0.218940120 N2 N 0.275234260 0.846838540 0.251593590 N3 N 0.827808420 0.894225010 0.407125930 N4 N 0.744577130 0.760211840 0.439772670 N5 N 0.522028770 0.656446060 -0.121860770 N6 N 0.438795000 0.522444210 -0.089204350 O1 O 0.945804980 0.919383760 0.514282160 O2 O 0.859518530 0.780477420 0.548139210 O3 O 0.502227370 0.574412650 -0.253148370 O4 O 0.415914320 0.435503590 -0.219305620 O5 O 0.178582650 0.906111930 0.275064020 O6 O 0.264858190 1.045018180 0.241191850 H1 H 0.600985820 0.894654800 0.155707800 H2 H 0.494833080 0.970563190 0.180854330 H3 H 0.342321170 0.725035770 0.240678490 H4 H 0.579511920 0.802569430 0.004346920 H5 H 0.454638140 0.659047350 0.213117310 H6 H 0.737861240 0.925704540 0.278290780 H7 H 0.427001980 0.557044480 0.064179870 H8 H 0.585362740 0.680169790 0.338110720 H9 H 0.552913360 0.705807630 -0.134947400 H10 H 0.407612430 0.471900090 -0.077946540 H11 H 0.714365540 0.710416660 0.452701980 H12 H 0.859654420 0.944337240 0.395706620 H13 H 0.388826720 1.031224860 0.206915160 H14 H 0.243535730 0.797316360 0.263924730 #END data_TH5_02089 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 47.0784 _cell_length_b 20.7224 _cell_length_c 14.0263 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.467579050 0.709831000 0.678809930 C2 C 0.431839800 0.566377820 0.491984200 C3 C 0.505230450 0.788021620 0.607269920 C4 C 0.511643720 0.835239480 0.539076890 C5 C 0.435652040 0.674943500 0.551314220 C6 C 0.490827510 0.855326040 0.474068400 C7 C 0.452655040 0.546290370 0.556994030 C8 C 0.463576610 0.828214420 0.477183080 C9 C 0.441443340 0.738736780 0.727368930 C10 C 0.465006360 0.590969370 0.619478300 C11 C 0.429054010 0.747004700 0.558497340 C12 C 0.457427730 0.781637240 0.544715650 C13 C 0.411867290 0.773557480 0.857406240 C14 C 0.478281410 0.761515310 0.609842880 C15 C 0.437190310 0.745956280 0.824343950 C16 C 0.456505440 0.654820220 0.616440080 C17 C 0.423352660 0.631165770 0.489389000 C18 C 0.395535040 0.786143700 0.694262320 C19 C 0.420588900 0.758857640 0.662243390 C20 C 0.391050180 0.793639980 0.792398980 C21 C 0.359591480 0.830478640 0.923393520 C22 C 0.382395290 0.808476970 0.994606330 C23 C 0.449695070 0.433439420 0.498894610 C24 C 0.426894340 0.455445830 0.427671840 C25 C 0.524245040 0.932245330 0.398063410 C26 C 0.547049060 0.910237440 0.469272930 N1 N 0.538465090 0.863505780 0.533380790 N2 N 0.498141570 0.902415600 0.407449300 N3 N 0.406510140 0.781940700 0.954380290 N4 N 0.366183820 0.820841230 0.828451310 N5 N 0.460449770 0.481380770 0.557090980 N6 N 0.420126080 0.520291550 0.431164130 O1 O 0.379313960 0.814125320 1.079642150 O2 O 0.337514400 0.854467090 0.949100610 O3 O 0.457558030 0.378069170 0.503300290 O4 O 0.415763910 0.418411570 0.372731970 O5 O 0.528956760 0.972765060 0.338279960 O6 O 0.570760510 0.932416790 0.468810510 H1 H 0.483764810 0.694210640 0.729358840 H2 H 0.521497760 0.772813240 0.657269880 H3 H 0.447616650 0.844102220 0.426532590 H4 H 0.481102780 0.574919740 0.669527380 H5 H 0.412867920 0.762620120 0.507946290 H6 H 0.453168990 0.730570400 0.875265690 H7 H 0.407220710 0.646214840 0.438793200 H8 H 0.379284070 0.801849040 0.644538280 H9 H 0.475454930 0.466156110 0.603646980 H10 H 0.405069940 0.534080230 0.383823470 H11 H 0.350955720 0.835577120 0.782369640 H12 H 0.421346070 0.767664640 1.002186690 H13 H 0.553719660 0.849482100 0.579847350 H14 H 0.483331360 0.917408170 0.360033250 #END data_TH5_02090 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.4939 _cell_length_b 12.1144 _cell_length_c 35.2022 _cell_angle_alpha 90.0 _cell_angle_beta 102.84 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.148011120 0.838037720 0.376038270 C2 C -0.290179120 0.685213620 0.292703350 C3 C 0.304031420 1.010145280 0.353253590 C4 C 0.284896700 1.118117090 0.338635750 C5 C -0.168194690 0.828179920 0.338568480 C6 C 0.113312180 1.169852650 0.331195090 C7 C -0.118598650 0.633475620 0.300144710 C8 C -0.039317610 1.113669460 0.338363340 C9 C 0.069169230 0.848349560 0.412373940 C10 C 0.028873250 0.679644980 0.326998730 C11 C -0.169544560 0.933784380 0.362267460 C12 C -0.019217780 1.007121910 0.352789850 C13 C 0.058726820 0.828475280 0.479834930 C14 C 0.152677670 0.955293660 0.360244700 C15 C 0.149796220 0.812628100 0.449539250 C16 C 0.003697260 0.776350070 0.346022650 C17 C -0.314476250 0.783175950 0.312108460 C18 C -0.193557120 0.916140830 0.434650120 C19 C -0.102728950 0.900175010 0.404919770 C20 C -0.112862700 0.880203550 0.472394080 C21 C -0.131647340 0.862150510 0.541582940 C22 C 0.056318670 0.805480830 0.549733770 C23 C -0.236318410 0.483673250 0.253222300 C24 C -0.424276560 0.540356370 0.245067770 C25 C 0.241559880 1.340096720 0.308561700 C26 C 0.429521250 1.283418970 0.316709750 N1 N 0.432970060 1.177093200 0.331073650 N2 N 0.100587710 1.277311790 0.316659360 N3 N 0.133869850 0.794052040 0.517815290 N4 N -0.198528280 0.894253760 0.503400850 N5 N -0.100648410 0.536162530 0.280178220 N6 N -0.433026460 0.636380390 0.265765830 O1 O 0.130237670 0.773396670 0.581844990 O2 O -0.214309020 0.877295830 0.566904880 O3 O -0.210017370 0.399218260 0.237101280 O4 O -0.554562500 0.503133340 0.222149530 O5 O 0.219587480 1.432972040 0.295958030 O6 O 0.564142850 1.329069810 0.310890750 H1 H 0.281428090 0.797806880 0.381823730 H2 H 0.437466360 0.970847000 0.358915220 H3 H -0.171532900 1.154467470 0.332503190 H4 H 0.161134800 0.638937490 0.332546830 H5 H -0.302967360 0.974008360 0.356480170 H6 H 0.282578100 0.772492950 0.455609870 H7 H -0.447864120 0.822565610 0.306137880 H8 H -0.326435010 0.956091010 0.429200450 H9 H 0.022445840 0.497852300 0.285249700 H10 H -0.557736930 0.672799350 0.260087980 H11 H -0.322503110 0.931481290 0.498475240 H12 H 0.257705960 0.756557800 0.523635100 H13 H 0.557748400 1.140806220 0.336297980 H14 H -0.022441600 1.315750400 0.311141560 #END data_TH5_02091 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 15.4167 _cell_length_b 7.1958 _cell_length_c 54.6098 _cell_angle_alpha 90.0 _cell_angle_beta 152.0473 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.996777410 0.402030790 0.425316450 C2 C 0.802777030 -0.017363080 0.426959690 C3 C 1.345534850 0.491078720 0.514280700 C4 C 1.530010060 0.433081090 0.558267660 C5 C 0.961828540 0.079945000 0.430115050 C6 C 1.570743380 0.247256650 0.562917330 C7 C 0.762037510 0.168458470 0.422308180 C8 C 1.427044590 0.119234770 0.523585760 C9 C 0.916625110 0.339555280 0.380767390 C10 C 0.821830690 0.310621580 0.421570340 C11 C 1.072161510 0.058121360 0.433921430 C12 C 1.245363600 0.177651160 0.480304100 C13 C 0.750161450 0.367391630 0.301288350 C14 C 1.204556660 0.363812350 0.475645550 C15 C 0.813733700 0.446279460 0.339040480 C16 C 0.921019500 0.266102940 0.425456420 C17 C 0.903350480 -0.061224890 0.430877270 C18 C 0.895222860 0.074435300 0.348340670 C19 C 0.957425690 0.153392610 0.385424130 C20 C 0.790882730 0.181564460 0.305935640 C21 C 0.621222670 0.201566430 0.224232480 C22 C 0.576608620 0.405130200 0.219140580 C23 C 0.596147120 0.076848590 0.418826260 C24 C 0.640790920 -0.126713330 0.423926710 C25 C 1.908120910 0.309948750 0.648307540 C26 C 1.863498930 0.513509120 0.643215920 N1 N 1.677298410 0.555648550 0.598331450 N2 N 1.756205510 0.195681290 0.607339190 N3 N 0.645955240 0.468783120 0.258473950 N4 N 0.724832690 0.108805530 0.267475480 N5 N 0.661649630 0.205691120 0.418517940 N6 N 0.740553120 -0.154270830 0.427523850 O1 O 0.487158580 0.501844190 0.183189610 O2 O 0.568969250 0.128700010 0.192528760 O3 O 0.509835060 0.120154110 0.415348980 O4 O 0.591692990 -0.252998870 0.424705300 O5 O 2.065214700 0.254688900 0.685602740 O6 O 1.983416700 0.627838920 0.676271640 H1 H 0.965099970 0.546521120 0.421700210 H2 H 1.315500670 0.635247300 0.511060850 H3 H 1.460076000 -0.024293810 0.527566280 H4 H 0.789566590 0.454019840 0.417956850 H5 H 1.103830600 -0.086373420 0.437537100 H6 H 0.781444370 0.590259150 0.335077040 H7 H 0.934147350 -0.205521800 0.434461160 H8 H 0.925976930 -0.069287450 0.351571950 H9 H 0.631170710 0.339234060 0.415135660 H10 H 0.768926470 -0.289103320 0.430863710 H11 H 0.753142770 -0.025198320 0.270305860 H12 H 0.615433690 0.603156650 0.254589120 H13 H 1.650041010 0.690292110 0.595525210 H14 H 1.787779850 0.061951090 0.611245990 #END data_TH5_02092 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.662 _cell_length_b 16.2819 _cell_length_c 21.1921 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.331823320 0.249818810 0.448542800 C2 C 0.530231340 0.394149050 0.516657300 C3 C 0.249554820 0.308446150 0.354355340 C4 C 0.249293440 0.335264720 0.291527240 C5 C 0.469109240 0.302214350 0.441923810 C6 C 0.320442650 0.334260320 0.256232900 C7 C 0.459084140 0.395151630 0.551952920 C8 C 0.391927890 0.306438790 0.283730290 C9 C 0.367862600 0.163868380 0.442276390 C10 C 0.392618760 0.349299270 0.531951950 C11 C 0.463500990 0.247960410 0.383223630 C12 C 0.391651430 0.280081690 0.345768440 C13 C 0.377912000 0.017765160 0.457144200 C14 C 0.320373260 0.281086360 0.381126150 C15 C 0.337265060 0.091938440 0.467295290 C16 C 0.397832680 0.303220190 0.477282290 C17 C 0.534991540 0.347291690 0.461323010 C18 C 0.479640910 0.089928550 0.396676660 C19 C 0.439142210 0.162862090 0.406920210 C20 C 0.449063910 0.016760890 0.421853850 C21 C 0.462747430 -0.133885090 0.435521130 C22 C 0.384805100 -0.132784500 0.474182110 C23 C 0.518763960 0.489949090 0.630646650 C24 C 0.596701650 0.488856830 0.591978060 C25 C 0.250509770 0.390082570 0.162230360 C26 C 0.172569880 0.391188990 0.200895620 N1 N 0.179583470 0.363443900 0.262274620 N2 N 0.317409050 0.361499810 0.193904800 N3 N 0.349676980 -0.056461030 0.481297930 N4 N 0.487510680 -0.058405780 0.412937190 N5 N 0.457029840 0.442625160 0.606683880 N6 N 0.594853690 0.440677360 0.538314710 O1 O 0.356587960 -0.194510960 0.496627770 O2 O 0.499456760 -0.196530220 0.425748610 O3 O 0.512346040 0.529519240 0.678556740 O4 O 0.655212320 0.527524780 0.607667900 O5 O 0.252703390 0.412713200 0.108009770 O6 O 0.109830550 0.414749320 0.178890530 H1 H 0.276500890 0.250600070 0.475988130 H2 H 0.194149850 0.309470560 0.381264000 H3 H 0.446677390 0.305912500 0.255996450 H4 H 0.337823770 0.350501220 0.559617740 H5 H 0.518826350 0.247182740 0.355781890 H6 H 0.282231580 0.092043240 0.494682520 H7 H 0.590350790 0.346936350 0.434346030 H8 H 0.534766970 0.088478950 0.369427430 H9 H 0.406057900 0.443954500 0.632667950 H10 H 0.646635340 0.440563190 0.513319230 H11 H 0.538956000 -0.060100190 0.387549000 H12 H 0.298365220 -0.056703170 0.506885040 H13 H 0.127735420 0.364540130 0.287171000 H14 H 0.368316550 0.361136810 0.167824000 #END data_TH5_02093 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.6124 _cell_length_b 13.0361 _cell_length_c 15.5746 _cell_angle_alpha 90.0 _cell_angle_beta 106.0615 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.188077490 0.045521160 0.033109830 C2 C 0.131270110 -0.054194640 -0.240135520 C3 C 0.260756850 -0.088015070 0.157525300 C4 C 0.336154690 -0.154645690 0.196150660 C5 C 0.236854140 0.001401840 -0.100362500 C6 C 0.413656720 -0.162743690 0.159941760 C7 C 0.053767790 -0.046093520 -0.203928770 C8 C 0.415840530 -0.104222050 0.085068210 C9 C 0.240225930 0.147278210 0.033676610 C10 C 0.068178450 -0.014004100 -0.115310110 C11 C 0.331511050 0.030534000 -0.033903820 C12 C 0.341125930 -0.038653530 0.047361460 C13 C 0.273171830 0.326984630 0.060849790 C14 C 0.263484730 -0.030539380 0.083636930 C15 C 0.217804920 0.240418200 0.065256250 C16 C 0.159212210 0.009515290 -0.064089400 C17 C 0.223267310 -0.030213090 -0.187763980 C18 C 0.372881960 0.224218150 -0.007207320 C19 C 0.317866190 0.139167040 -0.002600780 C20 C 0.350669590 0.318889120 0.024635470 C21 C 0.388262750 0.503742060 0.050959250 C22 C 0.303365180 0.512611090 0.090627530 C23 C -0.058696970 -0.103000460 -0.346316460 C24 C 0.026206100 -0.111884190 -0.385977660 C25 C 0.492176800 -0.291071920 0.274207640 C26 C 0.407272550 -0.282206850 0.313868680 N1 N 0.336952620 -0.214307260 0.270652170 N2 N 0.487083870 -0.229995960 0.200510110 N3 N 0.253666700 0.422658950 0.091728430 N4 N 0.403789360 0.406977340 0.021572570 N5 N -0.036493440 -0.070727070 -0.258442280 N6 N 0.113637440 -0.086411320 -0.328582110 O1 O 0.281994210 0.592796110 0.118731270 O2 O 0.437630540 0.576533740 0.046029600 O3 O -0.138976620 -0.122944780 -0.389305740 O4 O 0.016663380 -0.139241810 -0.462005940 O5 O 0.558427100 -0.347615390 0.305566210 O6 O 0.402781320 -0.331372330 0.378264800 H1 H 0.127812540 0.051818620 0.061262620 H2 H 0.201097730 -0.082315100 0.186074570 H3 H 0.476168870 -0.111064150 0.057556190 H4 H 0.007697190 -0.007992520 -0.087925160 H5 H 0.391771180 0.024234830 -0.062063060 H6 H 0.157964420 0.247512350 0.093415380 H7 H 0.282775990 -0.036736100 -0.216437780 H8 H 0.433024200 0.218778760 -0.035117280 H9 H -0.093159420 -0.065240360 -0.233222360 H10 H 0.168907550 -0.092632160 -0.355651690 H11 H 0.459973930 0.402321650 -0.004394660 H12 H 0.197916490 0.429697690 0.118054120 H13 H 0.281460390 -0.209293690 0.297537460 H14 H 0.543530630 -0.236670020 0.175107470 #END data_TH5_02094 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.4825 _cell_length_b 7.5279 _cell_length_c 51.9799 _cell_angle_alpha 90.0 _cell_angle_beta 150.5805 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.297887040 0.478541080 0.183906710 C2 C 0.361589620 -0.007064950 0.176732260 C3 C 0.136574840 0.602493110 0.096425580 C4 C 0.044760210 0.574864380 0.052874300 C5 C 0.293538890 0.155693310 0.176635980 C6 C 0.013805690 0.415357590 0.047747010 C7 C 0.392546930 0.152438830 0.181861380 C8 C 0.074633100 0.283310980 0.086164730 C9 C 0.333546680 0.445562100 0.229260240 C10 C 0.373740910 0.314418920 0.184380980 C11 C 0.240599750 0.183337670 0.174417760 C12 C 0.165137060 0.311669900 0.129021580 C13 C 0.416899890 0.504721720 0.310459200 C14 C 0.196147600 0.471466520 0.134158650 C15 C 0.390347260 0.554655430 0.272078690 C16 C 0.324550210 0.315486020 0.181773070 C17 C 0.311794240 -0.004763390 0.174118320 C18 C 0.328415350 0.235470110 0.261822620 C19 C 0.302539100 0.285763630 0.224124960 C20 C 0.385950930 0.345209960 0.305334200 C21 C 0.470411380 0.398734110 0.388787990 C22 C 0.504317200 0.573469330 0.394403150 C23 C 0.464158560 -0.007868130 0.182212440 C24 C 0.430238560 -0.182599510 0.176588750 C25 C -0.143691400 0.514451420 -0.036287090 C26 C -0.109782110 0.689179260 -0.030672370 N1 N -0.018120960 0.702533690 0.013718320 N2 N -0.078084630 0.393546760 0.003785330 N3 N 0.474031370 0.609784820 0.354376990 N4 N 0.414081160 0.300782880 0.344450010 N5 N 0.441830100 0.143889150 0.184311170 N6 N 0.381868540 -0.165091980 0.174380070 O1 O 0.553929460 0.671496800 0.431304320 O2 O 0.491763640 0.351204040 0.421006220 O3 O 0.507257030 -0.004419640 0.184605490 O4 O 0.445067780 -0.324722280 0.174290050 O5 O -0.222240970 0.485705490 -0.073231250 O6 O -0.160081110 0.805998290 -0.062941400 H1 H 0.321958380 0.602566690 0.187894290 H2 H 0.159840380 0.726447070 0.100021390 H3 H 0.049973500 0.160311540 0.081820620 H4 H 0.398016140 0.437142810 0.188350090 H5 H 0.216532050 0.059304680 0.170430590 H6 H 0.414689060 0.678408180 0.276419850 H7 H 0.288146740 -0.128988930 0.170150620 H8 H 0.304842270 0.112261940 0.258229430 H9 H 0.464639050 0.257994120 0.188018100 H10 H 0.359960390 -0.281351930 0.170675090 H11 H 0.392281180 0.185991360 0.341286130 H12 H 0.496938630 0.725360110 0.358618100 H13 H 0.003228210 0.818393740 0.016878090 H14 H -0.101442440 0.279046540 -0.000457550 #END data_TH5_02095 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 42.3784 _cell_length_b 23.1198 _cell_length_c 13.1032 _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 0.440341530 0.293719500 0.588693200 C2 C 0.448408830 0.315011100 0.914056810 C3 C 0.473072820 0.363100820 0.473528530 C4 C 0.502888350 0.383840230 0.445277200 C5 C 0.467772110 0.282050540 0.751588110 C6 C 0.530055770 0.362131190 0.492794590 C7 C 0.421241040 0.336718280 0.866541330 C8 C 0.527436010 0.319661470 0.568614960 C9 C 0.444362310 0.228532600 0.574165000 C10 C 0.417394010 0.330975260 0.760813470 C11 C 0.490620560 0.253542240 0.676635780 C12 C 0.497917460 0.299435330 0.596037870 C13 C 0.431552130 0.132890630 0.514951910 C14 C 0.470700970 0.321182780 0.548433100 C15 C 0.424426640 0.191973250 0.521046310 C16 C 0.440555610 0.303798160 0.703986130 C17 C 0.471758890 0.287536110 0.855896850 C18 C 0.478787220 0.148531030 0.616138550 C19 C 0.471578220 0.206783560 0.621771380 C20 C 0.458718180 0.111180540 0.562474820 C21 C 0.446787330 0.011581570 0.503654310 C22 C 0.417027470 0.035363710 0.451598110 C23 C 0.400006860 0.371698070 1.031791140 C24 C 0.429769860 0.347923130 1.083842020 C25 C 0.564504600 0.425713820 0.388709160 C26 C 0.534743500 0.449498540 0.336661510 N1 N 0.506602080 0.426061640 0.370257970 N2 N 0.559229090 0.384009290 0.462306450 N3 N 0.412260920 0.094175250 0.462388320 N4 N 0.464885070 0.052119270 0.554450810 N5 N 0.398623910 0.363731690 0.927364980 N6 N 0.451250150 0.321677540 1.019410120 O1 O 0.399168310 0.004570900 0.404692850 O2 O 0.453724250 -0.039022270 0.500102150 O3 O 0.379374470 0.395611190 1.079280570 O4 O 0.433935690 0.352034970 1.174694270 O5 O 0.590590520 0.442499660 0.366496290 O6 O 0.536034110 0.486104600 0.271093160 H1 H 0.419216450 0.310599530 0.551747360 H2 H 0.452190480 0.380193050 0.436267750 H3 H 0.548614600 0.303146050 0.604924390 H4 H 0.396274480 0.347932630 0.724779350 H5 H 0.511744660 0.236663270 0.713588980 H6 H 0.403338020 0.208339050 0.483985560 H7 H 0.492700050 0.270881790 0.893428950 H8 H 0.499757410 0.131284800 0.652655170 H9 H 0.378876440 0.379622840 0.894128240 H10 H 0.470741620 0.306221400 1.054796680 H11 H 0.484418340 0.035808200 0.588371660 H12 H 0.392557090 0.109218370 0.427684250 H13 H 0.487196520 0.442160230 0.335271150 H14 H 0.579060880 0.368749950 0.495937950 #END data_TH5_02096 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 18.0937 _cell_length_b 15.2242 _cell_length_c 19.3711 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.250072170 0.122644850 0.210769850 C2 C 0.067406520 -0.049849910 0.167128490 C3 C 0.250089230 0.203415600 0.329190410 C4 C 0.250032430 0.196716040 0.401334670 C5 C 0.182534280 -0.015600190 0.223084980 C6 C 0.249934800 0.113868710 0.432914650 C7 C 0.067504820 0.032995190 0.135546570 C8 C 0.249891590 0.037634590 0.392383490 C9 C 0.317418410 0.067203140 0.191497940 C10 C 0.125604240 0.091771480 0.147940720 C11 C 0.249890780 -0.030682580 0.269214860 C12 C 0.249945020 0.044843550 0.321214450 C13 C 0.432531600 0.032481820 0.135691520 C14 C 0.250044330 0.127840660 0.289577420 C15 C 0.374536380 0.091418890 0.148040790 C16 C 0.182632020 0.067395550 0.191447390 C17 C 0.125408220 -0.074009990 0.211137780 C18 C 0.374338030 -0.074364320 0.211226400 C19 C 0.317319640 -0.015795490 0.223132850 C20 C 0.432431940 -0.050367620 0.167267250 C21 C 0.551085890 -0.090030580 0.111228330 C22 C 0.551193690 0.000726240 0.076636510 C23 C -0.051154350 0.001560930 0.076377160 C24 C -0.051265540 -0.089190840 0.110979380 C25 C 0.249895380 0.180986910 0.549589570 C26 C 0.249996340 0.271742980 0.514994770 N1 N 0.250063860 0.270787570 0.443660390 N2 N 0.249873430 0.110301480 0.504835410 N3 N 0.491431560 0.053589530 0.092349690 N4 N 0.491236910 -0.106903650 0.153514660 N5 N 0.008688830 0.054264490 0.092154330 N6 N 0.008501610 -0.106220340 0.153327780 O1 O 0.600233920 0.023784700 0.038462790 O2 O 0.600042590 -0.142575990 0.101883050 O3 O -0.100101110 0.024748180 0.038147050 O4 O -0.100309270 -0.141607090 0.101584200 O5 O 0.249817740 0.172527540 0.611554950 O6 O 0.249995140 0.338895930 0.548137900 H1 H 0.250147110 0.187063640 0.186212640 H2 H 0.250167160 0.267865500 0.305258430 H3 H 0.249814430 -0.026180250 0.417344560 H4 H 0.125148620 0.155745970 0.123236940 H5 H 0.249811000 -0.095103160 0.293769150 H6 H 0.375143470 0.155394000 0.123340630 H7 H 0.124803170 -0.138301260 0.235325540 H8 H 0.374790070 -0.138658910 0.235411700 H9 H 0.007999770 0.113861300 0.068975340 H10 H 0.007668330 -0.166271640 0.175766240 H11 H 0.491929920 -0.166960120 0.175949070 H12 H 0.492263600 0.113185730 0.069173640 H13 H 0.250122870 0.331071200 0.421596100 H14 H 0.249800190 0.050932440 0.528381720 #END data_TH5_02097 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 13.6724 _cell_length_b 30.1516 _cell_length_c 14.9036 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.215845990 0.174414750 0.002710630 C2 C 0.362731340 0.067768510 -0.134174060 C3 C 0.102662660 0.225493900 -0.092360170 C4 C 0.020445170 0.229054260 -0.148027560 C5 C 0.220607840 0.100993370 -0.066854740 C6 C -0.034521710 0.191222650 -0.169153670 C7 C 0.417699330 0.105598900 -0.113045690 C8 C -0.007326860 0.149791040 -0.134636840 C9 C 0.172879110 0.151703890 0.085506440 C10 C 0.373574210 0.141305580 -0.068518010 C11 C 0.114118970 0.104398780 -0.036388070 C12 C 0.073924130 0.146574220 -0.079749360 C13 C 0.139303330 0.140298670 0.242252300 C14 C 0.128989190 0.184474380 -0.058583600 C15 C 0.183718470 0.164968180 0.173778680 C16 C 0.275674380 0.138892660 -0.045690000 C17 C 0.263578920 0.065603020 -0.110796150 C18 C 0.073737350 0.089263440 0.131507200 C19 C 0.117815660 0.113802820 0.064342930 C20 C 0.084342270 0.102465410 0.221127580 C21 C 0.047151860 0.088941650 0.381705640 C22 C 0.107362300 0.130385460 0.404847110 C23 C 0.566776340 0.073117670 -0.181430840 C24 C 0.506558050 0.031677020 -0.204583880 C25 C -0.148961750 0.235402040 -0.262361280 C26 C -0.088742930 0.276844550 -0.239224130 N1 N -0.009262290 0.269589810 -0.183856460 N2 N -0.115739830 0.196304950 -0.224782190 N3 N 0.147915860 0.152212810 0.332298950 N4 N 0.041451100 0.078923090 0.291377200 N5 N 0.516093750 0.106320570 -0.137574580 N6 N 0.409615840 0.033036480 -0.178495990 O1 O 0.118172980 0.142809180 0.481209780 O2 O 0.007786580 0.066842860 0.438787320 O3 O 0.652336420 0.076220550 -0.200429650 O4 O 0.541945260 0.000256900 -0.242881830 O5 O -0.220201410 0.237124220 -0.310090490 O6 O -0.109806160 0.313093290 -0.267684380 H1 H 0.258588870 0.203830840 0.019137960 H2 H 0.144711610 0.254985130 -0.076415590 H3 H -0.050375760 0.120710810 -0.151404220 H4 H 0.416779400 0.170437980 -0.052475270 H5 H 0.071382630 0.074981070 -0.052817780 H6 H 0.226110100 0.194202940 0.190853250 H7 H 0.221683370 0.036163870 -0.127458670 H8 H 0.031038370 0.059923590 0.115875890 H9 H 0.556729310 0.133418380 -0.122758910 H10 H 0.370859910 0.005498470 -0.194201280 H11 H 0.001535590 0.051528250 0.277161260 H12 H 0.187389050 0.179456200 0.348593310 H13 H 0.029720530 0.297203820 -0.169204500 H14 H -0.156151020 0.169281380 -0.240634030 #END data_TH5_02098 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 22.0069 _cell_length_b 13.2307 _cell_length_c 22.207 _cell_angle_alpha 91.7003 _cell_angle_beta 73.1442 _cell_angle_gamma 152.7471 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.287231740 0.741653360 0.136369570 C2 C -0.183032950 -0.004366780 0.335790800 C3 C 0.373384000 1.055691470 0.102636720 C4 C 0.404528260 1.195404340 0.122799660 C5 C 0.098451070 0.454918070 0.270311070 C6 C 0.387704120 1.182858480 0.189812340 C7 C -0.166209110 0.008174970 0.268779020 C8 C 0.339713430 1.030580830 0.236733030 C9 C 0.398902600 0.835633800 0.141988620 C10 C -0.015847880 0.246046310 0.202189100 C11 C 0.256092990 0.718430880 0.260391640 C12 C 0.309212150 0.893301230 0.216407240 C13 C 0.601833640 1.005216540 0.103062400 C14 C 0.326069910 0.905873970 0.149272730 C15 C 0.507922980 0.925984810 0.089179760 C16 C 0.115304760 0.467484140 0.203178150 C17 C -0.049513400 0.220947630 0.336285870 C18 C 0.474246540 0.900855000 0.223276430 C19 C 0.382044400 0.823056810 0.209123550 C20 C 0.585002400 0.992654550 0.170076650 C21 C 0.793401830 1.166894420 0.133085890 C22 C 0.811835480 1.180646760 0.059675730 C23 C -0.455562520 -0.464671160 0.333137380 C24 C -0.473996530 -0.478407050 0.406547630 C25 C 0.467742490 1.480651500 0.165670830 C26 C 0.486160040 1.494378390 0.092263680 N1 N 0.452515010 1.349293200 0.077837670 N2 N 0.419921840 1.324987550 0.207650720 N3 N 0.713479480 1.097810420 0.051728690 N4 N 0.680870030 1.073466330 0.181546690 N5 N -0.302249340 -0.220773930 0.270888670 N6 N -0.334835990 -0.245072830 0.400699000 O1 O 0.905893660 1.258560000 0.012502850 O2 O 0.872122990 1.233393230 0.147066190 O3 O -0.567687660 -0.654445230 0.330451970 O4 O -0.601483800 -0.679618840 0.465022610 O5 O 0.493406110 1.598085340 0.184970550 O6 O 0.527151900 1.623227670 0.050408620 H1 H 0.300310600 0.751402090 0.084263210 H2 H 0.386773920 1.066742540 0.050638630 H3 H 0.327048140 1.022198990 0.288486350 H4 H -0.004122710 0.253640240 0.150616520 H5 H 0.243001870 0.708661330 0.312500890 H6 H 0.521886480 0.936489850 0.037123850 H7 H -0.063832590 0.209120170 0.388462520 H8 H 0.462149470 0.891907340 0.274973920 H9 H -0.291960970 -0.214757840 0.222930490 H10 H -0.348847350 -0.257164800 0.449524060 H11 H 0.670066790 1.065531130 0.229680040 H12 H 0.726970050 1.107987440 0.003079320 H13 H 0.465160390 1.360241010 0.029275070 H14 H 0.408287750 1.317841910 0.255867770 #END data_TH5_02099 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 13.0517 _cell_length_b 17.25 _cell_length_c 34.4795 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.933733140 0.452148920 0.396144220 C2 C 1.026172650 0.219969400 0.366590670 C3 C 1.048203540 0.528315080 0.444812490 C4 C 1.144904170 0.559176360 0.453373060 C5 C 1.040647280 0.358606680 0.361473960 C6 C 1.225766400 0.550492030 0.426969470 C7 C 0.945308730 0.228652840 0.392992960 C8 C 1.210013390 0.510935400 0.391978380 C9 C 0.911204540 0.488728270 0.356674340 C10 C 0.912096420 0.302908830 0.403641360 C11 C 1.083385960 0.436075630 0.347278570 C12 C 1.114331780 0.480655060 0.383760620 C13 C 0.814146170 0.557492750 0.308365310 C14 C 1.033322850 0.489356470 0.410211600 C15 C 0.822652130 0.527162980 0.345928300 C16 C 0.959638870 0.367306040 0.387924680 C17 C 1.073911050 0.285532270 0.350807310 C18 C 0.984453600 0.509778640 0.293092370 C19 C 0.992211220 0.480025960 0.330222340 C20 C 0.895004640 0.548804070 0.281960760 C21 C 0.798749730 0.619285120 0.230931360 C22 C 0.710171270 0.628800750 0.259855980 C23 C 0.926588720 0.086153800 0.399496270 C24 C 1.015179460 0.076641240 0.370575940 C25 C 1.344574420 0.622034140 0.470228990 C26 C 1.255994930 0.631542040 0.499154460 N1 N 1.164028060 0.598938660 0.487826020 N2 N 1.320669880 0.582115000 0.436679220 N3 N 0.726598310 0.596724930 0.296051400 N4 N 0.883232020 0.579890930 0.244901360 N5 N 0.900056100 0.161836070 0.407968190 N6 N 1.056694090 0.145014960 0.356820890 O1 O 0.631932540 0.662036050 0.251353180 O2 O 0.794313700 0.644604730 0.198333660 O3 O 0.883540690 0.031105620 0.413704650 O4 O 1.045947200 0.013668280 0.360693650 O5 O 1.428945350 0.647766190 0.476567250 O6 O 1.266569660 0.665188560 0.529593390 H1 H 0.870855830 0.458899790 0.416674540 H2 H 0.986120040 0.535361220 0.465449850 H3 H 1.273123640 0.504533190 0.371738570 H4 H 0.849434580 0.308992000 0.424104210 H5 H 1.146262120 0.429318560 0.326748260 H6 H 0.759611550 0.534205560 0.366146060 H7 H 1.136439470 0.278171240 0.330391070 H8 H 1.046599350 0.503368080 0.272429920 H9 H 0.841562940 0.167189340 0.427066580 H10 H 1.114995830 0.137827770 0.337789450 H11 H 0.940980740 0.574075780 0.225514210 H12 H 0.667560880 0.603449980 0.314798080 H13 H 1.106378190 0.605662450 0.507181760 H14 H 1.379803890 0.576304760 0.417899590 #END data_TH5_02100 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.2299 _cell_length_b 27.446 _cell_length_c 14.5257 _cell_angle_alpha 90.0 _cell_angle_beta 93.8653 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.431933430 0.420373680 0.284846190 C2 C 0.345672500 0.430333890 -0.010718230 C3 C 0.336684070 0.495081380 0.381365500 C4 C 0.195277050 0.526580910 0.405465880 C5 C 0.237099400 0.418430580 0.140590060 C6 C 0.014182310 0.520328040 0.366434470 C7 C 0.526767130 0.436585040 0.028311670 C8 C -0.025693440 0.482570140 0.303259940 C9 C 0.350557870 0.370552010 0.306190750 C10 C 0.562748610 0.433716240 0.124160590 C11 C 0.096779050 0.408801280 0.212608910 C12 C 0.114698550 0.451648130 0.279854610 C13 C 0.342708460 0.289963520 0.370904830 C14 C 0.296119870 0.457911720 0.318957990 C15 C 0.437222770 0.333726770 0.357792920 C16 C 0.418520490 0.424694190 0.179690920 C17 C 0.200362370 0.421206040 0.046057810 C18 C 0.074855980 0.321211810 0.279682370 C19 C 0.169137870 0.364286850 0.267086080 C20 C 0.161619320 0.283708980 0.331868540 C21 C 0.145045230 0.200350900 0.396755380 C22 C 0.343423090 0.207201830 0.439515170 C23 C 0.647165220 0.449136580 -0.125829690 C24 C 0.448777620 0.442293060 -0.168585460 C25 C -0.098227970 0.590827250 0.453757170 C26 C 0.100157670 0.597679370 0.496508900 N1 N 0.228662590 0.564625240 0.467993550 N2 N -0.122141850 0.552513360 0.392383570 N3 N 0.423632580 0.251695230 0.422300330 N4 N 0.072838040 0.239578620 0.346678040 N5 N 0.667048300 0.445597420 -0.030778140 N6 N 0.316247060 0.433483830 -0.106384950 O1 O 0.422785710 0.175757570 0.484886100 O2 O 0.059126260 0.163202590 0.406516430 O3 O 0.775954550 0.457040780 -0.172436170 O4 O 0.412280830 0.444501700 -0.250811670 O5 O -0.223705280 0.617214690 0.472754140 O6 O 0.139966800 0.629778670 0.551116760 H1 H 0.572749410 0.425235210 0.315193820 H2 H 0.476405870 0.500236890 0.411980500 H3 H -0.166342990 0.478046800 0.273442870 H4 H 0.703434780 0.438611830 0.153677090 H5 H -0.044031850 0.403939910 0.182254470 H6 H 0.577370420 0.338197490 0.388309390 H7 H 0.060675570 0.416419590 0.015146340 H8 H -0.065361350 0.315998960 0.249760750 H9 H 0.798542030 0.450188110 -0.003594930 H10 H 0.186187760 0.429049850 -0.135570140 H11 H -0.057986890 0.234528670 0.318921630 H12 H 0.554357310 0.255676390 0.450913020 H13 H 0.358775050 0.569600430 0.496742260 H14 H -0.253582680 0.548454760 0.364769590 #END data_TH5_02101 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 27.1835 _cell_length_b 15.8882 _cell_length_c 16.5079 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.113679110 0.690338870 0.380843470 C2 C 0.049138940 0.565490350 0.175219380 C3 C 0.203047230 0.746857230 0.365250310 C4 C 0.235506610 0.800197010 0.323867200 C5 C 0.074356790 0.689595230 0.247612690 C6 C 0.218285340 0.850592150 0.260193940 C7 C 0.066358310 0.515095140 0.238892870 C8 C 0.168587130 0.847698300 0.237835680 C9 C 0.073444540 0.751692620 0.407263420 C10 C 0.087702210 0.552424820 0.307295420 C11 C 0.081807030 0.783605170 0.263001810 C12 C 0.136802910 0.794873860 0.278999170 C13 C 0.017174080 0.819995740 0.498507760 C14 C 0.154055130 0.744388870 0.342788600 C15 C 0.054160350 0.760355260 0.484339260 C16 C 0.091608410 0.639109010 0.311400520 C17 C 0.053243640 0.653270200 0.179879600 C18 C 0.019695830 0.861191170 0.356926750 C19 C 0.056190600 0.802177050 0.343474620 C20 C -0.000049830 0.870386880 0.434834060 C21 C -0.058853300 0.943156300 0.525907190 C22 C -0.039986470 0.887952840 0.595658380 C23 C 0.041160050 0.384811840 0.167258900 C24 C 0.022300750 0.440018130 0.097502760 C25 C 0.301440920 0.910457550 0.237694280 C26 C 0.320306910 0.855246500 0.307441700 N1 N 0.285228390 0.805086060 0.344052130 N2 N 0.251868940 0.902707290 0.220707500 N3 N -0.003516240 0.831281420 0.575022950 N4 N -0.036882810 0.928894390 0.451676510 N5 N 0.061525860 0.428053490 0.231685580 N6 N 0.028165720 0.525675850 0.108344780 O1 O -0.056070860 0.894010290 0.663573680 O2 O -0.090649400 0.995214220 0.535715290 O3 O 0.038266540 0.309013110 0.165487710 O4 O 0.003700620 0.410213110 0.037611600 O5 O 0.328260260 0.957165070 0.200589010 O6 O 0.362845240 0.855949200 0.328440210 H1 H 0.127068930 0.651151470 0.430353540 H2 H 0.216752950 0.708104750 0.414455000 H3 H 0.155631630 0.886965120 0.188457870 H4 H 0.100917240 0.512841500 0.356250850 H5 H 0.068415740 0.822787060 0.213488770 H6 H 0.067234560 0.721661150 0.534050070 H7 H 0.039795570 0.691710200 0.130256770 H8 H 0.006103210 0.900512710 0.308056180 H9 H 0.073791590 0.390840600 0.277188770 H10 H 0.015565580 0.561247790 0.061883740 H11 H -0.049692040 0.965738960 0.406301710 H12 H 0.008546270 0.795340240 0.621607630 H13 H 0.298205950 0.769054260 0.389899380 H14 H 0.239973900 0.939466990 0.174600000 #END data_TH5_02102 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.5292 _cell_length_b 12.0222 _cell_length_c 31.6211 _cell_angle_alpha 90.0 _cell_angle_beta 70.7551 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.094409270 0.716228080 0.381329610 C2 C 0.105726140 1.016676400 0.306399610 C3 C 0.051893430 0.736501060 0.466055770 C4 C -0.060060800 0.774195580 0.508381200 C5 C -0.056240460 0.874594870 0.358391620 C6 C -0.232100600 0.826891820 0.513629510 C7 C 0.277764450 0.963979340 0.301149830 C8 C -0.292363070 0.841951620 0.476557730 C9 C -0.043308870 0.642273330 0.367892850 C10 C 0.282287340 0.865937570 0.324736800 C11 C -0.223986730 0.813754810 0.391042220 C12 C -0.180994780 0.804499120 0.434903780 C13 C -0.153968610 0.477777580 0.341127630 C14 C -0.008645790 0.751705610 0.429646160 C15 C -0.012141080 0.534371160 0.352000220 C16 C 0.116109060 0.821803800 0.353133270 C17 C -0.061977390 0.971388100 0.335241250 C18 C -0.356389600 0.639820080 0.362497230 C19 C -0.215657850 0.695065770 0.373148980 C20 C -0.326003260 0.530475460 0.346372820 C21 C -0.448126640 0.363381400 0.319034720 C22 C -0.259667530 0.305654560 0.313287330 C23 C 0.452764930 1.107955130 0.247303840 C24 C 0.264302920 1.165689210 0.253057970 C25 C -0.293122650 0.852570200 0.595031080 C26 C -0.104652360 0.794851390 0.589281010 N1 N -0.005645950 0.760988820 0.546173230 N2 N -0.338908660 0.863070330 0.556340030 N3 N -0.129854500 0.368959680 0.324983470 N4 N -0.463108930 0.471045190 0.335142580 N5 N 0.441105350 1.011954620 0.272110520 N6 N 0.107843080 1.114030510 0.282276940 O1 O -0.228198710 0.211574450 0.299499500 O2 O -0.573676010 0.317387380 0.310042680 O3 O 0.600137960 1.144385640 0.222772430 O4 O 0.254665060 1.250226680 0.233324840 O5 O -0.393414670 0.886206740 0.630932410 O6 O -0.047913620 0.780410430 0.620390920 H1 H 0.228184370 0.675253980 0.377247510 H2 H 0.184831570 0.695808720 0.462355650 H3 H -0.425774390 0.882849510 0.480983080 H4 H 0.416210630 0.825801020 0.320434540 H5 H -0.357754750 0.854734770 0.395121750 H6 H 0.120524050 0.492819680 0.347816620 H7 H -0.194409660 1.012833970 0.339063990 H8 H -0.490070920 0.679857410 0.366433720 H9 H 0.566410240 0.974837790 0.267973930 H10 H -0.015321730 1.153026520 0.285725400 H11 H -0.588077020 0.508007360 0.338754900 H12 H -0.006349640 0.329817230 0.321015130 H13 H 0.118262970 0.723099210 0.542903880 H14 H -0.463480870 0.901276390 0.560652150 #END data_TH5_02103 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.7263 _cell_length_b 7.5262 _cell_length_c 27.9711 _cell_angle_alpha 90.0 _cell_angle_beta 116.6104 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.131485510 0.514255610 0.071927170 C2 C 0.275693580 0.655374020 0.189667360 C3 C 0.058525710 0.675910710 0.076423940 C4 C 0.035021240 0.837057960 0.074686370 C5 C 0.202404790 0.710464360 0.108944740 C6 C 0.054662560 0.997165480 0.067509350 C7 C 0.256053560 0.495264700 0.196843730 C8 C 0.097829550 0.996293600 0.062064080 C9 C 0.135622190 0.520319180 0.019488530 C10 C 0.209258680 0.442830710 0.159736890 C11 C 0.167836680 0.810568740 0.058645050 C12 C 0.120792690 0.836652930 0.063828620 C13 C 0.128474570 0.414708300 -0.064891600 C14 C 0.101115320 0.676255700 0.071017510 C15 C 0.122255940 0.387900220 -0.018755270 C16 C 0.182728690 0.550067820 0.116134660 C17 C 0.248560700 0.763222230 0.145375770 C18 C 0.161563560 0.708269790 -0.033114650 C19 C 0.155300720 0.680713470 0.012299160 C20 C 0.148118930 0.574809590 -0.072067240 C21 C 0.141665520 0.473451190 -0.159381780 C22 C 0.120147610 0.298064560 -0.151520240 C23 C 0.330683680 0.430965510 0.280380980 C24 C 0.352197140 0.606369410 0.272522120 C25 C -0.012538730 1.170414880 0.070971440 C26 C -0.034052900 0.995024250 0.078837860 N1 N -0.007979890 0.844177280 0.079934270 N2 N 0.030068220 1.154327800 0.066032410 N3 N 0.115606260 0.285620160 -0.104666470 N4 N 0.153662120 0.595758120 -0.118565690 N5 N 0.284330470 0.392151510 0.241474530 N6 N 0.322377520 0.702296510 0.227570500 O1 O 0.108134350 0.179995430 -0.184157220 O2 O 0.147570940 0.501510240 -0.198572430 O3 O 0.352927120 0.334493650 0.318003250 O4 O 0.392361480 0.656042140 0.303600270 O5 O -0.031704600 1.311863480 0.069280720 O6 O -0.071140350 0.990349970 0.083706480 H1 H 0.116214210 0.389758610 0.077508460 H2 H 0.043016130 0.552709560 0.081994890 H3 H 0.112729900 1.120974310 0.056526360 H4 H 0.194392160 0.318637840 0.165665100 H5 H 0.183111390 0.935062620 0.053067140 H6 H 0.107016050 0.263477230 -0.013588940 H7 H 0.264103050 0.886907880 0.140191170 H8 H 0.176738190 0.831718100 -0.039057310 H9 H 0.270633600 0.276163240 0.247189610 H10 H 0.337044300 0.817556790 0.222922690 H11 H 0.167798260 0.710675050 -0.124308070 H12 H 0.101376340 0.169299490 -0.100041970 H13 H -0.022597710 0.729626180 0.085149550 H14 H 0.043814020 1.271013080 0.060875970 #END data_TH5_02104 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.1319 _cell_length_b 17.0898 _cell_length_c 10.847 _cell_angle_alpha 76.5396 _cell_angle_beta 90.9173 _cell_angle_gamma 100.773 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.267028400 0.250940080 0.877271820 C2 C -0.039661070 0.246740960 0.671600720 C3 C 0.253324500 0.240372140 1.120010280 C4 C 0.208547390 0.194770210 1.238968540 C5 C 0.089305560 0.181033960 0.811007130 C6 C 0.136903130 0.118815240 1.249702560 C7 C 0.031983660 0.322695130 0.660862420 C8 C 0.109958390 0.088384060 1.141489350 C9 C 0.322487080 0.189091480 0.831536960 C10 C 0.132905460 0.327616910 0.725778820 C11 C 0.134434270 0.110369290 0.897136030 C12 C 0.154517150 0.133791540 1.024448740 C13 C 0.469108290 0.138446790 0.745605340 C14 C 0.226292730 0.209883050 1.013695720 C15 C 0.431002840 0.201965230 0.783570560 C16 C 0.161078700 0.257125620 0.800252090 C17 C -0.010461230 0.175625430 0.747264740 C18 C 0.287638630 0.049980220 0.805035580 C19 C 0.250712340 0.112999830 0.842285700 C20 C 0.397462580 0.062493790 0.756330580 C21 C 0.545245140 0.006733400 0.668271420 C22 C 0.623728640 0.089937640 0.656518120 C23 C -0.097588290 0.393977280 0.516639130 C24 C -0.176078390 0.310772400 0.528411910 C25 C 0.115231700 0.099694040 1.482406140 C26 C 0.193708170 0.182902910 1.470645810 N1 N 0.233068230 0.222672850 1.349106370 N2 N 0.094282040 0.075538540 1.369900090 N3 N 0.577674830 0.148178700 0.696641350 N4 N 0.438884600 0.001047250 0.717413330 N5 N -0.000416800 0.391843790 0.584561770 N6 N -0.139197440 0.244709660 0.605354190 O1 O 0.718854350 0.103069740 0.615044050 O2 O 0.574991880 -0.049456840 0.636610360 O3 O -0.119799430 0.456572210 0.452382540 O4 O -0.263688040 0.304048320 0.473976420 O5 O 0.074978970 0.058644050 1.583175120 O6 O 0.218827960 0.211181230 1.561615020 H1 H 0.322736010 0.310001190 0.868922080 H2 H 0.308706200 0.299098830 1.112738410 H3 H 0.054414890 0.029518360 1.150836230 H4 H 0.187770240 0.386716830 0.716827410 H5 H 0.078721310 0.051311020 0.905478750 H6 H 0.487139840 0.260528420 0.774872340 H7 H -0.066514710 0.117130270 0.754930330 H8 H 0.232851440 -0.009048170 0.812940750 H9 H 0.050469150 0.447126850 0.575880300 H10 H -0.191789400 0.190294680 0.612190400 H11 H 0.388121020 -0.054137600 0.724594430 H12 H 0.630382010 0.202693700 0.688317790 H13 H 0.284673890 0.277428310 1.342845520 H14 H 0.042424980 0.020590630 1.379145680 #END data_TH5_02105 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 22.5872 _cell_length_b 22.5872 _cell_length_c 22.5872 _cell_angle_alpha 117.1641 _cell_angle_beta 117.1641 _cell_angle_gamma 117.1641 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.068581850 0.100038680 0.425828940 C2 C 0.248546860 0.065705530 0.453042630 C3 C 0.100255830 0.176548330 0.580448470 C4 C 0.182508430 0.269910380 0.703125070 C5 C 0.248422280 0.184300190 0.520851090 C6 C 0.308500530 0.377620990 0.797532190 C7 C 0.122555140 -0.042005120 0.358633380 C8 C 0.352371960 0.392080520 0.769361620 C9 C 0.099640310 0.169305850 0.417968910 C10 C 0.059371090 -0.036168490 0.345527750 C11 C 0.301757610 0.299379720 0.600549100 C12 C 0.270556160 0.299476500 0.648037910 C13 C 0.061449680 0.209617360 0.336153410 C14 C 0.144336060 0.191572240 0.553460070 C15 C 0.017703950 0.135430500 0.330200700 C16 C 0.122203410 0.076395310 0.426273110 C17 C 0.311491590 0.179370030 0.534447600 C18 C 0.269814920 0.350954930 0.519102630 C19 C 0.225859820 0.277209180 0.512543960 C20 C 0.187440090 0.317323160 0.430554700 C21 C 0.153972670 0.363922990 0.350648850 C22 C 0.015955120 0.245933580 0.247233720 C23 C 0.116781280 -0.169294740 0.284302010 C24 C 0.254804510 -0.051299200 0.387731980 C25 C 0.353747850 0.463395450 0.956223250 C26 C 0.215729190 0.345398290 0.852804000 N1 N 0.142931980 0.259436790 0.735364420 N2 N 0.386995870 0.468086020 0.918244260 N3 N -0.017169840 0.179709330 0.250046640 N4 N 0.226892320 0.388349330 0.432913690 N5 N 0.063641950 -0.153058940 0.279772060 N6 N 0.307702220 0.055589500 0.462648410 O1 O -0.057839340 0.213901600 0.169297470 O2 O 0.195163600 0.430199820 0.358881010 O3 O 0.059381900 -0.268885410 0.212375930 O4 O 0.312399100 -0.052582750 0.401985710 O5 O 0.427445870 0.545829430 1.062970910 O6 O 0.174439930 0.329519110 0.873389640 H1 H -0.029386370 0.016284240 0.352418680 H2 H 0.002899460 0.093530750 0.508055750 H3 H 0.450078730 0.475819350 0.843132020 H4 H -0.038158780 -0.120094250 0.272134890 H5 H 0.399725640 0.383128780 0.673955750 H6 H -0.080002920 0.052239400 0.256746580 H7 H 0.409023490 0.262203600 0.607215540 H8 H 0.367168960 0.434515210 0.591801670 H9 H -0.027340820 -0.231625340 0.211144170 H10 H 0.398687790 0.132588310 0.530379460 H11 H 0.317620960 0.466397100 0.500544590 H12 H -0.108406530 0.102193040 0.181328180 H13 H 0.052203420 0.182166410 0.668182330 H14 H 0.478231640 0.546384520 0.987411300 #END data_TH5_02106 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.1849 _cell_length_b 29.3682 _cell_length_c 12.4275 _cell_angle_alpha 90.0 _cell_angle_beta 149.4005 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.139479790 0.377858680 0.446746050 C2 C 0.033937300 0.236869610 0.264351440 C3 C 0.233425410 0.427952560 0.390906610 C4 C 0.197872640 0.445822010 0.249198280 C5 C -0.032868820 0.316580450 0.185027970 C6 C 0.049657310 0.435575050 0.033223780 C7 C 0.182148980 0.247115870 0.480324870 C8 C -0.063157720 0.407446900 -0.041266990 C9 C -0.007303340 0.393464410 0.347783230 C10 C 0.222719340 0.292442240 0.548529640 C11 C -0.134824760 0.358893850 0.047038810 C12 C -0.027086740 0.389953100 0.099682780 C13 C -0.150719850 0.427536400 0.335144780 C14 C 0.121395140 0.400219330 0.316047080 C15 C -0.004287050 0.415480830 0.449516250 C16 C 0.115612420 0.326845460 0.401391250 C17 C -0.073867400 0.271938340 0.116347430 C18 C -0.300870670 0.394972290 0.017352070 C19 C -0.155787570 0.383197520 0.131419570 C20 C -0.298935390 0.417286810 0.119174620 C21 C -0.453699920 0.451931960 0.096034090 C22 C -0.291336220 0.463158460 0.332621900 C23 C 0.257932620 0.165429750 0.572202480 C24 C 0.095576850 0.154205520 0.335607130 C25 C 0.121573020 0.482090630 -0.045780900 C26 C 0.283942740 0.493312770 0.190813520 N1 N 0.306497940 0.473939140 0.316322570 N2 N 0.019386520 0.454088930 -0.102048630 N3 N -0.154524960 0.449763640 0.429980970 N4 N -0.441640900 0.429907030 0.011615780 N5 N 0.285683970 0.211158200 0.621978450 N6 N -0.001427730 0.191309430 0.203611280 O1 O -0.284688370 0.482340890 0.425876040 O2 O -0.582317070 0.461768660 -0.007822590 O3 O 0.353926000 0.136173770 0.704442280 O4 O 0.056315900 0.115598980 0.270730540 O5 O 0.086570180 0.496814190 -0.172696030 O6 O 0.384223240 0.517382140 0.261017200 H1 H 0.254727670 0.385825320 0.614682960 H2 H 0.348510120 0.436095910 0.557785860 H3 H -0.177537590 0.399724100 -0.208760530 H4 H 0.337761590 0.300006850 0.716081460 H5 H -0.250070220 0.350923620 -0.120894430 H6 H 0.109788540 0.423572030 0.616643790 H7 H -0.188296020 0.263638950 -0.050475070 H8 H -0.416265340 0.387194200 -0.149889280 H9 H 0.393150920 0.218029750 0.778465090 H10 H -0.108013730 0.183383330 0.048171570 H11 H -0.549622160 0.422733380 -0.144428480 H12 H -0.048443380 0.457388000 0.585861390 H13 H 0.414047000 0.481635480 0.471847090 H14 H -0.087133490 0.446990650 -0.258451700 #END data_TH5_02107 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 13.2497 _cell_length_b 12.4535 _cell_length_c 35.3565 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.818293780 0.856969510 0.107472610 C2 C 1.096899260 0.679172200 0.105366740 C3 C 0.721781280 0.867144820 0.171489270 C4 C 0.722756680 0.898247190 0.209574940 C5 C 0.998427260 0.835633100 0.120524260 C6 C 0.808613040 0.947489680 0.224935890 C7 C 1.011045110 0.629930840 0.090004640 C8 C 0.893584590 0.965678200 0.202227610 C9 C 0.845819380 0.961918680 0.087564430 C10 C 0.918378610 0.684152470 0.089952130 C11 C 0.977190500 0.948102430 0.135901160 C12 C 0.891982580 0.934724650 0.164667030 C13 C 0.830676760 1.105533580 0.042424000 C14 C 0.805970260 0.885395140 0.149278120 C15 C 0.795377910 1.008494120 0.057504840 C16 C 0.912417230 0.786301930 0.105135230 C17 C 1.090181280 0.782689700 0.120692340 C18 C 0.967184580 1.107024620 0.088239260 C19 C 0.931833250 1.011248760 0.102952110 C20 C 0.916536750 1.154772690 0.057782930 C21 C 0.904939800 1.305116290 0.011975610 C22 C 0.810885980 1.251174940 -0.004850320 C23 C 1.108535410 0.466357970 0.073653880 C24 C 1.202584630 0.520296700 0.090485850 C25 C 0.726867350 0.963012380 0.287810390 C26 C 0.632817980 0.909061280 0.270983770 N1 N 0.639947280 0.881711060 0.233198980 N2 N 0.806262890 0.977098640 0.262955570 N3 N 0.782663350 1.155863780 0.012141500 N4 N 0.948989480 1.251245090 0.041893220 N5 N 1.021202490 0.526886280 0.075064220 N6 N 1.187515270 0.622276830 0.104819590 O1 O 0.765229520 1.289813180 -0.031077850 O2 O 0.937629590 1.388702650 -0.000229680 O3 O 1.111307770 0.377323650 0.060189380 O4 O 1.283708940 0.476195360 0.091048800 O5 O 0.730609930 0.990898130 0.320481610 O6 O 0.558208270 0.891988340 0.289637080 H1 H 0.751535930 0.818678510 0.095527690 H2 H 0.654934870 0.829088050 0.159875430 H3 H 0.959663420 1.003854090 0.214396580 H4 H 0.852371070 0.645311960 0.077991540 H5 H 1.043952920 0.986386760 0.147845150 H6 H 0.728842750 0.971038540 0.045407440 H7 H 1.157097400 0.820089090 0.132513010 H8 H 1.033580570 1.145801010 0.099920590 H9 H 0.959857160 0.490294300 0.063868920 H10 H 1.250164460 0.656800410 0.115814110 H11 H 1.010888120 1.287756830 0.052686260 H12 H 0.720564570 1.121253920 0.000749190 H13 H 0.577401340 0.846221600 0.222507430 H14 H 0.867711000 1.012739650 0.274448580 #END data_TH5_02108 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 12.8587 _cell_length_b 43.3765 _cell_length_c 13.6124 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.635260720 0.334118590 0.939054750 C2 C 0.584020140 0.431192230 0.983778700 C3 C 0.578645020 0.296838530 1.079006570 C4 C 0.497890130 0.285441040 1.137811750 C5 C 0.525004860 0.380018860 0.944694040 C6 C 0.396404900 0.296617960 1.125714330 C7 C 0.685505400 0.420015890 0.995872780 C8 C 0.375569110 0.319204700 1.054801370 C9 C 0.592482130 0.328635130 0.835749450 C10 C 0.706591550 0.388613060 0.982226920 C11 C 0.447440670 0.354804340 0.916665770 C12 C 0.455729700 0.330327710 0.997078030 C13 C 0.592908080 0.311179030 0.668022560 C14 C 0.557398000 0.319130110 1.009195980 C15 C 0.643440930 0.314391410 0.758647430 C16 C 0.626673000 0.368822100 0.956812270 C17 C 0.503510710 0.410978120 0.958023470 C18 C 0.440371180 0.336759560 0.734435400 C19 C 0.490814650 0.339833230 0.823628440 C20 C 0.491426040 0.322357750 0.655922320 C21 C 0.487111080 0.304884650 0.482473030 C22 C 0.598281710 0.292639840 0.495727300 C23 C 0.751091650 0.472242780 1.036705310 C24 C 0.639915200 0.484485750 1.023465420 C25 C 0.330321810 0.262421780 1.257742880 C26 C 0.441496670 0.250179690 1.271000390 N1 N 0.515067520 0.262977120 1.209250060 N2 N 0.318477170 0.284628590 1.185817400 N3 N 0.640724540 0.297011100 0.587945470 N4 N 0.444139910 0.318667070 0.564504590 N5 N 0.763183710 0.440947750 1.021517710 N6 N 0.566595260 0.462598300 0.998081400 O1 O 0.644809930 0.280105090 0.429864330 O2 O 0.441015690 0.302546270 0.405573520 O3 O 0.822487250 0.488928870 1.058830460 O4 O 0.618684120 0.511371000 1.034571860 O5 O 0.258728680 0.253187440 1.306994080 O6 O 0.462529450 0.230748290 1.331303800 H1 H 0.714173790 0.325428470 0.948460490 H2 H 0.656931190 0.288030600 1.088961120 H3 H 0.296735450 0.327702000 1.046030770 H4 H 0.785423410 0.380196930 0.991772470 H5 H 0.368530370 0.363496790 0.907261020 H6 H 0.722001650 0.305657440 0.767242220 H7 H 0.425222040 0.419866040 0.948837000 H8 H 0.361815840 0.345333170 0.724296170 H9 H 0.836860670 0.433215810 1.030505420 H10 H 0.493697970 0.471007350 0.989609190 H11 H 0.370857800 0.326622470 0.554656120 H12 H 0.714014470 0.288824910 0.595569740 H13 H 0.587962160 0.254685940 1.218848830 H14 H 0.244797950 0.292476970 1.177937450 #END data_TH5_02109 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 12.2708 _cell_length_b 12.3452 _cell_length_c 21.0934 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.511166870 0.147765200 0.229505890 C2 C 0.191830720 0.285918670 0.254198270 C3 C 0.618818230 0.201113430 0.127875590 C4 C 0.665609740 0.283780380 0.091390090 C5 C 0.387545160 0.295878650 0.256964020 C6 C 0.659259860 0.391671530 0.111779150 C7 C 0.198179410 0.178027330 0.233811590 C8 C 0.606109060 0.417008800 0.168673840 C9 C 0.565001770 0.166052490 0.293975860 C10 C 0.300045900 0.128996830 0.224990650 C11 C 0.499413520 0.347441110 0.267240480 C12 C 0.560147480 0.334921490 0.204391830 C13 C 0.661547810 0.119151270 0.389353450 C14 C 0.566510790 0.226835070 0.183966540 C15 C 0.616042660 0.088849490 0.331063800 C16 C 0.393905650 0.187793120 0.236539000 C17 C 0.287341310 0.344896580 0.265787640 C18 C 0.603326750 0.304739010 0.371866850 C19 C 0.558637180 0.274137930 0.314403250 C20 C 0.655191720 0.227040150 0.409744920 C21 C 0.754421360 0.183748110 0.509007370 C22 C 0.761380710 0.065559690 0.486670430 C23 C -0.003263360 0.162703600 0.230020130 C24 C -0.010218240 0.280899110 0.252347630 C25 C 0.761083130 0.455422370 0.017297850 C26 C 0.768031500 0.337232560 -0.005040040 N1 N 0.719243460 0.262291710 0.034492330 N2 N 0.706941540 0.471291740 0.073987740 N3 N 0.713889630 0.044568670 0.428552110 N4 N 0.701573130 0.253565020 0.468054470 N5 N 0.101087730 0.122431080 0.222854020 N6 N 0.088789220 0.331427740 0.262351090 O1 O 0.805374970 -0.003675380 0.517953130 O2 O 0.792634480 0.212980370 0.558893620 O3 O -0.083669610 0.109262610 0.219563180 O4 O -0.096418160 0.325934200 0.260484790 O5 O 0.800331060 0.528857260 -0.012820360 O6 O 0.813058650 0.312200280 -0.053772050 H1 H 0.516101780 0.063871500 0.213652790 H2 H 0.624192910 0.117855580 0.111667170 H3 H 0.601648300 0.500790110 0.184029790 H4 H 0.304058780 0.045432460 0.209194290 H5 H 0.494469860 0.431334110 0.283093930 H6 H 0.621407440 0.005115200 0.315717560 H7 H 0.281524560 0.428369760 0.281559340 H8 H 0.598849300 0.388040300 0.388091400 H9 H 0.104377300 0.044452020 0.208116670 H10 H 0.082910740 0.409275870 0.277052950 H11 H 0.697627950 0.331164740 0.483410610 H12 H 0.719112220 -0.033654620 0.414460930 H13 H 0.724471340 0.184758870 0.019150150 H14 H 0.703010360 0.549580920 0.088095690 #END data_TH5_02110 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.7667 _cell_length_b 20.0698 _cell_length_c 14.4173 _cell_angle_alpha 90.0 _cell_angle_beta 92.935 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.240526100 0.465546370 0.663845550 C2 C 0.419349530 0.380874010 0.530035440 C3 C 0.258829520 0.581045000 0.743638990 C4 C 0.275937380 0.648588590 0.734253990 C5 C 0.320941780 0.457273690 0.536133330 C6 C 0.291919450 0.674127370 0.647237950 C7 C 0.403366600 0.355333430 0.617049060 C8 C 0.290812530 0.632148930 0.569516790 C9 C 0.179133430 0.457508560 0.590856130 C10 C 0.345739940 0.381062180 0.663718930 C11 C 0.270104990 0.512810690 0.502803220 C12 C 0.273875110 0.565547990 0.579398140 C13 C 0.062684550 0.425267830 0.529178430 C14 C 0.257862730 0.539963370 0.666571120 C15 C 0.113410370 0.428755370 0.603792410 C16 C 0.304930880 0.431688170 0.623305290 C17 C 0.377722410 0.432170130 0.489595720 C18 C 0.145392590 0.479852000 0.429668340 C19 C 0.195144980 0.483091200 0.503681520 C20 C 0.078667800 0.450802090 0.442160860 C21 C -0.040618210 0.418771680 0.374516100 C22 C -0.058126210 0.390797800 0.469839290 C23 C 0.504046170 0.275376150 0.614826550 C24 C 0.521559160 0.303359420 0.519509060 C25 C 0.311319430 0.787286820 0.712937230 C26 C 0.293817230 0.759308790 0.808261400 N1 N 0.277689960 0.692144940 0.809673040 N2 N 0.308650690 0.741617080 0.641111920 N3 N -0.004348250 0.396807920 0.538459340 N4 N 0.026614890 0.446269440 0.369892220 N5 N 0.446198520 0.304317050 0.654662990 N6 N 0.477155750 0.353788370 0.486102480 O1 O -0.114989040 0.365413300 0.483328110 O2 O -0.082899330 0.416703100 0.308595160 O3 O 0.538632290 0.231201700 0.651894410 O4 O 0.570740980 0.282504440 0.477170530 O5 O 0.326325650 0.845159270 0.702076290 O6 O 0.294248850 0.793870230 0.876820460 H1 H 0.228099550 0.445686510 0.731506050 H2 H 0.246538580 0.561775620 0.811309870 H3 H 0.303268990 0.652418760 0.502469830 H4 H 0.333822330 0.360940570 0.731050320 H5 H 0.282535590 0.532666800 0.435142110 H6 H 0.100501420 0.408840470 0.670870070 H7 H 0.390546670 0.451587330 0.422206900 H8 H 0.157229810 0.499468940 0.362023250 H9 H 0.435305890 0.285365820 0.717455910 H10 H 0.489349660 0.371728690 0.423227290 H11 H 0.037383550 0.464497640 0.306646630 H12 H -0.016660160 0.378150410 0.600887590 H13 H 0.266279170 0.674420290 0.872961880 H14 H 0.320314180 0.760779580 0.578725290 #END data_TH5_02111 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 22.45 _cell_length_b 22.45 _cell_length_c 26.5444 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.247813940 0.415091450 -0.003855910 C2 C 0.057952260 0.412538150 0.018865100 C3 C 0.294655150 0.327054120 -0.053865400 C4 C 0.297053840 0.294733520 -0.098979440 C5 C 0.145044000 0.428837080 -0.032089060 C6 C 0.260755040 0.311063350 -0.139669860 C7 C 0.094250270 0.396210440 0.059555940 C8 C 0.222018390 0.359729540 -0.135288240 C9 C 0.259517840 0.478566600 -0.022194750 C10 C 0.156350120 0.396247070 0.054248850 C11 C 0.180634440 0.445313440 -0.079161950 C12 C 0.219930690 0.391382880 -0.090626090 C13 C 0.305791290 0.575182580 -0.024047580 C14 C 0.256296000 0.375024270 -0.049862470 C15 C 0.300610690 0.518298510 -0.002766450 C16 C 0.181407720 0.412478490 0.008674870 C17 C 0.083714370 0.428921540 -0.027176870 C18 C 0.227971900 0.550978040 -0.084185210 C19 C 0.223151960 0.494927090 -0.062957590 C20 C 0.269489990 0.591514250 -0.064735520 C21 C 0.315492790 0.691864180 -0.068553430 C22 C 0.355257800 0.673974270 -0.023980350 C23 C 0.006176550 0.378658340 0.113986650 C24 C -0.033587280 0.396539630 0.069409410 C25 C 0.301055540 0.229054460 -0.192197680 C26 C 0.340816010 0.211162910 -0.147621440 N1 N 0.334912380 0.246020370 -0.105004370 N2 N 0.264596110 0.277652480 -0.183827000 N3 N 0.346475920 0.616918580 -0.005910800 N4 N 0.276153110 0.648556190 -0.084728280 N5 N 0.066713790 0.380233780 0.104654820 N6 N -0.003600150 0.411867740 0.025832740 O1 O 0.391531230 0.707638060 -0.006186570 O2 O 0.318645020 0.740428190 -0.087899460 O3 O -0.014341190 0.364291130 0.154230910 O4 O -0.087233340 0.397062760 0.072513130 O5 O 0.301836260 0.202312720 -0.231649420 O6 O 0.374718240 0.169511280 -0.149933270 H1 H 0.276037750 0.402394460 0.027784680 H2 H 0.322943400 0.314044680 -0.022593190 H3 H 0.194106350 0.371999760 -0.167012710 H4 H 0.184047410 0.383530560 0.085982220 H5 H 0.152406760 0.458010140 -0.110800150 H6 H 0.328925080 0.506100710 0.028722160 H7 H 0.055214100 0.441488580 -0.058440830 H8 H 0.200083140 0.564065460 -0.115690040 H9 H 0.092349520 0.368337830 0.134376760 H10 H -0.030388290 0.423549070 -0.003215490 H11 H 0.250247730 0.660989270 -0.114124060 H12 H 0.372994060 0.605766720 0.023461740 H13 H 0.361388620 0.233690210 -0.075943290 H14 H 0.238652770 0.288910520 -0.213535870 #END data_TH5_02112 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 17.1788 _cell_length_b 19.1245 _cell_length_c 26.9543 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.782110560 0.922428620 0.484057700 C2 C 0.927688940 0.957337970 0.356427520 C3 C 0.716666660 1.031165240 0.524458990 C4 C 0.666426600 1.088346920 0.518871430 C5 C 0.802712000 0.946184060 0.395885840 C6 C 0.629592330 1.100409920 0.473260160 C7 C 0.964523550 0.945272680 0.402037780 C8 C 0.642961470 1.055305210 0.433188460 C9 C 0.730276860 0.861636710 0.467796850 C10 C 0.919960150 0.933605800 0.444785010 C11 C 0.713941680 0.944753650 0.399643780 C12 C 0.692636410 0.998995570 0.439023940 C13 C 0.668416800 0.749039940 0.473045030 C14 C 0.729536010 0.986909980 0.484717960 C15 C 0.718027140 0.799784340 0.493207460 C16 C 0.839613000 0.934098630 0.441578830 C17 C 0.846250870 0.957748040 0.353514450 C18 C 0.644327210 0.823918280 0.401935810 C19 C 0.693377990 0.873720030 0.422102180 C20 C 0.631586700 0.761100260 0.427432350 C21 C 0.566092870 0.645607750 0.430710030 C22 C 0.606440910 0.632395160 0.480675910 C23 C 1.095072100 0.956189800 0.363497270 C24 C 1.054720690 0.969413460 0.313533170 C25 C 0.562835000 1.205545660 0.506325900 C26 C 0.603190460 1.192334210 0.556290140 N1 N 0.651443970 1.134554700 0.557724370 N2 N 0.580091950 1.157923420 0.469369120 N3 N 0.654064570 0.685816690 0.497122280 N4 N 0.582721500 0.709178390 0.408762660 N5 N 1.045663280 0.945328090 0.403214140 N6 N 0.974309980 0.968693990 0.314860250 O1 O 0.596932510 0.578962920 0.503740610 O2 O 0.522959700 0.603188520 0.412152130 O3 O 1.165060160 0.955418270 0.367496530 O4 O 1.091090530 0.979667470 0.275907250 O5 O 0.519202310 1.254234780 0.500060420 O6 O 0.593185660 1.230020500 0.591650240 H1 H 0.810753470 0.913047930 0.519523080 H2 H 0.744887990 1.022292760 0.559924760 H3 H 0.614158480 1.065111420 0.398037810 H4 H 0.949049950 0.924319750 0.479910840 H5 H 0.685304360 0.954134280 0.364176580 H6 H 0.746253100 0.789929900 0.528541060 H7 H 0.818312610 0.967136250 0.318024440 H8 H 0.615533060 0.832735610 0.366650510 H9 H 1.073089620 0.936686000 0.435889180 H10 H 0.948536340 0.977482800 0.281662600 H11 H 0.555712350 0.717142440 0.375860420 H12 H 0.680255700 0.676359030 0.530093980 H13 H 0.677634270 1.126522090 0.590886100 H14 H 0.553076400 1.167308970 0.436658220 #END data_TH5_02113 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.0954 _cell_length_b 7.5 _cell_length_c 44.9045 _cell_angle_alpha 90.0 _cell_angle_beta 55.2991 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.134901060 0.858085370 0.874160370 C2 C 0.239108290 0.409583720 0.803164810 C3 C 0.015308540 0.958685690 0.886373260 C4 C -0.054339190 0.914205750 0.899608390 C5 C 0.150057510 0.538917680 0.860623490 C6 C -0.080243780 0.743566030 0.913695490 C7 C 0.265014700 0.580220610 0.789077910 C8 C -0.036527210 0.617226530 0.914561140 C9 C 0.137610060 0.813920120 0.906580040 C10 C 0.233090180 0.730924640 0.810992640 C11 C 0.086959800 0.542278340 0.900231220 C12 C 0.032145530 0.662237690 0.901441240 C13 C 0.161013470 0.862036490 0.951756880 C14 C 0.058096510 0.833187040 0.887329360 C15 C 0.162164880 0.923105380 0.921932980 C16 C 0.176009550 0.709863480 0.846510960 C17 C 0.181250150 0.389464080 0.839181990 C18 C 0.110336740 0.581644760 0.950119480 C19 C 0.111661100 0.642969220 0.920691970 C20 C 0.135113700 0.691393070 0.965842540 C21 C 0.158017220 0.733011170 1.013070950 C22 C 0.186391660 0.919941290 0.997639880 C23 C 0.358029320 0.454888860 0.729193390 C24 C 0.329645460 0.267961080 0.744624230 C25 C -0.197346020 0.819075250 0.927001660 C26 C -0.168966680 1.005999960 0.911567090 N1 N -0.099671350 1.035656610 0.899275300 N2 N -0.149852040 0.705103920 0.926563340 N3 N 0.185126590 0.966674690 0.968247480 N4 N 0.134957290 0.636109760 0.995532620 N5 N 0.322670520 0.593971320 0.753106650 N6 N 0.272490390 0.263424220 0.780395700 O1 O 0.208181750 1.018352450 1.010435170 O2 O 0.156156750 0.675701970 1.038725830 O3 O 0.407754770 0.477640650 0.698317390 O4 O 0.355717830 0.134979920 0.726602920 O5 O -0.257004480 0.775733570 0.938638430 O6 O -0.204979070 1.118386400 0.910341320 H1 H 0.155045520 0.990768110 0.863206050 H2 H 0.034843320 1.091154290 0.875525880 H3 H -0.057097640 0.485506260 0.925521880 H4 H 0.253553320 0.862420670 0.799822750 H5 H 0.066819630 0.409589750 0.911183070 H6 H 0.182322030 1.055424460 0.911237020 H7 H 0.161607970 0.256774390 0.849822560 H8 H 0.090396290 0.449768970 0.961230840 H9 H 0.341969550 0.716337180 0.742554370 H10 H 0.254369580 0.139345420 0.790188260 H11 H 0.116406300 0.513205670 1.006004890 H12 H 0.203989880 1.090216770 0.958373350 H13 H -0.081706730 1.159410020 0.889178790 H14 H -0.169303740 0.582416330 0.936816260 #END data_TH5_02114 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.2274 _cell_length_b 7.3269 _cell_length_c 30.2239 _cell_angle_alpha 90.0 _cell_angle_beta 113.279 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.201848360 0.400225610 0.414288830 C2 C 0.151294410 0.074626990 0.288341550 C3 C 0.041747960 0.535705090 0.423804260 C4 C -0.051415070 0.502771840 0.427985510 C5 C 0.152107680 0.118492310 0.367365320 C6 C -0.085928640 0.323297090 0.427521310 C7 C 0.185811130 0.254097590 0.288806000 C8 C -0.027316990 0.176568720 0.422873900 C9 C 0.275799070 0.283754750 0.455216440 C10 C 0.203511280 0.366132560 0.328884560 C11 C 0.137973810 0.068067910 0.413429210 C12 C 0.064537520 0.210296330 0.418764340 C13 C 0.427139290 0.214750310 0.525464860 C14 C 0.099114480 0.390095350 0.419230360 C15 C 0.368085020 0.339293990 0.490275440 C16 C 0.186684410 0.298288850 0.367830250 C17 C 0.134442290 0.006993990 0.327955460 C18 C 0.299029500 -0.019844890 0.489344100 C19 C 0.241225390 0.103953060 0.454750600 C20 C 0.392630030 0.035272550 0.524999030 C21 C 0.547004880 -0.044248440 0.597389930 C22 C 0.584810010 0.152359960 0.597899200 C23 C 0.186610130 0.217268380 0.207375590 C24 C 0.148788840 0.020667990 0.206864900 C25 C -0.242721440 0.431044880 0.436509570 C26 C -0.204916910 0.627653260 0.437014200 N1 N -0.112193240 0.644559400 0.432674090 N2 N -0.179052080 0.296893370 0.431774030 N3 N 0.520699960 0.263652550 0.561598850 N4 N 0.453851960 -0.084025010 0.560695250 N5 N 0.201551990 0.315681520 0.248620550 N6 N 0.134697240 -0.031981790 0.247722530 O1 O 0.664985000 0.204956330 0.628011170 O2 O 0.595675150 -0.155438240 0.627082470 O3 O 0.202026920 0.280413060 0.173958050 O4 O 0.132683560 -0.079973020 0.173019630 O5 O -0.322545340 0.397173810 0.440006100 O6 O -0.253249480 0.757584890 0.440926190 H1 H 0.228686530 0.539778640 0.414649030 H2 H 0.067773990 0.675156550 0.424205460 H3 H -0.054728620 0.038156480 0.422553910 H4 H 0.230223850 0.504862280 0.328879310 H5 H 0.111136370 -0.071487550 0.413065630 H6 H 0.395495860 0.477912690 0.490959450 H7 H 0.107722960 -0.132142260 0.327232600 H8 H 0.273012920 -0.159098140 0.489306340 H9 H 0.226476670 0.444989770 0.248433990 H10 H 0.109762750 -0.161873220 0.246864070 H11 H 0.429932810 -0.214085940 0.560825970 H12 H 0.546627110 0.392799360 0.562398670 H13 H -0.088275040 0.774912780 0.433059930 H14 H -0.204975860 0.168038240 0.431495190 #END data_TH5_02115 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 49.5816 _cell_length_b 12.2914 _cell_length_c 21.3912 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.787205110 0.755682430 0.656597960 C2 C 0.822714500 0.437786240 0.675715300 C3 C 0.792116960 0.889312610 0.750294060 C4 C 0.809413000 0.946955910 0.790126950 C5 C 0.825531070 0.630466890 0.657156550 C6 C 0.837430040 0.938241730 0.782894880 C7 C 0.794697640 0.446498630 0.682945200 C8 C 0.848180250 0.871872720 0.735823730 C9 C 0.796930900 0.792766700 0.592222040 C10 C 0.782081460 0.548020060 0.677211220 C11 C 0.839056680 0.739553420 0.643213340 C12 C 0.830964510 0.815259870 0.696716180 C13 C 0.793254650 0.862407540 0.487478170 C14 C 0.802896850 0.823991550 0.703960530 C15 C 0.781098310 0.831651550 0.543911290 C16 C 0.797463640 0.639195740 0.664400980 C17 C 0.838145730 0.530585140 0.662742190 C18 C 0.837160560 0.814203620 0.529436310 C19 C 0.824998490 0.784033190 0.584975690 C20 C 0.821271300 0.853686570 0.480244070 C21 C 0.818793550 0.925073500 0.371942140 C22 C 0.788102400 0.934623250 0.379866000 C23 C 0.790482360 0.248289990 0.702399880 C24 C 0.821174490 0.238747250 0.694485420 C25 C 0.845458010 1.064557280 0.871387060 C26 C 0.814766440 1.074096390 0.879312640 N1 N 0.799603720 1.013901210 0.837577390 N2 N 0.853876460 0.997019590 0.823568920 N3 N 0.778234310 0.902102970 0.437319580 N4 N 0.832506700 0.885205090 0.423305320 N5 N 0.780142860 0.352064600 0.695818570 N6 N 0.834414910 0.335185850 0.681807870 O1 O 0.773742550 0.968245940 0.338587930 O2 O 0.830003180 0.950758270 0.324066840 O3 O 0.776508400 0.170248520 0.713579620 O4 O 0.832771380 0.152758130 0.699079030 O5 O 0.861005950 1.112888530 0.904779010 O6 O 0.804744100 1.130366290 0.919311800 H1 H 0.765419790 0.762455550 0.662220780 H2 H 0.770458700 0.896627040 0.756287790 H3 H 0.869898290 0.865691920 0.730623240 H4 H 0.760380490 0.553877240 0.682895610 H5 H 0.860841840 0.732771550 0.637590880 H6 H 0.759393280 0.838723140 0.549029110 H7 H 0.859820950 0.522951850 0.657228140 H8 H 0.858831460 0.807771570 0.523353960 H9 H 0.759892230 0.357080390 0.701159480 H10 H 0.854628560 0.327621030 0.676711510 H11 H 0.852714080 0.879374130 0.417388030 H12 H 0.757977790 0.908854530 0.441847770 H13 H 0.779414840 1.020996100 0.843377200 H14 H 0.874151490 0.991539810 0.818919680 #END data_TH5_02116 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 19.093 _cell_length_b 14.6978 _cell_length_c 21.0792 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.664756350 0.875133060 0.001561400 C2 C 0.484396890 0.720263440 -0.056446620 C3 C 0.664584300 0.941879420 0.115928830 C4 C 0.661334520 0.925108110 0.181300490 C5 C 0.592851830 0.737460150 0.000368050 C6 C 0.655438540 0.835666010 0.203765170 C7 C 0.490293490 0.809703450 -0.078913210 C8 C 0.652783980 0.762902200 0.160881730 C9 C 0.726076760 0.814776440 -0.018506490 C10 C 0.547933260 0.863185000 -0.061519660 C11 C 0.653843830 0.709600740 0.043136570 C12 C 0.656020420 0.780063480 0.096439840 C13 C 0.835095610 0.776437040 -0.069070950 C14 C 0.661928500 0.869667120 0.073934610 C15 C 0.783072890 0.840496050 -0.054806740 C16 C 0.598758380 0.827062600 -0.022137830 C17 C 0.536134270 0.684206600 -0.016563120 C18 C 0.771272070 0.661517640 -0.009860850 C19 C 0.720169190 0.725171460 0.003996680 C20 C 0.829197740 0.686993540 -0.046610360 C21 C 0.941298230 0.643291430 -0.097672810 C22 C 0.947757820 0.741272110 -0.122279330 C23 C 0.378783550 0.796156590 -0.138539900 C24 C 0.372320630 0.698179970 -0.113923580 C25 C 0.654529030 0.888629690 0.315486370 C26 C 0.660982220 0.986610630 0.290876890 N1 N 0.663788450 0.995404960 0.225656170 N2 N 0.652365870 0.822143980 0.269173610 N3 N 0.893599320 0.798787790 -0.105457410 N4 N 0.882172740 0.625521310 -0.061949840 N5 N 0.437603340 0.842778580 -0.118477330 N6 N 0.426183910 0.669518850 -0.074961160 O1 O 0.996852180 0.765802210 -0.154059060 O2 O 0.985016980 0.586197670 -0.108943120 O3 O 0.335320180 0.829609780 -0.172978320 O4 O 0.323468710 0.650010000 -0.127846970 O5 O 0.651561430 0.871447950 0.371425800 O6 O 0.663383770 1.051061210 0.326313010 H1 H 0.669340000 0.944680020 -0.015907970 H2 H 0.669147980 1.011372350 0.099032940 H3 H 0.648215700 0.693920590 0.178766350 H4 H 0.551996940 0.932343120 -0.079171260 H5 H 0.649255630 0.640052760 0.060603010 H6 H 0.788140400 0.909559060 -0.072426600 H7 H 0.531071350 0.614888850 0.000564500 H8 H 0.767207670 0.592102050 0.007292490 H9 H 0.441145470 0.907250760 -0.135079420 H10 H 0.421207630 0.604817720 -0.059111050 H11 H 0.878638190 0.560678620 -0.046063050 H12 H 0.898578280 0.863122590 -0.122016230 H13 H 0.668031460 1.060362890 0.210144980 H14 H 0.648101750 0.757923790 0.286108320 #END data_TH5_02117 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 23.8611 _cell_length_b 23.8611 _cell_length_c 23.8611 _cell_angle_alpha 118.3072 _cell_angle_beta 118.3072 _cell_angle_gamma 118.3072 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.759501930 0.786933960 0.464645310 C2 C 0.603760810 0.838735760 0.395523690 C3 C 0.613879350 0.581678720 0.366038830 C4 C 0.479650870 0.431381160 0.244492680 C5 C 0.590568760 0.714349250 0.312148070 C6 C 0.355850050 0.329490060 0.103409990 C7 C 0.727563640 0.940629680 0.536606830 C8 C 0.366147110 0.377790350 0.083726680 C9 C 0.783196160 0.786227960 0.415171620 C10 C 0.782934510 0.928956240 0.565247690 C11 C 0.530381950 0.598363510 0.203541780 C12 C 0.499047850 0.526327970 0.204290460 C13 C 0.913345210 0.858837380 0.432842260 C14 C 0.623073210 0.628402880 0.345627740 C15 C 0.909625110 0.873173870 0.494480170 C16 C 0.714593200 0.816425040 0.453485170 C17 C 0.535195620 0.725059210 0.282928290 C18 C 0.661904080 0.669299970 0.212177640 C19 C 0.659173660 0.684156590 0.273835870 C20 C 0.789549220 0.756954450 0.291764540 C21 C 0.917902030 0.827016930 0.303369080 C22 C 1.053517070 0.938629100 0.457915860 C23 C 0.746975920 1.073633980 0.629160930 C24 C 0.611344670 0.962003610 0.474604170 C25 C 0.202208110 0.121640900 -0.007433970 C26 C 0.337824370 0.233260320 0.147118660 N1 N 0.464386000 0.378442500 0.258960160 N2 N 0.224566080 0.181065400 -0.014335890 N3 N 1.037950360 0.943746530 0.508047070 N4 N 0.798140480 0.746387720 0.234760370 N5 N 0.792260170 1.051921340 0.645275660 N6 N 0.552445760 0.854547340 0.371982630 O1 O 1.165449560 1.016064190 0.529867300 O2 O 0.916843580 0.811448680 0.246556180 O3 O 0.809061470 1.173056830 0.728984440 O4 O 0.560421140 0.968413010 0.445657280 O5 O 0.084702810 -0.008667200 -0.114798260 O6 O 0.333302210 0.195948330 0.168520170 H1 H 0.855767360 0.866164470 0.574348840 H2 H 0.709055830 0.659646220 0.474786110 H3 H 0.269651090 0.298008820 -0.025951180 H4 H 0.878829070 1.008403300 0.674844220 H5 H 0.434117790 0.519139240 0.093842260 H6 H 1.006056610 0.952377270 0.603771880 H7 H 0.439422460 0.646758580 0.174099340 H8 H 0.566672560 0.590767520 0.103050720 H9 H 0.881753300 1.126329060 0.747709520 H10 H 0.463126870 0.781784940 0.270650470 H11 H 0.709604270 0.673291440 0.132998390 H12 H 1.128214730 1.017809310 0.610046500 H13 H 0.552830620 0.450718420 0.360174010 H14 H 0.134213350 0.106180470 -0.116885560 #END data_TH5_02118 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.9222 _cell_length_b 27.8029 _cell_length_c 22.8663 _cell_angle_alpha 90.0 _cell_angle_beta 138.643 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.140294730 0.575537910 0.490182530 C2 C 0.382003510 0.647300800 0.575681080 C3 C 0.173205440 0.527545610 0.608466670 C4 C 0.205507560 0.528308370 0.688728100 C5 C 0.258009960 0.640928430 0.563917050 C6 C 0.237132560 0.571528930 0.735569080 C7 C 0.350377330 0.604081580 0.528837870 C8 C 0.236491290 0.614031480 0.702199090 C9 C 0.062009200 0.614361120 0.437191110 C10 C 0.272012690 0.579214850 0.499439800 C11 C 0.198824400 0.655527130 0.576871800 C12 C 0.204498410 0.612956670 0.622936590 C13 C -0.094626820 0.649386860 0.312732470 C14 C 0.172814400 0.569658160 0.576010050 C15 C -0.031459420 0.610112330 0.352067190 C16 C 0.226327920 0.597630490 0.516991030 C17 C 0.335298390 0.665701030 0.593175690 C18 C 0.031824610 0.696599600 0.445792120 C19 C 0.093691970 0.657660610 0.484115210 C20 C -0.063000680 0.692608460 0.359570320 C21 C -0.222978330 0.730732660 0.233479090 C22 C -0.257622320 0.683385780 0.182169070 C23 C 0.476694270 0.608632880 0.538754520 C24 C 0.511345730 0.655976210 0.590077260 C25 C 0.272339510 0.530926290 0.853961940 C26 C 0.237702780 0.483579080 0.802652810 N1 N 0.207399450 0.486894870 0.724392040 N2 N 0.268663050 0.570618550 0.815130500 N3 N -0.189542910 0.647021700 0.227132760 N4 N -0.128276920 0.730749060 0.317863690 N5 N 0.398968040 0.587108400 0.512925630 N6 N 0.460226770 0.670831860 0.603660250 O1 O -0.338733830 0.678554600 0.107805290 O2 O -0.275232580 0.765343520 0.201868120 O3 O 0.515033210 0.591645590 0.522383720 O4 O 0.578561030 0.678428850 0.616474310 O5 O 0.300708150 0.533029860 0.923311160 O6 O 0.237223580 0.446234970 0.829258990 H1 H 0.115704790 0.541931280 0.453759350 H2 H 0.148871770 0.493898150 0.572724000 H3 H 0.261124760 0.647297840 0.738979060 H4 H 0.248104000 0.545786980 0.463234930 H5 H 0.223419420 0.689134240 0.613294890 H6 H -0.056662760 0.576815110 0.315236340 H7 H 0.360349490 0.699188280 0.629488600 H8 H 0.055586200 0.730219160 0.481476310 H9 H 0.376947440 0.555941790 0.479173050 H10 H 0.483887040 0.702083620 0.637567950 H11 H -0.106478680 0.762192050 0.350863110 H12 H -0.213417230 0.616042970 0.192482000 H13 H 0.184792500 0.455408210 0.691320340 H14 H 0.291720440 0.601554450 0.849705120 #END data_TH5_02119 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.9688 _cell_length_b 20.8859 _cell_length_c 30.6652 _cell_angle_alpha 90.0 _cell_angle_beta 157.4449 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.931740300 0.552328170 0.632049000 C2 C 1.343426530 0.671354510 0.750181570 C3 C 0.613895590 0.607769680 0.520995860 C4 C 0.421933190 0.644116000 0.426446920 C5 C 1.010231880 0.613892780 0.603802850 C6 C 0.340262240 0.663682920 0.346599310 C7 C 1.425101650 0.651786220 0.830030020 C8 C 0.450471650 0.646925710 0.361219000 C9 C 0.877524390 0.496166200 0.575902560 C10 C 1.298010550 0.613009900 0.796224440 C11 C 0.780593240 0.588541270 0.484274800 C12 C 0.639826510 0.611045570 0.454781140 C13 C 0.844099020 0.386051430 0.537830970 C14 C 0.721642630 0.591442180 0.534771840 C15 C 0.901789220 0.431791250 0.596954850 C16 C 1.092052010 0.594290320 0.683794860 C17 C 1.134573470 0.652166760 0.636441050 C18 C 0.738386430 0.470944150 0.437186980 C19 C 0.795713140 0.515768200 0.495913380 C20 C 0.762442710 0.405617820 0.457989380 C21 C 0.724143420 0.293031330 0.415000270 C22 C 0.813601840 0.271597260 0.502466330 C23 C 1.772395960 0.710089360 0.984657370 C24 C 1.682915040 0.731530850 0.897183290 C25 C 0.027541900 0.718910120 0.231221570 C26 C 0.117019200 0.697479570 0.318696530 N1 N 0.307021230 0.661874840 0.408521600 N2 N 0.148814750 0.699779760 0.253846800 N3 N 0.865309270 0.320576450 0.555814840 N4 N 0.707136530 0.358479720 0.401152760 N5 N 1.633686840 0.672005270 0.942246630 N6 N 1.475479430 0.709907000 0.787571900 O1 O 0.836669450 0.215793730 0.522726350 O2 O 0.672646380 0.255084660 0.362377340 O3 O 1.951473440 0.725610760 1.083372460 O4 O 1.787431990 0.764922150 0.923018120 O5 O -0.137214660 0.750271290 0.148731820 O6 O 0.026821770 0.710991760 0.309091600 H1 H 0.995250900 0.537113490 0.694138460 H2 H 0.675734550 0.592863440 0.582306130 H3 H 0.385871490 0.662316320 0.298910970 H4 H 1.362768120 0.598128490 0.858709460 H5 H 0.717098190 0.603758110 0.422192050 H6 H 0.964846760 0.416137680 0.658586170 H7 H 1.072886980 0.667577380 0.575304640 H8 H 0.675025120 0.485583880 0.375207160 H9 H 1.694875490 0.658252200 1.000877200 H10 H 1.418698330 0.724419640 0.730876910 H11 H 0.647938560 0.371879070 0.343240450 H12 H 0.924070530 0.305717140 0.613225550 H13 H 0.364030360 0.648102310 0.465473580 H14 H 0.087853510 0.714261010 0.195470180 #END data_TH5_02120 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.9381 _cell_length_b 22.6584 _cell_length_c 14.2217 _cell_angle_alpha 90.0 _cell_angle_beta 74.0054 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.824035060 0.040517910 0.329580780 C2 C 0.749410660 0.085792630 0.056618350 C3 C 1.060697870 0.029557780 0.330141870 C4 C 1.180513500 0.056009330 0.313935140 C5 C 0.812348080 0.110276580 0.201142470 C6 C 1.198124290 0.114948670 0.283215420 C7 C 0.731795310 0.026854160 0.087338660 C8 C 1.095939130 0.147497430 0.268667430 C9 C 0.739462830 0.083373040 0.402104910 C10 C 0.754708700 0.009671230 0.175602080 C11 C 0.856626750 0.149597890 0.272726290 C12 C 0.978005970 0.121047120 0.284828440 C13 C 0.582209010 0.113897910 0.548239020 C14 C 0.960362760 0.062001600 0.315605620 C15 C 0.652698450 0.069033070 0.489914790 C16 C 0.794703960 0.051231310 0.231917390 C17 C 0.789955850 0.127612760 0.114128740 C18 C 0.687926310 0.186971520 0.428440260 C19 C 0.757101500 0.142418940 0.371328380 C20 C 0.599812490 0.172836700 0.517516910 C21 C 0.438555980 0.207059690 0.666713900 C22 C 0.419268820 0.142494550 0.700366960 C23 C 0.666068540 -0.001139390 -0.060186320 C24 C 0.685377010 0.063425200 -0.093844220 C25 C 1.425884450 0.111524860 0.280027370 C26 C 1.406594710 0.046957600 0.313672150 N1 N 1.284812450 0.025299390 0.327479160 N2 N 1.318928240 0.139472450 0.267969220 N3 N 0.493554410 0.101859740 0.637361890 N4 N 0.527651700 0.216032850 0.577846510 N5 N 0.691372200 -0.013253170 0.027827290 N6 N 0.725484520 0.100919400 -0.031677920 O1 O 0.344297210 0.128569490 0.776595550 O2 O 0.379669380 0.246925140 0.714913780 O3 O 0.631217910 -0.038430390 -0.107680020 O4 O 0.666628070 0.079923310 -0.169384790 O5 O 1.527626830 0.135841210 0.265274230 O6 O 1.492269200 0.017478690 0.326940070 H1 H 0.810338820 -0.005311790 0.353466370 H2 H 1.048077480 -0.016094720 0.353917670 H3 H 1.110586720 0.193094470 0.244877610 H4 H 0.740786770 -0.036066790 0.198715430 H5 H 0.870319210 0.195426600 0.248834610 H6 H 0.638347380 0.023548220 0.514369970 H7 H 0.803296570 0.173125780 0.089683640 H8 H 0.700828140 0.232736790 0.405329880 H9 H 0.678229590 -0.055975890 0.049057300 H10 H 0.737793150 0.143319130 -0.054819320 H11 H 0.539325640 0.258796880 0.556632290 H12 H 0.479793110 0.059499560 0.660512510 H13 H 1.273558980 -0.017305290 0.349637520 H14 H 1.333107450 0.181993610 0.245771270 #END data_TH5_02121 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.9973 _cell_length_b 24.6807 _cell_length_c 13.3877 _cell_angle_alpha 90.0 _cell_angle_beta 62.6759 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.508155270 0.924449640 0.457192460 C2 C 0.536482660 0.854878720 0.151505600 C3 C 0.295384680 0.914061730 0.638171170 C4 C 0.204722120 0.879091280 0.715321370 C5 C 0.533019890 0.848138640 0.332154060 C6 C 0.220748120 0.822842040 0.701790010 C7 C 0.520461340 0.911127690 0.165034040 C8 C 0.327451220 0.801504500 0.611092640 C9 C 0.627494470 0.904573160 0.459745980 C10 C 0.510684950 0.935909690 0.262902230 C11 C 0.537815380 0.820348220 0.432148160 C12 C 0.416467380 0.836309590 0.535337770 C13 C 0.819775720 0.911355720 0.473882660 C14 C 0.400413610 0.892660520 0.548894910 C15 C 0.714804240 0.936063400 0.473523250 C16 C 0.516966530 0.904489110 0.345708430 C17 C 0.542747890 0.823350490 0.235829250 C18 C 0.746881630 0.823508310 0.446434380 C19 C 0.643552590 0.848222370 0.446185990 C20 C 0.835807140 0.855107250 0.460343540 C21 C 1.034745930 0.859465180 0.474294630 C22 C 1.017186500 0.921083200 0.489122100 C23 C 0.523308950 0.920709360 -0.020553720 C24 C 0.540848310 0.859089350 -0.035369350 C25 C 0.019764940 0.806222760 0.872686550 C26 C 0.002204360 0.867841700 0.887504420 N1 N 0.097148290 0.898536390 0.806749160 N2 N 0.128191010 0.789574020 0.780536570 N3 N 0.910562610 0.941205960 0.487460760 N4 N 0.941620130 0.832244370 0.461229070 N5 N 0.514731210 0.940903960 0.079006400 N6 N 0.545777790 0.831942950 0.052795500 O1 O 1.091705420 0.949658610 0.501321150 O2 O 1.123881650 0.836705100 0.474160820 O3 O 0.517509950 0.949226560 -0.091286290 O4 O 0.549646270 0.836268420 -0.118438660 O5 O -0.056241780 0.774800430 0.937328090 O6 O -0.088439040 0.887756460 0.964484780 H1 H 0.495695750 0.968187640 0.467710980 H2 H 0.282080050 0.957542350 0.649413960 H3 H 0.338953990 0.757899370 0.601383560 H4 H 0.498294290 0.979483330 0.272544110 H5 H 0.550276040 0.776610570 0.421621190 H6 H 0.703279310 0.979637390 0.484069120 H7 H 0.555171960 0.779838530 0.224521760 H8 H 0.760177570 0.779997320 0.436016960 H9 H 0.503190390 0.981567940 0.087578160 H10 H 0.557366340 0.791367540 0.041833360 H11 H 0.954468450 0.791670400 0.451551320 H12 H 0.900264900 0.981870650 0.497323070 H13 H 0.084268840 0.939066070 0.817614160 H14 H 0.138462990 0.748865000 0.771867390 #END data_TH5_02122 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.4926 _cell_length_b 7.613 _cell_length_c 28.8882 _cell_angle_alpha 90.0 _cell_angle_beta 61.4937 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.426333580 1.247423090 0.183013860 C2 C 0.501804050 0.764554250 0.178413240 C3 C 0.434044200 1.362866250 0.094626370 C4 C 0.425803820 1.332376350 0.051556930 C5 C 0.434299870 0.927446760 0.178213460 C6 C 0.403688780 1.174937970 0.048118690 C7 C 0.523918340 0.921989800 0.181853330 C8 C 0.389792450 1.047823000 0.087745360 C9 C 0.374167510 1.219923310 0.229444950 C10 C 0.500960490 1.083001270 0.183474560 C11 C 0.385405300 0.956047750 0.176650840 C12 C 0.398062330 1.078979360 0.130115760 C13 C 0.301070390 1.286945870 0.311261560 C14 C 0.420216410 1.236703880 0.133560730 C15 C 0.348987340 1.331880380 0.271724980 C16 C 0.456454650 1.085167400 0.181658500 C17 C 0.456707280 0.767957770 0.176591770 C18 C 0.304736220 1.016834350 0.264848750 C19 C 0.352012930 1.062197110 0.226001770 C20 C 0.278956510 1.129502720 0.307825620 C21 C 0.202573510 1.191228230 0.391995090 C22 C 0.226799060 1.363697450 0.395759970 C23 C 0.594530030 0.761448800 0.182232100 C24 C 0.570306750 0.588982620 0.178458640 C25 C 0.408426990 1.266164660 -0.036578010 C26 C 0.432656840 1.438626430 -0.032813590 N1 N 0.439038120 1.455125510 0.011240890 N2 N 0.396199180 1.150145310 0.004579790 N3 N 0.274070710 1.395058750 0.354702920 N4 N 0.231233630 1.090064110 0.348047890 N5 N 0.568783350 0.912403310 0.183565410 N6 N 0.525942890 0.607429030 0.176906180 O1 O 0.205786630 1.464126890 0.432152640 O2 O 0.161375290 1.147987470 0.425246250 O3 O 0.633337950 0.763898430 0.183899210 O4 O 0.588936570 0.447747580 0.176975390 O5 O 0.400738870 1.235072740 -0.073058340 O6 O 0.445160180 1.551211270 -0.066160330 H1 H 0.443530130 1.369840420 0.185688100 H2 H 0.451187910 1.485183550 0.096911360 H3 H 0.372699860 0.926389090 0.084705410 H4 H 0.518391250 1.204123350 0.186136660 H5 H 0.368211570 0.833623060 0.173977020 H6 H 0.365769520 1.454067980 0.274761460 H7 H 0.439898200 0.645332860 0.173932060 H8 H 0.287281620 0.895263730 0.262565910 H9 H 0.585198240 1.025014100 0.186053350 H10 H 0.510420300 0.492661570 0.174421550 H11 H 0.214778970 0.976818400 0.346107810 H12 H 0.289557090 1.509192510 0.357728400 H13 H 0.455052210 1.569440270 0.013176170 H14 H 0.380268070 1.037087370 0.001551840 #END data_TH5_02123 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 19.2162 _cell_length_b 34.3304 _cell_length_c 11.3652 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.345712530 0.869793070 0.862187740 C2 C 0.439334810 0.837382210 1.192115800 C3 C 0.215510290 0.851758860 0.830340590 C4 C 0.146491130 0.855587520 0.868404650 C5 C 0.366334330 0.878399330 1.072911320 C6 C 0.131003650 0.878450900 0.967188150 C7 C 0.454824520 0.814519640 1.093333110 C8 C 0.184519250 0.897508510 1.028012830 C9 C 0.367554780 0.912331740 0.847512070 C10 C 0.425773970 0.823747010 0.983736710 C11 C 0.317050360 0.912106520 1.045008970 C12 C 0.252495230 0.893571210 0.989849750 C13 C 0.416099600 0.968442560 0.750909830 C14 C 0.268010500 0.870667130 0.890886250 C15 C 0.399364560 0.928716330 0.750222250 C16 C 0.381850560 0.855494940 0.973950460 C17 C 0.394778990 0.869497570 1.181409630 C18 C 0.368381290 0.974466050 0.947894190 C19 C 0.352041810 0.935236400 0.946475710 C20 C 0.400616880 0.991305520 0.849695600 C21 C 0.449922990 1.050213390 0.754739690 C22 C 0.466885930 1.025167680 0.646525790 C23 C 0.530809670 0.771174870 1.211578770 C24 C 0.513836040 0.796218130 1.319795180 C25 C 0.005021620 0.863967600 0.948658710 C26 C 0.021988320 0.838919120 0.840450710 N1 N 0.091627360 0.837150720 0.810585890 N2 N 0.061625780 0.881439560 1.001943920 N3 N 0.448180630 0.986406410 0.655186480 N4 N 0.418190620 1.030695050 0.846551410 N5 N 0.499398080 0.782846490 1.108038870 N6 N 0.469397470 0.827136280 1.299391900 O1 O 0.494619380 1.038608320 0.560294750 O2 O 0.463513190 1.084521070 0.758654280 O3 O 0.568957050 0.743298700 1.217268800 O4 O 0.537835190 0.789203400 1.415645900 O5 O -0.053758380 0.867962140 0.984156830 O6 O -0.022655260 0.822041570 0.785803870 H1 H 0.357756890 0.852014940 0.785377710 H2 H 0.226939710 0.833991710 0.753765630 H3 H 0.171970600 0.915136960 1.104379100 H4 H 0.438099110 0.805859120 0.907818190 H5 H 0.305009690 0.929883000 1.121824130 H6 H 0.411573470 0.911276090 0.673306020 H7 H 0.383127110 0.887007890 1.258427430 H8 H 0.356620410 0.992422520 1.023921020 H9 H 0.511069200 0.766066400 1.037492510 H10 H 0.458692540 0.843374410 1.371515880 H11 H 0.407328850 1.047577450 0.917244710 H12 H 0.459687800 0.970267390 0.583212640 H13 H 0.102007150 0.820535470 0.739112390 H14 H 0.049635780 0.897848570 1.073131250 #END data_TH5_02124 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.0069 _cell_length_b 27.243 _cell_length_c 23.7673 _cell_angle_alpha 90.0 _cell_angle_beta 101.7013 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.263387010 0.639055370 0.084756840 C2 C -0.061308640 0.675783940 -0.020896230 C3 C 0.264144350 0.602237160 0.185884440 C4 C 0.228728920 0.564431880 0.218187660 C5 C 0.083415580 0.617936370 0.020778140 C6 C 0.161972840 0.525897960 0.190436470 C7 C 0.005447740 0.714317980 0.006852790 C8 C 0.130559570 0.525129840 0.130353350 C9 C 0.322111710 0.610364080 0.043751820 C10 C 0.111866080 0.704454730 0.041770010 C11 C 0.139839410 0.567740410 0.033396750 C12 C 0.165877000 0.562590240 0.098801410 C13 C 0.470770120 0.589263460 -0.006210760 C14 C 0.232755700 0.601193290 0.126602730 C15 C 0.429193270 0.619171780 0.032860560 C16 C 0.150291640 0.656539860 0.048578520 C17 C -0.021718670 0.627344750 -0.013759410 C18 C 0.295609370 0.542067830 -0.022675390 C19 C 0.255233640 0.571761490 0.015948630 C20 C 0.404011910 0.550731790 -0.033965080 C21 C 0.554124210 0.527175130 -0.086758460 C22 C 0.627253310 0.569386050 -0.056356330 C23 C -0.140596560 0.775751080 -0.034816090 C24 C -0.213731240 0.733537520 -0.065210290 C25 C 0.154669260 0.486209460 0.283542400 C26 C 0.227790440 0.528424010 0.313942890 N1 N 0.257970270 0.563713400 0.278028350 N2 N 0.128653080 0.489068380 0.224270970 N3 N 0.578085810 0.596548180 -0.018736930 N4 N 0.448763030 0.521907680 -0.072502860 N5 N -0.037297380 0.761931740 -0.001464470 N6 N -0.166608980 0.687286760 -0.055222090 O1 O 0.721013890 0.578002700 -0.064946800 O2 O 0.586968270 0.500620270 -0.120669250 O3 O -0.171744320 0.817943320 -0.039913210 O4 O -0.305815260 0.740559720 -0.095623830 O5 O 0.122482060 0.453002980 0.309870860 O6 O 0.256513480 0.530390690 0.365599440 H1 H 0.315293470 0.669019080 0.106334170 H2 H 0.315805420 0.631896610 0.207788340 H3 H 0.078863090 0.495131830 0.109293190 H4 H 0.162874270 0.734550630 0.063060370 H5 H 0.087926880 0.537779320 0.011817200 H6 H 0.481556160 0.648902590 0.054115560 H7 H -0.074060790 0.597781720 -0.035434600 H8 H 0.244614840 0.512143580 -0.044390790 H9 H 0.009954100 0.790141340 0.018296100 H10 H -0.215774920 0.659841960 -0.075534860 H11 H 0.401542830 0.493941470 -0.092874170 H12 H 0.627276310 0.624235900 0.000971170 H13 H 0.306136040 0.591300400 0.298675970 H14 H 0.080416740 0.460999060 0.204839020 #END data_TH5_02125 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 9.701 _cell_length_b 12.4664 _cell_length_c 16.9064 _cell_angle_alpha 115.2173 _cell_angle_beta 104.9201 _cell_angle_gamma 112.1943 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.819922050 0.466658240 0.263422660 C2 C 1.347977520 0.800577600 0.493610540 C3 C 0.618388360 0.542777920 0.209522630 C4 C 0.583355840 0.613152290 0.169262340 C5 C 1.113941020 0.648528230 0.322980530 C6 C 0.693418120 0.678226290 0.140998740 C7 C 1.237919080 0.735501610 0.521874050 C8 C 0.838630430 0.672997790 0.152968730 C9 C 0.834241660 0.361368700 0.181897870 C10 C 1.064769540 0.626232940 0.449997360 C11 C 1.023618230 0.587092680 0.211115920 C12 C 0.872251940 0.603322660 0.192768660 C13 C 0.779024960 0.134374790 0.063110450 C14 C 0.761988760 0.538128540 0.221081440 C15 C 0.751827140 0.216293220 0.137139850 C16 C 1.003682300 0.583336740 0.351295400 C17 C 1.285007810 0.756454050 0.393439220 C18 C 0.972078310 0.346508190 0.080590650 C19 C 0.944507920 0.426560590 0.153585360 C20 C 0.889095820 0.199449090 0.034851450 C21 C 0.837316380 -0.031484790 -0.088921040 C22 C 0.716743300 -0.102769990 -0.057961900 C23 C 1.474018560 0.889164410 0.699075060 C24 C 1.594581420 0.960462750 0.668115160 C25 C 0.514466230 0.758641750 0.086290390 C26 C 0.393904810 0.687365380 0.117259670 N1 N 0.440414780 0.621001290 0.156035850 N2 N 0.653621200 0.747060820 0.101286970 N3 N 0.699167230 -0.012201110 0.015633190 N4 N 0.912396440 0.113859000 -0.039105850 N5 N 1.306056720 0.782778820 0.622342980 N6 N 1.519258100 0.908831030 0.567591100 O1 O 0.642974020 -0.229103310 -0.095614300 O2 O 0.863973470 -0.098433870 -0.152378140 O3 O 1.523458990 0.924183760 0.784580490 O4 O 1.744460480 1.054894430 0.727829310 O5 O 0.488654300 0.820290380 0.051383430 O6 O 0.267658260 0.689643600 0.108164030 H1 H 0.734344390 0.416059140 0.285401570 H2 H 0.532362890 0.492744860 0.231160220 H3 H 0.923008580 0.723719870 0.130853000 H4 H 0.980649230 0.576560970 0.472663310 H5 H 1.109206670 0.637697820 0.189144460 H6 H 0.666365510 0.164873240 0.158468720 H7 H 1.371286530 0.807526920 0.372345400 H8 H 1.057032840 0.395838370 0.058169620 H9 H 1.228130530 0.736787030 0.643880920 H10 H 1.600281860 0.956833480 0.548309520 H11 H 0.991509090 0.159344890 -0.060303520 H12 H 0.619324910 -0.060696310 0.035258320 H13 H 0.359765050 0.574525040 0.176116900 H14 H 0.731917840 0.794554630 0.080536610 #END data_TH5_02126 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 25.8995 _cell_length_b 12.5905 _cell_length_c 11.5591 _cell_angle_alpha 90.0 _cell_angle_beta 131.7009 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.270209010 0.505446270 0.996395580 C2 C 0.435873620 0.304011770 1.125965660 C3 C 0.160955460 0.519531580 0.702933920 C4 C 0.105673190 0.467204270 0.566741080 C5 C 0.324090620 0.332105920 1.045362310 C6 C 0.097581960 0.357239920 0.568015570 C7 C 0.443966460 0.413975070 1.124697000 C8 C 0.144765600 0.299487600 0.705482680 C9 C 0.260838810 0.472122200 1.108623120 C10 C 0.391655410 0.483232610 1.083414160 C11 C 0.255235370 0.301933070 0.998755460 C12 C 0.199181350 0.351760470 0.839375830 C13 C 0.250706690 0.494829460 1.299449730 C14 C 0.207286380 0.461923940 0.838099720 C15 C 0.259860310 0.538368270 1.202587290 C16 C 0.332197210 0.442267910 1.044087580 C17 C 0.375461680 0.263186000 1.085956290 C18 C 0.243677160 0.318326390 1.205152060 C19 C 0.252735470 0.361958510 1.109904870 C20 C 0.242620300 0.384865000 1.300733170 C21 C 0.231789950 0.403125530 1.497476550 C22 C 0.240650750 0.523586500 1.496074690 C23 C 0.559576210 0.390163850 1.207755880 C24 C 0.550708010 0.269701110 1.209131890 C25 C -0.007525490 0.357531580 0.288353630 C26 C 0.001341420 0.477992080 0.286954900 N1 N 0.057521220 0.521478680 0.427402950 N2 N 0.041847770 0.308462740 0.429870190 N3 N 0.249319200 0.558016180 1.396410190 N4 N 0.233657320 0.344997880 1.398900530 N5 N 0.504906170 0.451085360 1.165312390 N6 N 0.489232010 0.238072520 1.167783310 O1 O 0.240032000 0.583471590 1.576710350 O2 O 0.223776950 0.362655870 1.579259250 O3 O 0.610851220 0.428345650 1.241522400 O4 O 0.594590740 0.207521530 1.244026020 O5 O -0.054448770 0.309634390 0.173424830 O6 O -0.038190410 0.530453380 0.170857100 H1 H 0.276502410 0.590951130 0.995407790 H2 H 0.166750000 0.604680860 0.700699490 H3 H 0.138034770 0.214388060 0.705218150 H4 H 0.398434140 0.568226550 1.082798250 H5 H 0.248947190 0.216426980 0.999748040 H6 H 0.266073480 0.623597910 1.202472300 H7 H 0.369713430 0.177932210 1.087316680 H8 H 0.237371890 0.233306530 1.207025570 H9 H 0.511491250 0.530307570 1.164936430 H10 H 0.484125860 0.158477450 1.169227530 H11 H 0.227747350 0.265740510 1.401086860 H12 H 0.255096790 0.637575530 1.396756690 H13 H 0.062696710 0.600920440 0.424678440 H14 H 0.035332000 0.229089210 0.428988510 #END data_TH5_02127 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.2401 _cell_length_b 10.8915 _cell_length_c 22.093 _cell_angle_alpha 90.0 _cell_angle_beta 102.4762 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.690098130 0.130868300 0.806289200 C2 C 0.506492010 0.314314090 0.862359880 C3 C 0.687634370 0.121186780 0.688154420 C4 C 0.686470400 0.185603340 0.633053160 C5 C 0.622296890 0.314433910 0.826981100 C6 C 0.686466280 0.314310440 0.633050310 C7 C 0.506496860 0.185608260 0.862365080 C8 C 0.687623790 0.378735320 0.688148140 C9 C 0.759220040 0.185506100 0.849553390 C10 C 0.564890860 0.121186970 0.844526760 C11 C 0.690089770 0.369068880 0.806284400 C12 C 0.688765020 0.314434960 0.742322950 C13 C 0.877299100 0.185633750 0.923476410 C14 C 0.688770690 0.185495190 0.742326050 C15 C 0.817761610 0.121208420 0.886201770 C16 C 0.622300980 0.185495430 0.826984790 C17 C 0.564881840 0.378739190 0.844517770 C18 C 0.817750440 0.378753950 0.886201980 C19 C 0.759214970 0.314446160 0.849552540 C20 C 0.877293000 0.314340210 0.923477210 C21 C 0.999008370 0.320495450 0.999668720 C22 C 0.999013720 0.179503020 0.999669520 C23 C 0.387135730 0.179460960 0.898846530 C24 C 0.387126730 0.320455160 0.898835400 C25 C 0.684072050 0.320445240 0.520410210 C26 C 0.684070500 0.179451430 0.520412460 N1 N 0.685287880 0.125291130 0.577185640 N2 N 0.685278530 0.374614020 0.577179490 N3 N 0.937671530 0.125331000 0.961270060 N4 N 0.937658110 0.374654990 0.961273320 N5 N 0.447290930 0.125299460 0.880455290 N6 N 0.447284870 0.374619500 0.880450560 O1 O 1.049273580 0.120777500 1.031133130 O2 O 1.049269980 0.379231440 1.031123110 O3 O 0.337858590 0.120726380 0.913922130 O4 O 0.337837580 0.379186660 0.913894250 O5 O 0.683062610 0.379175480 0.473895170 O6 O 0.683051950 0.120714380 0.473898010 H1 H 0.690100370 0.030789320 0.806292740 H2 H 0.687629410 0.021553880 0.687654080 H3 H 0.687608450 0.478368150 0.687642150 H4 H 0.564359710 0.021554090 0.844691720 H5 H 0.690082650 0.469147860 0.806282910 H6 H 0.818309920 0.021575430 0.886541490 H7 H 0.564346100 0.478372120 0.844679520 H8 H 0.818288550 0.478387040 0.886543540 H9 H 0.446529980 0.032356260 0.880695840 H10 H 0.446514530 0.467562640 0.880678810 H11 H 0.938438310 0.467598410 0.961761680 H12 H 0.938455710 0.032387820 0.961762940 H13 H 0.685264010 0.032347730 0.576461470 H14 H 0.685257580 0.467557320 0.576451840 #END data_TH5_02128 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.448 _cell_length_b 8.967 _cell_length_c 36.005 _cell_angle_alpha 90.0 _cell_angle_beta 60.7916 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.817950530 0.123774170 0.396023280 C2 C 0.775768890 0.567282000 0.446529670 C3 C 0.577548060 -0.022854740 0.416485700 C4 C 0.444783340 -0.029849400 0.415773030 C5 C 0.767688580 0.390668000 0.397430220 C6 C 0.406262740 0.084757470 0.396611150 C7 C 0.814294260 0.452678200 0.465690640 C8 C 0.500464220 0.206480640 0.378143170 C9 C 0.928646610 0.143715770 0.348856960 C10 C 0.829516990 0.306206180 0.450533510 C11 C 0.746660360 0.335880600 0.360560340 C12 C 0.631284280 0.212500460 0.378989320 C13 C 1.145668830 0.094804140 0.282160190 C14 C 0.669875830 0.097684910 0.398185070 C15 C 1.055498130 0.062155250 0.325373270 C16 C 0.806280090 0.275856120 0.416626410 C17 C 0.752427340 0.535539760 0.412190100 C18 C 0.978428130 0.291496350 0.287030490 C19 C 0.890059900 0.258533540 0.329660560 C20 C 1.107154820 0.209417100 0.262998790 C21 C 1.329041560 0.164353390 0.193352360 C22 C 1.371234700 0.038803350 0.214343200 C23 C 0.824458410 0.629371400 0.517192360 C24 C 0.782241530 0.754914910 0.496204520 C25 C 0.172418920 -0.041316620 0.413855050 C26 C 0.214611590 -0.166858150 0.434849140 N1 N 0.347761030 -0.148799290 0.433756790 N2 N 0.273139490 0.073210390 0.396638420 N3 N 1.274688650 0.016039600 0.257047940 N4 N 1.200083770 0.238066210 0.219929910 N5 N 0.836458290 0.489329660 0.499763370 N6 N 0.761842310 0.711334680 0.462643680 O1 O 1.481194860 -0.034357050 0.194706420 O2 O 1.403836310 0.195771940 0.156226370 O3 O 0.845499870 0.652295270 0.546819760 O4 O 0.768093220 0.882428880 0.508349640 O5 O 0.059025380 -0.043315470 0.412618120 O6 O 0.136363410 -0.273442870 0.451107030 H1 H 0.847905200 0.034661820 0.410923250 H2 H 0.606333360 -0.112162360 0.431398820 H3 H 0.469606790 0.294611800 0.363391760 H4 H 0.859372090 0.218303190 0.465593340 H5 H 0.716707170 0.425001050 0.345662350 H6 H 1.086311520 -0.026793480 0.339899330 H7 H 0.722647900 0.625071810 0.397582300 H8 H 0.949614140 0.379995430 0.271890740 H9 H 0.864338660 0.407740520 0.513923720 H10 H 0.734070340 0.795261700 0.449132200 H11 H 1.173706780 0.320502380 0.205650260 H12 H 1.303945150 -0.067043640 0.270443870 H13 H 0.374075790 -0.232395270 0.447716580 H14 H 0.243826680 0.155127120 0.382919240 #END data_TH5_02129 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 12.4448 _cell_length_b 12.1572 _cell_length_c 19.3436 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.271455760 0.069994150 0.159927480 C2 C 0.424245580 0.122889600 -0.036966450 C3 C 0.294018080 0.222117110 0.253485250 C4 C 0.278045070 0.332175460 0.272387960 C5 C 0.283326700 0.155246860 0.045680520 C6 C 0.228542470 0.405189610 0.226217090 C7 C 0.473746430 0.049872990 0.009202510 C8 C 0.194964250 0.368222660 0.161094640 C9 C 0.157775950 0.034535450 0.139947170 C10 C 0.427492040 0.029609660 0.074007370 C11 C 0.179841260 0.205122200 0.074477500 C12 C 0.211044610 0.259466690 0.142855090 C13 C -0.000568910 -0.078932120 0.139239740 C14 C 0.260634720 0.186320040 0.189109970 C15 C 0.104028400 -0.058227110 0.162685700 C16 C 0.332918220 0.082100360 0.091933740 C17 C 0.328435180 0.175720730 -0.018381700 C18 C 0.004975620 0.087868170 0.070290910 C19 C 0.108184670 0.107679160 0.093690750 C20 C -0.050069240 -0.005922950 0.093065330 C21 C -0.215606380 -0.119457190 0.090181420 C22 C -0.161379420 -0.199437680 0.140761570 C23 C 0.621307700 0.013083430 -0.073834090 C24 C 0.567086030 0.093079140 -0.124408630 C25 C 0.244201380 0.558959240 0.309889500 C26 C 0.298437360 0.478976940 0.360465730 N1 N 0.310175320 0.372503450 0.336617720 N2 N 0.214283960 0.513942610 0.247178400 N3 N -0.058307420 -0.171187740 0.160535630 N4 N -0.154195330 -0.029759960 0.071086710 N5 N 0.568966360 -0.000849070 -0.011440660 N6 N 0.473071800 0.140586180 -0.100878460 O1 O -0.206167950 -0.281075990 0.161547620 O2 O -0.305578320 -0.134452760 0.068838470 O3 O 0.703841550 -0.034002080 -0.087966760 O4 O 0.604453020 0.112650720 -0.180672720 O5 O 0.229077310 0.654339470 0.324272850 O6 O 0.328509300 0.507723590 0.416983310 H1 H 0.309948590 0.013218810 0.195827150 H2 H 0.332415510 0.166266650 0.289610710 H3 H 0.156726450 0.425415610 0.125736920 H4 H 0.466462330 -0.027059310 0.109367320 H5 H 0.141354280 0.261895460 0.038573930 H6 H 0.141618380 -0.115266970 0.198426720 H7 H 0.290762610 0.232091240 -0.054504090 H8 H -0.034071010 0.143861940 0.034542900 H9 H 0.605642240 -0.053794530 0.021351270 H10 H 0.438258550 0.193103340 -0.134764520 H11 H -0.190992650 0.022212600 0.037740800 H12 H -0.023607670 -0.224666910 0.193871240 H13 H 0.346053170 0.320748090 0.370507330 H14 H 0.178655920 0.567636770 0.214388970 #END data_TH5_02130 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.2151 _cell_length_b 24.6393 _cell_length_c 24.596 _cell_angle_alpha 90.0 _cell_angle_beta 89.4395 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.339647870 0.659529410 0.385679940 C2 C 0.357187040 0.523645520 0.275900860 C3 C 0.191097040 0.656503130 0.462207080 C4 C 0.148497540 0.629580260 0.507918480 C5 C 0.390968170 0.566494260 0.361994990 C6 C 0.198341360 0.581955590 0.526636480 C7 C 0.307347020 0.571270110 0.257181880 C8 C 0.290834480 0.561203170 0.499661750 C9 C 0.458970980 0.667999530 0.401807830 C10 C 0.299407870 0.616735310 0.291215730 C11 C 0.431894840 0.571389310 0.420320990 C12 C 0.332341150 0.588029930 0.454576590 C13 C 0.626725810 0.716957720 0.415792300 C14 C 0.282408540 0.635741290 0.435825420 C15 C 0.517211410 0.716086310 0.399381780 C16 C 0.341035720 0.614204580 0.343242750 C17 C 0.399144470 0.521434460 0.328673610 C18 C 0.616955140 0.620787540 0.436831340 C19 C 0.508906840 0.620288410 0.420557860 C20 C 0.676572510 0.669332710 0.434506680 C21 C 0.851816800 0.717569380 0.449803210 C22 C 0.797213020 0.769740120 0.429300550 C23 C 0.270215080 0.529335170 0.167556940 C24 C 0.324804590 0.477161890 0.188064840 C25 C 0.062621590 0.573367150 0.601814670 C26 C 0.008014460 0.625535810 0.581307120 N1 N 0.056647940 0.648764430 0.535994320 N2 N 0.153200450 0.556508530 0.572253280 N3 N 0.689112720 0.764326140 0.414164410 N4 N 0.785674370 0.672068710 0.450415030 N5 N 0.266744670 0.571655770 0.204401990 N6 N 0.363299960 0.479402240 0.240661360 O1 O 0.845849230 0.812328060 0.426705360 O2 O 0.945937410 0.716695590 0.464297980 O3 O 0.233137380 0.532816780 0.122373480 O4 O 0.333194870 0.437174420 0.159969610 O5 O 0.028327810 0.549019140 0.641021450 O6 O -0.071781300 0.644648420 0.603424950 H1 H 0.300891690 0.696560690 0.371123960 H2 H 0.151898200 0.693342450 0.448050170 H3 H 0.328800270 0.524307860 0.514482910 H4 H 0.260667220 0.653403880 0.276329190 H5 H 0.470650280 0.534356270 0.434872970 H6 H 0.479396650 0.753178920 0.384959060 H7 H 0.437575250 0.484370730 0.342766640 H8 H 0.656314340 0.584145840 0.451381830 H9 H 0.230534630 0.605764240 0.190313930 H10 H 0.399065110 0.444726670 0.253610580 H11 H 0.822780640 0.638002480 0.464024430 H12 H 0.654230700 0.799041610 0.400738810 H13 H 0.019756280 0.683110560 0.522950250 H14 H 0.188302930 0.522075630 0.586247260 #END data_TH5_02131 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 33.3779 _cell_length_b 33.3779 _cell_length_c 12.5642 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.671797470 0.111114460 0.149281540 C2 C 0.739593570 0.199163620 -0.024678120 C3 C 0.707957080 0.073827070 0.303791340 C4 C 0.727984380 0.076495640 0.401551410 C5 C 0.702138740 0.177328940 0.128253490 C6 C 0.733878400 0.113948340 0.449548510 C7 C 0.733698590 0.161711910 -0.072677210 C8 C 0.719752430 0.148771620 0.399834270 C9 C 0.632549140 0.132878810 0.173524090 C10 C 0.711860220 0.131938400 -0.019610260 C11 C 0.682705810 0.180429060 0.238109320 C12 C 0.700018930 0.145866880 0.303354430 C13 C 0.561230920 0.142939710 0.180156280 C14 C 0.694113540 0.108346390 0.255271660 C15 C 0.594245140 0.119137710 0.152812830 C16 C 0.696233880 0.139809150 0.080168960 C17 C 0.723655890 0.206883060 0.076439160 C18 C 0.606038630 0.194083340 0.248845290 C19 C 0.638453600 0.170399980 0.221604460 C20 C 0.567124640 0.180393480 0.228146360 C21 C 0.493888270 0.192514730 0.237239960 C22 C 0.487432010 0.151486340 0.184665360 C23 C 0.772023000 0.182468990 -0.232573590 C24 C 0.778483980 0.223495220 -0.179987630 C25 C 0.769078230 0.082871150 0.602561170 C26 C 0.762624350 0.041843470 0.549977850 N1 N 0.742540800 0.042645430 0.453821470 N2 N 0.753959070 0.115196260 0.546797860 N3 N 0.522004170 0.130516260 0.161038150 N4 N 0.533421340 0.203070580 0.253998490 N5 N 0.750089030 0.155344060 -0.173335220 N6 N 0.761505380 0.227894150 -0.080358840 O1 O 0.454385540 0.138663670 0.165570270 O2 O 0.466220550 0.213869870 0.261962250 O3 O 0.785268130 0.174689670 -0.319561720 O4 O 0.797116050 0.249894200 -0.223158960 O5 O 0.786195090 0.086392800 0.686686110 O6 O 0.774367840 0.011183810 0.590288330 H1 H 0.667214450 0.081992800 0.111957710 H2 H 0.703549230 0.044687860 0.267311280 H3 H 0.724471790 0.177617110 0.437661850 H4 H 0.707470620 0.103046820 -0.057469820 H5 H 0.687290240 0.209551810 0.275425950 H6 H 0.589354400 0.090190520 0.115693500 H7 H 0.728390390 0.235976350 0.112889190 H8 H 0.610272800 0.223123120 0.286023730 H9 H 0.746078360 0.128444130 -0.209010790 H10 H 0.766011100 0.255083530 -0.046706220 H11 H 0.537204490 0.230182860 0.288702200 H12 H 0.517275510 0.103537400 0.126419230 H13 H 0.738514410 0.015388930 0.420122710 H14 H 0.758441320 0.142030550 0.582426610 #END data_TH5_02132 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.3529 _cell_length_b 10.8698 _cell_length_c 21.8386 _cell_angle_alpha 90.0 _cell_angle_beta 57.9884 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.094443930 0.303513100 0.776363930 C2 C 0.064453200 -0.034810950 0.702242880 C3 C 0.014863020 0.421827480 0.879040830 C4 C -0.028164930 0.420855970 0.950051140 C5 C 0.073437910 0.084252610 0.787862510 C6 C -0.039193660 0.316023290 0.993231380 C7 C 0.075483610 0.070019030 0.659061300 C8 C -0.007207000 0.212051490 0.965445810 C9 C 0.138573310 0.268962260 0.787427530 C10 C 0.085538750 0.182575550 0.680600620 C11 C 0.074032970 0.109496350 0.856277600 C12 C 0.035179420 0.213791830 0.895303580 C13 C 0.221953790 0.285843560 0.775042420 C14 C 0.046228680 0.318814930 0.852045790 C15 C 0.185424460 0.329755230 0.759696190 C16 C 0.084487020 0.189272940 0.744603870 C17 C 0.063467020 -0.027199670 0.767010020 C18 C 0.163358890 0.119975120 0.846093990 C19 C 0.127525720 0.163937230 0.830683650 C20 C 0.210927020 0.181006430 0.818218210 C21 C 0.296353840 0.193508880 0.807479790 C22 C 0.308433960 0.308350870 0.760180400 C23 C 0.066749970 -0.047809860 0.568776780 C24 C 0.054661690 -0.162646150 0.616084420 C25 C -0.116402200 0.416285660 1.096266860 C26 C -0.104322960 0.531122290 1.048962520 N1 N -0.061030330 0.522190870 0.979902500 N2 N -0.082395270 0.319115510 1.063548320 N3 N 0.269755100 0.343646880 0.748459460 N4 N 0.248395250 0.140558670 0.832095250 N5 N 0.076052960 0.058216430 0.595073140 N6 N 0.054690150 -0.144855540 0.678718250 O1 O 0.348958920 0.363414030 0.735190140 O2 O 0.326810790 0.152909340 0.821905480 O3 O 0.067968260 -0.050695830 0.512637190 O4 O 0.045802590 -0.261201610 0.599362780 O5 O -0.153105660 0.411901450 1.157659370 O6 O -0.130965820 0.622408290 1.070941550 H1 H 0.103020170 0.385026050 0.742786570 H2 H 0.023059020 0.503450530 0.846066460 H3 H -0.016087770 0.131369670 0.999322790 H4 H 0.094034320 0.263177760 0.646780140 H5 H 0.065456720 0.027977860 0.889850860 H6 H 0.194344300 0.410988880 0.726216130 H7 H 0.054889090 -0.108900470 0.800041390 H8 H 0.155207050 0.038896600 0.879458730 H9 H 0.083961240 0.133128290 0.563322250 H10 H 0.046663600 -0.221343930 0.709336620 H11 H 0.240984250 0.064968250 0.863194500 H12 H 0.278272170 0.419460340 0.717193930 H13 H -0.053563770 0.598564020 0.949366450 H14 H -0.090854140 0.244088800 1.095379350 #END data_TH5_02133 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.3871 _cell_length_b 7.458 _cell_length_c 30.8429 _cell_angle_alpha 90.0 _cell_angle_beta 62.7612 _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 0.850107980 0.037958420 0.134268650 C2 C 0.613112130 0.202975410 0.275590790 C3 C 0.846164630 0.181333000 0.058191490 C4 C 0.850820450 0.337760480 0.032107050 C5 C 0.773539150 0.249385850 0.202230150 C6 C 0.862980420 0.504974670 0.049646140 C7 C 0.600953310 0.035759820 0.258053050 C8 C 0.870494010 0.515936640 0.093288630 C9 C 0.950813480 0.051564170 0.139245820 C10 C 0.675752830 -0.024611340 0.212275130 C11 C 0.872611620 0.347424090 0.166729180 C12 C 0.865820670 0.360883090 0.118804150 C13 C 1.114035630 -0.046306980 0.135056760 C14 C 0.853640860 0.193366330 0.101232830 C15 C 1.025652690 -0.080571680 0.128397510 C16 C 0.761357280 0.081869970 0.184660080 C17 C 0.700084730 0.310000670 0.247370330 C18 C 1.049980930 0.254019470 0.163498650 C19 C 0.962994140 0.219078330 0.156818340 C20 C 1.126192760 0.120901550 0.152598980 C21 C 1.295010800 0.027852640 0.149096630 C22 C 1.281691320 -0.155319380 0.129881560 C23 C 0.435030310 -0.019923080 0.332856060 C24 C 0.448344950 0.163264860 0.352066340 C25 C 0.860610540 0.661643620 -0.020778850 C26 C 0.847281350 0.478467930 -0.039990180 N1 N 0.843663500 0.333157680 -0.011458170 N2 N 0.867217070 0.657074750 0.022517570 N3 N 1.191783070 -0.174771660 0.124687030 N4 N 1.215331070 0.149134430 0.158670750 N5 N 0.513239320 -0.066242080 0.287350760 N6 N 0.536797160 0.257669400 0.321325590 O1 O 1.345610160 -0.273340070 0.120087580 O2 O 1.370034780 0.062444720 0.155302630 O3 O 0.361218670 -0.115938680 0.356089120 O4 O 0.385619830 0.219877940 0.391301200 O5 O 0.864915020 0.799348970 -0.042193940 O6 O 0.840470010 0.463564410 -0.077408360 H1 H 0.840651410 -0.092064310 0.120632020 H2 H 0.836741900 0.052554980 0.044295340 H3 H 0.879891890 0.646043020 0.106547650 H4 H 0.665599560 -0.154265520 0.199036280 H5 H 0.882061440 0.477444130 0.180369250 H6 H 1.016993080 -0.210460850 0.114798550 H7 H 0.708760110 0.439227770 0.261285680 H8 H 1.060142220 0.383005300 0.177059640 H9 H 0.503400040 -0.187304230 0.275172580 H10 H 0.544515280 0.378118540 0.334474650 H11 H 1.225194680 0.269234610 0.171308450 H12 H 1.184081800 -0.296172860 0.111994830 H13 H 0.834847610 0.213365890 -0.024578150 H14 H 0.875975610 0.778783030 0.034725150 #END data_TH5_02134 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.5101 _cell_length_b 12.6373 _cell_length_c 17.4641 _cell_angle_alpha 101.5191 _cell_angle_beta 129.4149 _cell_angle_gamma 103.9438 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.106788040 0.121330150 0.372433320 C2 C -0.346798880 -0.138634150 0.035081050 C3 C 0.333411400 0.250168130 0.397850650 C4 C 0.387912760 0.335292940 0.374492960 C5 C -0.146688140 0.067441880 0.188724900 C6 C 0.292343590 0.382067180 0.308775250 C7 C -0.251234160 -0.185409530 0.100798580 C8 C 0.142171640 0.343762710 0.266343790 C9 C 0.064576200 0.190115860 0.423422820 C10 C -0.102451710 -0.104933250 0.211194390 C11 C -0.070085340 0.207894450 0.250807330 C12 C 0.089300890 0.259713170 0.289798400 C13 C 0.061647700 0.273726840 0.558112480 C14 C 0.185044170 0.212856300 0.355636800 C15 C 0.110917280 0.208179220 0.523060240 C16 C -0.050948740 0.020582560 0.254560550 C17 C -0.293687250 -0.011331930 0.079688190 C18 C -0.080333100 0.301764400 0.391552880 C19 C -0.031170820 0.236971090 0.357584590 C20 C -0.033930200 0.320493790 0.492391850 C21 C -0.041406670 0.408878030 0.628155470 C22 C 0.063290120 0.357642970 0.700147590 C23 C -0.453047750 -0.400021870 -0.054491250 C24 C -0.557730590 -0.348779500 -0.126486800 C25 C 0.496964380 0.510432860 0.325107990 C26 C 0.601651510 0.459185790 0.397091770 N1 N 0.536450290 0.375941720 0.414946710 N2 N 0.351319570 0.466548430 0.287641110 N3 N 0.104980190 0.294538870 0.657799820 N4 N -0.080173740 0.385129330 0.530486620 N5 N -0.308810830 -0.312666260 0.053006880 N6 N -0.493938310 -0.222057530 -0.074293400 O1 O 0.105692460 0.371870520 0.787488760 O2 O -0.086204460 0.465808440 0.655529230 O3 O -0.494663830 -0.509063240 -0.089912150 O4 O -0.686552000 -0.415127380 -0.221893410 O5 O 0.539710960 0.583836200 0.303134370 O6 O 0.731610290 0.489883610 0.435080930 H1 H 0.181096330 0.084956950 0.423532070 H2 H 0.408328210 0.214526320 0.448813150 H3 H 0.069124900 0.380532930 0.215556590 H4 H -0.029393880 -0.142091520 0.261357720 H5 H -0.144403110 0.244258350 0.199702020 H6 H 0.184892020 0.172361120 0.574555590 H7 H -0.368590970 0.023927320 0.028108610 H8 H -0.154336090 0.338350130 0.341297090 H9 H -0.241127740 -0.347808300 0.099448620 H10 H -0.564270420 -0.189640990 -0.122767740 H11 H -0.149206250 0.419460590 0.483923570 H12 H 0.173971460 0.261312660 0.706147700 H13 H 0.606799240 0.342961560 0.462514560 H14 H 0.283650650 0.501134380 0.240306510 #END data_TH5_02135 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 21.912 _cell_length_b 12.243 _cell_length_c 22.5743 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.989835400 0.417520710 0.280116650 C2 C 1.033881890 0.666891170 0.407603100 C3 C 0.932197060 0.245477170 0.318290480 C4 C 0.880117320 0.202700320 0.345844870 C5 C 0.963747380 0.572535430 0.343563360 C6 C 0.833061190 0.272647460 0.364033480 C7 C 1.080938450 0.596947760 0.389413440 C8 C 0.838036440 0.385444520 0.354688390 C9 C 0.961960690 0.482262300 0.228927060 C10 C 1.069149250 0.514326720 0.348010700 C11 C 0.902748350 0.546974080 0.313778960 C12 C 0.889595450 0.426977890 0.327462750 C13 C 0.948429400 0.542224320 0.128306720 C14 C 0.936736080 0.356904060 0.309240170 C15 C 0.978782330 0.477009670 0.169948120 C16 C 1.010888560 0.502463750 0.325341790 C17 C 0.974985140 0.654291600 0.384409010 C18 C 0.884626470 0.616984790 0.206343900 C19 C 0.914820880 0.552339230 0.247148570 C20 C 0.901376310 0.612177070 0.146495370 C21 C 0.885221800 0.677248060 0.043630030 C22 C 0.936767920 0.600620730 0.023705480 C23 C 1.155437630 0.690950310 0.454563470 C24 C 1.103887040 0.767565310 0.474493970 C25 C 0.772505770 0.116974310 0.402632180 C26 C 0.824056240 0.040350910 0.382711460 N1 N 0.873243810 0.091055150 0.356034480 N2 N 0.782090080 0.226551740 0.391269360 N3 N 0.963580880 0.540070200 0.068332100 N4 N 0.872433500 0.675582300 0.103566750 N5 N 1.138823550 0.612448120 0.413640930 N6 N 1.047670140 0.747943900 0.448872810 O1 O 0.952498090 0.594195720 -0.027427680 O2 O 0.858001350 0.734647140 0.009094810 O3 O 1.206747610 0.699237310 0.473515360 O4 O 1.112246910 0.839673490 0.510055820 O5 O 0.726962400 0.083238360 0.426525160 O6 O 0.821464280 -0.057221730 0.390013260 H1 H 1.026426040 0.363134040 0.265973900 H2 H 0.968362190 0.190620330 0.304377270 H3 H 0.801349890 0.438880360 0.368937990 H4 H 1.105898810 0.460615220 0.334226530 H5 H 0.866160970 0.601365510 0.327924230 H6 H 1.015144530 0.423134300 0.155404810 H7 H 0.938881710 0.708874100 0.398783090 H8 H 0.848140740 0.671412870 0.219960940 H9 H 1.173269210 0.562567340 0.400927320 H10 H 1.014151810 0.799074580 0.462433110 H11 H 0.838363430 0.726490720 0.116033770 H12 H 0.997473200 0.489958060 0.054531180 H13 H 0.906853610 0.039523350 0.343150620 H14 H 0.747734920 0.276039390 0.404648630 #END data_TH5_02136 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.377 _cell_length_b 20.2517 _cell_length_c 30.6211 _cell_angle_alpha 90.0 _cell_angle_beta 120.4429 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.161938010 0.449769420 0.191878780 C2 C 0.245472210 0.243792490 0.195539110 C3 C 0.275440960 0.533799890 0.168952920 C4 C 0.304769360 0.555353840 0.133387510 C5 C 0.153095940 0.344093130 0.151428050 C6 C 0.260658590 0.522434360 0.086939370 C7 C 0.289579640 0.276710490 0.241987090 C8 C 0.187176420 0.467925450 0.076008770 C9 C 0.029491810 0.450360910 0.160672200 C10 C 0.265101060 0.343777840 0.243015250 C11 C 0.080301760 0.388843910 0.105916710 C12 C 0.158675970 0.446979120 0.111326130 C13 C -0.164827230 0.475199640 0.141004360 C14 C 0.202864610 0.479958950 0.157857810 C15 C -0.044785550 0.479137780 0.174147960 C16 C 0.197285280 0.377071200 0.197959890 C17 C 0.176836050 0.277905400 0.150068660 C18 C -0.133054310 0.413259160 0.081206590 C19 C -0.014699620 0.417379830 0.114140770 C20 C -0.208938980 0.442276440 0.094557920 C21 C -0.411299650 0.466345060 0.072108690 C22 C -0.362977220 0.502408960 0.122989600 C23 C 0.386842750 0.174858970 0.289630390 C24 C 0.338533040 0.138799520 0.238747600 C25 C 0.363663630 0.598596970 0.059548430 C26 C 0.411992670 0.634655700 0.110432290 N1 N 0.377569330 0.609336420 0.142664520 N2 N 0.292122900 0.545566520 0.052688550 N3 N -0.243485410 0.503341050 0.152733940 N4 N -0.328936390 0.439561580 0.062761010 N5 N 0.357456650 0.240838580 0.286282290 N6 N 0.272006390 0.177070560 0.196306670 O1 O -0.425538660 0.528016290 0.135830630 O2 O -0.514117650 0.461917450 0.042556710 O3 O 0.446246610 0.147173450 0.329583520 O4 O 0.357700420 0.081074190 0.236308610 O5 O 0.386959200 0.615661820 0.027962970 O6 O 0.475562520 0.681758270 0.121242230 H1 H 0.196237120 0.475365120 0.227996120 H2 H 0.310053570 0.559631510 0.204795560 H3 H 0.153501690 0.442789010 0.039940890 H4 H 0.299673950 0.368798420 0.279174220 H5 H 0.046006020 0.363243600 0.069801340 H6 H -0.011532580 0.504738460 0.210012310 H7 H 0.143113120 0.251959940 0.114315830 H8 H -0.168095830 0.387886540 0.045161930 H9 H 0.389914790 0.263945280 0.320115720 H10 H 0.240768300 0.152636520 0.163056170 H11 H -0.362078840 0.415954280 0.029089250 H12 H -0.212918640 0.527276480 0.186146100 H13 H 0.410113000 0.633602330 0.176047380 H14 H 0.260948990 0.522293410 0.018985560 #END data_TH5_02137 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 16.4039 _cell_length_b 11.3456 _cell_length_c 20.1387 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.688997580 0.655937020 0.289198420 C2 C 0.569775880 0.352988930 0.204692510 C3 C 0.751129270 0.633466900 0.407442410 C4 C 0.806562800 0.574842940 0.448814700 C5 C 0.689449910 0.463195200 0.234851240 C6 C 0.855977650 0.484975430 0.423087440 C7 C 0.520360830 0.442856820 0.230417210 C8 C 0.850008840 0.453635590 0.355961680 C9 C 0.744342090 0.698177430 0.232958800 C10 C 0.555947520 0.543448840 0.258514070 C11 C 0.780449620 0.489616960 0.241584080 C12 C 0.795133370 0.511945710 0.315478400 C13 C 0.803089230 0.835416980 0.155504080 C14 C 0.745630390 0.601977290 0.341251870 C15 C 0.748757490 0.811154620 0.207426020 C16 C 0.639945740 0.553224420 0.260623930 C17 C 0.654831420 0.363615950 0.207035220 C18 C 0.847631670 0.631326270 0.155939550 C19 C 0.793844400 0.608146770 0.207183040 C20 C 0.852500020 0.745548710 0.129773430 C21 C 0.915373650 0.882807090 0.048737100 C22 C 0.861244130 0.981252950 0.076922340 C23 C 0.394689570 0.333475680 0.200520620 C24 C 0.448822580 0.235022530 0.172345360 C25 C 0.921080560 0.452775930 0.532761580 C26 C 0.866943750 0.551216030 0.560945950 N1 N 0.814532020 0.603111740 0.515876460 N2 N 0.910254380 0.429024830 0.466039970 N3 N 0.809949130 0.947734020 0.127973010 N4 N 0.905662980 0.773644320 0.078127230 N5 N 0.436043380 0.428578330 0.227040100 N6 N 0.531766630 0.254497070 0.177202660 O1 O 0.863682050 1.080707860 0.055706290 O2 O 0.962917380 0.900250690 0.004047980 O3 O 0.321222400 0.327558250 0.199398230 O4 O 0.420455490 0.147074820 0.147756890 O5 O 0.969523830 0.400221520 0.566818170 O6 O 0.870277670 0.580667510 0.618485560 H1 H 0.650572440 0.725814760 0.309201960 H2 H 0.713159080 0.702911890 0.427852700 H3 H 0.888540500 0.383942350 0.336542120 H4 H 0.517143520 0.612506770 0.278290910 H5 H 0.818869430 0.419734720 0.221578720 H6 H 0.710778310 0.881354770 0.226987910 H7 H 0.692532880 0.293542050 0.186979550 H8 H 0.886150330 0.562389840 0.135664140 H9 H 0.399567400 0.492747920 0.245414380 H10 H 0.566660210 0.188869390 0.158428310 H11 H 0.941736250 0.709659060 0.059035080 H12 H 0.774652560 1.013538950 0.146037450 H13 H 0.779242820 0.667816230 0.535170380 H14 H 0.946340340 0.363946350 0.448176020 #END data_TH5_02138 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 22.501 _cell_length_b 16.754 _cell_length_c 10.1161 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.726496280 0.006333010 0.041255140 C2 C 0.767851470 -0.196218510 -0.203948720 C3 C 0.718623080 0.144986280 -0.073456810 C4 C 0.690413360 0.192568000 -0.168533050 C5 C 0.700523510 -0.097151290 -0.119130980 C6 C 0.644584950 0.160673670 -0.246131790 C7 C 0.813679270 -0.164326820 -0.126347670 C8 C 0.626919660 0.081163800 -0.228738280 C9 C 0.673784950 -0.022985260 0.123288500 C10 C 0.802690450 -0.098394620 -0.044704440 C11 C 0.641681270 -0.052695350 -0.102358520 C12 C 0.655001120 0.034620080 -0.134680990 C13 C 0.616931320 -0.049988930 0.319631020 C14 C 0.700911550 0.066572580 -0.056940150 C15 C 0.668515570 -0.020421990 0.259430640 C16 C 0.746434410 -0.065200590 -0.041391950 C17 C 0.710984570 -0.162214050 -0.199989200 C18 C 0.576814240 -0.084251570 0.104156870 C19 C 0.627874330 -0.054940140 0.045550350 C20 C 0.571104620 -0.081888370 0.242034250 C21 C 0.510354370 -0.111207090 0.440783860 C22 C 0.560556480 -0.076265260 0.525788090 C23 C 0.885221500 -0.264962390 -0.210122410 C24 C 0.835019660 -0.299894460 -0.295141790 C25 C 0.631631080 0.289047420 -0.364818510 C26 C 0.681837620 0.323984460 -0.279819180 N1 N 0.706545330 0.271941980 -0.189200640 N2 N 0.617770260 0.210158410 -0.339521810 N3 N 0.609358480 -0.048832800 0.456409410 N4 N 0.520586260 -0.110629630 0.306092740 N5 N 0.869554470 -0.200048290 -0.133388170 N6 N 0.780778750 -0.261831150 -0.283702810 O1 O 0.557287290 -0.073191080 0.644794720 O2 O 0.465257240 -0.137230080 0.488970950 O3 O 0.934769280 -0.292599360 -0.210815070 O4 O 0.842744620 -0.356627890 -0.366678550 O5 O 0.606282400 0.328122900 -0.447730550 O6 O 0.698322050 0.392164920 -0.291924450 H1 H 0.762131810 0.031131130 0.101594030 H2 H 0.754049670 0.170256660 -0.013897590 H3 H 0.591396290 0.057054450 -0.289323630 H4 H 0.838476880 -0.074161710 0.014972990 H5 H 0.606048620 -0.077498290 -0.162700420 H6 H 0.703728970 0.004147490 0.320403350 H7 H 0.675818090 -0.187360850 -0.260447970 H8 H 0.541078250 -0.109070530 0.044992440 H9 H 0.903092910 -0.177676090 -0.077906720 H10 H 0.748130140 -0.285514840 -0.340305710 H11 H 0.487115360 -0.133840550 0.251359180 H12 H 0.642076860 -0.025981450 0.513747000 H13 H 0.739576260 0.295805630 -0.133917380 H14 H 0.584608210 0.187962000 -0.396301570 #END data_TH5_02139 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 7.5172 _cell_length_b 31.0173 _cell_length_c 12.0474 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.531140040 0.874861080 0.236876760 C2 C 0.430511210 0.944963380 0.538848100 C3 C 0.615156610 0.793749320 0.254642980 C4 C 0.566299870 0.752503980 0.291006240 C5 C 0.346029060 0.894999100 0.395533240 C6 C 0.401887920 0.746124890 0.343399710 C7 C 0.594919470 0.951343840 0.486453840 C8 C 0.286163600 0.780984630 0.359487710 C9 C 0.373179790 0.887094140 0.163441530 C10 C 0.634691440 0.929345850 0.387941850 C11 C 0.226860290 0.863055710 0.333843160 C12 C 0.335436920 0.821585130 0.323346390 C13 C 0.222400870 0.912621540 0.000052860 C14 C 0.500144540 0.827975560 0.270856180 C15 C 0.380645130 0.902938590 0.056239570 C16 C 0.510736100 0.901390230 0.343045490 C17 C 0.305693920 0.916578740 0.492786470 C18 C 0.051652720 0.890178690 0.161082810 C19 C 0.208469960 0.880705130 0.215930710 C20 C 0.057989400 0.906245470 0.052448060 C21 C -0.105123110 0.932254940 -0.113519180 C22 C 0.074982880 0.939241110 -0.170914400 C23 C 0.689681550 1.003152250 0.631715330 C24 C 0.509582730 0.996159610 0.689117590 C25 C 0.462408210 0.668034240 0.366651980 C26 C 0.642521380 0.675022990 0.309264840 N1 N 0.677245380 0.716910780 0.276745150 N2 N 0.358759060 0.704553530 0.378240160 N3 N 0.222428070 0.928663280 -0.108057080 N4 N -0.096061480 0.916313420 -0.006557860 N5 N 0.715073390 0.979875710 0.535201420 N6 N 0.396586900 0.967518860 0.636690820 O1 O 0.085893800 0.953018560 -0.264385080 O2 O -0.244259920 0.940204880 -0.159180230 O3 O 0.800583370 1.027335770 0.668809130 O4 O 0.470447820 1.014513190 0.774041750 O5 O 0.415630220 0.633006210 0.399154560 O6 O 0.745810270 0.645818380 0.293966260 H1 H 0.658982200 0.879822390 0.196138100 H2 H 0.742731480 0.798339800 0.214174250 H3 H 0.159198520 0.775698990 0.400140450 H4 H 0.762353030 0.934514100 0.348045350 H5 H 0.099021370 0.858096880 0.374587750 H6 H 0.507224330 0.907991930 0.014927510 H7 H 0.178808740 0.911871280 0.534003670 H8 H -0.076313070 0.885361050 0.200890950 H9 H 0.834353370 0.984815320 0.498311450 H10 H 0.278421480 0.963240510 0.675476280 H11 H -0.215787540 0.911876320 0.030193030 H12 H 0.340157260 0.933439950 -0.146973530 H13 H 0.796423410 0.721018280 0.239058680 H14 H 0.240474870 0.699446490 0.416212050 #END data_TH5_02140 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.843 _cell_length_b 17.4285 _cell_length_c 42.1805 _cell_angle_alpha 90.0 _cell_angle_beta 127.983 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.208169900 0.505599390 0.451260850 C2 C 0.112928190 0.612870950 0.340939200 C3 C 0.181257610 0.581757800 0.497045040 C4 C 0.113376860 0.617357230 0.501118590 C5 C 0.080025390 0.545330960 0.381495590 C6 C 0.010065340 0.617484710 0.468858170 C7 C 0.216239220 0.612741410 0.373198620 C8 C -0.025472940 0.582015090 0.432490170 C9 C 0.163891330 0.424868980 0.437844160 C10 C 0.251407130 0.578622570 0.409810870 C11 C 0.016969700 0.505835610 0.391555530 C12 C 0.042043240 0.547015750 0.428726700 C13 C 0.163073510 0.286860620 0.438281680 C14 C 0.145541270 0.546886690 0.461045720 C15 C 0.215147130 0.356386410 0.454193700 C16 C 0.183522880 0.545202750 0.413813700 C17 C 0.044672520 0.578880350 0.345256470 C18 C 0.008421040 0.356640070 0.389637020 C19 C 0.060393620 0.424996150 0.405524390 C20 C 0.059763980 0.286987350 0.406019570 C21 C 0.054083480 0.144739720 0.404963680 C22 C 0.167255410 0.144600870 0.440304490 C23 C 0.254992460 0.682339530 0.332900610 C24 C 0.141816760 0.682487710 0.297562340 C25 C -0.027920630 0.690150400 0.508650670 C26 C 0.085254180 0.690016000 0.543989650 N1 N 0.145389690 0.653333990 0.536736120 N2 N -0.054738450 0.653582400 0.474243270 N3 N 0.211111260 0.216242580 0.453637500 N4 N 0.010985830 0.216488240 0.391139900 N5 N 0.281421640 0.647212650 0.367564030 N6 N 0.081295570 0.647457620 0.305072140 O1 O 0.214088670 0.085803130 0.455224440 O2 O 0.006628910 0.086058220 0.390445690 O3 O 0.316104070 0.711009840 0.330344290 O4 O 0.108637260 0.711289650 0.265566450 O5 O -0.088711500 0.720227470 0.510992410 O6 O 0.118754610 0.719987940 0.575772270 H1 H 0.288502570 0.505500180 0.476344920 H2 H 0.261083650 0.581981320 0.522203020 H3 H -0.105594490 0.582439860 0.407701700 H4 H 0.331532370 0.578835830 0.434596760 H5 H -0.063361420 0.505937320 0.366469540 H6 H 0.295116810 0.355652960 0.479170270 H7 H -0.035150300 0.579288850 0.320096350 H8 H -0.071554970 0.356103030 0.364664340 H9 H 0.356243840 0.647562910 0.390590610 H10 H 0.006907490 0.647999820 0.281508550 H11 H -0.063623350 0.215664860 0.367846700 H12 H 0.285711320 0.215236350 0.476936150 H13 H 0.219783160 0.653719220 0.560296140 H14 H -0.129555300 0.654144490 0.451212660 #END data_TH5_02141 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 42.9326 _cell_length_b 11.324 _cell_length_c 12.6907 _cell_angle_alpha 90.0 _cell_angle_beta 107.7649 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.384510650 1.023713240 0.462500450 C2 C 0.296514260 1.186738330 0.255251040 C3 C 0.389210690 0.795196010 0.451403690 C4 C 0.389709520 0.695992730 0.385942070 C5 C 0.349182000 1.096289150 0.284678410 C6 C 0.386558190 0.709768480 0.273385980 C7 C 0.299665790 1.172967070 0.367806600 C8 C 0.382903720 0.822761260 0.226173230 C9 C 0.411588030 1.099797930 0.442600760 C10 C 0.327801120 1.120457030 0.439034680 C11 C 0.378678070 1.049209370 0.254190710 C12 C 0.382435540 0.920193690 0.291378780 C13 C 0.460123800 1.219822450 0.490120180 C14 C 0.385593250 0.906393180 0.404138840 C15 C 0.437226310 1.152410350 0.522443520 C16 C 0.352338950 1.082490230 0.397436960 C17 C 0.321494870 1.148017120 0.213801050 C18 C 0.430918840 1.179987900 0.297216570 C19 C 0.408430480 1.113602680 0.329841000 C20 C 0.456971430 1.233605570 0.377564630 C21 C 0.506854840 1.357955840 0.421278460 C22 C 0.510307470 1.342860520 0.544578120 C23 C 0.245527330 1.265580200 0.342745940 C24 C 0.242073530 1.280656470 0.219441990 C25 C 0.390643750 0.493533900 0.249354090 C26 C 0.394093290 0.478442520 0.372653090 N1 N 0.393288470 0.581959840 0.429428100 N2 N 0.387183340 0.608644400 0.211391390 N3 N 0.486416970 1.274721610 0.567207750 N4 N 0.480309560 1.301425220 0.349170350 N5 N 0.274213320 1.212764150 0.405448580 N6 N 0.268109630 1.239450500 0.187415570 O1 O 0.532405020 1.387652270 0.616207310 O2 O 0.526079140 1.415305890 0.390186630 O3 O 0.224551300 1.297825850 0.381546230 O4 O 0.218218440 1.325449070 0.155511870 O5 O 0.390946530 0.410260090 0.190279600 O6 O 0.397266650 0.382594560 0.416301090 H1 H 0.386960560 1.013004330 0.550020780 H2 H 0.391670180 0.783563960 0.538451490 H3 H 0.380482550 0.832455400 0.138959060 H4 H 0.329997580 1.110209590 0.526028620 H5 H 0.376225910 1.059923150 0.166669220 H6 H 0.439890050 1.142293210 0.609793210 H7 H 0.318813120 1.159099470 0.126535100 H8 H 0.428701650 1.191211390 0.210305220 H9 H 0.276141310 1.203422860 0.486534650 H10 H 0.265485130 1.249989850 0.105939210 H11 H 0.478355820 1.312169350 0.268206010 H12 H 0.489013690 1.265571100 0.648803220 H13 H 0.395586440 0.570615770 0.510584540 H14 H 0.384933820 0.617195650 0.129990200 #END data_TH5_02142 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 43.4961 _cell_length_b 11.869 _cell_length_c 12.4439 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.621541230 0.237671090 0.843260060 C2 C 0.550086940 0.448644780 0.713555570 C3 C 0.618403840 0.022665280 0.803608370 C4 C 0.617715360 -0.063254300 0.726419150 C5 C 0.596466780 0.339680790 0.696735610 C6 C 0.619171710 -0.036447150 0.616825670 C7 C 0.548630950 0.421841810 0.823148860 C8 C 0.621317080 0.076307470 0.584306880 C9 C 0.650947970 0.300594690 0.812887470 C10 C 0.571287280 0.353467540 0.869573320 C11 C 0.624236210 0.287284740 0.640433660 C12 C 0.621981730 0.160582300 0.661021650 C13 C 0.700127070 0.388698190 0.840375190 C14 C 0.620523390 0.133726510 0.770813290 C15 C 0.674600980 0.330865510 0.881317350 C16 C 0.595007830 0.312826950 0.806526420 C17 C 0.574201160 0.407104930 0.650267560 C18 C 0.677514050 0.384519010 0.662021080 C19 C 0.652406590 0.327454380 0.703096500 C20 C 0.701582640 0.415512610 0.730783790 C21 C 0.752344340 0.507569610 0.753985690 C22 C 0.750749290 0.478199130 0.874039090 C23 C 0.500758870 0.532926550 0.845621110 C24 C 0.502352270 0.562280110 0.725562100 C25 C 0.616336030 -0.238234250 0.565935220 C26 C 0.614738190 -0.267599730 0.685990530 N1 N 0.615593230 -0.176536490 0.755124160 N2 N 0.618413780 -0.124608030 0.542826740 N3 N 0.724587830 0.421165150 0.905830940 N4 N 0.727406900 0.473112460 0.693536490 N5 N 0.524236520 0.465004970 0.883049210 N6 N 0.527058380 0.516934120 0.670754720 O1 O 0.771016250 0.503453160 0.935788800 O2 O 0.773942510 0.557274430 0.715714740 O3 O 0.480358940 0.567106980 0.902755240 O4 O 0.483277900 0.620904040 0.682668890 O5 O 0.615793240 -0.309848500 0.497069430 O6 O 0.612861000 -0.363678770 0.717146970 H1 H 0.620408460 0.216829360 0.928477370 H2 H 0.617264560 0.001006760 0.888241480 H3 H 0.622430850 0.096151410 0.499265810 H4 H 0.569945930 0.333217960 0.954487160 H5 H 0.625367040 0.308132060 0.555217280 H6 H 0.673700590 0.310513690 0.966280220 H7 H 0.575115240 0.428360010 0.565508010 H8 H 0.678866940 0.405683230 0.577312480 H9 H 0.522878990 0.446374930 0.962302220 H10 H 0.527802660 0.537007070 0.591723200 H11 H 0.728784760 0.493055150 0.614578710 H12 H 0.723861560 0.402392800 0.985154890 H13 H 0.614518200 -0.197199560 0.833970810 H14 H 0.619445690 -0.106556850 0.463391870 #END data_TH5_02143 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 33.8542 _cell_length_b 14.4559 _cell_length_c 12.5265 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.077631160 0.258874440 0.613954380 C2 C 0.091559560 0.548097500 0.541135270 C3 C 0.060333200 0.148212030 0.456862600 C4 C 0.071202530 0.111512710 0.357582580 C5 C 0.114598680 0.390701560 0.543356110 C6 C 0.106567050 0.139336370 0.309027660 C7 C 0.056195850 0.520275500 0.589693170 C8 C 0.131098530 0.203890390 0.359700300 C9 C 0.114038100 0.237330270 0.681718630 C10 C 0.050095220 0.426971960 0.615137730 C11 C 0.143080800 0.310369450 0.524093230 C12 C 0.120145530 0.239767060 0.457674430 C13 C 0.150621330 0.180393580 0.832659050 C14 C 0.084717470 0.211891670 0.506318110 C15 C 0.114490320 0.195188180 0.780827880 C16 C 0.079170680 0.362828690 0.591999430 C17 C 0.120861610 0.482646850 0.517971030 C18 C 0.185255450 0.250872610 0.683675220 C19 C 0.149466640 0.265207200 0.633078140 C20 C 0.185985640 0.208222690 0.784108450 C21 C 0.225349700 0.150827190 0.937414190 C22 C 0.186609490 0.120344620 0.990601000 C23 C 0.030795950 0.681218050 0.589698290 C24 C 0.069534550 0.711695190 0.536495280 C25 C 0.094285300 0.037190990 0.153426890 C26 C 0.055543250 0.006716880 0.206613160 N1 N 0.047703630 0.047149920 0.304307420 N2 N 0.116209040 0.101048970 0.210248610 N3 N 0.152737860 0.138230930 0.932601260 N4 N 0.221243730 0.192143450 0.838552970 N5 N 0.027862590 0.587724160 0.611287100 N6 N 0.096368160 0.641620410 0.517232690 O1 O 0.186029450 0.083402310 1.077018450 O2 O 0.257044750 0.139265360 0.979512570 O3 O 0.004869970 0.735527620 0.610917890 O4 O 0.075880790 0.791393940 0.513377990 O5 O 0.104650270 0.007179750 0.067964260 O6 O 0.033628790 -0.048676350 0.165456930 H1 H 0.050132650 0.237241820 0.651710670 H2 H 0.032895610 0.126209200 0.493766450 H3 H 0.158411570 0.224967610 0.321427500 H4 H 0.022613140 0.406159400 0.652713230 H5 H 0.170578410 0.332009210 0.486337600 H6 H 0.087282710 0.173383170 0.819106520 H7 H 0.148131830 0.504910450 0.480375660 H8 H 0.212799520 0.272154580 0.646787280 H9 H 0.002173680 0.568675120 0.646341990 H10 H 0.121752970 0.662751930 0.482149180 H11 H 0.247023990 0.211858070 0.804491570 H12 H 0.127442120 0.117763420 0.968665500 H13 H 0.022073090 0.026402690 0.338377220 H14 H 0.141656260 0.120477490 0.174197110 #END data_TH5_02144 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.3502 _cell_length_b 24.4641 _cell_length_c 19.0352 _cell_angle_alpha 90.0 _cell_angle_beta 83.6049 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.004595410 0.814586060 0.499651420 C2 C 0.197195110 0.890725200 0.638092840 C3 C -0.188714700 0.816708810 0.537894950 C4 C -0.275453850 0.848331290 0.555267810 C5 C 0.081439330 0.894173540 0.549976100 C6 C -0.269073570 0.905527080 0.554380420 C7 C 0.190818350 0.833529850 0.638978870 C8 C -0.175947260 0.931160080 0.536121430 C9 C 0.043965890 0.837374330 0.427019490 C10 C 0.129253390 0.806613810 0.594992850 C11 C 0.016404660 0.920439300 0.498009600 C12 C -0.090712860 0.899639560 0.519050090 C13 C 0.106625190 0.834881400 0.303585270 C14 C -0.097105050 0.842340390 0.519937670 C15 C 0.071837210 0.807537320 0.366269270 C16 C 0.075048970 0.836874880 0.550864840 C17 C 0.142015760 0.921066880 0.593218800 C18 C 0.084615450 0.921986880 0.364494320 C19 C 0.050361480 0.894673510 0.426130690 C20 C 0.113012430 0.892076670 0.302698490 C21 C 0.177886970 0.892184240 0.175423760 C22 C 0.170893450 0.829529160 0.176395840 C23 C 0.309856770 0.827297840 0.729838350 C24 C 0.316835210 0.889954230 0.728872550 C25 C -0.452607970 0.914378980 0.590777210 C26 C -0.459595750 0.851723100 0.591754760 N1 N -0.369628140 0.824567660 0.573754690 N2 N -0.357269030 0.935363570 0.572037070 N3 N 0.135664560 0.806780200 0.240893810 N4 N 0.148041210 0.917576040 0.239176790 N5 N 0.247015610 0.804993540 0.684445710 N6 N 0.259375270 0.915788150 0.682724890 O1 O 0.194646780 0.802347160 0.124264280 O2 O 0.207449490 0.917201060 0.122479680 O3 O 0.356237640 0.799751160 0.767733790 O4 O 0.369020040 0.914608620 0.765969470 O5 O -0.525601760 0.943007240 0.605435710 O6 O -0.538409550 0.828150360 0.607234730 H1 H -0.000363070 0.770112160 0.500341830 H2 H -0.194475180 0.772460580 0.538742280 H3 H -0.171829730 0.975463010 0.535598720 H4 H 0.124847700 0.762322580 0.596086500 H5 H 0.021368920 0.964913040 0.497322710 H6 H 0.067181250 0.763250130 0.366387510 H7 H 0.147489200 0.965326790 0.592936730 H8 H 0.089849710 0.966250590 0.363240060 H9 H 0.243180250 0.763668110 0.685666220 H10 H 0.264742950 0.957068620 0.682669220 H11 H 0.153064360 0.958861970 0.237717250 H12 H 0.131474570 0.765460470 0.240717430 H13 H -0.375415110 0.783304160 0.574640170 H14 H -0.353844590 0.976705810 0.571633190 #END data_TH5_02145 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 52.0982 _cell_length_b 13.2056 _cell_length_c 19.9161 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.413133720 0.458189380 0.555228990 C2 C 0.455596580 0.179099680 0.567255970 C3 C 0.385626430 0.509427290 0.658895610 C4 C 0.384968240 0.533286970 0.727428960 C5 C 0.449263500 0.355103390 0.593589580 C6 C 0.407694840 0.533247820 0.765110400 C7 C 0.432870750 0.179138780 0.529572770 C8 C 0.431103170 0.509345970 0.734298420 C9 C 0.433032450 0.533454930 0.528944760 C10 C 0.418291330 0.267904550 0.523973370 C11 C 0.455194310 0.458115690 0.624966290 C12 C 0.431579510 0.485883340 0.666634440 C13 C 0.450569490 0.662046860 0.456743160 C14 C 0.408811900 0.485924580 0.628884600 C15 C 0.430361780 0.597226640 0.474308190 C16 C 0.426496250 0.355142200 0.555839670 C17 C 0.463768150 0.267826680 0.599379630 C18 C 0.475839380 0.597141520 0.549704300 C19 C 0.455800580 0.533413490 0.566692620 C20 C 0.473296740 0.662003270 0.494421220 C21 C 0.492435780 0.794557300 0.421766750 C22 C 0.467539390 0.794602420 0.380490620 C23 C 0.438338160 -0.002275690 0.500652430 C24 C 0.463232550 -0.002321070 0.541938560 C25 C 0.384179790 0.582036270 0.868455800 C26 C 0.359283390 0.582071210 0.827178290 N1 N 0.362117950 0.557509180 0.760139260 N2 N 0.406142250 0.557431750 0.833133860 N3 N 0.448875610 0.727811760 0.402156860 N4 N 0.492902100 0.727724350 0.475143480 N5 N 0.425470540 0.089170920 0.498469920 N6 N 0.469494680 0.089097350 0.571462230 O1 O 0.464624250 0.849353570 0.332551930 O2 O 0.510260130 0.849283370 0.408222820 O3 O 0.430675220 -0.077162520 0.472248370 O4 O 0.476308120 -0.077248490 0.547938020 O5 O 0.384392240 0.602139830 0.927585040 O6 O 0.338753360 0.602193700 0.851919220 H1 H 0.395462430 0.458217900 0.525927840 H2 H 0.367923920 0.509678770 0.630179150 H3 H 0.448585900 0.509531890 0.763922040 H4 H 0.400727760 0.267122990 0.494683070 H5 H 0.472865970 0.458079520 0.654265830 H6 H 0.412849010 0.597852350 0.444808660 H7 H 0.481390440 0.266986380 0.628426970 H8 H 0.493513570 0.597698440 0.578538210 H9 H 0.409102040 0.088035800 0.471080960 H10 H 0.485947420 0.087904740 0.598502540 H11 H 0.509429880 0.728548950 0.501875180 H12 H 0.432580340 0.728689980 0.374466490 H13 H 0.345547650 0.557836300 0.733583600 H14 H 0.422395320 0.557714240 0.860999020 #END data_TH5_02146 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 41.016 _cell_length_b 11.2588 _cell_length_c 12.6608 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.865078880 0.268573530 0.165129390 C2 C 0.950116470 0.444373870 0.288804170 C3 C 0.861426540 0.039280140 0.188467560 C4 C 0.860528100 -0.057573120 0.257910930 C5 C 0.897822500 0.350423130 0.309197310 C6 C 0.862020910 -0.038734300 0.367250290 C7 C 0.948623430 0.425539580 0.179465340 C8 C 0.864414750 0.076976880 0.407260340 C9 C 0.837017300 0.344969150 0.206330750 C10 C 0.921507490 0.368727380 0.134969770 C11 C 0.867842010 0.303439970 0.367485530 C12 C 0.865288260 0.172060870 0.338162870 C13 C 0.788001270 0.461858310 0.197527200 C14 C 0.863792080 0.153188110 0.228625930 C15 C 0.811970290 0.393495330 0.147290690 C16 C 0.896327040 0.331552050 0.199661170 C17 C 0.924494940 0.406419030 0.353766540 C18 C 0.814958980 0.431204270 0.366079090 C19 C 0.838513330 0.363846160 0.315867360 C20 C 0.789495090 0.480704550 0.306864850 C21 C 0.739039050 0.602059840 0.302909560 C22 C 0.737403280 0.581418130 0.183134260 C23 C 1.002454140 0.521524900 0.153324250 C24 C 1.004091140 0.542147690 0.273103480 C25 C 0.858736290 -0.255103180 0.402552470 C26 C 0.857103590 -0.275740780 0.282774970 N1 N 0.858162800 -0.174164960 0.221599510 N2 N 0.861055160 -0.137672530 0.433404510 N3 N 0.762240470 0.512779700 0.141742980 N4 N 0.765135000 0.549291380 0.353546020 N5 N 0.974661140 0.464756910 0.117857160 N6 N 0.977552100 0.501250930 0.329659670 O1 O 0.715858760 0.622563120 0.129452920 O2 O 0.718854250 0.660383610 0.349016500 O3 O 1.024027170 0.552952180 0.094788120 O4 O 1.027029680 0.590742960 0.314360250 O5 O 0.858040060 -0.336221220 0.464868890 O6 O 0.855050490 -0.374053530 0.245299840 H1 H 0.863918570 0.253927760 0.080109780 H2 H 0.860254850 0.023726990 0.103961840 H3 H 0.865555970 0.090588710 0.492034940 H4 H 0.920593160 0.354576790 0.050236080 H5 H 0.869004530 0.318090780 0.452504140 H6 H 0.810588240 0.379444330 0.062610270 H7 H 0.925891080 0.421436850 0.438313130 H8 H 0.815890070 0.446332750 0.450677300 H9 H 0.973928310 0.451782580 0.038764760 H10 H 0.978976470 0.515469670 0.408483450 H11 H 0.765887910 0.563670870 0.432444230 H12 H 0.760838230 0.499952240 0.062726390 H13 H 0.857068160 -0.189167310 0.142835100 H14 H 0.862112680 -0.125467440 0.512555360 #END data_TH5_02147 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 25.5294 _cell_length_b 16.1747 _cell_length_c 7.1661 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.113154820 0.247139470 0.498239580 C2 C 0.204709760 0.130018910 0.927961990 C3 C 0.037110580 0.161977480 0.351355970 C4 C -0.010090820 0.119459620 0.378707350 C5 C 0.127229910 0.199202330 0.817967010 C6 C -0.032009690 0.114256190 0.557678660 C7 C 0.226629620 0.135224540 0.748994680 C8 C -0.006749340 0.151562870 0.709486140 C9 C 0.100581340 0.331762480 0.581982720 C10 C 0.198542930 0.172715010 0.603867500 C11 C 0.072589830 0.237509110 0.829466000 C12 C 0.039824590 0.193402320 0.681252050 C13 C 0.094986520 0.480097400 0.595446970 C14 C 0.061782530 0.198616580 0.501956580 C15 C 0.108767310 0.407902740 0.499160170 C16 C 0.149188750 0.204415680 0.638674920 C17 C 0.154679840 0.162299600 0.961998700 C18 C 0.064912520 0.397492350 0.857293860 C19 C 0.078624570 0.326550290 0.761280790 C20 C 0.073071120 0.474894940 0.774422760 C21 C 0.066272840 0.627548960 0.796668670 C22 C 0.090281980 0.633248120 0.600611060 C23 C 0.307525490 0.064171330 0.854009720 C24 C 0.283510860 0.058461840 1.050060150 C25 C -0.107112850 0.032398020 0.439021080 C26 C -0.083099310 0.038092630 0.242967360 N1 N -0.036553630 0.081422150 0.231754800 N2 N -0.079013190 0.071340840 0.578446280 N3 N 0.102405130 0.558375700 0.518384480 N4 N 0.059953540 0.548297700 0.865090670 N5 N 0.276503590 0.102289160 0.721456760 N6 N 0.234043910 0.092211640 1.068143910 O1 O 0.097909880 0.698759180 0.524604880 O2 O 0.053890020 0.688311030 0.883985530 O3 O 0.350502620 0.037117580 0.819237150 O4 O 0.306477910 0.026642390 1.178616720 O5 O -0.147687630 -0.003692030 0.468177420 O6 O -0.103664730 0.006739730 0.108787190 H1 H 0.130199650 0.251185650 0.359078680 H2 H 0.053746500 0.165643440 0.212244310 H3 H -0.024047390 0.147168690 0.847460760 H4 H 0.215867530 0.176423440 0.465832550 H5 H 0.055548650 0.233460410 0.968632180 H6 H 0.125706600 0.412612920 0.360674380 H7 H 0.138069380 0.157954310 1.101049490 H8 H 0.047922670 0.394147820 0.995903310 H9 H 0.292846220 0.105593900 0.592948840 H10 H 0.218726180 0.087992710 1.198109540 H11 H 0.044088350 0.545524110 0.994419700 H12 H 0.118197680 0.563115910 0.389233940 H13 H -0.021197490 0.084644270 0.101700920 H14 H -0.095317330 0.067055500 0.706869100 #END data_TH5_02148 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.845 _cell_length_b 17.4651 _cell_length_c 27.3797 _cell_angle_alpha 90.0 _cell_angle_beta 130.2627 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.643137950 0.206034790 0.270010320 C2 C 0.196349860 0.318219940 0.287577800 C3 C 0.929757420 0.109446690 0.359326070 C4 C 0.965910640 0.041814970 0.392393670 C5 C 0.314308090 0.209492630 0.262060390 C6 C 0.783814070 -0.000364550 0.376343380 C7 C 0.378439460 0.360400540 0.303625900 C8 C 0.565374800 0.025044730 0.327210170 C9 C 0.487185560 0.178530660 0.200553720 C10 C 0.529148610 0.326708390 0.298801050 C11 C 0.306127200 0.127973290 0.240305710 C12 C 0.531196430 0.091858360 0.294820540 C13 C 0.352616020 0.162106150 0.093517490 C14 C 0.713622100 0.134113290 0.310898990 C15 C 0.511532900 0.191478860 0.155516050 C16 C 0.496730090 0.251748710 0.278138950 C17 C 0.164767610 0.242301820 0.266686010 C18 C 0.147139380 0.107083840 0.123396020 C19 C 0.304754470 0.136277170 0.184473310 C20 C 0.170511270 0.119931340 0.077465460 C21 C 0.023293470 0.101020090 -0.033612490 C22 C 0.222777130 0.147223160 -0.016028820 C23 C 0.265344030 0.474454800 0.330666340 C24 C 0.065880690 0.428244750 0.313091690 C25 C 1.035347510 -0.097465390 0.459608240 C26 C 1.234827630 -0.051255960 0.477194100 N1 N 1.180306500 0.014413930 0.441591950 N2 N 0.827562090 -0.067293050 0.410501430 N3 N 0.369229510 0.173490320 0.046322810 N4 N 0.016460480 0.091793800 0.015227040 N5 N 0.403368110 0.435734570 0.324184850 N6 N 0.050625490 0.354027510 0.293092210 O1 O 0.248666370 0.159494250 -0.054255420 O2 O -0.116986350 0.074787630 -0.086484600 O3 O 0.298130150 0.539970320 0.348828700 O4 O -0.067495660 0.455258080 0.316619620 O5 O 1.059702100 -0.155966260 0.486992250 O6 O 1.425377170 -0.071253820 0.519233960 H1 H 0.784727710 0.238834160 0.282490030 H2 H 1.071881130 0.141672140 0.372124460 H3 H 0.425576240 -0.008030950 0.315162010 H4 H 0.669566650 0.359860870 0.311343710 H5 H 0.164531190 0.095178950 0.227826670 H6 H 0.651883320 0.224051420 0.167449390 H7 H 0.023259410 0.210151320 0.254377740 H8 H 0.005549730 0.074361460 0.110477170 H9 H 0.534074340 0.466915000 0.335939720 H10 H -0.081644930 0.324285110 0.281673840 H11 H -0.115928780 0.061226090 0.002926700 H12 H 0.499833620 0.203842500 0.057203860 H13 H 1.313478190 0.044267720 0.453729200 H14 H 0.697740040 -0.098362970 0.399453460 #END data_TH5_02149 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 11.8391 _cell_length_b 28.5995 _cell_length_c 48.8671 _cell_angle_alpha 90.0 _cell_angle_beta 157.5538 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.095232540 0.826426450 0.524837480 C2 C 0.673369830 0.750961120 0.708614580 C3 C -0.260588630 0.887640200 0.466843010 C4 C -0.292060310 0.928689060 0.475177710 C5 C 0.534659280 0.819575310 0.652142480 C6 C -0.040957330 0.952034730 0.541237200 C7 C 0.422275770 0.727614740 0.642556560 C8 C 0.241878540 0.934355190 0.599031490 C9 C 0.302958250 0.842388360 0.548502780 C10 C 0.226530390 0.750516210 0.580985920 C11 C 0.559954960 0.869632120 0.647095430 C12 C 0.270935720 0.893819750 0.590341760 C13 C 0.476004480 0.852740130 0.541097200 C14 C 0.019379010 0.870432420 0.524162430 C15 C 0.263178330 0.835847060 0.511797120 C16 C 0.283107270 0.796187220 0.585964630 C17 C 0.728996430 0.797234020 0.713174490 C18 C 0.765658300 0.882557750 0.643987210 C19 C 0.554521740 0.865774800 0.614683060 C20 C 0.727117300 0.876082850 0.607158730 C21 C 0.917222010 0.887850340 0.602613140 C22 C 0.642143880 0.862277900 0.530246800 C23 C 0.553539860 0.655792030 0.697678540 C24 C 0.828593050 0.681368840 0.770042340 C25 C -0.350234450 1.013169270 0.493842540 C26 C -0.625308890 0.987592850 0.421478570 N1 N -0.569064640 0.947521070 0.419151910 N2 N -0.082645900 0.992744490 0.547118170 N3 N 0.446695350 0.847084100 0.506325700 N4 N 0.933144460 0.892300890 0.634298240 N5 N 0.375655800 0.681605760 0.640507200 N6 N 0.862071960 0.726829310 0.768471490 O1 O 0.601115770 0.856022910 0.496925060 O2 O 1.105336360 0.902907160 0.629574080 O3 O 0.498131830 0.615939430 0.691598620 O4 O 1.002319470 0.662827050 0.824248840 O5 O -0.368303530 1.048599520 0.503121250 O6 O -0.872554000 1.001711790 0.370470230 H1 H -0.100013910 0.808272400 0.473472440 H2 H -0.456402920 0.869837050 0.415479600 H3 H 0.434822360 0.952695020 0.649942920 H4 H 0.032789900 0.732127980 0.530109540 H5 H 0.755208850 0.887782990 0.698463110 H6 H 0.069584880 0.817824760 0.460623840 H7 H 0.924019290 0.814989920 0.764572090 H8 H 0.960845030 0.900674500 0.695092310 H9 H 0.195258110 0.664291920 0.593178960 H10 H 1.044309600 0.743235600 0.816547690 H11 H 1.115620200 0.909227970 0.681952350 H12 H 0.266514760 0.830292890 0.458573590 H13 H -0.752461330 0.931044530 0.371126410 H14 H 0.096614630 1.009988640 0.594497020 #END data_TH5_02150 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.7984 _cell_length_b 26.161 _cell_length_c 12.1966 _cell_angle_alpha 90.0 _cell_angle_beta 35.5605 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.141788870 0.967418220 0.259926010 C2 C 0.492614130 1.020194230 -0.249130160 C3 C 0.003908330 0.969973610 0.272986520 C4 C -0.018626940 0.953567180 0.195469400 C5 C 0.341494720 0.957323900 -0.068500810 C6 C 0.059349270 0.920695670 0.039395370 C7 C 0.414640620 1.053065040 -0.093056640 C8 C 0.159943750 0.904197540 -0.039328030 C9 C 0.157878700 0.916634240 0.298776460 C10 C 0.299375510 1.037832610 0.076213990 C11 C 0.286102120 0.906582730 -0.028924170 C12 C 0.181517420 0.920576790 0.038053270 C13 C 0.128913430 0.853688390 0.478165950 C14 C 0.103399030 0.953506900 0.194411800 C15 C 0.104524400 0.901865500 0.465757620 C16 C 0.263379310 0.990254530 0.087853710 C17 C 0.455408550 0.972054720 -0.236102470 C18 C 0.260565920 0.836090580 0.153445530 C19 C 0.235999220 0.883703770 0.142418420 C20 C 0.206895320 0.820818160 0.322089450 C21 C 0.180678340 0.754395230 0.499699450 C22 C 0.095255710 0.790403910 0.670672450 C23 C 0.566769780 1.119404790 -0.271929310 C24 C 0.652185220 1.083397530 -0.442909610 C25 C -0.062765680 0.919231800 0.033146110 C26 C -0.148180890 0.955244580 0.204110010 N1 N -0.117581380 0.969020240 0.269200600 N2 N 0.033469590 0.905344460 -0.033137780 N3 N 0.077528060 0.836923780 0.643086840 N4 N 0.228594280 0.773250010 0.340740410 N5 N 0.455404100 1.100596020 -0.112349550 N6 N 0.606451800 1.036919200 -0.414679460 O1 O 0.047314170 0.778624510 0.818304200 O2 O 0.203887140 0.712613380 0.504902770 O3 O 0.595545390 1.161146170 -0.277632770 O4 O 0.752118610 1.095142640 -0.591068090 O5 O -0.079127410 0.904284980 -0.037609860 O6 O -0.235699250 0.970305540 0.275778520 H1 H 0.081159200 0.992978700 0.381283210 H2 H -0.057017310 0.995418730 0.393813540 H3 H 0.219744150 0.878752780 -0.160142660 H4 H 0.239710750 1.063568570 0.196197660 H5 H 0.346738780 0.881024890 -0.150288980 H6 H 0.044024150 0.927021060 0.587404570 H7 H 0.516467120 0.946897700 -0.357751710 H8 H 0.320800280 0.810356160 0.033450360 H9 H 0.400098330 1.124748090 -0.000836630 H10 H 0.663757840 1.013598080 -0.528582730 H11 H 0.284710860 0.749095190 0.229225330 H12 H 0.021028980 0.860245060 0.756980250 H13 H -0.174690780 0.992764590 0.381896520 H14 H 0.088970460 0.881608980 -0.145839850 #END data_TH5_02151 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 17.3299 _cell_length_b 17.3299 _cell_length_c 38.2629 _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 0.245186500 0.211522080 0.514469930 C2 C 0.405409570 0.055360880 0.465568450 C3 C 0.100158790 0.172500250 0.514763020 C4 C 0.043980870 0.118814610 0.524886280 C5 C 0.323595270 0.094238380 0.513202080 C6 C 0.065379980 0.052568570 0.543542260 C7 C 0.384013250 0.121607440 0.446912890 C8 C 0.142979460 0.039937760 0.552093550 C9 C 0.284034140 0.230024390 0.549344300 C10 C 0.332038460 0.174399220 0.461584490 C11 C 0.284791070 0.088919170 0.548996580 C12 C 0.198053130 0.093216970 0.541999040 C13 C 0.334917380 0.309609960 0.595407210 C14 C 0.176615110 0.159583550 0.523309940 C15 C 0.298557660 0.302606460 0.562851660 C16 C 0.302158700 0.160603790 0.494512530 C17 C 0.374855870 0.041834560 0.498916240 C18 C 0.341385920 0.170047610 0.600181350 C19 C 0.305474740 0.163658760 0.568033630 C20 C 0.356321530 0.243364680 0.614062220 C21 C 0.409763620 0.322297940 0.662417030 C22 C 0.386318800 0.394866830 0.641980680 C23 C 0.467358170 0.084642280 0.396942890 C24 C 0.490791880 0.012067130 0.417378240 C25 C -0.070332110 0.007432960 0.546031020 C26 C -0.093773100 0.079999990 0.525591640 N1 N -0.033866210 0.129037990 0.516938630 N2 N 0.007586450 0.000709700 0.553077240 N3 N 0.350892680 0.381370560 0.610207630 N4 N 0.392358370 0.253043310 0.646344540 N5 N 0.415826600 0.132740350 0.413826260 N6 N 0.457279420 0.004415490 0.449965750 O1 O 0.398201510 0.458994480 0.653066380 O2 O 0.441165800 0.325967770 0.690531050 O3 O 0.492439790 0.098310270 0.368166520 O4 O 0.535389180 -0.034733960 0.405625470 O5 O -0.117023560 -0.040138660 0.555196740 O6 O -0.159993090 0.092882750 0.517725450 H1 H 0.228549090 0.263033170 0.499963140 H2 H 0.082982730 0.223595540 0.500329490 H3 H 0.158933580 -0.011532040 0.566541800 H4 H 0.315850270 0.225500800 0.446923100 H5 H 0.301432600 0.037406650 0.563501360 H6 H 0.282222670 0.354254280 0.548622600 H7 H 0.391798940 -0.009625510 0.513138950 H8 H 0.358190260 0.119132990 0.614834040 H9 H 0.400919730 0.180323550 0.400040010 H10 H 0.473269560 -0.043682220 0.463122360 H11 H 0.408148830 0.205733310 0.660122010 H12 H 0.335778400 0.429736390 0.597040180 H13 H -0.050196920 0.176600570 0.503472260 H14 H 0.022159470 -0.047400120 0.566558560 #END data_TH5_02152 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.0362 _cell_length_b 7.7413 _cell_length_c 33.9203 _cell_angle_alpha 90.0 _cell_angle_beta 95.8232 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.744385600 0.161894540 0.863790280 C2 C 0.670023940 -0.169380090 0.762603760 C3 C 0.579392000 0.332925440 0.889023910 C4 C 0.475264710 0.327316940 0.904082750 C5 C 0.671265250 -0.103877930 0.831967550 C6 C 0.424540940 0.167903310 0.910237300 C7 C 0.720750840 -0.009971090 0.756449120 C8 C 0.477889650 0.013932220 0.901338330 C9 C 0.815024490 0.046524750 0.893087600 C10 C 0.746788030 0.102923480 0.788340990 C11 C 0.650510550 -0.133135910 0.875180120 C12 C 0.580645800 0.020643510 0.886484750 C13 C 0.972447130 -0.035131490 0.938673600 C14 C 0.631462290 0.180345220 0.880319830 C15 C 0.918431850 0.085760440 0.912610280 C16 C 0.722081370 0.055821140 0.825801720 C17 C 0.645281050 -0.216070370 0.800657040 C18 C 0.816939630 -0.233237880 0.924922760 C19 C 0.764211340 -0.113180250 0.899252340 C20 C 0.921727910 -0.194549580 0.944826240 C21 C 1.081613440 -0.286170640 0.992106010 C22 C 1.137175980 -0.111537420 0.985364960 C23 C 0.721868170 -0.070045570 0.684663410 C24 C 0.666288660 -0.244667570 0.691404970 C25 C 0.261146380 0.311939860 0.935008380 C26 C 0.316708420 0.486571780 0.928263290 N1 N 0.419191510 0.477228900 0.913341140 N2 N 0.320931280 0.168424000 0.925262750 N3 N 1.076720610 -0.002106350 0.959094280 N4 N 0.978471480 -0.310925940 0.971011650 N5 N 0.743860860 0.031159750 0.718104220 N6 N 0.645605220 -0.277643020 0.730027110 O1 O 1.227342860 -0.073487360 1.001957320 O2 O 1.125481540 -0.393595850 1.014319600 O3 O 0.744494800 -0.025261030 0.652336120 O4 O 0.642597900 -0.345355990 0.664693550 O5 O 0.171518160 0.301811460 0.947914610 O6 O 0.273365760 0.621936320 0.935546090 H1 H 0.783828410 0.285848110 0.859003860 H2 H 0.617940470 0.457005340 0.884370180 H3 H 0.437903520 -0.108792730 0.906211310 H4 H 0.786046930 0.226024200 0.783256800 H5 H 0.611068480 -0.257092990 0.879963490 H6 H 0.958419080 0.208792370 0.908057290 H7 H 0.606011340 -0.339777020 0.805102070 H8 H 0.778402820 -0.357021310 0.929894880 H9 H 0.780488740 0.145837070 0.713201140 H10 H 0.608961720 -0.393189670 0.734012850 H11 H 0.942886900 -0.426584200 0.975758330 H12 H 1.114394060 0.112469350 0.954951060 H13 H 0.454777780 0.593322290 0.909048530 H14 H 0.283264010 0.054282980 0.929863470 #END data_TH5_02153 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 33.5065 _cell_length_b 20.0999 _cell_length_c 12.0794 _cell_angle_alpha 90.0 _cell_angle_beta 90.0437 _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 0.328994410 1.125465330 0.376152610 C2 C 0.393610560 0.941455580 0.342366830 C3 C 0.323204670 1.200960590 0.201817480 C4 C 0.310143860 1.207757330 0.092171780 C5 C 0.335434710 1.009786950 0.316058250 C6 C 0.290788070 1.154711040 0.039274460 C7 C 0.412965970 0.994500210 0.395267290 C8 C 0.284473960 1.094812040 0.095966250 C9 C 0.290657390 1.104251790 0.434890340 C10 C 0.393329250 1.055531180 0.408501940 C11 C 0.293172690 1.027291010 0.278255140 C12 C 0.297462120 1.088526780 0.204165050 C13 C 0.239187020 1.106419200 0.573558440 C14 C 0.316852170 1.141669440 0.257158690 C15 C 0.274819050 1.131853440 0.530086620 C16 C 0.354825370 1.062928080 0.369051900 C17 C 0.354597070 0.949383430 0.302645450 C18 C 0.236089560 1.025701930 0.424246240 C19 C 0.271267170 1.051107860 0.381900100 C20 C 0.219832540 1.053370120 0.520666430 C21 C 0.165870580 1.053126550 0.661117450 C22 C 0.187073350 1.111237970 0.719060610 C23 C 0.473835470 0.926543190 0.424883670 C24 C 0.452633450 0.868435920 0.366923390 C25 C 0.282978210 1.220343610 -0.133277120 C26 C 0.304184610 1.278451930 -0.075332830 N1 N 0.315796510 1.266423580 0.032626000 N2 N 0.278302360 1.163665640 -0.069844420 N3 N 0.221950020 1.132409340 0.669262510 N4 N 0.184458340 1.029643530 0.566804840 N5 N 0.451770140 0.984394700 0.433480310 N6 N 0.414274950 0.881638390 0.331013930 O1 O 0.174005610 1.136387390 0.802237530 O2 O 0.135135120 1.029870810 0.696010210 O3 O 0.507417900 0.921640200 0.460226400 O4 O 0.468553570 0.815124940 0.353965590 O5 O 0.271311060 1.224277000 -0.227631660 O6 O 0.310188950 1.330795200 -0.121415540 H1 H 0.344045480 1.166711420 0.417285830 H2 H 0.338156140 1.242329140 0.242007590 H3 H 0.269460440 1.054052900 0.054257380 H4 H 0.408580990 1.096279380 0.449570460 H5 H 0.278124110 0.986041700 0.237123870 H6 H 0.289564700 1.172929480 0.571669510 H7 H 0.339881180 0.908004740 0.261819980 H8 H 0.220870590 0.984645590 0.383941320 H9 H 0.466131530 1.022246770 0.471859910 H10 H 0.400682640 0.842881550 0.292983050 H11 H 0.170139670 0.991351800 0.529526300 H12 H 0.235587130 1.170729240 0.708381630 H13 H 0.329734990 1.305164810 0.069725910 H14 H 0.264281830 1.125797350 -0.109139040 #END data_TH5_02154 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.9809 _cell_length_b 10.1075 _cell_length_c 21.1943 _cell_angle_alpha 90.0 _cell_angle_beta 83.3162 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.128992250 0.367300930 0.782421120 C2 C 0.230395100 0.153150070 0.669467670 C3 C 0.075684850 0.505261100 0.722479370 C4 C 0.044733610 0.506322530 0.679252390 C5 C 0.156190950 0.181895130 0.715061930 C6 C 0.033354730 0.388157350 0.650755240 C7 C 0.241774580 0.271311470 0.697966140 C8 C 0.052916130 0.268808220 0.665453730 C9 C 0.110062530 0.264131450 0.830650880 C10 C 0.210059250 0.345006620 0.735232550 C11 C 0.107933760 0.148610020 0.729680750 C12 C 0.083434050 0.268652600 0.708166200 C13 C 0.085973920 0.173449140 0.933683400 C14 C 0.094832850 0.387031000 0.736715850 C15 C 0.103809610 0.278265330 0.895980280 C16 C 0.167590680 0.300271850 0.743610720 C17 C 0.187288140 0.108553220 0.678205560 C18 C 0.081044490 0.041808220 0.838958310 C19 C 0.098664490 0.145750290 0.802102670 C20 C 0.074597800 0.055280720 0.905187160 C21 C 0.049231040 -0.043715920 1.010054970 C22 C 0.061694540 0.085730830 1.041271500 C23 C 0.318797660 0.247196530 0.652313640 C24 C 0.306330980 0.117759780 0.621089400 C25 C -0.018809390 0.505596640 0.590174920 C26 C -0.006341650 0.635043650 0.621388680 N1 N 0.024460130 0.622737450 0.663233990 N2 N 0.002418110 0.393836480 0.608030110 N3 N 0.078994030 0.182511990 0.999725890 N4 N 0.056958360 -0.046399930 0.944524370 N5 N 0.285039880 0.311927070 0.687994860 N6 N 0.262997140 0.083026870 0.632794150 O1 O 0.056637660 0.101100800 1.098138930 O2 O 0.033783650 -0.136179830 1.040914790 O3 O 0.355571360 0.288820420 0.645914850 O4 O 0.332717100 0.051554890 0.588670520 O5 O -0.045309010 0.502499790 0.552705710 O6 O -0.022450670 0.739796040 0.609919900 H1 H 0.137841220 0.459181460 0.804579840 H2 H 0.084261740 0.597282300 0.744276350 H3 H 0.043877530 0.177886500 0.643128260 H4 H 0.219209810 0.436346340 0.757081590 H5 H 0.099088150 0.056727670 0.707520400 H6 H 0.112505140 0.369323770 0.918513950 H7 H 0.178821480 0.016946780 0.655936580 H8 H 0.072127950 -0.050084790 0.817373440 H9 H 0.293748710 0.397061690 0.708275180 H10 H 0.255269820 -0.002490340 0.611911120 H11 H 0.048581670 -0.132331520 0.924629310 H12 H 0.087052570 0.267241450 1.020987270 H13 H 0.032350020 0.708862650 0.683424560 H14 H -0.006130160 0.309298820 0.587068560 #END data_TH5_02155 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.5989 _cell_length_b 12.0828 _cell_length_c 23.6483 _cell_angle_alpha 90.0 _cell_angle_beta 125.6876 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.923242320 0.897632720 0.409904150 C2 C 0.985157890 0.854009330 0.258055920 C3 C 0.803314430 1.057092980 0.389096580 C4 C 0.708501240 1.103749810 0.345692920 C5 C 0.880756540 0.834951340 0.297215600 C6 C 0.635898010 1.051983310 0.282781600 C7 C 1.057762470 0.905771870 0.320967390 C8 C 0.658032940 0.953508000 0.263207240 C9 C 0.899250700 0.780283390 0.419985790 C10 C 1.041493560 0.922098140 0.372230880 C11 C 0.788875160 0.801827300 0.293472840 C12 C 0.751799230 0.908026330 0.306352470 C13 C 0.910861780 0.617291110 0.482769540 C14 C 0.824533070 0.959885250 0.369378150 C15 C 0.941311240 0.725365650 0.482570760 C16 C 0.953491190 0.886809830 0.360240160 C17 C 0.896206160 0.818514370 0.246339820 C18 C 0.796038760 0.621773790 0.356684020 C19 C 0.826518780 0.728421090 0.356960660 C20 C 0.838263980 0.565521220 0.419858500 C21 C 0.846826150 0.395096940 0.481629810 C22 C 0.926356510 0.451807200 0.550545980 C23 C 1.168785240 0.927817000 0.283552830 C24 C 1.089244890 0.871121570 0.214632200 C25 C 0.512906210 1.197871120 0.255413170 C26 C 0.592442850 1.254583950 0.324327520 N1 N 0.683234550 1.201589420 0.363087090 N2 N 0.542592500 1.101312350 0.241218790 N3 N 0.950848970 0.558241190 0.544376130 N4 N 0.810218730 0.457953700 0.422507610 N5 N 1.145126160 0.939746610 0.330394920 N6 N 1.004485370 0.839467000 0.208529630 O1 O 0.964454400 0.406076300 0.605999560 O2 O 0.818654160 0.302128090 0.479669710 O3 O 1.246335660 0.959504330 0.295577260 O4 O 1.100522690 0.855586670 0.169233610 O5 O 0.430428130 1.235522340 0.216635240 O6 O 0.576232850 1.339490840 0.342961350 H1 H 0.979698480 0.937883690 0.458822070 H2 H 0.858982250 1.097826170 0.437688870 H3 H 0.601296650 0.914099620 0.214397700 H4 H 1.098176980 0.962259220 0.420749810 H5 H 0.732423980 0.761576390 0.244553390 H6 H 0.997563750 0.764691130 0.531560150 H7 H 0.840484740 0.778527380 0.197459700 H8 H 0.739894870 0.580947640 0.308273030 H9 H 1.198248810 0.977247450 0.375567380 H10 H 0.952743390 0.802216250 0.162838820 H11 H 0.757867290 0.419490610 0.377494250 H12 H 1.003357060 0.594543010 0.590222380 H13 H 0.734899470 1.239934520 0.408355580 H14 H 0.489395010 1.064887290 0.195630620 #END data_TH5_02156 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.0925 _cell_length_b 13.4097 _cell_length_c 22.2574 _cell_angle_alpha 90.0 _cell_angle_beta 82.2029 _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 0.258062200 0.373440150 0.253059130 C2 C 0.251237740 0.569530980 0.406900740 C3 C 0.139788690 0.339256970 0.210728330 C4 C 0.082358600 0.378353230 0.185374930 C5 C 0.251731890 0.538325020 0.300419070 C6 C 0.078135590 0.481116390 0.174881770 C7 C 0.255463290 0.466769250 0.417394090 C8 C 0.131336920 0.544890860 0.189732720 C9 C 0.320783310 0.413066770 0.209630110 C10 C 0.257827380 0.399550280 0.368959900 C11 C 0.250246810 0.563626020 0.233640020 C12 C 0.187832120 0.505680580 0.214741240 C13 C 0.430999340 0.406343400 0.143048260 C14 C 0.192063500 0.402731420 0.225252220 C15 C 0.377534850 0.358345730 0.181867740 C16 C 0.255963330 0.435377320 0.310931430 C17 C 0.249373270 0.605186170 0.347961690 C18 C 0.369089470 0.563978800 0.160875330 C19 C 0.316554350 0.516016560 0.199119490 C20 C 0.426779340 0.509107270 0.132558150 C21 C 0.540184100 0.506984470 0.063431620 C22 C 0.544808170 0.394411690 0.074924820 C23 C 0.255167600 0.494127680 0.527643120 C24 C 0.250532040 0.606700220 0.516148760 C25 C -0.035154400 0.460800800 0.133303020 C26 C -0.030530990 0.348228630 0.144802420 N1 N 0.028247010 0.317691880 0.169914850 N2 N 0.020065400 0.516757970 0.149589060 N3 N 0.489327980 0.354705970 0.113927570 N4 N 0.481154460 0.553775910 0.093608540 N5 N 0.257188110 0.434620920 0.476747350 N6 N 0.249009000 0.633684420 0.456419690 O1 O 0.593646520 0.344618310 0.051377180 O2 O 0.585163490 0.550972830 0.030300700 O3 O 0.256902130 0.460556800 0.577746500 O4 O 0.248395730 0.666915800 0.556676690 O5 O -0.083786310 0.497284540 0.111567040 O6 O -0.075314630 0.290925520 0.132652800 H1 H 0.261346920 0.293534940 0.261219590 H2 H 0.142553990 0.259594430 0.218665840 H3 H 0.127561620 0.624327860 0.181427350 H4 H 0.261093660 0.320145080 0.377573800 H5 H 0.246962620 0.643532670 0.225484260 H6 H 0.381309000 0.278763750 0.189681790 H7 H 0.246103150 0.684879960 0.340329000 H8 H 0.366330550 0.643498310 0.152449190 H9 H 0.260239490 0.360620290 0.485029060 H10 H 0.245952030 0.708099140 0.449546210 H11 H 0.478836050 0.627939150 0.085589600 H12 H 0.493108520 0.280452920 0.121065210 H13 H 0.030563950 0.243323140 0.177236590 H14 H 0.016286540 0.590804450 0.141749060 #END data_TH5_02157 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.7226 _cell_length_b 28.1616 _cell_length_c 11.7108 _cell_angle_alpha 90.0 _cell_angle_beta 59.3596 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.265393960 0.409186420 0.133913710 C2 C 0.202189630 0.413166900 -0.193811430 C3 C 0.108697100 0.362959640 0.345514410 C4 C 0.051372350 0.319630860 0.401527730 C5 C 0.268546250 0.374070740 -0.058785630 C6 C 0.080823140 0.278981780 0.321851980 C7 C 0.172742850 0.453816420 -0.114140100 C8 C 0.167626430 0.281619270 0.186079290 C9 C 0.400382090 0.395756290 0.067829110 C10 C 0.191445900 0.454467780 -0.006137870 C11 C 0.319898970 0.333956760 -0.013544930 C12 C 0.223762980 0.324525570 0.131604300 C13 C 0.609665690 0.402258190 0.012612840 C14 C 0.194260750 0.365247920 0.211424620 C15 C 0.489408630 0.419305950 0.080299890 C16 C 0.239043570 0.414793270 0.021031880 C17 C 0.250374080 0.373124770 -0.165569500 C18 C 0.548345020 0.337969400 -0.079145090 C19 C 0.429887880 0.355034670 -0.011994950 C20 C 0.639119110 0.361611250 -0.067070180 C21 C 0.856216100 0.366407590 -0.127701910 C22 C 0.823952000 0.410935560 -0.040416380 C23 C 0.102990660 0.496022490 -0.249611740 C24 C 0.135238340 0.451490380 -0.336882540 C25 C -0.065111990 0.230061540 0.514069700 C26 C -0.097381230 0.274591990 0.601349200 N1 N -0.035504800 0.315375230 0.536088390 N2 N 0.021543210 0.236632530 0.381746050 N3 N 0.702849920 0.424647200 0.021757200 N4 N 0.759906350 0.345908960 -0.132604900 N5 N 0.125031550 0.492833280 -0.145880210 N6 N 0.182083890 0.414091370 -0.300221210 O1 O 0.899577350 0.432266540 -0.027527910 O2 O 0.958715810 0.350637190 -0.187512540 O3 O 0.061350570 0.531201260 -0.270776000 O4 O 0.120450680 0.449566030 -0.430744260 O5 O -0.112534040 0.192115810 0.558643930 O6 O -0.171697180 0.273747350 0.718636620 H1 H 0.242494630 0.440794740 0.195864390 H2 H 0.085244180 0.394216190 0.408067980 H3 H 0.189764060 0.249942780 0.125277640 H4 H 0.168341200 0.486114470 0.054917060 H5 H 0.342796230 0.302350300 -0.075502260 H6 H 0.467571780 0.450801280 0.141729460 H7 H 0.272868690 0.341838220 -0.227870450 H8 H 0.572108650 0.306534690 -0.141083980 H9 H 0.103333290 0.522446980 -0.089244180 H10 H 0.202906330 0.384994550 -0.358645360 H11 H 0.782561750 0.316598420 -0.190507150 H12 H 0.682969320 0.454045130 0.078925530 H13 H -0.057733080 0.344428680 0.594881280 H14 H 0.041858930 0.206976470 0.325470840 #END data_TH5_02158 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.873 _cell_length_b 10.4843 _cell_length_c 33.9285 _cell_angle_alpha 90.0 _cell_angle_beta 93.2151 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.072811530 0.497257550 0.902722170 C2 C 0.226268450 0.546973260 1.000254530 C3 C 0.096796710 0.612806050 0.836893510 C4 C 0.141933100 0.629477740 0.805886860 C5 C 0.186515230 0.453057230 0.938213630 C6 C 0.205312070 0.559953200 0.805312070 C7 C 0.162889250 0.616494180 1.000830360 C8 C 0.223621910 0.473687470 0.835743880 C9 C 0.060840820 0.353062900 0.901833830 C10 C 0.111092200 0.603971420 0.969835190 C11 C 0.190108320 0.368587570 0.901658960 C12 C 0.178769620 0.457821880 0.866234690 C13 C -0.005508940 0.157078770 0.900741470 C14 C 0.115275390 0.527470230 0.866810080 C15 C -0.003745870 0.290668390 0.901578850 C16 C 0.123022140 0.522706040 0.938789930 C17 C 0.237919190 0.464851620 0.968683420 C18 C 0.123076560 0.151546190 0.900433090 C19 C 0.124334420 0.283411720 0.901259480 C20 C 0.057869680 0.087553410 0.900169480 C21 C -0.007555380 -0.117713060 0.899012070 C22 C -0.076983790 -0.041551050 0.899640110 C23 C 0.200893280 0.716533730 1.064812530 C24 C 0.270326490 0.640384180 1.064179960 C25 C 0.235766760 0.661875160 0.742492990 C26 C 0.166340200 0.738044110 0.743124340 N1 N 0.125839450 0.714250180 0.775010750 N2 N 0.248613700 0.579573890 0.773897460 N3 N -0.069158030 0.089489210 0.900451200 N4 N 0.053616250 -0.045191820 0.899344710 N5 N 0.153546260 0.697054570 1.032819600 N6 N 0.276317410 0.562374960 1.031705940 O1 O -0.134168720 -0.093214870 0.899436800 O2 O -0.006899730 -0.232826760 0.898278460 O3 O 0.188907660 0.788180120 1.091486110 O4 O 0.316191200 0.648600020 1.090323990 O5 O 0.276023570 0.673627390 0.716308290 O6 O 0.148758660 0.813265230 0.717467760 H1 H 0.023529930 0.551317700 0.903170220 H2 H 0.047856030 0.667092150 0.837057400 H3 H 0.272807190 0.420340410 0.835018630 H4 H 0.062214000 0.658224250 0.970566110 H5 H 0.239391460 0.314530860 0.901213850 H6 H -0.053113640 0.343586760 0.902016620 H7 H 0.287164020 0.411462720 0.968524510 H8 H 0.171833070 0.096824170 0.899985910 H9 H 0.108039870 0.747874730 1.033646810 H10 H 0.322349980 0.512794900 1.031699630 H11 H 0.098943660 -0.096697210 0.898922460 H12 H -0.115365640 0.138397160 0.900860040 H13 H 0.080253140 0.765146920 0.775025120 H14 H 0.294559360 0.530048790 0.773078840 #END data_TH5_02159 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 9.0294 _cell_length_b 22.5593 _cell_length_c 38.3899 _cell_angle_alpha 90.0 _cell_angle_beta 95.6395 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.363745060 0.613153300 0.433886730 C2 C 0.040195940 0.749794510 0.406563100 C3 C 0.287820060 0.528028140 0.474303320 C4 C 0.190023890 0.481285360 0.479377820 C5 C 0.139464800 0.651760190 0.400648830 C6 C 0.073569020 0.468127390 0.453651670 C7 C 0.156652060 0.762953590 0.432288110 C8 C 0.054785880 0.501699530 0.422824700 C9 C 0.418341980 0.596822910 0.398678250 C10 C 0.265048930 0.720113550 0.442194930 C11 C 0.148219480 0.588802460 0.386274830 C12 C 0.151809180 0.547757220 0.418029270 C13 C 0.595950560 0.578467220 0.357159170 C14 C 0.268476380 0.560938190 0.443801610 C15 C 0.564627250 0.594301420 0.390959560 C16 C 0.256129560 0.664942420 0.426420960 C17 C 0.032011220 0.693781570 0.390716240 C18 C 0.331599680 0.567978290 0.339479560 C19 C 0.301676740 0.583643230 0.372905030 C20 C 0.479496670 0.565313280 0.331432270 C21 C 0.657119300 0.545770560 0.287433080 C22 C 0.784689280 0.560182220 0.315615450 C23 C 0.059796090 0.864626310 0.439582880 C24 C -0.067786560 0.850209070 0.411404020 C25 C -0.012775270 0.385418580 0.489123560 C26 C 0.114789560 0.399835720 0.517306780 N1 N 0.204524690 0.446737230 0.509634750 N2 N -0.021065860 0.421248900 0.459800160 N3 N 0.741376410 0.575252200 0.347998860 N4 N 0.515787020 0.549773270 0.298161640 N5 N 0.160411380 0.819235560 0.447354060 N6 N -0.065172110 0.793746540 0.397519100 O1 O 0.913468050 0.558377520 0.309693190 O2 O 0.679619580 0.531949240 0.258033750 O3 O 0.070664410 0.912357040 0.453823100 O4 O -0.163220820 0.885925680 0.402170780 O5 O -0.099298000 0.345531280 0.492541510 O6 O 0.134536700 0.371963800 0.544206820 H1 H 0.454296940 0.623386120 0.453890370 H2 H 0.377610690 0.537846010 0.494381420 H3 H -0.035725320 0.491147680 0.403074310 H4 H 0.354738400 0.730751120 0.462137020 H5 H 0.057663800 0.578574160 0.366271280 H6 H 0.655593580 0.604399600 0.410683990 H7 H -0.058593330 0.684047630 0.370828160 H8 H 0.242269250 0.557712160 0.319372960 H9 H 0.243854870 0.829387710 0.465968870 H10 H -0.149928900 0.784891260 0.378981860 H11 H 0.432870190 0.540149920 0.279308730 H12 H 0.826648920 0.584633900 0.366301380 H13 H 0.288087280 0.455716870 0.528450690 H14 H -0.105684630 0.411219980 0.441459300 #END data_TH5_02160 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 43.5224 _cell_length_b 7.5472 _cell_length_c 20.8713 _cell_angle_alpha 90.0 _cell_angle_beta 54.2162 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.357572090 0.996150860 0.122911220 C2 C 0.461189300 0.997174070 0.105310900 C3 C 0.361658180 0.905941690 -0.002235380 C4 C 0.371235660 0.776099520 -0.059084120 C5 C 0.408714540 0.849022240 0.118967490 C6 C 0.385548910 0.612200380 -0.056233130 C7 C 0.446875770 1.161072890 0.102462710 C8 C 0.390300740 0.577974220 0.003467970 C9 C 0.330127200 0.895467320 0.199770350 C10 C 0.413245720 1.168482840 0.107919550 C11 C 0.384062200 0.692820950 0.128187780 C12 C 0.380778250 0.706867770 0.059338050 C13 C 0.272879190 0.842182130 0.329015320 C14 C 0.366438400 0.871061840 0.056482820 C15 C 0.294588220 0.951008020 0.262418290 C16 C 0.394375540 1.013216790 0.116112220 C17 C 0.441888060 0.840506670 0.113620810 C18 C 0.323230490 0.623050760 0.268128090 C19 C 0.344466720 0.731274290 0.202628200 C20 C 0.287193180 0.678289060 0.331869260 C21 C 0.228852250 0.615685040 0.465219680 C22 C 0.213172470 0.795225750 0.462094480 C23 C 0.500291620 1.321459670 0.088270110 C24 C 0.515973640 1.141911230 0.091382910 C25 C 0.391174430 0.506664670 -0.175237690 C26 C 0.375497650 0.686215370 -0.178364430 N1 N 0.366978930 0.804429340 -0.119511880 N2 N 0.394706260 0.486935620 -0.113990360 N3 N 0.236896590 0.891811030 0.393754860 N4 N 0.264625620 0.574328370 0.399284480 N5 N 0.467004630 1.313540320 0.094146640 N6 N 0.494730100 0.996048180 0.099671010 O1 O 0.182269270 0.847396490 0.515801370 O2 O 0.211009390 0.518265690 0.521523930 O3 O 0.516094700 1.459249930 0.081179170 O4 O 0.544844200 1.130112770 0.086875530 O5 O 0.399755780 0.391540980 -0.223143140 O6 O 0.371021720 0.720688830 -0.228879650 H1 H 0.346442900 1.123596300 0.120695320 H2 H 0.350599090 1.032378380 -0.004972780 H3 H 0.401403470 0.450663470 0.005141460 H4 H 0.402407970 1.296040500 0.105649070 H5 H 0.395193570 0.565382210 0.130403690 H6 H 0.283244000 1.077634780 0.260804030 H7 H 0.453209360 0.714313120 0.115766310 H8 H 0.334047800 0.495936080 0.270932670 H9 H 0.457014690 1.432877550 0.092003130 H10 H 0.505414050 0.878668880 0.101634990 H11 H 0.274581860 0.455619430 0.402200620 H12 H 0.226181670 1.009817500 0.392552990 H13 H 0.356680030 0.922167430 -0.122343800 H14 H 0.405075320 0.367952170 -0.112700160 #END data_TH5_02161 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 33.9631 _cell_length_b 19.1699 _cell_length_c 12.1829 _cell_angle_alpha 90.0 _cell_angle_beta 98.7951 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.171399400 0.365677490 0.177626120 C2 C 0.213362590 0.332881430 0.525436800 C3 C 0.107227840 0.440191370 0.124992170 C4 C 0.088137510 0.504431690 0.132507540 C5 C 0.205106020 0.403128160 0.359903550 C6 C 0.108379950 0.559496120 0.192346480 C7 C 0.193121660 0.277816280 0.465598500 C8 C 0.147733330 0.550377140 0.244735310 C9 C 0.209075450 0.387548110 0.132162920 C10 C 0.178816690 0.285650060 0.352152800 C11 C 0.208862610 0.467585600 0.288372300 C12 C 0.166350310 0.486801990 0.236900930 C13 C 0.258784120 0.385021290 0.011174390 C14 C 0.146071560 0.431638480 0.176951930 C15 C 0.223596110 0.358761030 0.042257430 C16 C 0.184827640 0.347964170 0.299957430 C17 C 0.219321450 0.395839860 0.471894410 C18 C 0.264104480 0.468940900 0.162002740 C19 C 0.229355500 0.442710450 0.192112260 C20 C 0.279028210 0.440082190 0.071017210 C21 C 0.331210920 0.440060020 -0.050900310 C22 C 0.309035160 0.379741490 -0.116453080 C23 C 0.200692860 0.202824270 0.633421750 C24 C 0.222863110 0.263149050 0.698975580 C25 C 0.049606010 0.637100130 0.149362640 C26 C 0.027430160 0.576777280 0.083818800 N1 N 0.049022010 0.515819080 0.081728660 N2 N 0.088233870 0.622486110 0.197646190 N3 N 0.274703090 0.357903950 -0.078751150 N4 N 0.313919720 0.464563490 0.037176280 N5 N 0.187867930 0.216125050 0.522220920 N6 N 0.227080370 0.322791220 0.638133500 O1 O 0.320947230 0.353519410 -0.195278190 O2 O 0.361593770 0.464097850 -0.075124850 O3 O 0.194987080 0.147812340 0.676586960 O4 O 0.235623620 0.258398530 0.796758100 O5 O 0.034172460 0.693181070 0.157764670 O6 O -0.006480280 0.582598710 0.037623340 H1 H 0.155660060 0.322859700 0.131098880 H2 H 0.091291770 0.397901220 0.078462720 H3 H 0.163135790 0.593337550 0.290853820 H4 H 0.163184840 0.242700830 0.306594970 H5 H 0.224602590 0.510400080 0.334906750 H6 H 0.208153720 0.316125940 -0.004624740 H7 H 0.235029950 0.438141890 0.518978150 H8 H 0.280004660 0.511551540 0.207771710 H9 H 0.173307550 0.175894910 0.480104000 H10 H 0.241750670 0.362092480 0.682440370 H11 H 0.328867040 0.504310020 0.079585010 H12 H 0.260415100 0.318122060 -0.122762700 H13 H 0.034018150 0.476534190 0.038236370 H14 H 0.102466490 0.662731770 0.240565760 #END data_TH5_02162 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.9177 _cell_length_b 14.3423 _cell_length_c 28.1246 _cell_angle_alpha 90.0 _cell_angle_beta 98.4332 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.390149600 0.504789810 0.603999740 C2 C 0.387963260 0.532155140 0.756252480 C3 C 0.532587880 0.456484020 0.575843560 C4 C 0.597397300 0.390028160 0.577068050 C5 C 0.386614370 0.441068090 0.684329950 C6 C 0.594352830 0.307997460 0.603861710 C7 C 0.391004630 0.614185630 0.729459230 C8 C 0.526497320 0.292338280 0.629459990 C9 C 0.311056730 0.446192640 0.587414100 C10 C 0.391850700 0.609353750 0.679770270 C11 C 0.384514850 0.352974840 0.653587760 C12 C 0.462801650 0.358295090 0.628056560 C13 C 0.178133800 0.405507170 0.539682420 C14 C 0.465850770 0.440473180 0.601213680 C15 C 0.246682370 0.467041540 0.550351670 C16 C 0.389663320 0.523246650 0.657488340 C17 C 0.385762720 0.445203360 0.733385970 C18 C 0.240584350 0.302901170 0.603969300 C19 C 0.308004690 0.364015060 0.614257230 C20 C 0.175085730 0.323479890 0.566477890 C21 C 0.037936200 0.277698480 0.518528350 C22 C 0.041273730 0.367557500 0.489176180 C23 C 0.392518270 0.711916870 0.802340280 C24 C 0.389194430 0.622054170 0.831692400 C25 C 0.729818930 0.252173770 0.580238560 C26 C 0.733157380 0.342038790 0.550890250 N1 N 0.666085320 0.402716900 0.552160490 N2 N 0.660189030 0.243813080 0.604063980 N3 N 0.111604920 0.423179850 0.502710870 N4 N 0.105698900 0.264282400 0.554619030 N5 N 0.393118590 0.699154680 0.753689360 N6 N 0.387219440 0.540251240 0.805590780 O1 O -0.013910020 0.387702810 0.456623290 O2 O -0.020020180 0.222973740 0.510423460 O3 O 0.394457220 0.788088410 0.820733850 O4 O 0.388374810 0.623358020 0.874540790 O5 O 0.784436400 0.193317240 0.582192810 O6 O 0.790560700 0.358056580 0.528397310 H1 H 0.392515680 0.568575790 0.583166590 H2 H 0.535548690 0.519751200 0.554989950 H3 H 0.524747640 0.228606650 0.650090520 H4 H 0.394214240 0.673273850 0.659361010 H5 H 0.382148160 0.289192970 0.674424060 H6 H 0.248429970 0.530352770 0.529389160 H7 H 0.383410670 0.382122050 0.754458250 H8 H 0.237612420 0.239216810 0.624492650 H9 H 0.395319870 0.758994240 0.734816670 H10 H 0.385034790 0.481615600 0.825415040 H11 H 0.102618640 0.204776210 0.573650830 H12 H 0.112921940 0.482148820 0.483046830 H13 H 0.669162460 0.461626420 0.532657690 H14 H 0.658865050 0.184243470 0.623253500 #END data_TH5_02163 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 7.2923 _cell_length_b 17.0663 _cell_length_c 23.061 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.672061590 0.485368970 0.945765700 C2 C 0.973865260 0.274391130 0.908794420 C3 C 0.768833370 0.565675050 1.036703980 C4 C 0.907015330 0.607351850 1.065538410 C5 C 0.939847500 0.414584870 0.909297160 C6 C 1.080733670 0.615256440 1.040176240 C7 C 0.800146100 0.266485710 0.934154430 C8 C 1.116453210 0.581490550 0.985954150 C9 C 0.666316740 0.526974890 0.887093330 C10 C 0.695962020 0.333215560 0.947114840 C11 C 0.993565210 0.499997080 0.898827290 C12 C 0.979291380 0.540451920 0.957795790 C13 C 0.530686530 0.592311920 0.805222270 C14 C 0.805257910 0.532534410 0.983203270 C15 C 0.512208200 0.555415050 0.859188170 C16 C 0.765816140 0.406665460 0.934704290 C17 C 1.043588400 0.349034770 0.896365970 C18 C 0.859818340 0.571225190 0.808434200 C19 C 0.840348150 0.534891430 0.861683980 C20 C 0.704401790 0.600211920 0.779857940 C21 C 0.572732150 0.667936730 0.694284460 C22 C 0.382433740 0.659280100 0.722069040 C23 C 0.827063440 0.121605280 0.934811270 C24 C 1.017375790 0.130265670 0.907034890 C25 C 1.193769550 0.692726440 1.123866620 C26 C 1.003471920 0.684061840 1.151651950 N1 N 0.877567420 0.641888590 1.119532070 N2 N 1.214084420 0.657199920 1.070402940 N3 N 0.379865080 0.622011100 0.775261430 N4 N 0.716377270 0.637311810 0.726125950 N5 N 0.736220630 0.191107900 0.945768870 N6 N 1.072730590 0.206421320 0.896638510 O1 O 0.245370640 0.683480590 0.698806170 O2 O 0.594211870 0.699361300 0.647879140 O3 O 0.762315100 0.058330210 0.946146620 O4 O 1.111191270 0.074206570 0.895235610 O5 O 1.316307700 0.728149530 1.147356350 O6 O 0.967471610 0.712259270 1.198293370 H1 H 0.536982480 0.479220700 0.965485820 H2 H 0.634822960 0.559902540 1.056715190 H3 H 1.251398780 0.587952890 0.966701190 H4 H 0.561643870 0.326450080 0.966745770 H5 H 1.128645220 0.506139050 0.879106720 H6 H 0.377108250 0.549600320 0.878446150 H7 H 1.178220820 0.354508180 0.876729590 H8 H 0.993667910 0.577640240 0.788422300 H9 H 0.610994290 0.184471400 0.964076330 H10 H 1.198407900 0.211203440 0.878323350 H11 H 0.840923860 0.643453190 0.707268200 H12 H 0.253517900 0.616733950 0.793033390 H13 H 0.752801980 0.636666130 1.138396810 H14 H 1.340207950 0.663402120 1.052635630 #END data_TH5_02164 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.0483 _cell_length_b 11.2872 _cell_length_c 32.7282 _cell_angle_alpha 90.0 _cell_angle_beta 62.1323 _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 0.329560040 0.796258230 0.403679720 C2 C 0.268681840 0.421620730 0.391830930 C3 C 0.295528980 0.874446920 0.482428380 C4 C 0.350744820 0.871039890 0.515907680 C5 C 0.426559270 0.590951790 0.393845850 C6 C 0.483511450 0.796616330 0.509834760 C7 C 0.135918000 0.496043000 0.397902120 C8 C 0.561197360 0.725519510 0.470276990 C9 C 0.491287240 0.824516290 0.359886030 C10 C 0.149008390 0.618710660 0.401961130 C11 C 0.575272670 0.658519970 0.392440270 C12 C 0.505907950 0.729424300 0.437406810 C13 C 0.671411100 0.926672990 0.289463800 C14 C 0.372903560 0.803984180 0.443490280 C15 C 0.514195190 0.912379070 0.328010940 C16 C 0.293554080 0.665508570 0.399929150 C17 C 0.414682320 0.469784880 0.389811070 C18 C 0.779860750 0.763448510 0.315855540 C19 C 0.624293160 0.749955550 0.353800960 C20 C 0.804174870 0.852244930 0.283388870 C21 C 0.996058310 0.954069750 0.210518880 C22 C 0.850619640 1.035599720 0.217172850 C23 C -0.033018930 0.324984590 0.396099010 C24 C 0.112414560 0.243455610 0.389452430 C25 C 0.466850890 0.862226360 0.584203590 C26 C 0.321401290 0.943747460 0.590857950 N1 N 0.277132190 0.940220310 0.555783060 N2 N 0.534316860 0.796050590 0.544019650 N3 N 0.701230860 1.013811550 0.256308920 N4 N 0.958412510 0.869630000 0.244540020 N5 N -0.006948080 0.444305740 0.399714240 N6 N 0.250238530 0.300140920 0.387949430 O1 O 0.866651670 1.113070480 0.189973520 O2 O 1.133263280 0.963630820 0.177780590 O3 O -0.160732430 0.286849090 0.397997760 O4 O 0.105857950 0.137395130 0.385819480 O5 O 0.517913600 0.856800170 0.612265470 O6 O 0.251273180 1.006230520 0.624466110 H1 H 0.226323380 0.854125820 0.408401160 H2 H 0.192654620 0.932370370 0.487462080 H3 H 0.663867810 0.668215330 0.465910080 H4 H 0.045505050 0.675541030 0.406653220 H5 H 0.678502820 0.600644910 0.387718380 H6 H 0.412250020 0.970465190 0.332389430 H7 H 0.516732490 0.411393310 0.385099880 H8 H 0.883462320 0.706302220 0.310828410 H9 H -0.103862510 0.496928450 0.404082990 H10 H 0.345067130 0.245277660 0.383553320 H11 H 1.055481300 0.816564410 0.239687420 H12 H 0.606547320 1.068230220 0.260227330 H13 H 0.181092950 0.994395310 0.560651950 H14 H 0.630039950 0.742749340 0.540115600 #END data_TH5_02165 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.6935 _cell_length_b 15.7185 _cell_length_c 32.8813 _cell_angle_alpha 90.0 _cell_angle_beta 40.8488 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.228533810 0.563349310 0.580029280 C2 C 0.086430870 0.547560400 0.540325030 C3 C 0.154279920 0.492151720 0.681911100 C4 C 0.121570960 0.417560500 0.717058220 C5 C 0.179309570 0.487968630 0.544583210 C6 C 0.125186830 0.340283310 0.693952590 C7 C 0.082817180 0.624838120 0.563428310 C8 C 0.161512790 0.337517060 0.635676700 C9 C 0.324500090 0.537407290 0.518493660 C10 C 0.127837090 0.633505370 0.577151900 C11 C 0.235225360 0.420331570 0.537267020 C12 C 0.193641480 0.411435670 0.601294820 C13 C 0.485823570 0.549064850 0.430095870 C14 C 0.190020730 0.488852230 0.624441680 C15 C 0.402669630 0.581828760 0.486224520 C16 C 0.175687660 0.565385300 0.567729700 C17 C 0.135069960 0.478866200 0.530918790 C18 C 0.409905750 0.427200340 0.439985340 C19 C 0.328122810 0.459991860 0.495344720 C20 C 0.489439670 0.471791060 0.406987700 C21 C 0.655895840 0.480185710 0.314792860 C22 C 0.651934250 0.564837360 0.340105750 C23 C -0.013073400 0.689887280 0.560107220 C24 C -0.009121620 0.605228930 0.534803540 C25 C 0.054774550 0.263185510 0.788346690 C26 C 0.050806950 0.347841090 0.813660120 N1 N 0.084869860 0.417358510 0.775250140 N2 N 0.091872570 0.267662280 0.730492250 N3 N 0.566606270 0.591269040 0.395739950 N4 N 0.573610680 0.441579620 0.350974840 N5 N 0.033638670 0.691479500 0.572066350 N6 N 0.040645390 0.541784870 0.527307060 O1 O 0.718946050 0.605090230 0.313034520 O2 O 0.726209030 0.449907300 0.266639190 O3 O -0.054233440 0.750492700 0.568813820 O4 O -0.046998290 0.595299690 0.522436230 O5 O 0.027258420 0.197613280 0.817241610 O6 O 0.019976830 0.352800220 0.863647440 H1 H 0.225722070 0.623439020 0.597994660 H2 H 0.151168440 0.551644100 0.700222800 H3 H 0.163994750 0.277368510 0.618217920 H4 H 0.124609180 0.693600370 0.595018770 H5 H 0.238033530 0.360244730 0.519300980 H6 H 0.400613030 0.641701210 0.503705920 H7 H 0.137442680 0.419320030 0.513011840 H8 H 0.413447320 0.367436520 0.421689840 H9 H 0.030417970 0.747679620 0.588719060 H10 H 0.042638620 0.486372460 0.510596920 H11 H 0.577291880 0.385853260 0.333703270 H12 H 0.565063470 0.647151960 0.411839050 H13 H 0.081792390 0.472693010 0.792553640 H14 H 0.094026500 0.211385960 0.714422690 #END data_TH5_02166 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 13.0938 _cell_length_b 14.2517 _cell_length_c 32.1628 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.955463600 0.055077430 0.395124030 C2 C 0.870090960 0.033391710 0.266215470 C3 C 1.147206660 0.084955620 0.411857980 C4 C 1.232447630 0.143539410 0.407392160 C5 C 0.916911860 0.122109910 0.326916810 C6 C 1.224620900 0.226920280 0.384492120 C7 C 0.877913790 -0.049988570 0.289115340 C8 C 1.131546140 0.251803020 0.366032930 C9 C 0.876034710 0.122784700 0.412818860 C10 C 0.905444580 -0.047027690 0.331195510 C11 C 0.940977810 0.209391260 0.352742070 C12 C 1.047797460 0.193575710 0.370594150 C13 C 0.745994320 0.178057010 0.459627130 C14 C 1.055637830 0.110045070 0.393536300 C15 C 0.815481460 0.108492050 0.447476320 C16 C 0.924751330 0.038578870 0.349857900 C17 C 0.889788110 0.119824000 0.285370940 C18 C 0.799810700 0.275335000 0.401650640 C19 C 0.868190640 0.206315210 0.389876640 C20 C 0.738161900 0.261434970 0.436725730 C21 C 0.603763240 0.322314390 0.483904910 C22 C 0.612340730 0.230975960 0.508991530 C23 C 0.829995380 -0.145338910 0.227619410 C24 C 0.821434810 -0.053998490 0.202532130 C25 C 1.406514610 0.265333550 0.397692210 C26 C 1.415090470 0.173989160 0.422775540 N1 N 1.326518410 0.121550640 0.425213140 N2 N 1.311358100 0.283069820 0.380852110 N3 N 0.683183290 0.167208490 0.494300110 N4 N 0.668008070 0.328722650 0.449935630 N5 N 0.857638130 -0.134378400 0.268799790 N6 N 0.842475420 0.027140680 0.224440650 O1 O 0.560568560 0.216422400 0.539373060 O2 O 0.544858400 0.383862190 0.493390830 O3 O 0.813608720 -0.221115050 0.212227430 O4 O 0.797928550 -0.053677070 0.166238100 O5 O 1.478210450 0.317589610 0.393135160 O6 O 1.493933970 0.150137970 0.439112790 H1 H 0.961547410 -0.009758220 0.412929810 H2 H 1.154078340 0.020565370 0.429650020 H3 H 1.126302730 0.316501620 0.348369100 H4 H 0.911288020 -0.111982110 0.348642450 H5 H 0.934891140 0.274223010 0.334933670 H6 H 0.820945970 0.044202380 0.465420110 H7 H 0.883512010 0.183961580 0.267364450 H8 H 0.793147970 0.340132170 0.384137570 H9 H 0.862972890 -0.195176540 0.284935320 H10 H 0.836519880 0.086766380 0.207502060 H11 H 0.661493480 0.389300610 0.433709390 H12 H 0.687972080 0.107361290 0.511146500 H13 H 1.333346480 0.061553150 0.441836620 H14 H 1.306880510 0.343501810 0.364406130 #END data_TH5_02167 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 19.3005 _cell_length_b 19.3005 _cell_length_c 19.3005 _cell_angle_alpha 109.2159 _cell_angle_beta 109.2159 _cell_angle_gamma 109.2159 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.371816170 0.462444270 0.097174560 C2 C 0.189873420 0.216954580 -0.118207840 C3 C 0.440075690 0.583657960 0.069154900 C4 C 0.428426130 0.632651120 0.031343820 C5 C 0.231571200 0.359151680 -0.023914810 C6 C 0.347234260 0.618589430 -0.014832940 C7 C 0.271063400 0.231014400 -0.072030290 C8 C 0.277607040 0.555518340 -0.023249040 C9 C 0.328144170 0.474651460 0.149848760 C10 C 0.332765720 0.309759660 -0.001351050 C11 C 0.221552520 0.436418870 0.011713870 C12 C 0.289670040 0.507451650 0.014270340 C13 C 0.312330980 0.505670910 0.273272300 C14 C 0.371008850 0.521539930 0.060532010 C15 C 0.360905930 0.497063040 0.234128540 C16 C 0.312908570 0.373237760 0.022345140 C17 C 0.170296530 0.281623910 -0.093755590 C18 C 0.198435660 0.468916510 0.141726770 C19 C 0.246804100 0.460561370 0.103588090 C20 C 0.231137190 0.491603680 0.227094900 C21 C 0.211041340 0.522928590 0.352156410 C22 C 0.299984510 0.538335670 0.402741000 C23 C 0.231876530 0.085091870 -0.167053960 C24 C 0.142937000 0.069691970 -0.217644990 C25 C 0.402616540 0.732445460 -0.047101870 C26 C 0.491558460 0.747844890 0.003477420 N1 N 0.495862100 0.696047620 0.038071380 N2 N 0.338582660 0.668807650 -0.051380550 N3 N 0.342329180 0.528128200 0.358033120 N4 N 0.185043230 0.500874630 0.268579510 N5 N 0.287749870 0.164894480 -0.098624310 N6 N 0.130472120 0.137656330 -0.188071960 O1 O 0.330334650 0.557961960 0.476362030 O2 O 0.167298240 0.529733690 0.383638580 O3 O 0.251141570 0.030973360 -0.186119980 O4 O 0.088107170 0.002746990 -0.278865640 O5 O 0.390031930 0.773304370 -0.080605940 O6 O 0.553073830 0.801527900 0.012105610 H1 H 0.434947770 0.473376000 0.133079770 H2 H 0.503191610 0.595056460 0.104768710 H3 H 0.215020730 0.545144000 -0.059130470 H4 H 0.395424310 0.319989240 0.033959230 H5 H 0.158418870 0.425480570 -0.024195170 H6 H 0.423686450 0.508095480 0.270443340 H7 H 0.107252660 0.270083370 -0.129934810 H8 H 0.135509740 0.458168450 0.106548230 H9 H 0.346102640 0.174105450 -0.065899750 H10 H 0.071566500 0.126563910 -0.222043660 H11 H 0.126307630 0.490925960 0.236052790 H12 H 0.400855200 0.538486070 0.392196030 H13 H 0.554873010 0.706930010 0.071213050 H14 H 0.280332720 0.659388670 -0.084922150 #END data_TH5_02168 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 24.1509 _cell_length_b 24.1509 _cell_length_c 23.7034 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.141871460 0.294114970 -0.086669190 C2 C 0.197871010 0.348790670 0.076518310 C3 C 0.204229110 0.316856690 -0.173176440 C4 C 0.255862510 0.311086460 -0.199490540 C5 C 0.200441110 0.286774540 -0.002846820 C6 C 0.297961410 0.280493670 -0.173297670 C7 C 0.155771130 0.379382340 0.050327050 C8 C 0.288471510 0.255640670 -0.120762670 C9 C 0.125740210 0.233772520 -0.076242160 C10 C 0.135976110 0.363439120 -0.002814080 C11 C 0.219784510 0.237496720 -0.038192880 C12 C 0.237390470 0.261545590 -0.095086280 C13 C 0.067688690 0.152845690 -0.077387120 C14 C 0.195215110 0.292192740 -0.121327050 C15 C 0.075909240 0.208950200 -0.089908830 C16 C 0.158266070 0.317422190 -0.029086160 C17 C 0.220220990 0.302221740 0.049597730 C18 C 0.160147160 0.147734190 -0.037490700 C19 C 0.167914330 0.203124600 -0.049999970 C20 C 0.109785660 0.122253650 -0.051190790 C21 C 0.051921020 0.037404010 -0.051150940 C22 C 0.005804860 0.070916800 -0.079846050 C23 C 0.151142930 0.444732280 0.130915280 C24 C 0.197265910 0.411222860 0.159604940 C25 C 0.362451120 0.298551220 -0.252633240 C26 C 0.316334720 0.332068170 -0.281324370 N1 N 0.267125810 0.335100220 -0.251735210 N2 N 0.348677560 0.275838800 -0.200995910 N3 N 0.018264120 0.125819550 -0.090259610 N4 N 0.099811640 0.066558740 -0.039511380 N5 N 0.134750320 0.425409800 0.078643930 N6 N 0.216299890 0.366146940 0.129382140 O1 O -0.038129100 0.050443750 -0.092296640 O2 O 0.046410470 -0.010991000 -0.039704570 O3 O 0.130843720 0.485067870 0.152759400 O4 O 0.215397770 0.423644680 0.205347890 O5 O 0.407465870 0.292661410 -0.273948920 O6 O 0.322930020 0.354107340 -0.326541030 H1 H 0.109135970 0.317903400 -0.107034640 H2 H 0.171918510 0.340624320 -0.193813190 H3 H 0.321340150 0.232046760 -0.100846360 H4 H 0.103375710 0.387407260 -0.022724180 H5 H 0.252519590 0.213710800 -0.017823700 H6 H 0.043054090 0.232259410 -0.110193040 H7 H 0.252797670 0.278824550 0.070239800 H8 H 0.192467220 0.123680470 -0.017216430 H9 H 0.104329960 0.447909850 0.060256670 H10 H 0.246686230 0.344466410 0.148819830 H11 H 0.129827200 0.043930150 -0.020604370 H12 H -0.012522050 0.147376010 -0.109180740 H13 H 0.237129400 0.357324700 -0.271164160 H14 H 0.379481330 0.253874050 -0.182599160 #END data_TH5_02169 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 39.8632 _cell_length_b 12.713 _cell_length_c 12.7799 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.381134560 0.940977900 0.047685760 C2 C 0.420061310 0.657179910 0.185672790 C3 C 0.322039260 1.003563120 0.107879010 C4 C 0.301395590 1.036156020 0.190487480 C5 C 0.407130800 0.841936700 0.190274090 C6 C 0.314315740 1.042542210 0.292306830 C7 C 0.407142460 0.650793530 0.083853020 C8 C 0.347892660 1.016339140 0.311624620 C9 C 0.410519440 1.017684620 0.056802410 C10 C 0.394149230 0.740753870 0.035162510 C11 C 0.405046290 0.952795610 0.236124490 C12 C 0.368092050 0.984241710 0.229640630 C13 C 0.451366910 1.144083730 -0.001368140 C14 C 0.355148720 0.977846030 0.127636880 C15 C 0.424308640 1.077156310 -0.022951210 C16 C 0.394187840 0.835538520 0.088271220 C17 C 0.420001710 0.753533840 0.238912360 C18 C 0.450164910 1.089927680 0.180788380 C19 C 0.423463920 1.024079890 0.158805010 C20 C 0.464288700 1.150464990 0.100448880 C21 C 0.506994920 1.281060190 0.045256680 C22 C 0.492840410 1.274066920 -0.066280290 C23 C 0.419873270 0.460054830 0.074335880 C24 C 0.434022730 0.467048810 0.185880640 C25 C 0.259510050 1.102915270 0.361862180 C26 C 0.245355850 1.095911300 0.250324230 N1 N 0.267852520 1.062961460 0.174866440 N2 N 0.292880210 1.075330760 0.372104680 N3 N 0.466189880 1.205714030 -0.078864450 N4 N 0.491222160 1.218072300 0.118369830 N5 N 0.407705920 0.553342710 0.033838680 N6 N 0.432734150 0.565715750 0.231073420 O1 O 0.504325020 1.324950480 -0.137538890 O2 O 0.530267740 1.337783510 0.066924140 O3 O 0.419494260 0.378511690 0.025942590 O4 O 0.445428210 0.391330290 0.230423180 O5 O 0.242519050 1.130607220 0.435044080 O6 O 0.216571520 1.117757610 0.230581420 H1 H 0.371088820 0.936010070 -0.031486700 H2 H 0.311790540 0.998891140 0.029348420 H3 H 0.357646290 1.021549310 0.390733070 H4 H 0.384207150 0.734958110 -0.043676910 H5 H 0.415092850 0.957755350 0.315296440 H6 H 0.414493750 1.072798350 -0.102037070 H7 H 0.430063420 0.757627090 0.317709880 H8 H 0.460356070 1.095447930 0.259337550 H9 H 0.398463790 0.547509450 -0.039720710 H10 H 0.442147890 0.569105500 0.304572620 H11 H 0.500823090 1.223522220 0.191510200 H12 H 0.457130890 1.201937610 -0.152777710 H13 H 0.258164740 1.058720850 0.101758220 H14 H 0.301853130 1.080325730 0.446048640 #END data_TH5_02170 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 12.0979 _cell_length_b 12.1041 _cell_length_c 16.2506 _cell_angle_alpha 90.0 _cell_angle_beta 65.9041 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.015450480 0.714707590 0.256870410 C2 C 0.368206770 0.866096150 0.148691890 C3 C -0.117996280 0.738988730 0.166660530 C4 C -0.130930640 0.722068810 0.085745220 C5 C 0.228529290 0.723122630 0.151659250 C6 C -0.038887280 0.669300830 0.013230970 C7 C 0.276166210 0.918862320 0.221207490 C8 C 0.066187960 0.633400780 0.021555270 C9 C 0.041228010 0.597642840 0.279670200 C10 C 0.159622870 0.873207860 0.259032390 C11 C 0.185797960 0.617049820 0.122667170 C12 C 0.078216190 0.650436730 0.101653990 C13 C 0.018623770 0.435880220 0.371143080 C14 C -0.013994660 0.703298090 0.174299910 C15 C -0.016007010 0.543833780 0.361279370 C16 C 0.136321380 0.775985380 0.224304500 C17 C 0.343805390 0.767616800 0.113923310 C18 C 0.168182630 0.438246880 0.216180860 C19 C 0.133440980 0.544780270 0.207026090 C20 C 0.110672400 0.383114520 0.298631600 C21 C 0.091671080 0.213901630 0.389521390 C22 C -0.009161250 0.271705680 0.468955610 C23 C 0.415842900 1.068693980 0.221555740 C24 C 0.516668410 1.010895380 0.142111230 C25 C -0.155098980 0.686209700 -0.081452200 C26 C -0.255924710 0.744022930 -0.002017920 N1 N -0.233881300 0.756426330 0.074478190 N2 N -0.055580450 0.654209530 -0.065992470 N3 N -0.036107250 0.377925900 0.451920260 N4 N 0.142208180 0.275712500 0.311455440 N5 N 0.304494890 1.016661250 0.253634670 N6 N 0.482792370 0.914441220 0.113167660 O1 O -0.060819660 0.226953760 0.541004840 O2 O 0.124001850 0.120986180 0.395388380 O3 O 0.433334750 1.153590760 0.253371240 O4 O 0.618156610 1.047645470 0.107732160 O5 O -0.162882520 0.670176440 -0.152217610 O6 O -0.347704540 0.776166200 -0.006606790 H1 H -0.056117560 0.755739510 0.313256210 H2 H -0.189787830 0.779920130 0.222387880 H3 H 0.136901090 0.592641550 -0.034986770 H4 H 0.089015940 0.914715390 0.315151670 H5 H 0.257372480 0.576023830 0.066281680 H6 H -0.087367260 0.583935790 0.417832690 H7 H 0.415700820 0.727425900 0.057776650 H8 H 0.239335340 0.396656800 0.160470660 H9 H 0.238955190 1.055708630 0.305983440 H10 H 0.550181180 0.877283580 0.060779590 H11 H 0.208525170 0.236534500 0.259697930 H12 H -0.102722710 0.414961070 0.504891990 H13 H -0.301116230 0.794671530 0.126251710 H14 H 0.010112210 0.616232570 -0.118945550 #END data_TH5_02171 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.4821 _cell_length_b 12.7862 _cell_length_c 13.5629 _cell_angle_alpha 90.0 _cell_angle_beta 89.9077 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.708036970 0.893457690 0.743977130 C2 C 0.918811750 0.706548470 0.679507680 C3 C 0.731553160 1.088229250 0.791829230 C4 C 0.762410470 1.186247480 0.764770590 C5 C 0.819268810 0.836524690 0.637195360 C6 C 0.799524630 1.199657010 0.672563950 C7 C 0.881696800 0.693135640 0.771712270 C8 C 0.805822500 1.115061820 0.607321020 C9 C 0.651255360 0.869204160 0.657958030 C10 C 0.812910700 0.751956350 0.796572640 C11 C 0.776725400 0.918273700 0.573328840 C12 C 0.775208150 1.018588930 0.634618910 C13 C 0.527378990 0.818036410 0.577785940 C14 C 0.738025430 1.005155700 0.726991420 C15 C 0.571282840 0.837133960 0.664320610 C16 C 0.782087790 0.823089660 0.729567480 C17 C 0.887180210 0.778794810 0.612061990 C18 C 0.645550530 0.863955010 0.479812670 C19 C 0.688437140 0.882634030 0.565584290 C20 C 0.564494070 0.831438550 0.485579470 C21 C 0.438541300 0.779335880 0.398625590 C22 C 0.397884230 0.764650770 0.499633900 C23 C 0.982556470 0.558513390 0.819634100 C24 C 1.023219530 0.573213710 0.718629730 C25 C 0.826419030 1.386942430 0.707202760 C26 C 0.785767630 1.372250550 0.808214790 N1 N 0.757478060 1.272541230 0.827337840 N2 N 0.829374540 1.298517480 0.648722110 N3 N 0.446637220 0.785590320 0.580045070 N4 N 0.518535860 0.811548480 0.401427300 N5 N 0.915217170 0.620404250 0.836506900 N6 N 0.987109530 0.646379860 0.657891210 O1 O 0.328209230 0.736750740 0.507621050 O2 O 0.402733940 0.763688160 0.322462220 O3 O 1.007989440 0.497057590 0.879674270 O4 O 1.082535660 0.524014790 0.694525030 O5 O 0.853747350 1.470123750 0.681255590 O6 O 0.779235190 1.443188880 0.866428650 H1 H 0.679178670 0.883028030 0.815674380 H2 H 0.702932640 1.078683130 0.863379860 H3 H 0.834666470 1.126276080 0.536118670 H4 H 0.784639990 0.740977120 0.868145300 H5 H 0.805587780 0.928696960 0.501633180 H6 H 0.541981240 0.826523560 0.735329910 H7 H 0.916368170 0.788575430 0.540878070 H8 H 0.673711830 0.874092650 0.408066110 H9 H 0.889071780 0.609855000 0.903368850 H10 H 1.014571410 0.655208970 0.591587320 H11 H 0.544515260 0.820892250 0.334310820 H12 H 0.419015830 0.775565360 0.646099780 H13 H 0.730849270 1.264054170 0.894180090 H14 H 0.856340010 1.309401640 0.582389550 #END data_TH5_02172 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 13.7369 _cell_length_b 13.4353 _cell_length_c 30.9704 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.137689520 0.677690510 0.863798530 C2 C -0.136714900 0.596329750 0.920932380 C3 C 0.278732790 0.726383820 0.915786230 C4 C 0.340255630 0.698051810 0.949717340 C5 C 0.029237870 0.561874030 0.901164390 C6 C 0.332323440 0.602736530 0.967790380 C7 C -0.128784830 0.691642970 0.902858280 C8 C 0.262858330 0.535654940 0.951952130 C9 C 0.155413140 0.594623560 0.830999400 C10 C -0.041132030 0.722022290 0.883836560 C11 C 0.123007920 0.501288940 0.897246620 C12 C 0.202426090 0.564227950 0.918456730 C13 C 0.191414330 0.521745550 0.761875910 C14 C 0.210373970 0.659714820 0.900350470 C15 C 0.177229660 0.606156800 0.787693490 C16 C 0.037183270 0.657360370 0.883058500 C17 C -0.057001730 0.531291000 0.920003690 C18 C 0.161346920 0.415428180 0.823856260 C19 C 0.147463160 0.499135480 0.849104530 C20 C 0.183475630 0.426430290 0.779947840 C21 C 0.220223970 0.346849690 0.709544950 C22 C 0.228917010 0.451263440 0.689747600 C23 C -0.299482280 0.731612310 0.922380380 C24 C -0.308166780 0.627202290 0.942183690 C25 C 0.465811700 0.637803360 1.019531230 C26 C 0.474495730 0.742220410 0.999735160 N1 N 0.410372880 0.762361750 0.966483340 N2 N 0.395006470 0.577724090 1.001493910 N3 N 0.213544110 0.529192010 0.718059260 N4 N 0.198161910 0.344551930 0.753067040 N5 N -0.209919700 0.753875890 0.904504870 N6 N -0.225284160 0.569238540 0.939513400 O1 O 0.247864620 0.463774880 0.652073410 O2 O 0.231946330 0.272373960 0.688365930 O3 O -0.366507760 0.789726470 0.922543380 O4 O -0.382423370 0.598333990 0.958850090 O5 O 0.517451010 0.610674380 1.048794180 O6 O 0.533363310 0.802088790 1.012508230 H1 H 0.143854750 0.751804870 0.849745160 H2 H 0.285473080 0.800343610 0.902022020 H3 H 0.257315150 0.462048650 0.966170540 H4 H -0.035756830 0.795965100 0.869937640 H5 H 0.116835040 0.427175820 0.911300570 H6 H 0.183540830 0.679606240 0.773385530 H7 H -0.063906840 0.457664500 0.934084550 H8 H 0.155365720 0.341308620 0.837527580 H9 H -0.205292600 0.822930810 0.891582040 H10 H -0.232106930 0.500637760 0.952697390 H11 H 0.192672540 0.275239010 0.765659490 H12 H 0.219508300 0.597539820 0.704549970 H13 H 0.416951910 0.831451820 0.953763780 H14 H 0.390138000 0.509150230 1.014873520 #END data_TH5_02173 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 15.8206 _cell_length_b 20.0682 _cell_length_c 17.4649 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.125198540 0.564110970 0.996506550 C2 C 0.160740140 0.666360190 0.782205310 C3 C 0.256425310 0.506267550 1.057011120 C4 C 0.338466000 0.512889190 1.086271860 C5 C 0.173337400 0.658323430 0.919150130 C6 C 0.377362060 0.575628410 1.088238820 C7 C 0.121841660 0.603622680 0.780237870 C8 C 0.334259210 0.631811050 1.060945000 C9 C 0.076413870 0.614774870 1.044658540 C10 C 0.108707680 0.568137900 0.848304100 C11 C 0.197183810 0.680223740 1.000145850 C12 C 0.253306460 0.624829200 1.032158200 C13 C -0.035106870 0.655893450 1.125480350 C14 C 0.214339470 0.561976770 1.030189130 C15 C 0.001677190 0.603786150 1.083744400 C16 C 0.134370490 0.595471800 0.917179150 C17 C 0.186545410 0.693682090 0.852241120 C18 C 0.079502990 0.729331040 1.087674190 C19 C 0.115378270 0.677628490 1.046627030 C20 C 0.003785330 0.718633870 1.127443310 C21 C -0.109340540 0.763951480 1.210850510 C22 C -0.151946880 0.695222720 1.208697890 C23 C 0.107018980 0.608977100 0.638986750 C24 C 0.149638390 0.677701850 0.641141200 C25 C 0.507139080 0.527962840 1.146118410 C26 C 0.464532340 0.459233560 1.143957960 N1 N 0.383687800 0.458364630 1.114014670 N2 N 0.459035690 0.579898520 1.117823880 N3 N -0.110365110 0.647488310 1.165880970 N4 N -0.035026560 0.769026680 1.169681010 N5 N 0.097193100 0.578363850 0.709300640 N6 N 0.172537750 0.699897210 0.713112390 O1 O -0.217175330 0.684070650 1.242200570 O2 O -0.139065250 0.810054290 1.246157450 O3 O 0.083901970 0.583799950 0.579804780 O4 O 0.162038260 0.709777520 0.583753530 O5 O 0.577716960 0.535672050 1.170858810 O6 O 0.499616240 0.409680740 1.166891150 H1 H 0.094952820 0.515327260 0.994975420 H2 H 0.226885770 0.457474930 1.055748880 H3 H 0.364941320 0.680151150 1.062724620 H4 H 0.078540620 0.519608260 0.846149870 H5 H 0.227428380 0.729008030 1.001670930 H6 H -0.028943270 0.555407170 1.082596900 H7 H 0.216595890 0.742286670 0.853133320 H8 H 0.109095780 0.778088340 1.089564710 H9 H 0.069016480 0.533113710 0.706974150 H10 H 0.200547150 0.745254810 0.713627580 H11 H -0.007678590 0.814604990 1.171637420 H12 H -0.139193160 0.602454900 1.164994330 H13 H 0.356427190 0.412731320 1.112955200 H14 H 0.487948350 0.624877930 1.119613910 #END data_TH5_02174 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 21.6595 _cell_length_b 21.6595 _cell_length_c 30.6761 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.700034790 0.271863020 0.140797160 C2 C 0.873188460 0.180066420 0.164212430 C3 C 0.701706760 0.370024890 0.091872060 C4 C 0.715301730 0.395964350 0.051142090 C5 C 0.785490060 0.204628850 0.119338270 C6 C 0.739211620 0.358910560 0.017694200 C7 C 0.849278200 0.217117950 0.197660820 C8 C 0.749553310 0.295879150 0.024941710 C9 C 0.656955980 0.218882110 0.128205720 C10 C 0.793079560 0.248067410 0.191790960 C11 C 0.744285830 0.203286510 0.078894940 C12 C 0.736009740 0.270654300 0.065238950 C13 C 0.566052310 0.155199210 0.130925680 C14 C 0.712055440 0.307774850 0.098747020 C15 C 0.599932780 0.205840570 0.146279380 C16 C 0.761537180 0.241748600 0.152846650 C17 C 0.840925630 0.173922770 0.124858060 C18 C 0.647779130 0.131690500 0.079352840 C19 C 0.680909840 0.181759650 0.094698420 C20 C 0.589963560 0.118142710 0.097480080 C21 C 0.497379450 0.050770820 0.098714890 C22 C 0.471186700 0.091363320 0.135354200 C23 C 0.938550620 0.193522440 0.245485610 C24 C 0.964746610 0.152937900 0.208842210 C25 C 0.743694310 0.448084200 -0.032937140 C26 C 0.717506550 0.488676180 0.003704910 N1 N 0.705753390 0.458433370 0.042492890 N2 N 0.752071120 0.386655750 -0.022300080 N3 N 0.508361320 0.140021380 0.148003450 N4 N 0.554682220 0.068236000 0.083215380 N5 N 0.882923810 0.221904100 0.236260940 N6 N 0.929238480 0.150126050 0.171468520 O1 O 0.421575890 0.081181470 0.151786690 O2 O 0.469585340 0.006777850 0.084617650 O3 O 0.964967450 0.199949210 0.279840120 O4 O 1.012991590 0.125558740 0.212665980 O5 O 0.755999530 0.468729710 -0.068444380 O6 O 0.707999700 0.543141680 -0.001273040 H1 H 0.681443850 0.300673960 0.166806100 H2 H 0.683210960 0.399114090 0.117544830 H3 H 0.768078140 0.267602390 -0.001169420 H4 H 0.774975530 0.276637870 0.217889850 H5 H 0.762880460 0.174474070 0.052888120 H6 H 0.581004240 0.234233370 0.172182660 H7 H 0.859837820 0.145125070 0.099172640 H8 H 0.665871060 0.102711180 0.053475360 H9 H 0.866236360 0.248495370 0.260712710 H10 H 0.947085830 0.123208760 0.147610150 H11 H 0.571345210 0.041056050 0.059079930 H12 H 0.490493670 0.166356530 0.172176150 H13 H 0.688517550 0.485777780 0.066333380 H14 H 0.769360660 0.360483980 -0.046769040 #END data_TH5_02175 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 13.7094 _cell_length_b 13.33 _cell_length_c 33.0183 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.410547690 0.800130070 0.356416070 C2 C 0.130636430 0.945013410 0.347905070 C3 C 0.550629600 0.869263090 0.311119150 C4 C 0.609756300 0.950938160 0.300581730 C5 C 0.296789820 0.936688090 0.371070280 C6 C 0.598187510 1.043226240 0.320361670 C7 C 0.142203110 0.852724570 0.328126400 C8 C 0.527478090 1.053936560 0.350698760 C9 C 0.427515700 0.793185830 0.402086970 C10 C 0.231778980 0.802291290 0.329896960 C11 C 0.389135740 0.970929170 0.393023120 C12 C 0.469429000 0.972942300 0.360909420 C13 C 0.464859820 0.714480830 0.465784970 C14 C 0.481020090 0.880486830 0.341094280 C15 C 0.451816500 0.708018230 0.423774570 C16 C 0.308378380 0.844233580 0.351255060 C17 C 0.208632110 0.986968710 0.369476620 C18 C 0.428656850 0.892685560 0.463355890 C19 C 0.415922530 0.885639900 0.421903160 C20 C 0.453284560 0.806766660 0.485565540 C21 C 0.491246920 0.729962070 0.552148080 C22 C 0.503923660 0.628866170 0.530479510 C23 C -0.028530750 0.856976050 0.303329870 C24 C -0.041199150 0.958080770 0.324993800 C25 C 0.730324720 1.120173520 0.279519330 C26 C 0.742992500 1.019077560 0.257848930 N1 N 0.680993560 0.943674780 0.270588540 N2 N 0.658582520 1.122449900 0.308904290 N3 N 0.489381890 0.630956500 0.489073610 N4 N 0.466955110 0.809727490 0.527391690 N5 N 0.062667970 0.813780780 0.307023960 N6 N 0.040258990 0.992552080 0.345340800 O1 O 0.525103680 0.553220490 0.548557340 O2 O 0.501882760 0.738543660 0.588276900 O3 O -0.093983300 0.818427940 0.284460720 O4 O -0.117201980 1.003771700 0.324169350 O5 O 0.779818200 1.192248740 0.271284370 O6 O 0.803033180 1.006928840 0.231556650 H1 H 0.419540660 0.728368880 0.341035940 H2 H 0.560179770 0.798145370 0.295621750 H3 H 0.519114520 1.125702100 0.365823180 H4 H 0.239968350 0.730889710 0.314478220 H5 H 0.380135120 1.042690340 0.408402510 H6 H 0.460948980 0.636216060 0.408755390 H7 H 0.198910950 1.058447330 0.384682400 H8 H 0.419866760 0.963762080 0.478961380 H9 H 0.069919900 0.747189060 0.292589440 H10 H 0.030808720 1.059254350 0.359469610 H11 H 0.458848550 0.875848890 0.542097810 H12 H 0.497981110 0.563790120 0.475211860 H13 H 0.690191050 0.877501470 0.256031870 H14 H 0.651080330 1.189561930 0.322918030 #END data_TH5_02176 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 25.6285 _cell_length_b 20.1025 _cell_length_c 19.3 _cell_angle_alpha 90.0 _cell_angle_beta 159.3145 _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 0.329776050 0.023734590 0.115646660 C2 C 0.427172880 0.203443010 0.349048150 C3 C 0.149603590 -0.060759890 -0.050745240 C4 C 0.008313730 -0.073150950 -0.199578910 C5 C 0.269499950 0.135477150 0.082095200 C6 C -0.098610680 -0.022712390 -0.332612710 C7 C 0.534099320 0.153006280 0.482082810 C8 C -0.064355680 0.040170390 -0.316948200 C9 C 0.294072660 0.049036210 -0.001495180 C10 C 0.508163780 0.093466000 0.414126100 C11 C 0.131890540 0.117082780 -0.130559280 C12 C 0.075364640 0.051975410 -0.169611660 C13 C 0.310540310 0.055741820 -0.105236710 C14 C 0.182481370 0.001445250 -0.036339860 C15 C 0.355702680 0.027137380 0.013595600 C16 C 0.376617930 0.084948500 0.215369470 C17 C 0.294195700 0.194395240 0.147912260 C18 C 0.141756880 0.128071180 -0.252593230 C19 C 0.186958820 0.099567810 -0.134764930 C20 C 0.203624070 0.106183410 -0.238260550 C21 C 0.215581810 0.115450610 -0.351435390 C22 C 0.332707880 0.060195660 -0.205708380 C23 C 0.701644640 0.220709850 0.763484870 C24 C 0.584503650 0.275959710 0.617746940 C25 C -0.283129120 -0.097238120 -0.507065580 C26 C -0.165993590 -0.152490010 -0.361322250 N1 N -0.030576450 -0.134944460 -0.220627370 N2 N -0.237703120 -0.037238110 -0.478330040 N3 N 0.369107030 0.035511110 -0.095883150 N4 N 0.161998130 0.133225930 -0.353565070 N5 N 0.664765370 0.164145630 0.680842410 N6 N 0.457640480 0.261850600 0.423138820 O1 O 0.388546330 0.040013700 -0.189110380 O2 O 0.173822820 0.141293560 -0.456267750 O3 O 0.817523010 0.226647770 0.937768640 O4 O 0.602780630 0.327924350 0.670609410 O5 O -0.405994040 -0.105982970 -0.637155690 O6 O -0.191263790 -0.207265250 -0.369975760 H1 H 0.412920360 -0.015483730 0.219093720 H2 H 0.231571670 -0.100148850 0.051482250 H3 H -0.147927570 0.078871620 -0.420679530 H4 H 0.591660810 0.054734700 0.518338700 H5 H 0.048753750 0.156304340 -0.233994260 H6 H 0.438543960 -0.011879320 0.116093790 H7 H 0.212151590 0.233753680 0.046159050 H8 H 0.059069780 0.167149920 -0.356043140 H9 H 0.743026290 0.128174640 0.778678010 H10 H 0.381464750 0.298721580 0.328833040 H11 H 0.084894810 0.169693420 -0.450319940 H12 H 0.446432750 -0.000866810 -0.000498350 H13 H 0.045490100 -0.171859410 -0.125622470 H14 H -0.316070000 -0.001309500 -0.575475980 #END data_TH5_02177 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.9888 _cell_length_b 20.6504 _cell_length_c 50.1445 _cell_angle_alpha 90.0 _cell_angle_beta 31.9943 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.228666340 0.321462470 0.902281110 C2 C 0.771125910 0.414842270 0.764405740 C3 C -0.001915700 0.293717570 0.913411610 C4 C -0.029262500 0.260158770 0.895423750 C5 C 0.563688400 0.321280420 0.812430630 C6 C 0.120454490 0.221644300 0.852153670 C7 C 0.621413880 0.453356480 0.807675520 C8 C 0.297676340 0.216649960 0.826825390 C9 C 0.289484240 0.266958810 0.907783510 C10 C 0.441809250 0.425475450 0.853569150 C11 C 0.505752100 0.250183680 0.822200040 C12 C 0.323442510 0.249936170 0.844834620 C13 C 0.284983780 0.201749520 0.948516760 C14 C 0.173453440 0.288519230 0.888183510 C15 C 0.212383120 0.253889340 0.949615290 C16 C 0.413703860 0.359864390 0.855778430 C17 C 0.741398520 0.348404850 0.766982510 C18 C 0.511984550 0.176824840 0.863029380 C19 C 0.439477130 0.228375840 0.864434590 C20 C 0.434709340 0.163237670 0.905245830 C21 C 0.437062250 0.094215420 0.945209040 C22 C 0.273049090 0.136404940 0.992609850 C23 C 0.828245000 0.551598650 0.760199710 C24 C 0.992245180 0.509408410 0.712797650 C25 C -0.081473460 0.190624080 0.857583050 C26 C -0.245477090 0.232819410 0.904981500 N1 N -0.203118390 0.263729180 0.919417220 N2 N 0.086903960 0.189122290 0.835596780 N3 N 0.212455900 0.186473800 0.989637850 N4 N 0.502502200 0.111872120 0.905814740 N5 N 0.657390040 0.519220840 0.803376310 N6 N 0.947407750 0.444612820 0.719558000 O1 O 0.202755750 0.126238860 1.029708470 O2 O 0.503385410 0.048894210 0.942820900 O3 O 0.848290370 0.608978360 0.759490850 O4 O 1.148915040 0.531639520 0.672595650 O5 O -0.099464460 0.161011810 0.840924780 O6 O -0.400098650 0.238366960 0.927809710 H1 H 0.112254310 0.351411280 0.935926220 H2 H -0.118748300 0.323399810 0.946941660 H3 H 0.412639770 0.186706220 0.793362720 H4 H 0.326869360 0.455721130 0.886843010 H5 H 0.622173900 0.220238940 0.788552860 H6 H 0.096457680 0.283401740 0.983299480 H7 H 0.858252300 0.319021010 0.733265740 H8 H 0.627869430 0.146713070 0.829720250 H9 H 0.550653900 0.547651640 0.834305460 H10 H 1.056890440 0.417418990 0.687993220 H11 H 0.610586910 0.083627370 0.874838490 H12 H 0.104313400 0.213855540 1.021154090 H13 H -0.312567700 0.291361780 0.950707730 H14 H 0.193675530 0.161123680 0.804397390 #END data_TH5_02178 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 12.1019 _cell_length_b 22.6067 _cell_length_c 14.2702 _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 0.734675740 0.619335440 0.154406180 C2 C 0.695164140 0.485027150 0.365650970 C3 C 0.561484400 0.647529770 0.055923590 C4 C 0.453137640 0.669382830 0.055059960 C5 C 0.673754220 0.584383960 0.308127690 C6 C 0.401670450 0.685650710 0.139206640 C7 C 0.746634480 0.468759380 0.281506770 C8 C 0.458494850 0.680080840 0.224304950 C9 C 0.796209680 0.668462310 0.206313830 C10 C 0.761622690 0.510707840 0.210344230 C11 C 0.639425020 0.649441990 0.310138540 C12 C 0.565405680 0.658470510 0.224522750 C13 C 0.938618510 0.740597350 0.234059590 C14 C 0.616966660 0.642174350 0.140223740 C15 C 0.892545340 0.696089890 0.177989840 C16 C 0.725315140 0.568086600 0.223830390 C17 C 0.658628000 0.543261310 0.378725440 C18 C 0.789566510 0.728638400 0.346374450 C19 C 0.744652100 0.684758360 0.290614630 C20 C 0.887156510 0.756862640 0.318209240 C21 C 1.031530480 0.831982700 0.350741410 C22 C 1.087907060 0.814163290 0.258560740 C23 C 0.771134640 0.365585640 0.336870970 C24 C 0.714740950 0.383405180 0.429045610 C25 C 0.230378460 0.714441140 0.055362480 C26 C 0.286755860 0.696615800 -0.036816200 N1 N 0.393512750 0.675657330 -0.027947640 N2 N 0.293812650 0.707169490 0.135055620 N3 N 1.035564360 0.769848420 0.208775650 N4 N 0.935876750 0.801355060 0.371788060 N5 N 0.781673490 0.410345840 0.271528470 N6 N 0.681977520 0.441859810 0.434530140 O1 O 1.172023020 0.837437070 0.231939610 O2 O 1.068667750 0.870109010 0.400908160 O3 O 0.803740540 0.315883430 0.322997930 O4 O 0.700351380 0.348547370 0.491961090 O5 O 0.137167760 0.733418170 0.057485280 O6 O 0.240511270 0.700736160 -0.111489930 H1 H 0.774696850 0.606684900 0.088977390 H2 H 0.600572850 0.635063670 -0.009607450 H3 H 0.417898330 0.692798050 0.289050770 H4 H 0.801561540 0.497656550 0.145471200 H5 H 0.599405620 0.662088210 0.375570180 H6 H 0.933038460 0.683830780 0.112976100 H7 H 0.618887080 0.555397190 0.444129760 H8 H 0.750385760 0.741560790 0.411643660 H9 H 0.818988000 0.397941640 0.211147660 H10 H 0.644946980 0.452950140 0.495673350 H11 H 0.899655750 0.813580910 0.432736580 H12 H 1.073675450 0.758577570 0.148195260 H13 H 0.429587150 0.664081550 -0.089276060 H14 H 0.255558350 0.719095490 0.195255220 #END data_TH5_02179 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 33.1349 _cell_length_b 16.2856 _cell_length_c 12.2933 _cell_angle_alpha 90.0 _cell_angle_beta 148.0339 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.229214980 0.261391940 0.675164340 C2 C 0.452958650 0.364559920 1.231835590 C3 C 0.163158970 0.196619900 0.693167260 C4 C 0.135080720 0.207712340 0.734655130 C5 C 0.316395730 0.368888160 0.936267550 C6 C 0.140156600 0.284835990 0.796380020 C7 C 0.447883430 0.287438340 1.170109060 C8 C 0.173318060 0.350946970 0.816687630 C9 C 0.186991940 0.328558700 0.516051880 C10 C 0.376481270 0.250981740 0.990151910 C11 C 0.238610020 0.404126160 0.789401560 C12 C 0.200889300 0.339461040 0.775441960 C13 C 0.111198560 0.387451870 0.199549510 C14 C 0.195802840 0.262198390 0.713601450 C15 C 0.146877100 0.319188890 0.328275170 C16 C 0.311311220 0.291626270 0.874431660 C17 C 0.386637360 0.405309950 1.113670350 C18 C 0.157040400 0.473517230 0.451794750 C19 C 0.192079110 0.405822740 0.577890640 C20 C 0.116278530 0.464576570 0.261278770 C21 C 0.038383890 0.528889040 -0.062081020 C22 C 0.032821320 0.444402800 -0.129699520 C23 C 0.588411980 0.279375570 1.471863110 C24 C 0.593972320 0.363857040 1.539493350 C25 C 0.077823900 0.232276020 0.821030370 C26 C 0.072269030 0.147788380 0.753428940 N1 N 0.101662440 0.143679930 0.716490270 N2 N 0.111496130 0.293078180 0.836063280 N3 N 0.070065380 0.381387490 0.008780090 N4 N 0.079908620 0.530790280 0.128362910 N5 N 0.515328690 0.249124350 1.292331500 N6 N 0.525159790 0.398522210 1.411894460 O1 O -0.001757610 0.434246790 -0.292601590 O2 O 0.008427990 0.589115830 -0.168664690 O3 O 0.644221120 0.242379080 1.569491680 O4 O 0.654414160 0.397239810 1.693479270 O5 O 0.054319400 0.244242460 0.858209480 O6 O 0.044143650 0.089362880 0.734307110 H1 H 0.225269840 0.201423260 0.627171110 H2 H 0.158947990 0.136667640 0.645475940 H3 H 0.176968920 0.410396980 0.864570050 H4 H 0.373181860 0.191260030 0.943734450 H5 H 0.242561220 0.464094930 0.837407130 H6 H 0.142595720 0.259756660 0.279032600 H7 H 0.391195390 0.464992870 1.162811310 H8 H 0.160625020 0.533491240 0.498124550 H9 H 0.512567080 0.193405560 1.249707560 H10 H 0.529727780 0.454185190 1.458427250 H11 H 0.083071390 0.586873840 0.170836700 H12 H 0.065899470 0.326084230 -0.037887890 H13 H 0.097605000 0.087621830 0.672086340 H14 H 0.114761050 0.348408760 0.880783160 #END data_TH5_02180 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.3332 _cell_length_b 29.716 _cell_length_c 12.6182 _cell_angle_alpha 90.0 _cell_angle_beta 52.5674 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.131860390 1.116481190 0.301986420 C2 C -0.055029460 1.097383850 0.442949070 C3 C 0.211578220 1.144753170 0.058060130 C4 C 0.229042390 1.178503380 -0.036431940 C5 C 0.029736950 1.143992330 0.386414160 C6 C 0.192239530 1.216906690 -0.000432680 C7 C -0.018228130 1.058980520 0.406955000 C8 C 0.137933240 1.221599270 0.130094780 C9 C 0.124205810 1.143171480 0.414785110 C10 C 0.042951960 1.063242100 0.360411490 C11 C 0.063747990 1.187554520 0.368611820 C12 C 0.121037490 1.188127000 0.222727220 C13 C 0.137771220 1.160949720 0.581433600 C14 C 0.157907520 1.149654700 0.186663550 C15 C 0.149335610 1.132781860 0.479398880 C16 C 0.066605400 1.105519760 0.350351860 C17 C -0.030691420 1.140090540 0.432441830 C18 C 0.075686900 1.209625110 0.551445820 C19 C 0.087334520 1.181643450 0.450853520 C20 C 0.100965080 1.199351210 0.617439890 C21 C 0.113231120 1.219476450 0.790889260 C22 C 0.153548850 1.177408370 0.751449150 C23 C -0.103885940 1.009138970 0.463573990 C24 C -0.144199250 1.051209190 0.502993010 C25 C 0.263831870 1.248434220 -0.228720900 C26 C 0.304145380 1.206363150 -0.268159380 N1 N 0.282669320 1.175238130 -0.167381760 N2 N 0.211376960 1.249630200 -0.097647790 N3 N 0.161970230 1.152027440 0.649746440 N4 N 0.090669160 1.226415980 0.719499360 N5 N -0.044339990 1.017174190 0.419009960 N6 N -0.115630710 1.091566070 0.488746450 O1 O 0.176131360 1.167437150 0.805935940 O2 O 0.102233680 1.244556640 0.878217160 O3 O -0.123189690 0.971790320 0.471257320 O4 O -0.197086600 1.048910970 0.543501620 O5 O 0.277316190 1.278215100 -0.307274970 O6 O 0.351213130 1.201090860 -0.379574800 H1 H 0.160475860 1.086619200 0.273996970 H2 H 0.240396080 1.115158270 0.029167050 H3 H 0.109771230 1.251459820 0.156933130 H4 H 0.071050310 1.033299130 0.332804250 H5 H 0.035128590 1.217414380 0.396604790 H6 H 0.177890230 1.103136540 0.452293100 H7 H -0.059571530 1.169604240 0.460571790 H8 H 0.047256680 1.239433390 0.580086870 H9 H -0.018326350 0.989133420 0.393397380 H10 H -0.142766310 1.118990730 0.515109000 H11 H 0.064182820 1.254265840 0.746600880 H12 H 0.188635470 1.124412170 0.624856190 H13 H 0.309712640 1.147693730 -0.194862390 H14 H 0.185271630 1.277552870 -0.073133570 #END data_TH5_02181 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 25.2766 _cell_length_b 25.2766 _cell_length_c 18.0829 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.293657590 -0.172928290 0.321872410 C2 C 0.397816990 -0.250574040 0.475836900 C3 C 0.239021810 -0.092830020 0.370336400 C4 C 0.239329800 -0.042162900 0.401776220 C5 C 0.375450060 -0.179222090 0.393557320 C6 C 0.287483990 -0.017305030 0.418253830 C7 C 0.349664240 -0.275433010 0.459357890 C8 C 0.335380340 -0.043088850 0.403311040 C9 C 0.328606440 -0.165011020 0.253777420 C10 C 0.314260840 -0.251908590 0.409615410 C11 C 0.382777680 -0.126924000 0.352368270 C12 C 0.334715970 -0.093092100 0.372278730 C13 C 0.353441970 -0.169499030 0.125516510 C14 C 0.286474740 -0.117994470 0.355769940 C15 C 0.316838510 -0.179665340 0.181950950 C16 C 0.327209660 -0.204125240 0.377049760 C17 C 0.410619480 -0.202164160 0.442590300 C18 C 0.413198770 -0.129929540 0.214923070 C19 C 0.376848720 -0.140109960 0.270284840 C20 C 0.401597620 -0.144644630 0.141994240 C21 C 0.429448230 -0.148101870 0.010557660 C22 C 0.376696570 -0.175330510 -0.007492540 C23 C 0.370471280 -0.350150900 0.543386670 C24 C 0.423219340 -0.322916120 0.561444310 C25 C 0.241141320 0.062017310 0.466467920 C26 C 0.188390190 0.034784620 0.448422720 N1 N 0.192640360 -0.015054310 0.417576700 N2 N 0.285921290 0.033098620 0.449497450 N3 N 0.343552660 -0.183451110 0.052212740 N4 N 0.436838320 -0.135306200 0.084133250 N5 N 0.338559240 -0.323549710 0.493711760 N6 N 0.431839520 -0.275397020 0.525628860 O1 O 0.365274890 -0.188592130 -0.069608850 O2 O 0.461970130 -0.138670660 -0.036522640 O3 O 0.358041820 -0.391861110 0.570878750 O4 O 0.454732780 -0.341932900 0.603987500 O5 O 0.243031040 0.105618800 0.493587920 O6 O 0.146330870 0.055695300 0.460515570 H1 H 0.256214890 -0.192258390 0.309060140 H2 H 0.201528220 -0.111723020 0.357790470 H3 H 0.372439310 -0.023497350 0.416279780 H4 H 0.277087610 -0.271479970 0.397239900 H5 H 0.420221570 -0.107597290 0.365183770 H6 H 0.279674840 -0.198926170 0.168604820 H7 H 0.447999540 -0.183250440 0.455723690 H8 H 0.450591030 -0.110711000 0.227088510 H9 H 0.303935730 -0.341974430 0.482353590 H10 H 0.466759780 -0.257916160 0.538074800 H11 H 0.471776430 -0.117385570 0.095181380 H12 H 0.308943850 -0.201432790 0.039464390 H13 H 0.157553840 -0.032505770 0.405992980 H14 H 0.320381740 0.051551550 0.461704100 #END data_TH5_02182 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 36.351 _cell_length_b 11.1628 _cell_length_c 20.6124 _cell_angle_alpha 90.0 _cell_angle_beta 65.4814 _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 0.118988720 0.770232120 0.971708930 C2 C 0.011273650 0.828623980 0.937606500 C3 C 0.112330150 0.780778800 1.102270100 C4 C 0.094294590 0.735208760 1.171814900 C5 C 0.054135150 0.706933980 0.973660280 C6 C 0.066427350 0.640912770 1.187963730 C7 C 0.039141070 0.922918240 0.921455230 C8 C 0.056565620 0.592090870 1.134585280 C9 C 0.137005030 0.657149140 0.928298080 C10 C 0.074714310 0.908800760 0.931544920 C11 C 0.067414040 0.595717600 1.001595310 C12 C 0.074506020 0.637606470 1.066088550 C13 C 0.187962810 0.532263950 0.842430270 C14 C 0.102424260 0.732071290 1.049910240 C15 C 0.176203250 0.642388820 0.877654140 C16 C 0.082052540 0.801399510 0.957481520 C17 C 0.018949420 0.720108510 0.963863560 C18 C 0.120439580 0.453703690 0.909961730 C19 C 0.109087110 0.562683460 0.944473910 C20 C 0.160095160 0.437970510 0.858574980 C21 C 0.211317530 0.304826110 0.770827350 C22 C 0.241844930 0.408121960 0.753139680 C23 C -0.003731430 1.052758570 0.883520530 C24 C -0.034261310 0.949465350 0.901220060 C25 C 0.056734110 0.639758040 1.314381130 C26 C 0.087259200 0.743062160 1.296691870 N1 N 0.103205380 0.781049320 1.226568110 N2 N 0.049222230 0.598386810 1.257851260 N3 N 0.227086600 0.512641740 0.790956840 N4 N 0.173102230 0.329982650 0.822229760 N5 N 0.030271800 1.029274770 0.895461940 N6 N -0.023709370 0.846610880 0.926743050 O1 O 0.276260800 0.398031600 0.709218390 O2 O 0.220302730 0.208673000 0.741651130 O3 O -0.009263240 1.147535700 0.860793800 O4 O -0.065230660 0.958190940 0.893247720 O5 O 0.040556380 0.598129040 1.373635710 O6 O 0.096509960 0.787507940 1.341210520 H1 H 0.140657200 0.843554990 0.959150630 H2 H 0.133866010 0.853786080 1.090329720 H3 H 0.034955460 0.519112330 1.147648140 H4 H 0.096088570 0.982356890 0.918878300 H5 H 0.045743770 0.522399820 1.014151470 H6 H 0.198010610 0.714807850 0.864760950 H7 H -0.002819940 0.647672650 0.976197310 H8 H 0.099101400 0.380136380 0.922063490 H9 H 0.050112990 1.098170800 0.883556980 H10 H -0.044117580 0.779322810 0.938170380 H11 H 0.153316600 0.261060860 0.833321530 H12 H 0.247547780 0.579910010 0.778725150 H13 H 0.123270810 0.849176900 1.215716980 H14 H 0.029043560 0.530317040 1.270322250 #END data_TH5_02183 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 45.8156 _cell_length_b 20.336 _cell_length_c 13.1609 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.494428610 0.769318160 0.496833060 C2 C 0.462433380 0.938983360 0.335982840 C3 C 0.456991150 0.677448340 0.541260310 C4 C 0.436746380 0.631107400 0.506024290 C5 C 0.477938990 0.826077570 0.343414830 C6 C 0.431554770 0.624570830 0.401542150 C7 C 0.467625840 0.945521170 0.440463190 C8 C 0.446601780 0.664369650 0.332187240 C9 C 0.521789630 0.750472460 0.437083360 C10 C 0.478044910 0.891865210 0.496555940 C11 C 0.484820390 0.757221750 0.303465980 C12 C 0.466544420 0.709982880 0.367615840 C13 C 0.572293130 0.723025840 0.410675470 C14 C 0.471745850 0.716530320 0.472286720 C15 C 0.549423140 0.740132840 0.476238780 C16 C 0.483140190 0.832626570 0.448084520 C17 C 0.467654900 0.878783000 0.287480690 C18 C 0.539035810 0.727059900 0.267166190 C19 C 0.516589040 0.743926350 0.332411540 C20 C 0.567102250 0.716493680 0.306192780 C21 C 0.618915620 0.687889520 0.274084150 C22 C 0.624602240 0.695047540 0.388539990 C23 C 0.451892080 1.062213070 0.437688020 C24 C 0.446201290 1.055049390 0.323234060 C25 C 0.395228630 0.536226560 0.431430350 C26 C 0.400914180 0.543390850 0.545887050 N1 N 0.421285020 0.590504460 0.572279080 N2 N 0.411227650 0.577842760 0.369883450 N3 N 0.600548430 0.712057100 0.446180280 N4 N 0.590493050 0.699405840 0.243780970 N5 N 0.462128650 1.006307100 0.485571100 N6 N 0.452072600 0.993644270 0.283177240 O1 O 0.648468540 0.686349450 0.425016900 O2 O 0.638043100 0.673216680 0.215209810 O3 O 0.447667130 1.113254200 0.482157760 O4 O 0.437231780 1.100119620 0.272351550 O5 O 0.377956890 0.496905340 0.398153340 O6 O 0.388377070 0.510043170 0.607968880 H1 H 0.498465670 0.774402560 0.578075020 H2 H 0.460849630 0.682113720 0.622296010 H3 H 0.442421240 0.658916990 0.251463090 H4 H 0.481992040 0.897445720 0.577401550 H5 H 0.480782860 0.752142530 0.222223520 H6 H 0.553674010 0.745063130 0.556998790 H7 H 0.463565120 0.874243210 0.206565450 H8 H 0.535250030 0.721877990 0.186163740 H9 H 0.465776960 1.011776170 0.560969470 H10 H 0.448219520 0.989668850 0.207679040 H11 H 0.587079070 0.694503660 0.168156640 H12 H 0.604632160 0.716597210 0.521455310 H13 H 0.424798800 0.594665480 0.647954010 H14 H 0.407245640 0.572557300 0.294658420 #END data_TH5_02184 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.6709 _cell_length_b 38.4915 _cell_length_c 13.8095 _cell_angle_alpha 90.0 _cell_angle_beta 50.8445 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.700982400 0.883361110 0.604990800 C2 C 1.010041040 0.971034930 0.356047580 C3 C 0.333713950 0.894606910 0.831349640 C4 C 0.110492840 0.906235560 0.908888830 C5 C 0.727796190 0.926453420 0.465981850 C6 C 0.013511920 0.918144670 0.856546770 C7 C 1.107027340 0.959125420 0.408385000 C8 C 0.139652540 0.918438590 0.726611080 C9 C 0.697489080 0.855738070 0.526701210 C10 C 1.013296390 0.930679880 0.490041450 C11 C 0.521500710 0.905401770 0.508119220 C12 C 0.359853740 0.906917330 0.650767640 C13 C 0.761803160 0.799925840 0.430839530 C14 C 0.457008460 0.894986030 0.703204450 C15 C 0.777864970 0.822113200 0.505353210 C16 C 0.824954120 0.914522840 0.518416420 C17 C 0.819221180 0.954511500 0.385307150 C18 C 0.583827440 0.845944230 0.400603420 C19 C 0.600340480 0.867668940 0.474260270 C20 C 0.664837350 0.811835370 0.378490080 C21 C 0.726567750 0.754862390 0.277241530 C22 C 0.832797010 0.741816410 0.334584430 C23 C 1.402530360 1.004517170 0.297494000 C24 C 1.296272030 1.017565790 0.240168570 C25 C -0.348186330 0.930307640 1.066110960 C26 C -0.241941350 0.917264240 1.123449150 N1 N -0.021174040 0.906404930 1.038597720 N2 N -0.209038990 0.929475090 0.937204810 N3 N 0.840164700 0.765805070 0.406382960 N4 N 0.652334970 0.788876150 0.304970300 N5 N 1.296730110 0.976344010 0.376678570 N6 N 1.108867040 0.999412430 0.275285350 O1 O 0.904456780 0.712622380 0.317690060 O2 O 0.709690980 0.736535280 0.212592970 O3 O 1.566915510 1.018056400 0.274541720 O4 O 1.372113280 1.041978780 0.169469290 O5 O -0.539863410 0.940537910 1.129787810 O6 O -0.345094470 0.916630910 1.234896100 H1 H 0.776397610 0.874101190 0.645687660 H2 H 0.407190610 0.885438690 0.872814980 H3 H 0.062984260 0.927709950 0.687040710 H4 H 1.089670130 0.921666770 0.530053190 H5 H 0.446099160 0.914663510 0.467416700 H6 H 0.853223770 0.812636920 0.545436350 H7 H 0.745449310 0.963935370 0.344280680 H8 H 0.509064750 0.854906790 0.359636610 H9 H 1.368640490 0.968037780 0.413741140 H10 H 1.040690770 1.008308230 0.236766650 H11 H 0.582729610 0.797105800 0.266536760 H12 H 0.910629200 0.756835660 0.443543510 H13 H 0.046573360 0.897884470 1.077758510 H14 H -0.281368250 0.938150780 0.900772070 #END data_TH5_02185 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 20.4562 _cell_length_b 21.7003 _cell_length_c 7.5183 _cell_angle_alpha 85.0413 _cell_angle_beta 55.7093 _cell_angle_gamma 48.6461 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.681184030 0.215741910 0.460460890 C2 C 0.589627110 0.077451470 0.710847270 C3 C 0.509954040 0.392091710 0.609653490 C4 C 0.403146420 0.480928350 0.806364840 C5 C 0.602099910 0.175764870 0.766543070 C6 C 0.352851750 0.493232040 1.043729790 C7 C 0.639925120 0.065144680 0.473481450 C8 C 0.409310060 0.416711870 1.084631780 C9 C 0.761939250 0.182506150 0.503235350 C10 C 0.671410490 0.108554040 0.382647070 C11 C 0.588103090 0.238511550 0.899755740 C12 C 0.514697910 0.329275210 0.889444520 C13 C 0.936332990 0.116798040 0.404388250 C14 C 0.565084690 0.316949540 0.651650250 C15 C 0.873545650 0.143780080 0.335536390 C16 C 0.652486200 0.163437800 0.528750260 C17 C 0.570761960 0.133179280 0.857636060 C18 C 0.772912040 0.168389940 0.810499910 C19 C 0.711556000 0.194828700 0.741026980 C20 C 0.886042830 0.129095390 0.641746740 C21 C 1.063441800 0.061951530 0.550975730 C22 C 1.118534240 0.048477260 0.290957210 C23 C 0.629446750 -0.036788020 0.404943300 C24 C 0.574336400 -0.023299410 0.664979490 C25 C 0.183557120 0.662830560 1.214318980 C26 C 0.238648370 0.649351310 0.954295560 N1 N 0.343935920 0.558993150 0.774135420 N2 N 0.246506750 0.582827450 1.233943870 N3 N 1.049081920 0.077436170 0.242521750 N4 N 0.951663860 0.101254790 0.702318720 N5 N 0.657091950 0.009119380 0.333894700 N6 N 0.559667790 0.032952530 0.793696040 O1 O 1.215728490 0.014893210 0.140483800 O2 O 1.114729150 0.039608260 0.617137440 O3 O 0.647099310 -0.084262840 0.272989600 O4 O 0.546061580 -0.059527040 0.749679340 O5 O 0.091677750 0.738229630 1.388401290 O6 O 0.192661370 0.713519210 0.911743950 H1 H 0.720293140 0.206172550 0.275890750 H2 H 0.548144220 0.383322400 0.426618690 H3 H 0.369629470 0.426991550 1.269089470 H4 H 0.710285380 0.098576860 0.198646310 H5 H 0.548994250 0.248075930 1.084322750 H6 H 0.913278860 0.133958000 0.151338600 H7 H 0.531772830 0.142249660 1.041124750 H8 H 0.734785450 0.177605660 0.993784670 H9 H 0.693336130 -0.000421630 0.162113340 H10 H 0.523259530 0.041192230 0.964742400 H11 H 0.916501720 0.109703590 0.873070000 H12 H 1.086557870 0.068113870 0.070455550 H13 H 0.379172870 0.551193530 0.603753190 H14 H 0.209110920 0.592800040 1.406378160 #END data_TH5_02186 loop_ _symmetry_equiv_pos_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 24.644 _cell_length_b 12.2285 _cell_length_c 12.3598 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.658913650 0.709736790 0.994502440 C2 C 0.594168510 0.561552620 0.706108890 C3 C 0.721522060 0.879438560 0.970607700 C4 C 0.727321330 0.986609970 0.932187030 C5 C 0.595685310 0.702132370 0.842204060 C6 C 0.683622520 1.038945880 0.881288060 C7 C 0.637865610 0.509214350 0.757008760 C8 C 0.634079470 0.984164050 0.868753630 C9 C 0.609149590 0.720184510 1.067603030 C10 C 0.660523730 0.553879540 0.851131590 C11 C 0.578039360 0.806594520 0.900302000 C12 C 0.628706440 0.878398980 0.906906690 C13 C 0.555778770 0.700107920 1.229338630 C14 C 0.672483890 0.825969280 0.957899630 C15 C 0.604542840 0.684062510 1.173238050 C16 C 0.639462260 0.649701120 0.893194660 C17 C 0.573081030 0.658611780 0.749277450 C18 C 0.517098140 0.788776700 1.071385780 C19 C 0.565370840 0.772611440 1.016611210 C20 C 0.512078650 0.752436620 1.178438210 C21 C 0.455022980 0.734202960 1.342770980 C22 C 0.502893950 0.676875580 1.398528900 C23 C 0.638339430 0.361844040 0.619119560 C24 C 0.590473540 0.419184710 0.563354280 C25 C 0.738107820 1.206968360 0.852372840 C26 C 0.785979500 1.149633040 0.908123040 N1 N 0.775855720 1.044188650 0.942903520 N2 N 0.691205810 1.145570180 0.844303590 N3 N 0.548989220 0.665299610 1.335902310 N4 N 0.464334800 0.766664510 1.237298860 N5 N 0.657545090 0.412840430 0.711252870 N6 N 0.572894990 0.514221200 0.612658430 O1 O 0.500135510 0.644431120 1.490613370 O2 O 0.412386410 0.749535650 1.388409150 O3 O 0.657608640 0.278131300 0.584417580 O4 O 0.569868720 0.383251650 0.482185560 O5 O 0.741529670 1.299188700 0.818185200 O6 O 0.829286770 1.194081130 0.920373080 H1 H 0.692892070 0.669039190 1.034079110 H2 H 0.755601560 0.839665470 1.009893830 H3 H 0.600505200 1.025416750 0.829232210 H4 H 0.694344260 0.512718330 0.889904480 H5 H 0.544060610 0.847285380 0.860719720 H6 H 0.638126060 0.643461630 1.213385380 H7 H 0.539245750 0.698477160 0.709250430 H8 H 0.483023690 0.829190760 1.032727210 H9 H 0.689088460 0.374112520 0.747111500 H10 H 0.541330560 0.551089410 0.574999840 H11 H 0.432424770 0.804324230 1.201616220 H12 H 0.580191710 0.627370540 1.373728680 H13 H 0.807778270 1.007453810 0.979474330 H14 H 0.660014340 1.184427850 0.807374110 #END data_TH5_02187 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.0387 _cell_length_b 13.1584 _cell_length_c 31.8119 _cell_angle_alpha 90.0 _cell_angle_beta 138.4963 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.883995150 0.360786840 0.057735640 C2 C 1.242190310 0.140658710 0.144027330 C3 C 0.671606450 0.313129110 0.047110020 C4 C 0.635913970 0.285919210 0.077621190 C5 C 1.122711460 0.271155240 0.149195780 C6 C 0.754221140 0.276647010 0.143845220 C7 C 1.123887980 0.149932630 0.077804120 C8 C 0.908344470 0.294571910 0.179627020 C9 C 0.974412080 0.459431520 0.091894540 C10 C 1.004370770 0.220377510 0.047232200 C11 C 1.102949580 0.343625880 0.180297620 C12 C 0.942549660 0.321389980 0.149131160 C13 C 1.043217380 0.634660040 0.102288810 C14 C 0.824028270 0.330680940 0.082787530 C15 C 0.949360360 0.550939810 0.063931770 C16 C 1.004193060 0.280444380 0.082852730 C17 C 1.241106650 0.201820950 0.179751050 C18 C 1.186107110 0.532384570 0.196447480 C19 C 1.092937320 0.450142140 0.158238450 C20 C 1.161531310 0.625386800 0.168512570 C21 C 1.237978740 0.805574850 0.182325950 C22 C 1.108374470 0.815732240 0.109780660 C23 C 1.241526850 0.015868590 0.069378260 C24 C 1.371116640 0.005702570 0.141923760 C25 C 0.565858490 0.230043650 0.141617540 C26 C 0.436258940 0.240193100 0.069071210 N1 N 0.484249760 0.267372040 0.043918210 N2 N 0.713426200 0.249408610 0.172202890 N3 N 1.022901300 0.728597470 0.076541690 N4 N 1.252097100 0.710632500 0.204827130 N5 N 1.129596070 0.087553900 0.044162340 N6 N 1.358770680 0.069595290 0.172445810 O1 O 1.083627170 0.894548710 0.083960560 O2 O 1.321187430 0.875933560 0.216943630 O3 O 1.238461070 -0.035427160 0.036985190 O4 O 1.476005000 -0.054071280 0.169969680 O5 O 0.539741250 0.206727080 0.169611690 O6 O 0.302169110 0.225322250 0.036623750 H1 H 0.792005620 0.367995950 0.006241740 H2 H 0.579157390 0.320103980 -0.004178240 H3 H 0.999059720 0.287185990 0.230867200 H4 H 0.913339480 0.226952820 -0.004055770 H5 H 1.194945090 0.336411490 0.231791340 H6 H 0.858088590 0.558925040 0.012714830 H7 H 1.333241080 0.194043590 0.230992030 H8 H 1.278012890 0.526012090 0.247759540 H9 H 1.044960710 0.093390690 -0.003693440 H10 H 1.444989010 0.062033220 0.220234070 H11 H 1.337986200 0.705099100 0.252718080 H12 H 0.937925690 0.736453230 0.028787790 H13 H 0.397571430 0.273755990 -0.003939590 H14 H 0.797610990 0.242412330 0.219990430 #END data_TH5_02188 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 30.6131 _cell_length_b 30.6131 _cell_length_c 14.7329 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.250002020 -0.127953340 0.511260810 C2 C 0.377610480 -0.144983480 0.628870500 C3 C 0.246090750 -0.100711750 0.344109440 C4 C 0.256960090 -0.108009110 0.252973160 C5 C 0.318440370 -0.167856890 0.532528890 C6 C 0.280649200 -0.145364360 0.228364970 C7 C 0.353921310 -0.107629250 0.653481510 C8 C 0.293494850 -0.175460530 0.294867470 C9 C 0.226561880 -0.170411110 0.535953960 C10 C 0.312217960 -0.100447660 0.617230940 C11 C 0.293844270 -0.197087300 0.465718960 C12 C 0.282631910 -0.168004410 0.384657540 C13 C 0.169366170 -0.215890200 0.595978850 C14 C 0.258899210 -0.130582060 0.409309960 C15 C 0.186360260 -0.174277990 0.578015560 C16 C 0.294708700 -0.130434640 0.557182520 C17 C 0.359621890 -0.175197370 0.567983730 C18 C 0.233764300 -0.249027040 0.528783730 C19 C 0.250294400 -0.207834120 0.511304500 C20 C 0.193056270 -0.253245500 0.571376800 C21 C 0.135207550 -0.301871890 0.632087110 C22 C 0.109256780 -0.260950760 0.659040530 C23 C 0.413800320 -0.082308300 0.753956620 C24 C 0.439752950 -0.123226930 0.726989430 C25 C 0.279770440 -0.123838120 0.066068200 C26 C 0.253822920 -0.082915080 0.093026660 N1 N 0.244861950 -0.078945150 0.184586760 N2 N 0.290751610 -0.151306790 0.136917050 N3 N 0.129012540 -0.221621010 0.638206460 N4 N 0.174904720 -0.293983830 0.590551650 N5 N 0.373084560 -0.078448920 0.714258360 N6 N 0.418972070 -0.150810880 0.666589920 O1 O 0.074093840 -0.263247770 0.695825140 O2 O 0.121660960 -0.338260380 0.646401960 O3 O 0.428178840 -0.055546760 0.806201240 O4 O 0.475755380 -0.130553110 0.756758010 O5 O 0.289760380 -0.131254420 -0.011688070 O6 O 0.242198890 -0.056234580 0.037731720 H1 H 0.231582560 -0.098906980 0.530397720 H2 H 0.227742630 -0.071691500 0.362438930 H3 H 0.311824470 -0.204272800 0.275098100 H4 H 0.294153200 -0.071425280 0.636723980 H5 H 0.312266240 -0.226132820 0.446586910 H6 H 0.167758110 -0.145570070 0.597336720 H7 H 0.378232020 -0.204009520 0.549379130 H8 H 0.251840060 -0.278153310 0.510016660 H9 H 0.356368560 -0.051323960 0.732671380 H10 H 0.436470780 -0.177634020 0.649451940 H11 H 0.191631850 -0.321260650 0.573179770 H12 H 0.111527420 -0.194946670 0.656376560 H13 H 0.227748090 -0.051816540 0.201322760 H14 H 0.307846590 -0.178131360 0.118109830 #END data_TH5_02189 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 15.657 _cell_length_b 30.4154 _cell_length_c 12.921 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.385177120 0.143943730 0.043710190 C2 C 0.316281850 0.038923440 -0.163498350 C3 C 0.362455320 0.130897760 0.240878030 C4 C 0.381936490 0.105677460 0.328507210 C5 C 0.410295820 0.073016740 -0.040054440 C6 C 0.438118730 0.069956390 0.320430540 C7 C 0.260101140 0.074644700 -0.155425240 C8 C 0.474876340 0.059417480 0.224715910 C9 C 0.474046190 0.157276580 0.006100920 C10 C 0.279358350 0.109731470 -0.089133810 C11 C 0.489154030 0.077833910 0.028761340 C12 C 0.455297910 0.084481020 0.138618990 C13 C 0.585171500 0.205922400 -0.052321870 C14 C 0.399015470 0.120267210 0.146710720 C15 C 0.501043700 0.199255900 -0.018821750 C16 C 0.354012690 0.108802120 -0.031964660 C17 C 0.391781930 0.038250340 -0.105290720 C18 C 0.613463790 0.127777080 -0.034994860 C19 C 0.530329590 0.121490790 -0.001994260 C20 C 0.641352250 0.170201310 -0.060405730 C21 C 0.758528180 0.218672480 -0.120992410 C22 C 0.696983650 0.257803170 -0.112140450 C23 C 0.160572720 0.041178230 -0.282309040 C24 C 0.222113470 0.002044520 -0.291145820 C25 C 0.423123220 0.053237760 0.507438180 C26 C 0.361572380 0.092366710 0.516283980 N1 N 0.346846100 0.114969500 0.425239420 N2 N 0.455677330 0.045772480 0.409594110 N3 N 0.615634990 0.247547720 -0.078399490 N4 N 0.724464550 0.178350220 -0.094062890 N5 N 0.185735680 0.073934770 -0.214759180 N6 N 0.294568680 0.004739810 -0.230404860 O1 O 0.718623550 0.294821710 -0.133315810 O2 O 0.831445260 0.223092030 -0.149524600 O3 O 0.094953090 0.042959690 -0.331188650 O4 O 0.207760200 -0.028779820 -0.347377620 O5 O 0.441445400 0.030730860 0.581124440 O6 O 0.328607400 0.102456880 0.597337850 H1 H 0.341490780 0.171719260 0.049987640 H2 H 0.318887660 0.158483490 0.247967690 H3 H 0.518287020 0.031697970 0.219301020 H4 H 0.235433750 0.137225800 -0.083450400 H5 H 0.532836500 0.050057010 0.022477770 H6 H 0.458064930 0.227132070 -0.012832900 H7 H 0.434840990 0.010441670 -0.112112750 H8 H 0.657464710 0.100348920 -0.041523040 H9 H 0.144545720 0.099505540 -0.209749700 H10 H 0.334516320 -0.021282060 -0.237048390 H11 H 0.765772210 0.152877830 -0.100282950 H12 H 0.575799230 0.273665260 -0.072956490 H13 H 0.306151470 0.140664180 0.432273680 H14 H 0.496132200 0.019879630 0.404967390 #END data_TH5_02190 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 7.341 _cell_length_b 33.6012 _cell_length_c 12.1386 _cell_angle_alpha 90.0 _cell_angle_beta 78.0993 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.050125900 0.633833510 0.575821180 C2 C -0.105326110 0.692852150 0.294145340 C3 C -0.123331840 0.654670450 0.776651990 C4 C -0.293029270 0.657988140 0.854000770 C5 C -0.156492190 0.644862630 0.444419110 C6 C -0.458821220 0.646025640 0.823544340 C7 C 0.060467860 0.704813830 0.324598110 C8 C -0.455089730 0.630734130 0.715706470 C9 C 0.050572710 0.589873140 0.543357120 C10 C 0.117728350 0.686609500 0.415630060 C11 C -0.256707470 0.611694560 0.519453520 C12 C -0.287000150 0.627563580 0.639884510 C13 C 0.171422910 0.523439130 0.509930050 C14 C -0.120908090 0.639546960 0.670396800 C15 C 0.193389190 0.562919640 0.542017660 C16 C 0.009599080 0.656846530 0.474928870 C17 C -0.214038500 0.662672550 0.354689520 C18 C -0.138354630 0.538982840 0.481061410 C19 C -0.115516140 0.577889100 0.512841420 C20 C 0.005637460 0.511477020 0.479466020 C21 C 0.122437650 0.442438450 0.443597600 C22 C 0.304051120 0.455542780 0.476965760 C23 C 0.120989960 0.754834460 0.171107540 C24 C -0.060642160 0.741733290 0.137753680 C25 C -0.644005810 0.664485810 1.011362660 C26 C -0.462388600 0.677593240 1.044723310 N1 N -0.303270100 0.673031360 0.962152000 N2 N -0.624432260 0.649859130 0.903153800 N3 N 0.310968420 0.495084510 0.507128940 N4 N -0.010180540 0.471912560 0.448111350 N5 N 0.164235620 0.734949070 0.262022690 N6 N -0.156920550 0.711775360 0.203025330 O1 O 0.431202440 0.432729940 0.476650070 O2 O 0.098272710 0.408706820 0.415502100 O3 O 0.218385670 0.780706860 0.121014470 O4 O -0.114580970 0.756694050 0.059881680 O5 O -0.792866180 0.666894420 1.075607830 O6 O -0.459939120 0.690925950 1.136758590 H1 H 0.179043030 0.643135450 0.599500240 H2 H 0.004217780 0.664014430 0.801074900 H3 H -0.584223020 0.621559680 0.692975350 H4 H 0.246303390 0.696091210 0.438513890 H5 H -0.385621580 0.602394540 0.495767170 H6 H 0.322282520 0.571873850 0.565446410 H7 H -0.342142420 0.653632750 0.330419680 H8 H -0.266132910 0.529417310 0.457323480 H9 H 0.284303380 0.743903230 0.283016030 H10 H -0.276312170 0.703455450 0.180042900 H11 H -0.129101240 0.462833490 0.425896100 H12 H 0.431495020 0.503283260 0.528898500 H13 H -0.184690030 0.681797840 0.985356920 H14 H -0.745297720 0.641344410 0.882377510 #END data_TH5_02191 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 7.198 _cell_length_b 18.4105 _cell_length_c 10.8023 _cell_angle_alpha 90.0 _cell_angle_beta 95.2206 _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 0.331994350 0.919654210 0.448109320 C2 C -0.135525410 1.031394850 0.257510060 C3 C 0.377223310 0.930968770 0.689138880 C4 C 0.303529560 0.919449420 0.803201200 C5 C 0.000111100 0.932673610 0.380519550 C6 C 0.126568940 0.888066950 0.806278820 C7 C 0.041433560 1.062776220 0.254428030 C8 C 0.023115010 0.868173150 0.695297440 C9 C 0.319082100 0.843711200 0.390767400 C10 C 0.198481880 1.028720850 0.314912480 C11 C 0.004489190 0.861574730 0.453803810 C12 C 0.096895620 0.879737380 0.583128400 C13 C 0.425170580 0.736708540 0.290553180 C14 C 0.274177720 0.911175220 0.580045410 C15 C 0.460168010 0.806356120 0.339548770 C16 C 0.177389560 0.964112470 0.377434690 C17 C -0.155628970 0.965923130 0.321077410 C18 C 0.106061350 0.743561390 0.345693720 C19 C 0.141799600 0.812272650 0.393846050 C20 C 0.248207610 0.705327750 0.293622400 C21 C 0.349283630 0.593561440 0.190482250 C22 C 0.543137050 0.627938830 0.187116000 C23 C -0.090090950 1.165997090 0.127463910 C24 C -0.283947700 1.131623050 0.130849800 C25 C 0.148518930 0.895147310 1.036444900 C26 C 0.342366360 0.929530960 1.033072670 N1 N 0.401527330 0.938406410 0.915848840 N2 N 0.058729630 0.877615600 0.921811260 N3 N 0.562411860 0.696720690 0.237877940 N4 N 0.219605490 0.635932610 0.243819310 N5 N 0.054921060 1.127939710 0.190094630 N6 N -0.287869590 1.067146670 0.196055520 O1 O 0.669108880 0.596727590 0.143059430 O2 O 0.313764450 0.533705330 0.149250360 O3 O -0.067130050 1.222314030 0.073676110 O4 O -0.422496850 1.159306420 0.079896200 O5 O 0.080296800 0.884385180 1.132825610 O6 O 0.435637750 0.947421990 1.126643070 H1 H 0.469592480 0.944057080 0.445713140 H2 H 0.514347840 0.955298160 0.687783810 H3 H -0.113736780 0.843919440 0.698707950 H4 H 0.334841620 1.053469590 0.311963530 H5 H -0.133114790 0.837175980 0.456193670 H6 H 0.597646050 0.830155840 0.336711450 H7 H -0.293240130 0.942083570 0.322891550 H8 H -0.030439440 0.718777320 0.347606690 H9 H 0.181812210 1.151252650 0.187050300 H10 H -0.416556630 1.045138670 0.197471330 H11 H 0.092521480 0.612560830 0.245376800 H12 H 0.690902850 0.718675070 0.234988880 H13 H 0.529499630 0.961133880 0.915104420 H14 H -0.068866040 0.855010840 0.925514270 #END data_TH5_02192 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 48.5908 _cell_length_b 11.6411 _cell_length_c 17.4791 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.966745800 0.209002480 0.683611350 C2 C 0.892219690 0.016667000 0.647069750 C3 C 0.995073290 0.267586870 0.563406350 C4 C 0.995830740 0.327208980 0.493797350 C5 C 0.918304130 0.192285560 0.647357090 C6 C 0.972579140 0.387545260 0.468516620 C7 C 0.915470630 -0.043669000 0.672352860 C8 C 0.948545620 0.388319570 0.512817170 C9 C 0.957763620 0.303201930 0.739187410 C10 C 0.940272240 0.014654810 0.685162470 C11 C 0.923713430 0.320666670 0.636824100 C12 C 0.947975100 0.329242340 0.581444680 C13 C 0.959254600 0.420413460 0.852447920 C14 C 0.971268900 0.268798930 0.606771850 C15 C 0.970130280 0.331140580 0.807978310 C16 C 0.941597310 0.131840290 0.672684110 C17 C 0.893744750 0.135392890 0.634570270 C18 C 0.923601570 0.451867430 0.757396200 C19 C 0.934469350 0.363645020 0.713862690 C20 C 0.936001980 0.480744700 0.827170430 C21 C 0.936452490 0.604394290 0.942727680 C22 C 0.961924150 0.538301220 0.970419380 C23 C 0.889669700 -0.227513810 0.673256350 C24 C 0.864199520 -0.161419020 0.645552530 C25 C 0.996806120 0.450548070 0.350870640 C26 C 1.022276630 0.384444260 0.378561910 N1 N 1.019293060 0.328762030 0.447890710 N2 N 0.974251560 0.445639990 0.398917480 N3 N 0.970923230 0.452041980 0.922209830 N4 N 0.925878740 0.568909680 0.873244760 N5 N 0.913018250 -0.161701630 0.684040510 N6 N 0.867977440 -0.044821390 0.635070320 O1 O 0.973177970 0.560635550 1.030170440 O2 O 0.926488670 0.681804210 0.979401820 O3 O 0.889166940 -0.329766650 0.684680650 O4 O 0.842477860 -0.208608410 0.633886950 O5 O 0.996655240 0.502883480 0.291245470 O6 O 1.043345260 0.381696340 0.342003600 H1 H 0.984825120 0.162084670 0.703269980 H2 H 1.013185910 0.221151890 0.582457610 H3 H 0.930659530 0.435293160 0.492725990 H4 H 0.958151070 -0.032861610 0.704730490 H5 H 0.905632880 0.367576780 0.617166030 H6 H 0.988137320 0.284976860 0.828067420 H7 H 0.875625220 0.181291470 0.615000170 H8 H 0.905608170 0.499108480 0.738350550 H9 H 0.929635530 -0.206433220 0.702299670 H10 H 0.851014750 -0.002411810 0.616808080 H11 H 0.909098060 0.613257370 0.855740270 H12 H 0.987723500 0.409245460 0.941217100 H13 H 1.036245330 0.285563660 0.465392370 H14 H 0.957623690 0.489594520 0.379910610 #END data_TH5_02193 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.964 _cell_length_b 12.0532 _cell_length_c 27.8908 _cell_angle_alpha 90.0 _cell_angle_beta 68.2895 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.088675810 0.753266940 0.965748710 C2 C 0.162004140 0.442703680 0.898166430 C3 C 0.150047530 0.890216450 0.993485030 C4 C 0.198345360 0.954651710 0.978789430 C5 C 0.148809170 0.639571140 0.894362950 C6 C 0.235071760 0.955729040 0.927193550 C7 C 0.125276660 0.441624590 0.949761240 C8 C 0.223539590 0.892369780 0.890239770 C9 C 0.061791080 0.794756900 0.928728640 C10 C 0.100224060 0.540351640 0.973692900 C11 C 0.156645950 0.755259220 0.870259270 C12 C 0.175778810 0.829005540 0.905076200 C13 C -0.010738970 0.864832390 0.902851050 C14 C 0.138985470 0.827928030 0.956765150 C15 C 0.007468690 0.828960980 0.941700630 C16 C 0.112016320 0.638490840 0.946051420 C17 C 0.173718210 0.542510350 0.870446570 C18 C 0.080956590 0.831105790 0.838455340 C19 C 0.098583120 0.795832540 0.877039060 C20 C 0.025985830 0.865902720 0.851254880 C21 C -0.047054800 0.938196220 0.822167190 C22 C -0.087285770 0.937019930 0.878688370 C23 C 0.137149360 0.238641750 0.956093130 C24 C 0.177387390 0.239825440 0.899573660 C25 C 0.297985850 1.086377380 0.947484000 C26 C 0.257755620 1.085190130 1.004006100 N1 N 0.211471350 1.018926320 1.014250760 N2 N 0.282615990 1.021012160 0.914302900 N3 N -0.065046140 0.900157590 0.913821280 N4 N 0.006094890 0.902226830 0.813871480 N5 N 0.114830980 0.340466570 0.975857650 N6 N 0.185973130 0.342555090 0.875910360 O1 O -0.134928660 0.966355950 0.891237960 O2 O -0.061178180 0.968530670 0.787629840 O3 O 0.126008600 0.154353570 0.981232740 O4 O 0.199775300 0.156526230 0.877627280 O5 O 0.340006680 1.140772560 0.933336430 O6 O 0.266262000 1.138587270 1.036950190 H1 H 0.060117970 0.752426390 1.005868020 H2 H 0.121889590 0.889968540 1.033526960 H3 H 0.252243630 0.893785900 0.850401020 H4 H 0.071855260 0.538609910 1.013650980 H5 H 0.185204040 0.756090830 0.830140010 H6 H -0.021294420 0.828455000 0.981522850 H7 H 0.202208490 0.542437470 0.830522920 H8 H 0.109051460 0.832255200 0.798395230 H9 H 0.088394280 0.338383870 1.013140320 H10 H 0.212584200 0.342033470 0.838677180 H11 H 0.032134800 0.903469440 0.776441160 H12 H -0.092048390 0.899841150 0.950908950 H13 H 0.185347590 1.018975090 1.051657480 H14 H 0.309531940 1.022627980 0.877190750 #END data_TH5_02194 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.1422 _cell_length_b 10.959 _cell_length_c 32.3025 _cell_angle_alpha 90.0 _cell_angle_beta 150.6572 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.192572610 0.372055640 0.222633370 C2 C 0.619220970 0.310588480 0.491010200 C3 C 0.028455970 0.551613670 0.169509080 C4 C 0.015682890 0.677266210 0.170473610 C5 C 0.457239120 0.419795990 0.364963560 C6 C 0.134734040 0.755518740 0.218516260 C7 C 0.500173380 0.232333410 0.442968360 C8 C 0.266684080 0.708200190 0.265646510 C9 C 0.232253050 0.368733340 0.196029450 C10 C 0.358852600 0.248195820 0.355342730 C11 C 0.412904090 0.516877900 0.311547670 C12 C 0.278351220 0.584070970 0.264340320 C13 C 0.213843710 0.306364780 0.115799560 C14 C 0.159083660 0.505677330 0.216209470 C15 C 0.163591900 0.298684790 0.132229520 C16 C 0.337975090 0.341401470 0.316834940 C17 C 0.597078920 0.404789620 0.451478830 C18 C 0.401826450 0.455258970 0.228369200 C19 C 0.351523270 0.447123880 0.244160830 C20 C 0.332901120 0.384610230 0.163845480 C21 C 0.319485940 0.323995810 0.083389690 C22 C 0.189067210 0.238277990 0.030759480 C23 C 0.661579340 0.116084340 0.570644510 C24 C 0.791989510 0.201817850 0.623274330 C25 C -0.007491310 0.936046500 0.173641270 C26 C -0.137902540 0.850322390 0.121017760 N1 N -0.113465110 0.728289300 0.124564390 N2 N 0.117153410 0.879875240 0.217630450 N3 N 0.148589260 0.237778240 0.052245590 N4 N 0.379225410 0.389348130 0.145320090 N5 N 0.527263570 0.139867670 0.484924190 N6 N 0.757878090 0.291451160 0.577986660 O1 O 0.126859600 0.175996970 -0.025330250 O2 O 0.365913240 0.333143090 0.071136790 O3 O 0.676253120 0.033903160 0.602385370 O4 O 0.915306110 0.191073270 0.698863570 O5 O -0.014222410 1.044752330 0.176105300 O6 O -0.253278150 0.887606680 0.079646040 H1 H 0.100004530 0.311206190 0.185278290 H2 H -0.064364570 0.491827910 0.132106150 H3 H 0.358182140 0.769565910 0.302626980 H4 H 0.267441710 0.187117350 0.318734250 H5 H 0.505479720 0.577721880 0.348908320 H6 H 0.071343080 0.237826690 0.094667120 H7 H 0.689984230 0.464861480 0.489249350 H8 H 0.493906380 0.515540820 0.265193490 H9 H 0.442369300 0.082631250 0.451065200 H10 H 0.844916950 0.347242940 0.613513360 H11 H 0.465073220 0.445442340 0.179480770 H12 H 0.062498700 0.180853900 0.017022260 H13 H -0.200377880 0.672915350 0.089578110 H14 H 0.202173670 0.937521450 0.252022110 #END data_TH5_02195 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 26.8058 _cell_length_b 12.2192 _cell_length_c 19.9267 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.362964340 0.527789970 0.357868300 C2 C 0.323536350 0.759717970 0.511618480 C3 C 0.440161170 0.403508570 0.379510560 C4 C 0.462892190 0.324254800 0.420105320 C5 C 0.326102480 0.577624360 0.465883940 C6 C 0.438102280 0.284479110 0.477043660 C7 C 0.348324430 0.799494900 0.454679860 C8 C 0.390556220 0.323917970 0.493447890 C9 C 0.313160740 0.473257460 0.341196830 C10 C 0.362038480 0.727604980 0.403093570 C11 C 0.317085010 0.454177840 0.463245370 C12 C 0.368394180 0.402141980 0.453109410 C13 C 0.246026970 0.408925270 0.271481570 C14 C 0.393228490 0.441987910 0.396067380 C15 C 0.292275480 0.461252250 0.278162280 C16 C 0.350936450 0.617472500 0.408843070 C17 C 0.312434280 0.648008310 0.517032370 C18 C 0.242667110 0.381670470 0.392097180 C19 C 0.288324840 0.433413180 0.398238240 C20 C 0.221235190 0.369156290 0.328419790 C21 C 0.150878750 0.300972520 0.259223970 C22 C 0.178036230 0.344541260 0.196850850 C23 C 0.346829550 0.989060000 0.499150730 C24 C 0.319678910 0.945483830 0.561528470 C25 C 0.508756340 0.161285000 0.504497450 C26 C 0.535914370 0.204864290 0.442126590 N1 N 0.510138390 0.282726680 0.405693440 N2 N 0.462117640 0.205676880 0.515991410 N3 N 0.223332220 0.394687530 0.209132620 N4 N 0.175305970 0.317652800 0.319430970 N5 N 0.358616120 0.911214040 0.451409800 N6 N 0.310594450 0.834162620 0.561704710 O1 O 0.160784480 0.335323230 0.141174830 O2 O 0.111006320 0.255440050 0.255510260 O3 O 0.357028170 1.084704140 0.492647440 O4 O 0.307263080 1.004820860 0.606997410 O5 O 0.527111680 0.093069330 0.540703760 O6 O 0.576898230 0.172964370 0.426373230 H1 H 0.382239600 0.558721050 0.313594820 H2 H 0.459671260 0.433754840 0.335543480 H3 H 0.371687750 0.292586710 0.537635470 H4 H 0.381216850 0.759235040 0.359228650 H5 H 0.297809280 0.423255050 0.507520660 H6 H 0.311158090 0.491741880 0.233764620 H7 H 0.293231550 0.618056340 0.561318990 H8 H 0.223166330 0.350590490 0.435852700 H9 H 0.376497330 0.941143810 0.410593920 H10 H 0.292678380 0.806641260 0.603125810 H11 H 0.156959220 0.288503230 0.360085150 H12 H 0.240788630 0.422987290 0.167553780 H13 H 0.528505060 0.310681970 0.364741230 H14 H 0.444679270 0.176175470 0.557268860 #END data_TH5_02196 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.208 _cell_length_b 10.9084 _cell_length_c 25.4488 _cell_angle_alpha 90.0 _cell_angle_beta 61.0908 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.820827950 0.055357700 0.082715080 C2 C 0.819677060 0.210877120 0.238464440 C3 C 0.856518990 -0.179916560 0.066385360 C4 C 0.815462980 -0.298281650 0.088566720 C5 C 0.723427560 0.098255610 0.190286590 C6 C 0.707701650 -0.314403460 0.144194800 C7 C 0.927436150 0.227003180 0.182836890 C8 C 0.640886100 -0.212177300 0.177700410 C9 C 0.703860080 0.110664770 0.084674700 C10 C 0.932892700 0.178291770 0.130674810 C11 C 0.621392680 0.025522000 0.185667300 C12 C 0.682064220 -0.095680100 0.155475310 C13 C 0.582086580 0.216848650 0.047739540 C14 C 0.790018920 -0.079529220 0.099746110 C15 C 0.697376180 0.171365860 0.038546120 C16 C 0.831382450 0.114408080 0.134558610 C17 C 0.717255900 0.146024520 0.241990530 C18 C 0.481744970 0.139118740 0.149860800 C19 C 0.595904130 0.094518170 0.140404030 C20 C 0.474326790 0.200734980 0.103368520 C21 C 0.343761360 0.309418470 0.067898450 C22 C 0.461808470 0.327074170 0.006959990 C23 C 1.031681570 0.343870130 0.229892590 C24 C 0.913638490 0.326194760 0.290832050 C25 C 0.728907130 -0.540642710 0.135282990 C26 C 0.846961270 -0.522981470 0.074346750 N1 N 0.879022770 -0.402560440 0.056762900 N2 N 0.670276020 -0.433791300 0.164522370 N3 N 0.570371490 0.278694270 0.002763930 N4 N 0.361625450 0.247483630 0.110526480 N5 N 1.027088600 0.292131420 0.181429590 N6 N 0.818341000 0.260902570 0.289186750 O1 O 0.459192370 0.379628870 -0.034165920 O2 O 0.242795950 0.347244700 0.077537340 O3 O 1.121768350 0.399184120 0.225032650 O4 O 0.905386060 0.366769560 0.336743330 O5 O 0.690629320 -0.641098750 0.155898880 O6 O 0.907046060 -0.608723040 0.044197180 H1 H 0.904620670 0.067896550 0.039460780 H2 H 0.940052900 -0.168443430 0.023270790 H3 H 0.557586620 -0.225665160 0.220711220 H4 H 1.016755080 0.191290330 0.087835290 H5 H 0.537603870 0.012989000 0.228923680 H6 H 0.780234030 0.184328570 -0.004687110 H7 H 0.634279120 0.134064900 0.285274490 H8 H 0.397767350 0.127135370 0.192753860 H9 H 1.105539390 0.304526530 0.141577650 H10 H 0.741161410 0.249998440 0.329676520 H11 H 0.283000620 0.236546200 0.150451910 H12 H 0.647383780 0.291042430 -0.037651280 H13 H 0.957020620 -0.392367980 0.016521960 H14 H 0.592630290 -0.446884830 0.204619580 #END data_TH5_02197 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 12.6867 _cell_length_b 19.3538 _cell_length_c 21.2561 _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 0.903156020 0.253354880 0.461967640 C2 C 1.029822390 0.049634550 0.431948400 C3 C 0.869958370 0.291668910 0.577655770 C4 C 0.912283550 0.304276310 0.637453160 C5 C 1.047067700 0.169310100 0.460702590 C6 C 1.020227060 0.294471850 0.648353930 C7 C 0.921880610 0.059438810 0.421045400 C8 C 1.085957430 0.272047760 0.599469360 C9 C 0.972596380 0.298903840 0.420326980 C10 C 0.876496750 0.124694710 0.430083580 C11 C 1.102928970 0.235208750 0.482141450 C12 C 1.043532290 0.259722990 0.540595660 C13 C 1.013049910 0.383806720 0.341285600 C14 C 0.935394020 0.269546530 0.529674870 C15 C 0.938673560 0.345899060 0.375691480 C16 C 0.938930320 0.179131890 0.449781420 C17 C 1.092498650 0.105075650 0.451900090 C18 C 1.154671290 0.326275390 0.397498460 C19 C 1.080735470 0.289080080 0.431245550 C20 C 1.120993210 0.373999220 0.352182810 C21 C 1.167742850 0.461060690 0.271225190 C22 C 1.049495630 0.471802570 0.259286170 C23 C 0.899057020 -0.063458600 0.390882180 C24 C 1.017302790 -0.074200520 0.402831730 C25 C 1.001451250 0.329791700 0.759964590 C26 C 0.883201710 0.340526780 0.748024400 N1 N 0.849837150 0.326623730 0.687445540 N2 N 1.058937740 0.307630110 0.708562450 N3 N 0.983102980 0.431814610 0.295763520 N4 N 1.192205580 0.412813930 0.316871490 N5 N 0.862535560 0.002841200 0.401240890 N6 N 1.071634750 -0.016149630 0.422356000 O1 O 1.017416310 0.512417940 0.220666980 O2 O 1.234175400 0.492735600 0.242560550 O3 O 0.842506080 -0.109920940 0.373657020 O4 O 1.059263090 -0.129613950 0.395569620 O5 O 1.040824890 0.340078210 0.810813860 O6 O 0.824055290 0.359750250 0.788927510 H1 H 0.819222300 0.260977230 0.453490270 H2 H 0.786292510 0.299420620 0.569712920 H3 H 1.169409760 0.264616780 0.608404630 H4 H 0.792857880 0.131732320 0.421513100 H5 H 1.186862090 0.227581180 0.490617070 H6 H 0.855299290 0.353882050 0.366891880 H7 H 1.175979780 0.096935140 0.460205010 H8 H 1.238417120 0.319073290 0.405569620 H9 H 0.784474340 0.009130060 0.393174480 H10 H 1.149469420 -0.024021390 0.430041360 H11 H 1.270422600 0.406296990 0.324218830 H12 H 0.905421110 0.439455890 0.287367020 H13 H 0.771731150 0.333923960 0.680290580 H14 H 1.136732390 0.300778170 0.717149980 #END data_TH5_02198 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 14.9101 _cell_length_b 16.4774 _cell_length_c 11.0224 _cell_angle_alpha 79.5219 _cell_angle_beta 125.9835 _cell_angle_gamma 107.3921 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.227770970 0.292966680 0.112491510 C2 C 0.519879400 0.254437830 0.551020500 C3 C 0.041840900 0.286856230 0.089422700 C4 C -0.011406770 0.320369170 0.132599810 C5 C 0.391849220 0.339856330 0.365016290 C6 C 0.051077070 0.388281810 0.233271320 C7 C 0.457399320 0.186526390 0.450349220 C8 C 0.166874400 0.422750680 0.290874380 C9 C 0.277460370 0.372303880 0.054682670 C10 C 0.361537700 0.195572760 0.306124760 C11 C 0.343412160 0.418653290 0.298807340 C12 C 0.218759410 0.389288670 0.247671950 C13 C 0.317116550 0.458649400 -0.116969200 C14 C 0.156162010 0.321254390 0.146816090 C15 C 0.265872700 0.381150780 -0.080758190 C16 C 0.329254350 0.271821580 0.264163970 C17 C 0.486567770 0.331470320 0.507576410 C18 C 0.390915120 0.517043140 0.120693100 C19 C 0.340061010 0.440338720 0.155538180 C20 C 0.379607020 0.526560210 -0.016294470 C21 C 0.423396480 0.618743380 -0.188522460 C22 C 0.354944320 0.544348980 -0.298804940 C23 C 0.586461820 0.095306070 0.637356730 C24 C 0.654901150 0.169698780 0.747644570 C25 C -0.118716480 0.390530740 0.223363860 C26 C -0.187162700 0.316130530 0.113091290 N1 N -0.126382600 0.288057370 0.078126360 N2 N -0.005343130 0.419612250 0.273142590 N3 N 0.308080850 0.470942100 -0.251948700 N4 N 0.429137990 0.602494490 -0.056923720 N5 N 0.493610130 0.111064490 0.498324060 N6 N 0.614648330 0.242620260 0.693333180 O1 O 0.343284780 0.550084890 -0.417841480 O2 O 0.468747610 0.686462240 -0.215693180 O3 O 0.612483800 0.027992850 0.670610320 O4 O 0.737933130 0.164360850 0.872787790 O5 O -0.161537210 0.421097930 0.263258020 O6 O -0.287005630 0.284706370 0.061125120 H1 H 0.179187960 0.240159020 0.034213920 H2 H -0.007300620 0.234282130 0.011422760 H3 H 0.214471670 0.475316710 0.368741190 H4 H 0.313758860 0.142607390 0.229052980 H5 H 0.392001410 0.471457340 0.377092870 H6 H 0.217680510 0.328977500 -0.159482170 H7 H 0.535527870 0.383649360 0.586362860 H8 H 0.439473380 0.570010290 0.197837100 H9 H 0.449341560 0.061459680 0.426854630 H10 H 0.660612090 0.291096390 0.767263480 H11 H 0.474522310 0.652108590 0.014635170 H12 H 0.263224100 0.422471190 -0.325782580 H13 H -0.172610790 0.239000800 0.005351280 H14 H 0.038667030 0.468645780 0.345749790 #END data_TH5_02199 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 20.6475 _cell_length_b 20.6475 _cell_length_c 20.6475 _cell_angle_alpha 116.1396 _cell_angle_beta 116.1396 _cell_angle_gamma 116.1396 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.640361870 0.356572870 0.706125220 C2 C 0.932678140 0.440301050 0.866375480 C3 C 0.500075280 0.247037040 0.496741330 C4 C 0.422774550 0.147469110 0.379199390 C5 C 0.728315700 0.306002360 0.731859040 C6 C 0.400580270 0.056931280 0.342061500 C7 C 0.954874030 0.530839660 0.903516760 C8 C 0.455666130 0.065868340 0.422427210 C9 C 0.588199020 0.302579260 0.726540760 C10 C 0.862947260 0.508480930 0.854294440 C11 C 0.599288140 0.189014020 0.637394780 C12 C 0.531838370 0.164445090 0.538273800 C13 C 0.515184770 0.275926640 0.788337990 C14 C 0.554070900 0.255145490 0.575478300 C15 C 0.563097630 0.334638430 0.775746050 C16 C 0.750550940 0.396703800 0.769065210 C17 C 0.818531940 0.327305580 0.779973370 C18 C 0.518697810 0.153478860 0.701444860 C19 C 0.565968350 0.211880410 0.689339880 C20 C 0.492997880 0.185394650 0.751208120 C21 C 0.416686470 0.153675930 0.813156000 C22 C 0.440995200 0.252852700 0.853834060 C23 C 1.166571050 0.673516190 1.043931430 C24 C 1.142254360 0.574330950 1.003236400 C25 C 0.264231290 -0.058280550 0.138010440 C26 C 0.288551620 0.040904520 0.178695690 N1 N 0.366066920 0.134888550 0.296270060 N2 N 0.323074780 -0.040494760 0.224328720 N3 N 0.488261530 0.304762800 0.837347700 N4 N 0.445286440 0.129391620 0.765425550 N5 N 1.069748880 0.641884150 0.989676730 N6 N 1.026754410 0.466501460 0.917736770 O1 O 0.420052300 0.282855160 0.897094720 O2 O 0.375472690 0.101039870 0.822508330 O3 O 1.263677640 0.771964810 1.118140820 O4 O 1.219099180 0.590142040 1.043530930 O5 O 0.198262830 -0.145371370 0.037545380 O6 O 0.242854600 0.036453900 0.112129500 H1 H 0.657622460 0.426974640 0.735005550 H2 H 0.516648860 0.316625930 0.524585960 H3 H 0.437882380 -0.004712170 0.392774780 H4 H 0.881070210 0.579185520 0.883662700 H5 H 0.582036840 0.118618450 0.608521120 H6 H 0.579936730 0.404597900 0.804773350 H7 H 0.802292500 0.257838210 0.751845440 H8 H 0.501188460 0.083276010 0.672988460 H9 H 1.087130260 0.708154640 1.017391440 H10 H 1.012076240 0.402006690 0.891802090 H11 H 0.428775270 0.063835380 0.739017460 H12 H 0.503807910 0.369968830 0.864578330 H13 H 0.381237670 0.199563450 0.321791260 H14 H 0.306179690 -0.106587030 0.196208860 #END data_TH5_02200 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 16.2511 _cell_length_b 11.8731 _cell_length_c 12.1437 _cell_angle_alpha 113.3891 _cell_angle_beta 92.2196 _cell_angle_gamma 125.536 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.699420620 0.125888270 0.057244400 C2 C 0.993660630 0.359709700 0.348320020 C3 C 0.628998860 0.281191290 0.089943100 C4 C 0.648818900 0.419205200 0.105249190 C5 C 0.896545230 0.322417910 0.164785150 C6 C 0.747138170 0.541632790 0.105312650 C7 C 0.895343110 0.237279580 0.348254770 C8 C 0.825741290 0.526176760 0.090074130 C9 C 0.718387270 0.066873430 -0.067875690 C10 C 0.797116950 0.157141440 0.255679940 C11 C 0.881382630 0.352467100 0.057362990 C12 C 0.805518050 0.389566030 0.075030230 C13 C 0.679595090 -0.122618010 -0.281659370 C14 C 0.707020140 0.266915670 0.074964030 C15 C 0.649989340 -0.088288630 -0.173893610 C16 C 0.798049690 0.199769120 0.164721410 C17 C 0.993859630 0.402132990 0.255809030 C18 C 0.846733380 0.156685490 -0.173763170 C19 C 0.816886210 0.189520520 -0.067811040 C20 C 0.777917210 -0.000194590 -0.281593480 C21 C 0.742527450 -0.189781050 -0.501956170 C22 C 0.634821600 -0.323892000 -0.502026520 C23 C 0.990848190 0.269964640 0.537419250 C24 C 1.098552180 0.404094200 0.537498160 C25 C 0.691760120 0.704361360 0.136571890 C26 C 0.584058630 0.570252250 0.136512630 N1 N 0.572952780 0.439651570 0.120717420 N2 N 0.763410940 0.676812050 0.120842790 N3 N 0.613645340 -0.276918980 -0.390990100 N4 N 0.804112230 -0.039767370 -0.390860250 N5 N 0.898972860 0.199036790 0.442061230 N6 N 1.089427420 0.436190190 0.442180820 O1 O 0.573407770 -0.460455130 -0.593047850 O2 O 0.770835070 -0.214608530 -0.592927100 O3 O 0.987356420 0.229986460 0.615486110 O4 O 1.184790500 0.475876590 0.615640080 O5 O 0.711833740 0.825028000 0.149539300 O6 O 0.514406610 0.579195090 0.149443930 H1 H 0.622971720 0.030690960 0.057196330 H2 H 0.552619680 0.187117510 0.090029210 H3 H 0.901583080 0.621651350 0.090265460 H4 H 0.721455730 0.062542850 0.256477770 H5 H 0.957835920 0.447665210 0.057418640 H6 H 0.573698150 -0.183930780 -0.174928800 H7 H 1.070416890 0.497075200 0.256701910 H8 H 0.922667430 0.250581590 -0.174695250 H9 H 0.828617640 0.110867960 0.443224880 H10 H 1.161068480 0.524852240 0.443443810 H11 H 0.874853770 0.047383610 -0.392232400 H12 H 0.542389770 -0.366584420 -0.392450750 H13 H 0.501573800 0.352262830 0.120892020 H14 H 0.834025070 0.766233260 0.121094210 #END data_TH5_02201 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 11.9858 _cell_length_b 15.3954 _cell_length_c 24.2722 _cell_angle_alpha 90.0 _cell_angle_beta 128.9744 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.478771690 0.345346130 0.951983380 C2 C 0.256573000 0.228824210 0.746141410 C3 C 0.423288340 0.285350790 1.032713800 C4 C 0.423272000 0.213911380 1.068479120 C5 C 0.440211870 0.229297270 0.872827560 C6 C 0.471600510 0.132774970 1.064973810 C7 C 0.208247180 0.309961240 0.749645720 C8 C 0.519991560 0.122992570 1.025697850 C9 C 0.634836930 0.347019070 0.981079860 C10 C 0.276630130 0.350848320 0.815280970 C11 C 0.568213070 0.195185670 0.945495040 C12 C 0.519639080 0.193839790 0.990557390 C13 C 0.866440360 0.408642420 1.033310760 C14 C 0.471225940 0.275123270 0.994070230 C15 C 0.725490250 0.418141820 1.008728040 C16 C 0.391796760 0.310579980 0.876338570 C17 C 0.373336330 0.188486530 0.808268220 C18 C 0.822193920 0.255789010 1.001707100 C19 C 0.683252110 0.265736780 0.977565960 C20 C 0.914766690 0.327508110 1.029801140 C21 C 1.155761450 0.387227560 1.083482120 C22 C 1.102820390 0.476107440 1.087324390 C23 C 0.016713210 0.313279950 0.619221800 C24 C 0.069644530 0.224392580 0.615383510 C25 C 0.424391610 0.065875860 1.141491320 C26 C 0.371438810 0.154756200 1.145326530 N1 N 0.376072400 0.220669000 1.108159520 N2 N 0.469688590 0.063496350 1.101368490 N3 N 0.962183950 0.478203090 1.061660740 N4 N 1.055797380 0.321034260 1.054859500 N5 N 0.091735440 0.347699550 0.686514930 N6 N 0.185356740 0.190530050 0.679725860 O1 O 1.179325730 0.539389890 1.111157340 O2 O 1.276379400 0.376460070 1.104125500 O3 O -0.083458940 0.350083310 0.566897110 O4 O 0.013560140 0.187136530 0.559862250 O5 O 0.425966170 0.002820820 1.171541390 O6 O 0.328882570 0.165748660 1.178565910 H1 H 0.441191710 0.408436060 0.954707250 H2 H 0.385660410 0.347878150 1.035771650 H3 H 0.557178990 0.059902300 1.023326050 H4 H 0.238371450 0.413653640 0.817410250 H5 H 0.605785560 0.132096030 0.942765460 H6 H 0.689146330 0.481232810 1.011685310 H7 H 0.409903900 0.125676550 0.804971230 H8 H 0.860668850 0.193266320 0.999229660 H9 H 0.055626960 0.406289750 0.688206920 H10 H 0.219037960 0.131933160 0.676357980 H11 H 1.092232790 0.262852440 1.052674570 H12 H 0.928817190 0.537203280 1.064536390 H13 H 0.340834180 0.278851740 1.111175180 H14 H 0.504264760 0.004498820 1.099328900 #END data_TH5_02202 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 10.662 _cell_length_b 18.7149 _cell_length_c 37.5007 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.402499620 0.338685320 0.376497730 C2 C 0.445066430 0.194755890 0.465233550 C3 C 0.210637270 0.319319730 0.334688250 C4 C 0.079925410 0.316089260 0.331158100 C5 C 0.348924210 0.295305610 0.436092530 C6 C 0.002945190 0.326943870 0.360973760 C7 C 0.522049550 0.183902400 0.435418850 C8 C 0.056596280 0.341038040 0.394350870 C9 C 0.420620920 0.412191720 0.393507290 C10 C 0.512137490 0.229164060 0.405787370 C11 C 0.260031990 0.358773510 0.431678410 C12 C 0.185689730 0.344129710 0.397598160 C13 C 0.507349780 0.529899120 0.400977140 C14 C 0.262809010 0.333256920 0.367728440 C15 C 0.502110090 0.465118840 0.382300520 C16 C 0.426044210 0.284431580 0.406223540 C17 C 0.358089230 0.250883720 0.465449690 C18 C 0.348081980 0.486837240 0.441964710 C19 C 0.343505060 0.423065390 0.423377750 C20 C 0.430376720 0.540752340 0.430794190 C21 C 0.516160420 0.662591690 0.439886810 C22 C 0.600484370 0.650701450 0.407224260 C23 C 0.624774150 0.079758920 0.464064780 C24 C 0.540432950 0.091644570 0.496724790 C25 C -0.189169050 0.309734400 0.324675300 C26 C -0.104839660 0.297837940 0.292013940 N1 N 0.022529640 0.302213070 0.298477260 N2 N -0.126591950 0.323238560 0.356234200 N3 N 0.587794070 0.584988060 0.390810870 N4 N 0.438688920 0.606011220 0.448571860 N5 N 0.607239870 0.127413160 0.436361430 N6 N 0.458121320 0.148441580 0.494117700 O1 O 0.672552660 0.695843780 0.396786480 O2 O 0.517961670 0.717644310 0.456656530 O3 O 0.700817450 0.032025070 0.462877490 O4 O 0.546198220 0.053807820 0.522745580 O5 O -0.302106630 0.307350010 0.322707260 O6 O -0.147518940 0.285534900 0.262835230 H1 H 0.462359760 0.330244400 0.353314490 H2 H 0.269386540 0.310840340 0.311439100 H3 H -0.003836840 0.349360040 0.417262860 H4 H 0.572170750 0.220297480 0.382841320 H5 H 0.200176810 0.367210290 0.454863050 H6 H 0.562095380 0.457259070 0.359253090 H7 H 0.298942320 0.258824150 0.488664750 H8 H 0.288897180 0.495780100 0.465081000 H9 H 0.663471860 0.118912220 0.415024790 H10 H 0.403161320 0.155613230 0.515840350 H11 H 0.383675040 0.614630330 0.470152080 H12 H 0.643960980 0.577928560 0.369329910 H13 H 0.076908090 0.294249970 0.276704940 H14 H -0.183394800 0.330960480 0.377522410 #END data_TH5_02203 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 30.4081 _cell_length_b 30.4081 _cell_length_c 12.8125 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.217246310 0.359218470 0.616374290 C2 C -0.159343360 0.338091630 0.313872830 C3 C -0.203243340 0.299865870 0.758920070 C4 C -0.172582070 0.276757300 0.819396520 C5 C -0.155318090 0.359105690 0.494614590 C6 C -0.127527640 0.285306080 0.808204980 C7 C -0.204397690 0.329544320 0.325062290 C8 C -0.113087360 0.316971290 0.736523210 C9 C -0.205206930 0.406937760 0.640692240 C10 C -0.224940000 0.335856880 0.421805020 C11 C -0.133863340 0.375039840 0.595660440 C12 C -0.143571550 0.339626040 0.677143870 C13 C -0.217270450 0.482270200 0.690318220 C14 C -0.188707460 0.331062430 0.688357180 C15 C -0.233717180 0.440009350 0.670893350 C16 C -0.200453630 0.350541940 0.505825210 C17 C -0.134782340 0.352961740 0.399413060 C18 C -0.143563220 0.457117550 0.648488110 C19 C -0.160071260 0.415502690 0.629476870 C20 C -0.172216760 0.490820070 0.679119870 C21 C -0.182542030 0.568868700 0.729760160 C22 C -0.231896640 0.559503070 0.742023790 C23 C -0.210657580 0.307492650 0.139273990 C24 C -0.161300800 0.316852120 0.127018520 C25 C -0.108796620 0.229720120 0.942731220 C26 C -0.158151870 0.220352810 0.954985010 N1 N -0.185469280 0.244979850 0.891633360 N2 N -0.098192720 0.261539230 0.869952990 N3 N -0.244569890 0.516774680 0.720942740 N4 N -0.157294290 0.533337390 0.699245910 N5 N -0.227545680 0.314799060 0.237891880 N6 N -0.140270370 0.331360030 0.216213920 O1 O -0.257607120 0.587661880 0.768259070 O2 O -0.167133750 0.604827940 0.745796380 O3 O -0.232915750 0.294662130 0.067441090 O4 O -0.142437340 0.311814100 0.044979020 O5 O -0.081389650 0.210492690 0.993373680 O6 O -0.171864340 0.193317910 1.015828900 H1 H -0.252279520 0.352571500 0.625073770 H2 H -0.238046270 0.292999240 0.768189090 H3 H -0.078136320 0.323338040 0.728462120 H4 H -0.259835180 0.329142070 0.429635060 H5 H -0.098830370 0.381686200 0.586952690 H6 H -0.268649450 0.433737590 0.679790560 H7 H -0.099923960 0.359483410 0.389916840 H8 H -0.108742490 0.464082930 0.640046230 H9 H -0.260107830 0.308489680 0.244775030 H10 H -0.107761050 0.337392140 0.206939510 H11 H -0.124839410 0.540010390 0.691493240 H12 H -0.277185370 0.511100560 0.729350740 H13 H -0.217897430 0.238441740 0.900572360 H14 H -0.065550710 0.267351030 0.862738210 #END data_TH5_02204 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.8672 _cell_length_b 14.0226 _cell_length_c 22.7452 _cell_angle_alpha 90.0 _cell_angle_beta 55.005 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.375871990 0.434995680 0.228239270 C2 C 0.525081210 0.437709450 0.367392380 C3 C 0.131918540 0.528862700 0.270017650 C4 C 0.056991170 0.616731880 0.289785900 C5 C 0.496246020 0.510095890 0.280081680 C6 C 0.129549890 0.699060180 0.290292630 C7 C 0.452528160 0.355380250 0.366884220 C8 C 0.277109720 0.693604870 0.271033870 C9 C 0.518910860 0.458086650 0.154699190 C10 C 0.401635470 0.350633980 0.322606210 C11 C 0.510158460 0.587361490 0.229177590 C12 C 0.350231040 0.606593440 0.251596940 C13 C 0.710740730 0.437897860 0.028703560 C14 C 0.277542180 0.524116670 0.251087880 C15 C 0.577726890 0.406910150 0.091982040 C16 C 0.423558500 0.427618870 0.279573760 C17 C 0.546823820 0.515381400 0.323622010 C18 C 0.722929190 0.571644630 0.092996560 C19 C 0.591604620 0.540561890 0.155207000 C20 C 0.783305720 0.520221900 0.029210790 C21 C 0.984423200 0.503271260 -0.100638750 C22 C 0.904934230 0.413086860 -0.101193800 C23 C 0.478885230 0.276903920 0.456847190 C24 C 0.558353060 0.367096940 0.457408850 C25 C -0.094409770 0.798373730 0.330226370 C26 C -0.173899130 0.708184710 0.329676740 N1 N -0.089807110 0.625466560 0.309340830 N2 N 0.050747130 0.784947530 0.310323840 N3 N 0.774780510 0.388963210 -0.035951300 N4 N 0.915352790 0.548435370 -0.034967950 N5 N 0.433307560 0.279832740 0.411286360 N6 N 0.573864220 0.439311880 0.412266070 O1 O 0.953442490 0.366896320 -0.155052210 O2 O 1.099139150 0.532223360 -0.154037190 O3 O 0.458111640 0.208547080 0.493763370 O4 O 0.603769660 0.373887070 0.494799340 O5 O -0.155217940 0.875324260 0.346954180 O6 O -0.300938310 0.709993620 0.345953760 H1 H 0.319454690 0.370978060 0.227845630 H2 H 0.074736700 0.465558400 0.269801260 H3 H 0.332260180 0.757761720 0.271605870 H4 H 0.345599720 0.286569960 0.322616970 H5 H 0.566578100 0.651375600 0.229574730 H6 H 0.522436400 0.343088930 0.091009350 H7 H 0.603127420 0.578778610 0.324415390 H8 H 0.779986310 0.635278460 0.092809600 H9 H 0.381111680 0.219899680 0.411494670 H10 H 0.626444210 0.498287920 0.413211940 H11 H 0.969021830 0.607752660 -0.035437750 H12 H 0.723655920 0.329375920 -0.037151410 H13 H -0.143674410 0.566625590 0.309241970 H14 H 0.101678110 0.845012830 0.310949050 #END data_TH5_02205 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.5571 _cell_length_b 16.3698 _cell_length_c 18.2826 _cell_angle_alpha 90.0 _cell_angle_beta 96.9819 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.282122520 1.044797180 0.285787390 C2 C 0.304350490 0.800018570 0.371069620 C3 C 0.376147560 1.109079180 0.229660890 C4 C 0.417452540 1.104540900 0.176245510 C5 C 0.286045540 0.896426110 0.271491360 C6 C 0.412682630 1.040102040 0.125372870 C7 C 0.309118230 0.864456070 0.421942430 C8 C 0.366604140 0.980132930 0.127863880 C9 C 0.218660620 1.041725180 0.238395730 C10 C 0.302278710 0.945351350 0.397218960 C11 C 0.273294670 0.925538270 0.191637280 C12 C 0.326030740 0.985076820 0.180765580 C13 C 0.113695000 1.083134250 0.194288720 C14 C 0.330808480 1.049633070 0.231729210 C15 C 0.169008710 1.094478290 0.241967460 C16 C 0.290823370 0.960980360 0.322455890 C17 C 0.292736660 0.816405740 0.295417980 C18 C 0.159460560 0.965529800 0.140175450 C19 C 0.213880880 0.977168030 0.187432750 C20 C 0.108923040 1.018692490 0.143419650 C21 C 0.000507790 1.058365140 0.095569200 C22 C 0.005734480 1.128956570 0.151295920 C23 C 0.328196010 0.768095400 0.526968110 C24 C 0.322978810 0.697505980 0.471237870 C25 C 0.501782360 1.093670710 0.065814740 C26 C 0.507010730 1.164257430 0.121547590 N1 N 0.463992330 1.162832220 0.171744520 N2 N 0.454753410 1.038004930 0.073198070 N3 N 0.062268190 1.134530810 0.195597790 N4 N 0.053023460 1.009695350 0.097058670 N5 N 0.320709310 0.845328900 0.496667790 N6 N 0.311468090 0.720504520 0.398120900 O1 O -0.036762430 1.176011170 0.155755130 O2 O -0.046339260 1.046618290 0.053593400 O3 O 0.338145040 0.756441280 0.592547470 O4 O 0.328588890 0.627042700 0.490386110 O5 O 0.536500240 1.087642940 0.019021650 O6 O 0.546088650 1.217033510 0.121192410 H1 H 0.285830810 1.094901670 0.325345860 H2 H 0.380237500 1.159216080 0.268785000 H3 H 0.363311810 0.930502820 0.088228620 H4 H 0.306055950 0.994788970 0.437058720 H5 H 0.269586710 0.875429450 0.152083290 H6 H 0.172219520 1.144554220 0.281142920 H7 H 0.289127420 0.766078960 0.256495550 H8 H 0.155283140 0.915834820 0.100595170 H9 H 0.324270520 0.891223100 0.534063640 H10 H 0.308148100 0.673334270 0.362041680 H11 H 0.048882700 0.963437070 0.060029800 H12 H 0.065016890 1.181337470 0.232043850 H13 H 0.468017290 1.209722990 0.208120840 H14 H 0.451885350 0.991834820 0.036095160 #END data_TH5_02206 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 10.6717 _cell_length_b 50.1375 _cell_length_c 17.2116 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.853884420 0.416649010 0.364752140 C2 C 0.856423580 0.483585160 0.521422000 C3 C 0.659365780 0.385354090 0.368036870 C4 C 0.529488650 0.382658930 0.359006060 C5 C 0.789018180 0.461358320 0.404833060 C6 C 0.456386220 0.404877670 0.339259830 C7 C 0.929529160 0.461367140 0.541167280 C8 C 0.513083840 0.429814890 0.328526170 C9 C 0.891752120 0.429100470 0.287157730 C10 C 0.932164210 0.439028080 0.492272780 C11 C 0.718593320 0.457769840 0.328208200 C12 C 0.641326650 0.432298180 0.337556700 C13 C 1.009404420 0.434284190 0.168908420 C14 C 0.714561520 0.410039160 0.357337080 C15 C 0.986632920 0.420559340 0.238408050 C16 C 0.862253410 0.439099840 0.424614820 C17 C 0.785875460 0.483488630 0.452759930 C18 C 0.840363700 0.465021330 0.198898460 C19 C 0.818520870 0.451360030 0.267376740 C20 C 0.936308690 0.456503980 0.149164320 C21 C 1.054149530 0.462885180 0.026349080 C22 C 1.134225710 0.438544940 0.047979270 C23 C 1.002453150 0.483240760 0.662260980 C24 C 0.922358700 0.507579110 0.640634150 C25 C 0.262190960 0.377696190 0.340079110 C26 C 0.342270800 0.353356860 0.361716460 N1 N 0.469152620 0.358239710 0.369129340 N2 N 0.327542490 0.401280390 0.330879640 N3 N 1.103840110 0.426512510 0.117712530 N4 N 0.962245560 0.469556230 0.079466810 N5 N 0.998211930 0.462330750 0.610019180 N6 N 0.856605610 0.505370920 0.571766630 O1 O 1.217684940 0.430603710 0.006666810 O2 O 1.070882000 0.475219060 -0.032989860 O3 O 1.064500140 0.482573400 0.720876980 O4 O 0.917664490 0.527187330 0.681236740 O5 O 0.150082390 0.376175280 0.331814770 O6 O 0.296878100 0.331558510 0.371486820 H1 H 0.910729060 0.399372790 0.380107220 H2 H 0.715103750 0.368028150 0.383327830 H3 H 0.455642040 0.446888390 0.313249870 H4 H 0.989063060 0.421930950 0.508096310 H5 H 0.661752440 0.475047130 0.312858040 H6 H 1.043759050 0.403382550 0.253147880 H7 H 0.729598250 0.500790920 0.438010350 H8 H 0.784322550 0.482245910 0.183070810 H9 H 1.051454190 0.446433990 0.625047500 H10 H 0.804255450 0.521562080 0.558279710 H11 H 0.910237060 0.485635350 0.064423270 H12 H 1.157411350 0.410502300 0.131189660 H13 H 0.520713300 0.342014100 0.383411510 H14 H 0.273524700 0.417143580 0.316634220 #END data_TH5_02207 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.3036 _cell_length_b 26.2308 _cell_length_c 14.0996 _cell_angle_alpha 90.0 _cell_angle_beta 99.8475 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.264059820 0.576475790 0.744221280 C2 C 0.342974560 0.696157920 0.567724390 C3 C 0.377891510 0.503982640 0.798040590 C4 C 0.461931870 0.490239580 0.847490760 C5 C 0.345204980 0.654381030 0.719990850 C6 C 0.519709300 0.527706850 0.892979810 C7 C 0.285195180 0.658692270 0.522235480 C8 C 0.493507890 0.578956370 0.889063740 C9 C 0.225862810 0.605637520 0.821641560 C10 C 0.257374360 0.618855840 0.576222890 C11 C 0.370989280 0.645817570 0.828407580 C12 C 0.410447420 0.592187470 0.840099550 C13 C 0.118756960 0.628329000 0.920943220 C14 C 0.352564870 0.554652330 0.794529940 C15 C 0.143872900 0.598150480 0.848125510 C16 C 0.287322870 0.616846910 0.674419560 C17 C 0.372994650 0.693828740 0.667250550 C18 C 0.259481650 0.673127280 0.939143610 C19 C 0.283743070 0.643173950 0.867210820 C20 C 0.176531030 0.665798620 0.966427870 C21 C 0.068838620 0.690937720 1.070920730 C22 C 0.005548310 0.649892600 1.021091820 C23 C 0.280176200 0.700008120 0.363155690 C24 C 0.343478610 0.741048260 0.412986240 C25 C 0.635156710 0.463066840 0.949674880 C26 C 0.571866310 0.422023410 0.899836730 N1 N 0.490751900 0.439734960 0.853223070 N2 N 0.602675510 0.512313950 0.941340180 N3 N 0.036899610 0.622355650 0.950378660 N4 N 0.148815510 0.694941280 1.038486650 N5 N 0.257008660 0.662513700 0.423092140 N6 N 0.368928640 0.735092110 0.511211310 O1 O -0.066424260 0.642438760 1.042583730 O2 O 0.049600260 0.717672570 1.133936900 O3 O 0.252864390 0.700714060 0.277610550 O4 O 0.368914450 0.775942260 0.368954830 O5 O 0.708062310 0.452736880 0.992926350 O6 O 0.592045780 0.377499270 0.901557820 H1 H 0.219132700 0.547343260 0.708848510 H2 H 0.333667740 0.474682200 0.763073480 H3 H 0.538738120 0.607663150 0.924519230 H4 H 0.212638990 0.590044850 0.540307440 H5 H 0.415915750 0.674952190 0.863773670 H6 H 0.098656040 0.569249170 0.813372300 H7 H 0.417709240 0.723025400 0.701763200 H8 H 0.303711450 0.702237720 0.974809530 H9 H 0.215266450 0.635736320 0.389236390 H10 H 0.410641070 0.762422930 0.543053690 H11 H 0.189827500 0.722147900 1.071993990 H12 H -0.005533890 0.595450350 0.918185480 H13 H 0.449758850 0.412252460 0.820712360 H14 H 0.645124990 0.538942760 0.974537470 #END data_TH5_02208 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 43.0161 _cell_length_b 16.5503 _cell_length_c 9.714 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.097169220 0.749497220 0.214666900 C2 C 0.073066030 1.001931870 0.207280550 C3 C 0.077025020 0.659713440 0.013586540 C4 C 0.076503550 0.644782700 -0.128382980 C5 C 0.103185160 0.887963570 0.130957370 C6 C 0.093080080 0.695076580 -0.218350690 C7 C 0.056490250 0.951639660 0.297251380 C8 C 0.110194560 0.760355050 -0.166443500 C9 C 0.132061810 0.750679100 0.244404500 C10 C 0.063372230 0.868976180 0.303839230 C11 C 0.127847540 0.842577900 0.048162970 C12 C 0.110581750 0.774659350 -0.026184750 C13 C 0.179664520 0.716288270 0.360383170 C14 C 0.093975760 0.724273560 0.063945830 C15 C 0.147372140 0.708478370 0.346889090 C16 C 0.086578940 0.837579920 0.221088280 C17 C 0.096542320 0.969615990 0.123801630 C18 C 0.180542110 0.809124030 0.166872640 C19 C 0.148668360 0.801066200 0.154277620 C20 C 0.196240920 0.766586120 0.270422590 C21 C 0.246084230 0.733484060 0.385748420 C22 C 0.227925340 0.678387170 0.484299520 C23 C 0.024672780 1.066766050 0.380157430 C24 C 0.042829180 1.121858680 0.281587340 C25 C 0.075838230 0.615507300 -0.420813460 C26 C 0.057677270 0.560416180 -0.322258040 N1 N 0.059792930 0.580557720 -0.184518010 N2 N 0.091903370 0.677984250 -0.358798430 N3 N 0.196227110 0.675113880 0.461873430 N4 N 0.228337890 0.772550930 0.287609300 N5 N 0.033331830 0.986366560 0.378388220 N6 N 0.065443120 1.083790560 0.204111900 O1 O 0.240615830 0.640779330 0.574748600 O2 O 0.273903560 0.741766630 0.394078260 O3 O 0.004301000 1.092346610 0.453690230 O4 O 0.037581470 1.193336310 0.272986140 O5 O 0.075950280 0.604623820 -0.543698800 O6 O 0.042656150 0.503639160 -0.363034430 H1 H 0.084279690 0.710391830 0.284625660 H2 H 0.064113360 0.620413060 0.082346580 H3 H 0.122945450 0.798922290 -0.236974110 H4 H 0.050401270 0.830569130 0.373834630 H5 H 0.140735890 0.881688500 -0.021791620 H6 H 0.134759250 0.669383750 0.417062860 H7 H 0.109236050 1.009074050 0.054509910 H8 H 0.193593020 0.847902640 0.097768690 H9 H 0.021163630 0.950803800 0.443868470 H10 H 0.077213400 1.120861650 0.139641520 H11 H 0.240623960 0.808641360 0.223410860 H12 H 0.184571810 0.638568650 0.527612740 H13 H 0.047702750 0.543719130 -0.120825850 H14 H 0.103756840 0.713776920 -0.425043090 #END data_TH5_02209 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.3981 _cell_length_b 34.0423 _cell_length_c 11.8563 _cell_angle_alpha 90.0 _cell_angle_beta 66.4454 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.192930990 0.121358770 0.154089560 C2 C 0.287669610 0.001320760 0.035660380 C3 C 0.367098190 0.175195790 0.024557880 C4 C 0.433390320 0.193690260 -0.089820930 C5 C 0.202796140 0.065930810 0.019676850 C6 C 0.405463880 0.181347260 -0.190574010 C7 C 0.315591580 0.013662890 0.136415290 C8 C 0.311219690 0.150496190 -0.177054570 C9 C 0.038226760 0.125294530 0.176268460 C10 C 0.286788260 0.052425160 0.178831910 C11 C 0.141247160 0.098514830 -0.032375550 C12 C 0.246255710 0.132404060 -0.063842660 C13 C -0.205842610 0.140948990 0.287136050 C14 C 0.274230510 0.144769920 0.037093140 C15 C -0.068807390 0.139228360 0.281613350 C16 C 0.230771630 0.078295610 0.120611990 C17 C 0.230911030 0.027727100 -0.022786220 C18 C -0.124693820 0.114525830 0.080010630 C19 C 0.010247980 0.112927870 0.075335180 C20 C -0.233771820 0.128603540 0.186387280 C21 C -0.486653390 0.144166070 0.295944650 C22 C -0.456058960 0.157688650 0.406312280 C23 C 0.404355650 -0.052361020 0.157623690 C24 C 0.373779900 -0.065880560 0.047241960 C25 C 0.568247800 0.231187800 -0.326118800 C26 C 0.598848560 0.244706970 -0.215749930 N1 N 0.527873440 0.224487920 -0.107454970 N2 N 0.473778660 0.200577580 -0.302628150 N3 N -0.317526440 0.154743060 0.391073310 N4 N -0.371630170 0.130826610 0.195909250 N5 N 0.372056420 -0.013593030 0.191750320 N6 N 0.317956390 -0.037502370 -0.003418290 O1 O -0.547186110 0.169989320 0.499512450 O2 O -0.603263920 0.145207540 0.297188460 O3 O 0.453177500 -0.074235930 0.210385670 O4 O 0.397144240 -0.099017480 0.008032340 O5 O 0.623296860 0.246371830 -0.426086460 O6 O 0.679403210 0.271151640 -0.223768250 H1 H 0.214645020 0.130955330 0.232433600 H2 H 0.389445440 0.184976640 0.101968630 H3 H 0.290337380 0.141166340 -0.255633080 H4 H 0.308798490 0.061682010 0.256898150 H5 H 0.119535890 0.088915280 -0.110718280 H6 H -0.048310600 0.148857200 0.360114880 H7 H 0.209681400 0.017874560 -0.100705250 H8 H -0.147437610 0.105040620 0.002531310 H9 H 0.392775330 -0.005108400 0.264617800 H10 H 0.298358020 -0.046841930 -0.076074470 H11 H -0.393415540 0.122017210 0.123888470 H12 H -0.298977010 0.163759150 0.464566240 H13 H 0.549111440 0.233721540 -0.035543440 H14 H 0.454672290 0.191988100 -0.376227730 #END data_TH5_02210 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 45.4883 _cell_length_b 13.9258 _cell_length_c 12.1235 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.076314780 0.964384490 0.595055900 C2 C 0.025690700 0.705798250 0.552632130 C3 C 0.114835630 0.967272740 0.753767250 C4 C 0.140161760 0.926739780 0.800255240 C5 C 0.069997080 0.798545680 0.533120580 C6 C 0.153909660 0.848562090 0.748825600 C7 C 0.011942360 0.783975780 0.604057800 C8 C 0.142345280 0.810833890 0.650856390 C9 C 0.086658540 0.987152170 0.477975740 C10 C 0.027395470 0.869908210 0.619986610 C11 C 0.101757880 0.819699040 0.499873940 C12 C 0.117340790 0.851270070 0.605538210 C13 C 0.094366820 1.082658960 0.315199410 C14 C 0.103568400 0.929590310 0.657059630 C15 C 0.083605820 1.073594450 0.422996600 C16 C 0.056224190 0.876863890 0.584641620 C17 C 0.054906880 0.713468360 0.517076920 C18 C 0.111112790 0.917157020 0.320078860 C19 C 0.100430360 0.908832260 0.426450940 C20 C 0.108112840 1.004480080 0.263766410 C21 C 0.116704660 1.099269320 0.093580430 C22 C 0.101645540 1.184909860 0.149921650 C23 C -0.034373590 0.692039040 0.626554750 C24 C -0.019311780 0.606394410 0.570228310 C25 C 0.192267600 0.841946740 0.894039670 C26 C 0.177205930 0.927582580 0.950383470 N1 N 0.152420680 0.961943330 0.897594830 N2 N 0.179051990 0.810501590 0.797970350 N3 N 0.091860460 1.168156850 0.256101870 N4 N 0.118487550 1.016711240 0.156467020 N5 N -0.017145870 0.773151380 0.638106740 N6 N 0.009485580 0.621714020 0.538479710 O1 O 0.098648340 1.261263710 0.104128810 O2 O 0.126257930 1.104280530 0.000857040 O3 O -0.059502400 0.688216810 0.658281610 O4 O -0.031890910 0.531215600 0.555040320 O5 O 0.214104610 0.805065290 0.931559800 O6 O 0.186492740 0.962041310 1.034851830 H1 H 0.065624100 1.025172480 0.635044940 H2 H 0.104362220 1.027779680 0.794236600 H3 H 0.153155800 0.750302060 0.611705690 H4 H 0.016548960 0.929997690 0.659889010 H5 H 0.112446500 0.758907160 0.459884980 H6 H 0.073000310 1.134553550 0.462062260 H7 H 0.065345090 0.652523700 0.477352820 H8 H 0.121788730 0.857077330 0.279514510 H9 H -0.027367540 0.828993540 0.675367360 H10 H 0.019121230 0.564644560 0.501475200 H11 H 0.128466340 0.960890660 0.118248610 H12 H 0.081983020 1.225243650 0.292161850 H13 H 0.142732800 1.018370070 0.935692250 H14 H 0.189221910 0.754026450 0.761784100 #END data_TH5_02211 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 23.8055 _cell_length_b 21.2801 _cell_length_c 16.5717 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.478041890 0.090215530 0.811512570 C2 C 0.335506110 -0.010663110 0.905253320 C3 C 0.564800720 0.024577850 0.766448840 C4 C 0.586377540 -0.022241820 0.715711240 C5 C 0.393684090 0.025740340 0.796167840 C6 C 0.551116050 -0.052488210 0.660201650 C7 C 0.370765800 0.019584660 0.960762760 C8 C 0.494240670 -0.035947960 0.655373390 C9 C 0.451600790 0.135479460 0.750787630 C10 C 0.417767120 0.053093120 0.933568640 C11 C 0.412782240 0.034237900 0.708780790 C12 C 0.473290630 0.010310150 0.705677520 C13 C 0.431957420 0.234713210 0.687260860 C14 C 0.508616130 0.040612100 0.761286300 C15 C 0.459496150 0.199800200 0.747050590 C16 C 0.429008370 0.056041560 0.851777610 C17 C 0.347208470 -0.007434340 0.822489170 C18 C 0.388932110 0.139278470 0.635979730 C19 C 0.416273760 0.105179010 0.695179220 C20 C 0.396692910 0.204468050 0.631754760 C21 C 0.374800020 0.305337820 0.563670170 C22 C 0.413429200 0.338470390 0.624476560 C23 C 0.312439950 -0.016512110 1.075803240 C24 C 0.273816680 -0.049652700 1.014994580 C25 C 0.629616890 -0.118705510 0.610642970 C26 C 0.668243450 -0.085575180 0.671456170 N1 N 0.642671610 -0.040195290 0.718452110 N2 N 0.574365430 -0.098787600 0.610923460 N3 N 0.438454900 0.299633820 0.680816260 N4 N 0.370140520 0.241044560 0.573294500 N5 N 0.357526340 0.015131230 1.042519400 N6 N 0.289220870 -0.043458030 0.934989930 O1 O 0.421173220 0.394519730 0.622787950 O2 O 0.350369790 0.333782470 0.511314720 O3 O 0.303746650 -0.018201360 1.147540730 O4 O 0.232949350 -0.078958670 1.036071140 O5 O 0.646631700 -0.159265010 0.565956530 O6 O 0.717438210 -0.098537060 0.677441250 H1 H 0.505459010 0.113734550 0.854676600 H2 H 0.592455290 0.047703990 0.809207760 H3 H 0.467302770 -0.059652260 0.612194510 H4 H 0.444795000 0.076338650 0.977041800 H5 H 0.385362290 0.010717670 0.665621610 H6 H 0.486704470 0.223670260 0.789726250 H7 H 0.319643730 -0.031015070 0.780020840 H8 H 0.361542520 0.116322320 0.592720530 H9 H 0.382602050 0.036735600 1.083325960 H10 H 0.263374750 -0.065543560 0.895625550 H11 H 0.344546950 0.219861150 0.532788370 H12 H 0.463787280 0.322133350 0.720482180 H13 H 0.668648750 -0.018776600 0.758244060 H14 H 0.549417810 -0.121047940 0.570538190 #END data_TH5_02212 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 13.2207 _cell_length_b 24.2874 _cell_length_c 27.6127 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.825966530 0.746788100 0.013848260 C2 C 0.574673960 0.635095460 0.000366070 C3 C 0.977420700 0.733500800 -0.045225970 C4 C 1.011651140 0.731986100 -0.093234000 C5 C 0.672017700 0.713427410 -0.025507360 C6 C 0.943679000 0.740746040 -0.131428140 C7 C 0.642642860 0.626336350 0.038561010 C8 C 0.841405100 0.751028110 -0.121654270 C9 C 0.774880970 0.803194390 0.016056660 C10 C 0.725780940 0.661444660 0.044649630 C11 C 0.700168320 0.762999810 -0.056838030 C12 C 0.808259380 0.752449280 -0.074166290 C13 C 0.736819020 0.893207020 0.047496590 C14 C 0.876354800 0.743674610 -0.035903080 C15 C 0.790003040 0.843438920 0.050741960 C16 C 0.740110990 0.704651780 0.012755880 C17 C 0.589767530 0.678973080 -0.031781310 C18 C 0.653980690 0.860966210 -0.025682000 C19 C 0.706782860 0.811969710 -0.022205500 C20 C 0.668841730 0.901965850 0.009304680 C21 C 0.626436360 0.995159850 0.039921120 C22 C 0.700899850 0.985564140 0.081759700 C23 C 0.545470850 0.545190260 0.067025040 C24 C 0.471017660 0.554782580 0.025180740 C25 C 1.079952790 0.729091200 -0.192311650 C26 C 1.154412030 0.719490660 -0.150471480 N1 N 1.112702380 0.721895450 -0.104631350 N2 N 0.981031400 0.738863600 -0.178618760 N3 N 0.749243310 0.935119000 0.081484000 N4 N 0.617558120 0.952085220 0.007501470 N5 N 0.624690440 0.582186920 0.069668350 N6 N 0.493020700 0.599157330 -0.004317680 O1 O 0.715743970 1.019875430 0.112583730 O2 O 0.579258110 1.037468970 0.035884360 O3 O 0.535015180 0.507865010 0.095459760 O4 O 0.398540230 0.525445070 0.018750210 O5 O 1.106538780 0.728089910 -0.234128380 O6 O 1.243030850 0.710485170 -0.157429770 H1 H 0.878817650 0.739976060 0.043547690 H2 H 1.030661930 0.726667600 -0.015923330 H3 H 0.789410820 0.757754220 -0.151484610 H4 H 0.777949710 0.654302090 0.074334870 H5 H 0.647312410 0.769808590 -0.086536090 H6 H 0.842450020 0.837072960 0.080451620 H7 H 0.536700360 0.685394120 -0.061228130 H8 H 0.601182690 0.868160390 -0.055101490 H9 H 0.673126200 0.575344910 0.097422590 H10 H 0.443295740 0.604963750 -0.031729730 H11 H 0.568221150 0.959008030 -0.019870870 H12 H 0.798074420 0.929388810 0.109274280 H13 H 1.162681420 0.715483750 -0.077430260 H14 H 0.932844170 0.745109850 -0.206580210 #END data_TH5_02213 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 28.2743 _cell_length_b 10.9914 _cell_length_c 11.4467 _cell_angle_alpha 90.0 _cell_angle_beta 100.92 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.334400050 0.508704460 0.829282640 C2 C 0.220606950 0.326912380 0.589439120 C3 C 0.327769230 0.518287140 1.052805770 C4 C 0.324668980 0.454450570 1.157050460 C5 C 0.292381700 0.326801510 0.740737290 C6 C 0.324669850 0.326912440 1.157049560 C7 C 0.220606640 0.454449230 0.589436110 C8 C 0.327769450 0.263077800 1.052803370 C9 C 0.380006380 0.454573420 0.796800920 C10 C 0.256796940 0.518289380 0.665726680 C11 C 0.334401200 0.272667360 0.829279530 C12 C 0.330815540 0.326799170 0.950309100 C13 C 0.457912510 0.454464890 0.741285240 C14 C 0.330815650 0.454567830 0.950310660 C15 C 0.418629040 0.518296000 0.769281490 C16 C 0.292380840 0.454568890 0.740736590 C17 C 0.256798040 0.263076390 0.665730590 C18 C 0.418629170 0.263089670 0.769266290 C19 C 0.380006730 0.326804480 0.796795500 C20 C 0.457912280 0.326927410 0.741275910 C21 C 0.538217380 0.320846580 0.684065680 C22 C 0.538216870 0.460558440 0.684071700 C23 C 0.146628300 0.460532580 0.433460930 C24 C 0.146626080 0.320818990 0.433471970 C25 C 0.318319370 0.320822960 1.370143150 C26 C 0.318314530 0.460536180 1.370141440 N1 N 0.321520640 0.514209810 1.262746440 N2 N 0.321521420 0.267151420 1.262744900 N3 N 0.497743210 0.514229110 0.712906690 N4 N 0.497741820 0.267169630 0.712884240 N5 N 0.183909820 0.514206260 0.512080630 N6 N 0.183912740 0.267150690 0.512078750 O1 O 0.571375580 0.518758230 0.660445890 O2 O 0.571380090 0.262651710 0.660455660 O3 O 0.116086080 0.518730370 0.369041740 O4 O 0.116078800 0.262617590 0.369072910 O5 O 0.315685350 0.262621850 1.458124280 O6 O 0.315671510 0.518735450 1.458117930 H1 H 0.334398820 0.607874470 0.829280140 H2 H 0.327741840 0.617015060 1.053759030 H3 H 0.327740800 0.164349850 1.053754660 H4 H 0.256465070 0.617017290 0.665030210 H5 H 0.334399430 0.173497350 0.829274620 H6 H 0.418987880 0.617024160 0.769033080 H7 H 0.256468690 0.164348340 0.665031710 H8 H 0.418987190 0.164361580 0.769001780 H9 H 0.183435930 0.606305240 0.511073490 H10 H 0.183437590 0.175051660 0.511083420 H11 H 0.498259170 0.175070490 0.712515150 H12 H 0.498258080 0.606328260 0.712536700 H13 H 0.321471840 0.606308990 1.264112720 H14 H 0.321479520 0.175052230 1.264115070 #END data_TH5_02214 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 18.2505 _cell_length_b 13.9073 _cell_length_c 23.1495 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.246968380 0.355438620 0.541971980 C2 C 0.316892690 0.130046720 0.427026360 C3 C 0.172955010 0.305475000 0.633269170 C4 C 0.170912800 0.252529190 0.684742650 C5 C 0.327362390 0.222419090 0.514486420 C6 C 0.231561900 0.197204820 0.701356010 C7 C 0.256245760 0.185372240 0.410411710 C8 C 0.294315520 0.194766080 0.666512470 C9 C 0.316421220 0.415366480 0.550094250 C10 C 0.231139480 0.259665800 0.446188830 C11 C 0.359212810 0.253048340 0.572717840 C12 C 0.295866900 0.247234300 0.615777990 C13 C 0.391151340 0.557808410 0.551925480 C14 C 0.235108730 0.302660230 0.599135200 C15 C 0.323140910 0.513648970 0.542695680 C16 C 0.266604760 0.277843250 0.497842540 C17 C 0.352500550 0.148955580 0.479435570 C18 C 0.444503620 0.402943640 0.575933140 C19 C 0.377180980 0.359942000 0.566735590 C20 C 0.451801720 0.502484060 0.568534830 C21 C 0.531667140 0.646720020 0.571206330 C22 C 0.465227860 0.707324960 0.553009470 C23 C 0.242625360 0.092759390 0.319475420 C24 C 0.309058470 0.032145750 0.337678820 C25 C 0.168220040 0.142918670 0.790367090 C26 C 0.101779090 0.203518400 0.772165380 N1 N 0.109642340 0.252839280 0.720715470 N2 N 0.227126990 0.145667020 0.752897530 N3 N 0.400910850 0.656582880 0.545071460 N4 N 0.518400420 0.549410480 0.577244100 N5 N 0.222503580 0.164042300 0.357918560 N6 N 0.339988600 0.056874950 0.390100820 O1 O 0.469336230 0.793218180 0.546202880 O2 O 0.591123080 0.682124980 0.579569590 O3 O 0.210528650 0.078685190 0.274667920 O4 O 0.332303440 -0.032434790 0.308040680 O5 O 0.168539450 0.096327890 0.834367600 O6 O 0.046741220 0.207407710 0.800998380 H1 H 0.199809890 0.398456960 0.529052380 H2 H 0.125711390 0.348073830 0.620803580 H3 H 0.340967670 0.151706860 0.679766750 H4 H 0.184142350 0.302066030 0.432925270 H5 H 0.406371200 0.210026360 0.585633330 H6 H 0.276534610 0.557132110 0.529846560 H7 H 0.399402210 0.105704170 0.491892930 H8 H 0.491797650 0.360772030 0.588798090 H9 H 0.178641370 0.203386210 0.345340670 H10 H 0.383713660 0.016309380 0.401521650 H11 H 0.562692340 0.510404220 0.589253060 H12 H 0.357609400 0.697477760 0.533085080 H13 H 0.065415670 0.292447100 0.709281380 H14 H 0.270496200 0.105380540 0.765461500 #END data_TH5_02215 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 23.7901 _cell_length_b 23.7901 _cell_length_c 23.7901 _cell_angle_alpha 118.3822 _cell_angle_beta 118.3822 _cell_angle_gamma 118.3822 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.817417350 0.098676020 0.776361900 C2 C 0.697124560 0.185876040 0.729816850 C3 C 0.784294380 -0.011851120 0.625621020 C4 C 0.823274780 0.006001600 0.597660110 C5 C 0.864486880 0.247503850 0.830344760 C6 C 0.924938470 0.135608560 0.676757230 C7 C 0.595463440 0.056272920 0.650724240 C8 C 0.987724230 0.247495730 0.783894240 C9 C 0.972285340 0.244276170 0.947153670 C10 C 0.628918790 0.022414110 0.661784850 C11 C 1.005567160 0.338541780 0.922748020 C12 C 0.948630680 0.228966980 0.810786850 C13 C 1.163216210 0.399149950 1.181644190 C14 C 0.846785570 0.099127160 0.731548950 C15 C 1.016104280 0.256245030 1.023851040 C16 C 0.762640540 0.117664560 0.751106420 C17 C 0.832353400 0.281763640 0.820058980 C18 C 1.219532050 0.515593800 1.182129430 C19 C 1.074131980 0.374118630 1.026395210 C20 C 1.264877080 0.528757760 1.260742830 C21 C 1.466444580 0.694460320 1.506147250 C22 C 1.355077740 0.552480850 1.419498420 C23 C 0.418206170 -0.013300000 0.543426370 C24 C 0.529567010 0.128669710 0.630059380 C25 C 0.905426650 0.045660930 0.542416250 C26 C 0.794048640 -0.096324140 0.455759760 N1 N 0.763558370 -0.102407600 0.492096400 N2 N 0.960492350 0.148656820 0.645315670 N3 N 1.213149600 0.417540440 1.264430400 N4 N 1.410080070 0.668610630 1.417656610 N5 N 0.462307220 -0.035903880 0.562302680 N6 N 0.659244150 0.215161430 0.715525940 O1 O 1.389914070 0.559207680 1.483179510 O2 O 1.594068910 0.819468660 1.642013310 O3 O 0.300638020 -0.098602440 0.464607410 O4 O 0.504768430 0.161636290 0.623402200 O5 O 0.941729990 0.065092700 0.521453710 O6 O 0.737546790 -0.195192720 0.362589300 H1 H 0.738365370 -0.002102320 0.714858620 H2 H 0.705491090 -0.112607470 0.563778450 H3 H 1.066311480 0.347394080 0.844504240 H4 H 0.549448490 -0.078199560 0.600091230 H5 H 1.084612210 0.439317990 0.984247750 H6 H 0.938286080 0.156626710 0.963699120 H7 H 0.910282860 0.381811330 0.880828060 H8 H 1.299106340 0.616636940 1.244439530 H9 H 0.387790430 -0.129898350 0.504527790 H10 H 0.731549320 0.308343360 0.771973680 H11 H 1.484760330 0.763230340 1.476330030 H12 H 1.140998100 0.324972720 1.208865030 H13 H 0.689969710 -0.196629530 0.434073410 H14 H 1.033746040 0.241628710 0.701541260 #END data_TH5_02216 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 20.3541 _cell_length_b 55.9395 _cell_length_c 11.0429 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.504825960 0.302258250 0.700504940 C2 C 0.629854830 0.257418390 0.483039780 C3 C 0.553950040 0.342271410 0.779681660 C4 C 0.582136150 0.364448120 0.751719370 C5 C 0.559843970 0.291613010 0.511174420 C6 C 0.591966250 0.371013810 0.630558420 C7 C 0.620023340 0.250852090 0.604198180 C8 C 0.573622440 0.355409400 0.537233490 C9 C 0.441007760 0.303122240 0.627663850 C10 C 0.579797470 0.264804810 0.679086020 C11 C 0.523019060 0.314409210 0.476269850 C12 C 0.545838720 0.333555630 0.565635650 C13 C 0.324866500 0.299837950 0.590966690 C14 C 0.535989630 0.326978270 0.687015570 C15 C 0.378513940 0.298211310 0.670059020 C16 C 0.549995890 0.285035220 0.632552690 C17 C 0.599470110 0.277944250 0.436636120 C18 C 0.398183910 0.311346790 0.427609820 C19 C 0.450855530 0.309698950 0.506282360 C20 C 0.334696520 0.306401980 0.469804060 C21 C 0.215441740 0.303326600 0.426310980 C22 C 0.204673680 0.296135160 0.559038400 C23 C 0.691717670 0.215294480 0.580860590 C24 C 0.702492740 0.222488900 0.448137450 C25 C 0.640011410 0.409941180 0.691584370 C26 C 0.629247690 0.402747860 0.824311800 N1 N 0.601125360 0.380524560 0.841628630 N2 N 0.620168830 0.393243140 0.606923940 N3 N 0.260877100 0.295080090 0.629034520 N4 N 0.279919790 0.307794710 0.394322950 N5 N 0.651216240 0.230295690 0.646528530 N6 N 0.670256530 0.243014270 0.411825880 O1 O 0.150751760 0.291739270 0.598753450 O2 O 0.170489720 0.304926080 0.355455640 O3 O 0.717019840 0.197743160 0.624119770 O4 O 0.736778250 0.210933180 0.380825510 O5 O 0.664157170 0.428879080 0.663881290 O6 O 0.644431990 0.415691710 0.907189240 H1 H 0.497182520 0.297152320 0.794715400 H2 H 0.546550920 0.337361620 0.873771210 H3 H 0.581445810 0.360664370 0.443740860 H4 H 0.572511210 0.259564700 0.772747330 H5 H 0.530665210 0.319513520 0.382057880 H6 H 0.370369700 0.293114870 0.763683860 H7 H 0.607401150 0.282869130 0.342714060 H8 H 0.405259010 0.316412570 0.333647670 H9 H 0.644577460 0.225327110 0.733833040 H10 H 0.677820780 0.247530440 0.324147320 H11 H 0.286247980 0.312514150 0.306586180 H12 H 0.253009320 0.290316440 0.716285370 H13 H 0.594341780 0.376030060 0.929552680 H14 H 0.627575780 0.398232690 0.519860110 #END data_TH5_02217 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 23.0597 _cell_length_b 7.9851 _cell_length_c 17.9978 _cell_angle_alpha 90.0 _cell_angle_beta 110.2484 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.468021140 1.406569140 0.368355530 C2 C 0.468055010 1.879319730 0.253362250 C3 C 0.572322510 1.304146440 0.470542820 C4 C 0.621258170 1.334691670 0.541411640 C5 C 0.468520760 1.712697540 0.364912550 C6 C 0.621789760 1.480892820 0.584759380 C7 C 0.467521200 1.733121030 0.210013340 C8 C 0.573387350 1.596703670 0.557282430 C9 C 0.412013740 1.420528050 0.394927640 C10 C 0.467490410 1.575858850 0.244543700 C11 C 0.469004710 1.677147510 0.448579010 C12 C 0.525271330 1.565577520 0.487277330 C13 C 0.315941460 1.338510670 0.408913290 C14 C 0.524738160 1.419110430 0.443852080 C15 C 0.364119940 1.306756480 0.380186240 C16 C 0.467987500 1.566234260 0.321486120 C17 C 0.468557240 1.868416190 0.331288100 C18 C 0.365179240 1.599316150 0.466918550 C19 C 0.412544770 1.566996520 0.438351340 C20 C 0.316470360 1.484716380 0.452256130 C21 C 0.217471200 1.407009140 0.468708470 C22 C 0.216890690 1.246849980 0.421225800 C23 C 0.467002190 1.898030550 0.092993960 C24 C 0.467592760 2.058187820 0.140484090 C25 C 0.721314800 1.400742170 0.687338020 C26 C 0.720734860 1.240590850 0.639848830 N1 N 0.670359660 1.222967450 0.570954630 N2 N 0.671390310 1.506179760 0.654924600 N3 N 0.266575220 1.228002240 0.395734410 N4 N 0.267598700 1.511228210 0.479693430 N5 N 0.467033650 1.749874450 0.132689140 N6 N 0.468062190 2.033080750 0.216659130 O1 O 0.175758030 1.145170430 0.407383230 O2 O 0.176828040 1.438744750 0.494435950 O3 O 0.466544630 1.902289630 0.025743590 O4 O 0.467634920 2.195877720 0.112802670 O5 O 0.762649970 1.431502580 0.748610780 O6 O 0.761590010 1.137931430 0.661552400 H1 H 0.467606890 1.292889490 0.334647720 H2 H 0.572354250 1.190579590 0.437437280 H3 H 0.574244230 1.709490820 0.591286680 H4 H 0.467077200 1.463452780 0.210473910 H5 H 0.469418450 1.790834620 0.482281640 H6 H 0.363268220 1.193198920 0.346698290 H7 H 0.468965490 1.982359250 0.364329880 H8 H 0.365146020 1.712118760 0.500533840 H9 H 0.466642230 1.645402420 0.100646250 H10 H 0.468446590 2.139758520 0.247226630 H11 H 0.267345240 1.616259760 0.511088560 H12 H 0.265554200 1.121883930 0.364522400 H13 H 0.670620300 1.116843020 0.540292100 H14 H 0.672415790 1.611197900 0.686873020 #END data_TH5_02218 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 44.4522 _cell_length_b 12.738 _cell_length_c 12.198 _cell_angle_alpha 90.0 _cell_angle_beta 83.3572 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.124351530 0.540375300 0.500561090 C2 C 0.212758790 0.437178470 0.360586640 C3 C 0.121030920 0.652507990 0.679929330 C4 C 0.129571690 0.744208550 0.731738880 C5 C 0.173942740 0.568501570 0.395367930 C6 C 0.148402710 0.817794550 0.672265840 C7 C 0.193927760 0.363591460 0.420055540 C8 C 0.158713380 0.799755420 0.560922360 C9 C 0.110644520 0.584724290 0.400993490 C10 C 0.164921380 0.392942620 0.467390110 C11 C 0.159202690 0.676561120 0.390492660 C12 C 0.150175780 0.709041220 0.510431180 C13 C 0.073593200 0.607177560 0.273954660 C14 C 0.131310230 0.635323240 0.570011150 C15 C 0.082859120 0.559060140 0.367754210 C16 C 0.155077900 0.494782420 0.454946680 C17 C 0.202603800 0.540196210 0.348385240 C18 C 0.120541480 0.706298780 0.248739160 C19 C 0.129509960 0.658440650 0.341409980 C20 C 0.092424860 0.680757840 0.214476820 C21 C 0.055113620 0.707354610 0.080753920 C22 C 0.034484810 0.626747730 0.145907080 C23 C 0.233054920 0.224775100 0.386965860 C24 C 0.253684940 0.305390420 0.321827710 C25 C 0.147499370 0.933459920 0.836197170 C26 C 0.126872670 0.852845100 0.901349870 N1 N 0.119853240 0.765358360 0.842322690 N2 N 0.156331880 0.907903780 0.727116580 N3 N 0.045817470 0.584145400 0.236901770 N4 N 0.082297830 0.726678560 0.121681860 N5 N 0.204958590 0.262003410 0.430111030 N6 N 0.241435780 0.404548470 0.314903640 O1 O 0.010114610 0.602699730 0.118998830 O2 O 0.047927140 0.750474360 -0.000422030 O3 O 0.240987000 0.135321610 0.399253140 O4 O 0.278805760 0.283103580 0.279858310 O5 O 0.155354700 1.013336940 0.877926610 O6 O 0.117545630 0.865553770 0.997363570 H1 H 0.109709410 0.483154790 0.546803830 H2 H 0.106444850 0.596047150 0.726711390 H3 H 0.173282980 0.857219140 0.515630050 H4 H 0.150523370 0.335374180 0.513268510 H5 H 0.173846470 0.733775540 0.344247620 H6 H 0.068110690 0.502203910 0.413212030 H7 H 0.217359630 0.596554670 0.302184750 H8 H 0.134948880 0.763359870 0.202111330 H9 H 0.191616440 0.207993780 0.472820910 H10 H 0.255291440 0.456821490 0.271731690 H11 H 0.095650430 0.779965620 0.077892130 H12 H 0.031973830 0.531153090 0.279006300 H13 H 0.106246910 0.712933360 0.886346930 H14 H 0.169919580 0.961762830 0.685243930 #END data_TH5_02219 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 28.982 _cell_length_b 11.9711 _cell_length_c 17.4186 _cell_angle_alpha 90.0 _cell_angle_beta 96.413 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.390675490 0.938127430 0.955715900 C2 C 0.418417000 1.274031300 0.885427160 C3 C 0.333506340 0.912449950 1.059462710 C4 C 0.288713950 0.928887410 1.080440140 C5 C 0.370448150 1.109874780 0.883704190 C6 C 0.254860220 0.981908440 1.029252150 C7 C 0.452271370 1.221010280 0.936612480 C8 C 0.265763880 1.018550420 0.957034420 C9 C 0.380581490 0.876259190 0.878907030 C10 C 0.445044360 1.111674670 0.961389350 C11 C 0.328022230 1.036255520 0.860981150 C12 C 0.310058310 1.001995370 0.936795080 C13 C 0.387862660 0.732180920 0.784755560 C14 C 0.343972930 0.948876450 0.988074990 C15 C 0.401119290 0.778316290 0.857828200 C16 C 0.404363170 1.056758640 0.934983510 C17 C 0.377299140 1.217773950 0.858961460 C18 C 0.333381090 0.884417680 0.755395840 C19 C 0.346667780 0.929377880 0.827624960 C20 C 0.354011490 0.785205170 0.733565300 C21 C 0.359928430 0.639169500 0.634125260 C22 C 0.397012150 0.581085870 0.690200980 C23 C 0.503305970 1.387730040 0.940770610 C24 C 0.466217460 1.445817130 0.884703890 C25 C 0.196320090 0.963815730 1.122074080 C26 C 0.233406690 0.905741190 1.178150980 N1 N 0.276341780 0.893810290 1.151675420 N2 N 0.210762630 0.996520860 1.052518350 N3 N 0.407462630 0.633648610 0.760629530 N4 N 0.341889050 0.736367130 0.661465200 N5 N 0.492643720 1.280120110 0.961453820 N6 N 0.427065200 1.382825360 0.862295790 O1 O 0.415571270 0.495547110 0.673505860 O2 O 0.347586960 0.602010270 0.570718720 O3 O 0.539163770 1.433413680 0.964826520 O4 O 0.471173190 1.539899250 0.862056570 O5 O 0.157369890 0.979520530 1.138059240 O6 O 0.225356080 0.873072170 1.240859140 H1 H 0.417000090 0.896901360 0.995517370 H2 H 0.359458050 0.871310640 1.099511930 H3 H 0.239303330 1.059504020 0.917835970 H4 H 0.471471630 1.071388350 1.001022390 H5 H 0.301699920 1.077488610 0.821179280 H6 H 0.427357510 0.736606160 0.897021880 H7 H 0.351313880 1.259573270 0.819343190 H8 H 0.307210710 0.924801950 0.715335360 H9 H 0.517409320 1.242916340 0.998424930 H10 H 0.402933990 1.422200590 0.825346020 H11 H 0.317490800 0.773699330 0.623876510 H12 H 0.431958680 0.594407350 0.796969830 H13 H 0.300424520 0.855404640 1.189257140 H14 H 0.185949790 1.034679580 1.016168280 #END data_TH5_02220 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.2288 _cell_length_b 20.089 _cell_length_c 29.8579 _cell_angle_alpha 90.0 _cell_angle_beta 58.5684 _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 0.065949750 0.477947260 0.401951890 C2 C 0.291159450 0.367969100 0.260103340 C3 C 0.167776720 0.558335390 0.434918910 C4 C 0.240496980 0.614018300 0.424678940 C5 C 0.191483000 0.467920810 0.306539800 C6 C 0.287572630 0.647994810 0.376857060 C7 C 0.244081420 0.333991750 0.307924390 C8 C 0.261980290 0.626322740 0.339224620 C9 C -0.029501180 0.505943690 0.392954680 C10 C 0.170237860 0.367368570 0.355297660 C11 C 0.153073890 0.540827380 0.313446720 C12 C 0.190132690 0.571318750 0.349650630 C13 C -0.226657930 0.529151820 0.412212660 C14 C 0.142970000 0.537281650 0.397559390 C15 C -0.150783900 0.500460350 0.426416190 C16 C 0.144322030 0.433882600 0.354447430 C17 C 0.264443360 0.435359860 0.259603210 C18 C -0.056586400 0.568441890 0.330721190 C19 C 0.017658970 0.539979620 0.345045420 C20 C -0.179583450 0.563124260 0.364389450 C21 C -0.380601920 0.588642990 0.382004420 C22 C -0.432169940 0.551425580 0.434391860 C23 C 0.344601820 0.229368830 0.262295910 C24 C 0.396183570 0.266591740 0.209909290 C25 C 0.390333590 0.728671320 0.402566870 C26 C 0.338771580 0.691448060 0.454952210 N1 N 0.268289950 0.637310730 0.460971790 N2 N 0.359483850 0.703127320 0.368334120 N3 N -0.349536570 0.525083090 0.444489430 N4 N -0.258345840 0.590890610 0.351847640 N5 N 0.273006650 0.266984370 0.306567850 N6 N 0.364194600 0.332801300 0.213931960 O1 O -0.537583620 0.545787860 0.464429020 O2 O -0.443053560 0.614021400 0.368401560 O3 O 0.365536820 0.171330540 0.264334880 O4 O 0.460104290 0.239567310 0.168303980 O5 O 0.453343720 0.776808840 0.392297110 O6 O 0.358833340 0.708569370 0.488324460 H1 H 0.029344990 0.451526550 0.439136180 H2 H 0.131780800 0.532388330 0.472063780 H3 H 0.298872970 0.652976770 0.302330160 H4 H 0.134256890 0.340606480 0.392102490 H5 H 0.189682360 0.567243490 0.276260340 H6 H -0.188132590 0.474268620 0.463525500 H7 H 0.301342390 0.461200860 0.222369940 H8 H -0.021053070 0.594846090 0.293789180 H9 H 0.239665320 0.241786150 0.340793520 H10 H 0.398853630 0.356677580 0.179091450 H11 H -0.225659130 0.615579740 0.317441990 H12 H -0.384837490 0.500699730 0.479150300 H13 H 0.234956070 0.613277590 0.495682210 H14 H 0.394128980 0.728170390 0.333979960 #END data_TH5_02221 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 37.5319 _cell_length_b 37.5319 _cell_length_c 10.8535 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.085221880 0.455705250 0.096362990 C2 C -0.154942380 0.546551910 0.119267050 C3 C -0.107806570 0.396000480 0.190071200 C4 C -0.133656640 0.369063580 0.189395090 C5 C -0.136699940 0.490768360 0.030229570 C6 C -0.162249280 0.370755460 0.106501880 C7 C -0.126349380 0.544861000 0.202157030 C8 C -0.165022330 0.399386480 0.024200980 C9 C -0.073270240 0.456032090 -0.038271740 C10 C -0.102826420 0.515885400 0.198791650 C11 C -0.138138870 0.458836940 -0.057048610 C12 C -0.139392800 0.425858810 0.025491630 C13 C -0.032144810 0.455373260 -0.208241030 C14 C -0.110748090 0.424163480 0.108532990 C15 C -0.038584020 0.454858660 -0.081084160 C16 C -0.108055730 0.489073870 0.113271240 C17 C -0.160043210 0.519269550 0.032919490 C18 C -0.095797920 0.458248120 -0.246956500 C19 C -0.101914430 0.457728370 -0.121315480 C20 C -0.060737010 0.457067640 -0.291134500 C21 C -0.019684860 0.456463610 -0.470212140 C22 C 0.011636710 0.454608790 -0.379405770 C23 C -0.143810590 0.602286720 0.297796970 C24 C -0.175135470 0.604137470 0.207000520 C25 C -0.187206870 0.314044350 0.185998910 C26 C -0.155886200 0.312192480 0.276811950 N1 N -0.131960320 0.340101360 0.269625810 N2 N -0.187348530 0.343378880 0.109052350 N3 N 0.002291880 0.454241610 -0.256260050 N4 N -0.053095550 0.457525290 -0.416836950 N5 N -0.122291950 0.572589980 0.286481120 N6 N -0.177678510 0.575867130 0.125905250 O1 O 0.042198720 0.453554910 -0.413891810 O2 O -0.015217400 0.456948630 -0.580349360 O3 O -0.138532690 0.625263050 0.373466470 O4 O -0.195957700 0.628653410 0.207034870 O5 O -0.210001380 0.291370860 0.182651940 O6 O -0.152588280 0.287978010 0.349133380 H1 H -0.062988990 0.454390680 0.160818390 H2 H -0.085777550 0.394436580 0.254609100 H3 H -0.187261890 0.400442650 -0.039592430 H4 H -0.080777100 0.514832860 0.263370570 H5 H -0.160372410 0.460154150 -0.121500680 H6 H -0.016261050 0.453543980 -0.017697600 H7 H -0.182260710 0.520836420 -0.030840440 H8 H -0.117742040 0.459557290 -0.311907060 H9 H -0.101763820 0.571738830 0.346923920 H10 H -0.198447990 0.577456420 0.066638100 H11 H -0.073470220 0.458742740 -0.477823630 H12 H 0.023212090 0.453016390 -0.197525670 H13 H -0.111467320 0.338517160 0.330034840 H14 H -0.208148690 0.344235640 0.049732720 #END data_TH5_02222 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.5556 _cell_length_b 41.6925 _cell_length_c 12.3788 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.647265760 0.121051330 0.763885300 C2 C 0.763571140 0.203763460 0.592318000 C3 C 0.653460680 0.066099200 0.664317260 C4 C 0.715587110 0.042580080 0.613642810 C5 C 0.789753830 0.155130370 0.693433550 C6 C 0.826196310 0.046515710 0.605762840 C7 C 0.652962900 0.199828750 0.600200650 C8 C 0.874794160 0.073974960 0.648545980 C9 C 0.701626600 0.123849990 0.873976360 C10 C 0.610750270 0.173334540 0.655133000 C11 C 0.851971990 0.128335510 0.749301250 C12 C 0.812880760 0.097069970 0.698424000 C13 C 0.714385170 0.125788020 1.067756650 C14 C 0.702071870 0.093126900 0.706320150 C15 C 0.652641090 0.122842050 0.973985110 C16 C 0.678945680 0.151188050 0.701328340 C17 C 0.832087540 0.181208680 0.639361020 C18 C 0.873971020 0.130720910 0.958218700 C19 C 0.812435550 0.127793950 0.866082720 C20 C 0.824992980 0.129725910 1.059877480 C21 C 0.843322160 0.131904090 1.259250280 C22 C 0.722155550 0.127591480 1.267881430 C23 C 0.620797320 0.249778720 0.496361780 C24 C 0.741966050 0.254087550 0.487717890 C25 C 0.845300110 -0.005398120 0.509835260 C26 C 0.724130850 -0.009708200 0.518459920 N1 N 0.670616580 0.014892970 0.569945410 N2 N 0.884881200 0.022516900 0.554678790 N3 N 0.669029110 0.124931820 1.170525000 N4 N 0.883292740 0.132561320 1.155261490 N5 N 0.587800370 0.222851590 0.552192190 N6 N 0.802062990 0.230475180 0.536930610 O1 O 0.677071540 0.126618270 1.353957590 O2 O 0.899184870 0.134518020 1.338135700 O3 O 0.559221310 0.268688430 0.456942410 O4 O 0.781339090 0.276584840 0.441085830 O5 O 0.901480230 -0.025111860 0.466760830 O6 O 0.679358990 -0.033011250 0.482561190 H1 H 0.561258840 0.117991980 0.770012550 H2 H 0.567899670 0.062819450 0.669993740 H3 H 0.960478890 0.076788930 0.642017080 H4 H 0.525006820 0.170512120 0.660765940 H5 H 0.937977740 0.131397170 0.743170210 H6 H 0.567076690 0.119802620 0.980976580 H7 H 0.917590680 0.184479540 0.632797080 H8 H 0.959651760 0.133778680 0.953011150 H9 H 0.507753530 0.220332770 0.557219700 H10 H 0.881764810 0.233637570 0.530566790 H11 H 0.963250970 0.135416250 1.150856550 H12 H 0.589238430 0.122103400 1.177498900 H13 H 0.590829290 0.011718170 0.575006900 H14 H 0.964844090 0.025024030 0.548370030 #END data_TH5_02223 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.0831 _cell_length_b 13.1789 _cell_length_c 20.2721 _cell_angle_alpha 90.0 _cell_angle_beta 121.578 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.835527680 0.995020640 0.984750090 C2 C 0.666491420 1.287872000 0.942386000 C3 C 0.992301760 0.947378890 1.127705390 C4 C 1.016416750 0.931443890 1.202897340 C5 C 0.690772710 1.113686190 0.983427480 C6 C 0.924909520 0.943147990 1.218796840 C7 C 0.757994650 1.276168000 0.926483810 C8 C 0.809192940 0.970802260 1.159521730 C9 C 0.729772860 0.923342150 0.937451410 C10 C 0.816083660 1.182474790 0.939213400 C11 C 0.666173140 1.016682820 1.014175020 C12 C 0.786171420 0.986385820 1.085474660 C13 C 0.615366430 0.792429700 0.845121160 C14 C 0.877843490 0.974658570 1.069546100 C15 C 0.718814890 0.852586930 0.883728460 C16 C 0.782443390 1.101961450 0.967498390 C17 C 0.632975400 1.205895180 0.971033490 C18 C 0.535700140 0.876013600 0.915536530 C19 C 0.638097630 0.935069560 0.953377260 C20 C 0.523855390 0.804138020 0.861016180 C21 C 0.401653020 0.669738250 0.766596270 C22 C 0.501897570 0.656914840 0.749181940 C23 C 0.737230130 1.455162190 0.883418240 C24 C 0.636998070 1.467986370 0.900845440 C25 C 1.063474320 0.899180870 1.357001610 C26 C 1.163719230 0.886367460 1.339585470 N1 N 1.130187370 0.903871080 1.263619770 N2 N 0.952926670 0.926545090 1.294420020 N3 N 0.599796740 0.720007230 0.790460880 N4 N 0.422524070 0.742690930 0.821249850 N5 N 0.788413780 1.359746040 0.898057080 N6 N 0.611152750 1.382415880 0.928855180 O1 O 0.494995570 0.595848760 0.702624080 O2 O 0.311246540 0.619343240 0.734556670 O3 O 0.768595510 1.523956090 0.858680690 O4 O 0.584867610 1.547467540 0.890636150 O5 O 1.080742380 0.886161400 1.421014610 O6 O 1.264508130 0.862682810 1.389090170 H1 H 0.906679590 0.985921760 0.972385500 H2 H 1.063775240 0.938116550 1.116010680 H3 H 0.738996230 0.979665320 1.172444360 H4 H 0.886808100 1.174218150 0.926716810 H5 H 0.595019500 1.025789270 1.026537210 H6 H 0.789128230 0.842920700 0.870998820 H7 H 0.562025480 1.215757020 0.983151180 H8 H 0.464333520 0.884475700 0.927415160 H9 H 0.854326640 1.352445450 0.886298710 H10 H 0.544916490 1.392020270 0.940069860 H11 H 0.355685480 0.750274480 0.832118750 H12 H 0.665118260 0.710689910 0.778366280 H13 H 1.197191070 0.895147800 1.253024600 H14 H 0.887767670 0.934713670 1.306786950 #END data_TH5_02224 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 27.8718 _cell_length_b 27.8718 _cell_length_c 19.1432 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.590688600 0.045117670 0.125809660 C2 C 0.537085720 -0.042467870 0.293812470 C3 C 0.528305120 0.080427870 0.038673350 C4 C 0.487823080 0.109416000 0.028545580 C5 C 0.551765130 0.033827070 0.239105710 C6 C 0.466571420 0.132804060 0.085513550 C7 C 0.558338640 -0.065856050 0.236846510 C8 C 0.485778630 0.127227280 0.152668980 C9 C 0.624920590 0.079619850 0.162805760 C10 C 0.576386970 -0.039103140 0.180720620 C11 C 0.551357800 0.088401820 0.231241860 C12 C 0.525738730 0.098549050 0.162199340 C13 C 0.698795060 0.121615360 0.184760040 C14 C 0.547029380 0.075119480 0.105128150 C15 C 0.672171250 0.088744880 0.145201600 C16 C 0.573055440 0.010396680 0.182035910 C17 C 0.533858860 0.007698700 0.294715530 C18 C 0.629648550 0.135541300 0.259200610 C19 C 0.603631280 0.103049070 0.219878500 C20 C 0.677544880 0.145001000 0.241730840 C21 C 0.752695590 0.189387040 0.267021790 C22 C 0.775974760 0.163767760 0.204614250 C23 C 0.544211630 -0.145593910 0.290578440 C24 C 0.520925580 -0.119972990 0.352980390 C25 C 0.404539570 0.169239120 0.009243110 C26 C 0.427817750 0.143615260 -0.053162240 N1 N 0.467517410 0.115976690 -0.037326990 N2 N 0.426349380 0.161281940 0.073027520 N3 N 0.746531430 0.132117470 0.169263010 N4 N 0.705367070 0.177417570 0.279625710 N5 N 0.560781680 -0.115811700 0.238150460 N6 N 0.519615820 -0.070505590 0.348503870 O1 O 0.817122640 0.170961600 0.187940600 O2 O 0.774446700 0.217930670 0.302332520 O3 O 0.547665040 -0.188730080 0.287897410 O4 O 0.504973430 -0.141763800 0.402284000 O5 O 0.369639490 0.194485920 0.002626450 O6 O 0.412308630 0.147509910 -0.111770060 H1 H 0.607213700 0.026930810 0.081514150 H2 H 0.544484660 0.062482040 -0.005778920 H3 H 0.469054280 0.145489240 0.196415300 H4 H 0.592769900 -0.057559750 0.136873700 H5 H 0.534832370 0.106585280 0.275540050 H6 H 0.688961430 0.070835040 0.101200750 H7 H 0.517340900 0.025452360 0.339067500 H8 H 0.613538850 0.153836990 0.303403770 H9 H 0.576033900 -0.133205710 0.197377040 H10 H 0.504169780 -0.054120460 0.390002040 H11 H 0.690510760 0.194585180 0.320909380 H12 H 0.762367720 0.115505380 0.128270880 H13 H 0.482467190 0.099308790 -0.078971650 H14 H 0.410609090 0.178397260 0.113657690 #END data_TH5_02225 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 21.422 _cell_length_b 21.422 _cell_length_c 24.6054 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.656911990 0.323619440 0.130487900 C2 C 0.598238010 0.204269460 -0.000691410 C3 C 0.766991350 0.374368910 0.123260990 C4 C 0.807478510 0.413341900 0.094118200 C5 C 0.617012510 0.305282230 0.038751180 C6 C 0.787207020 0.441931720 0.046006380 C7 C 0.618507080 0.175679400 0.047420400 C8 C 0.726427990 0.431576930 0.026986230 C9 C 0.600520650 0.366223240 0.139052290 C10 C 0.638130340 0.212289740 0.091412170 C11 C 0.619394800 0.376530360 0.041446260 C12 C 0.686774240 0.393042110 0.055999290 C13 C 0.518856910 0.418289020 0.188524870 C14 C 0.707081980 0.364401610 0.104198670 C15 C 0.570172890 0.377739800 0.187637630 C16 C 0.637319680 0.276640610 0.086949550 C17 C 0.597568720 0.269500990 -0.004863620 C18 C 0.529604140 0.434943700 0.091364330 C19 C 0.580210730 0.394863180 0.090853230 C20 C 0.498582390 0.446875550 0.140412860 C21 C 0.413462220 0.501886540 0.189156680 C22 C 0.435670710 0.470569460 0.241860980 C23 C 0.600090060 0.070218970 0.009019610 C24 C 0.577891200 0.101538540 -0.043687550 C25 C 0.889751140 0.493701280 0.033355330 C26 C 0.911959320 0.462378190 0.086057730 N1 N 0.868318020 0.424948430 0.111527090 N2 N 0.829050150 0.480330010 0.018327500 N3 N 0.486614800 0.431500320 0.236384680 N4 N 0.447338600 0.486874810 0.143183970 N5 N 0.618396620 0.110651190 0.049775590 N6 N 0.579127510 0.166033880 -0.043421600 O1 O 0.410171460 0.479674110 0.284890260 O2 O 0.369468100 0.537090100 0.188279330 O3 O 0.601325830 0.014190110 0.014173470 O4 O 0.560639860 0.071603030 -0.082447740 O5 O 0.923247050 0.527548310 0.007117350 O6 O 0.963959810 0.470123660 0.103725140 H1 H 0.672673440 0.301387500 0.167898040 H2 H 0.783145150 0.352464120 0.160459340 H3 H 0.711198830 0.453932830 -0.010304230 H4 H 0.653736360 0.189692480 0.128473550 H5 H 0.603632050 0.398757790 0.004034510 H6 H 0.585491730 0.355850220 0.225109610 H7 H 0.581788850 0.291167540 -0.042288760 H8 H 0.513533080 0.457311580 0.054348050 H9 H 0.632906620 0.089337110 0.084258510 H10 H 0.564368120 0.186012160 -0.078426550 H11 H 0.432158300 0.507865500 0.108769390 H12 H 0.500711680 0.411198240 0.271455410 H13 H 0.883625410 0.404619480 0.146199160 H14 H 0.815078560 0.501298420 -0.016483150 #END data_TH5_02226 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 49.7997 _cell_length_b 8.6176 _cell_length_c 10.7064 _cell_angle_alpha 90.0 _cell_angle_beta 57.1464 _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 0.086654390 0.700074610 0.272487330 C2 C 0.186240560 0.605517980 0.088155500 C3 C 0.071674040 0.835889410 0.101190430 C4 C 0.072030010 0.831350000 -0.030527890 C5 C 0.135755940 0.551084440 0.117343330 C6 C 0.085731180 0.704578800 -0.127272870 C7 C 0.172539530 0.732284870 0.184903530 C8 C 0.099091540 0.582217160 -0.092403000 C9 C 0.070465220 0.546078180 0.345262090 C10 C 0.140219490 0.768350680 0.248088450 C11 C 0.112011750 0.465456940 0.093439850 C12 C 0.098639900 0.587635130 0.037825150 C13 C 0.032890350 0.374804630 0.539661860 C14 C 0.084913390 0.714634030 0.134746470 C15 C 0.044985350 0.524561160 0.490014570 C16 C 0.122030260 0.678082690 0.214263440 C17 C 0.167636420 0.514676440 0.054489290 C18 C 0.072403570 0.270885540 0.296432670 C19 C 0.084191810 0.419076180 0.248344360 C20 C 0.046592700 0.248031780 0.442921420 C21 C 0.008500880 0.065558840 0.638768410 C22 C -0.006508710 0.204432370 0.744744990 C23 C 0.223935330 0.794306420 0.159371230 C24 C 0.238945260 0.655444940 0.053375270 C25 C 0.073101090 0.818976550 -0.302183670 C26 C 0.058094280 0.957855370 -0.196208800 N1 N 0.059020080 0.950490460 -0.069658740 N2 N 0.085561540 0.704919430 -0.257068610 N3 N 0.007252770 0.346699860 0.684426010 N4 N 0.033797160 0.101121060 0.497026510 N5 N 0.191937520 0.819455890 0.215267740 N6 N 0.218477550 0.573883590 0.027864460 O1 O -0.028759150 0.189430560 0.871667960 O2 O -0.001248520 -0.065135070 0.677393350 O3 O 0.239173740 0.875250320 0.191090350 O4 O 0.266689700 0.620711000 -0.003228070 O5 O 0.073875430 0.810879510 -0.416666530 O6 O 0.046368810 1.065471040 -0.222407440 H1 H 0.076001300 0.798647660 0.347714770 H2 H 0.061007610 0.934559030 0.175323270 H3 H 0.109638860 0.484622730 -0.168056460 H4 H 0.129846270 0.866736090 0.322843440 H5 H 0.122667040 0.366885590 0.018212010 H6 H 0.034205170 0.621909400 0.565797740 H7 H 0.178474960 0.416790570 -0.020534330 H8 H 0.082838050 0.171961320 0.222440610 H9 H 0.182377250 0.911354030 0.284944650 H10 H 0.228705660 0.482702680 -0.042198060 H11 H 0.043441900 0.008440330 0.428454140 H12 H -0.002889700 0.437110900 0.755577800 H13 H 0.049044920 1.042821410 -0.000902260 H14 H 0.095371030 0.614151960 -0.328029910 #END data_TH5_02227 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 12.4992 _cell_length_b 22.4317 _cell_length_c 21.3664 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.969637830 0.818772080 0.391329940 C2 C 0.889516400 0.743678260 0.211920370 C3 C 1.171427500 0.825240810 0.420623530 C4 C 1.273077730 0.847546830 0.405910710 C5 C 0.952727360 0.823469560 0.277414790 C6 C 1.287142990 0.883577840 0.352940470 C7 C 0.875447310 0.707647870 0.264889940 C8 C 1.199573600 0.897338940 0.314626730 C9 C 0.902752290 0.875785040 0.393505070 C10 C 0.900274700 0.729829490 0.324452010 C11 C 0.995667790 0.885454790 0.293296490 C12 C 1.099526740 0.875135180 0.329488520 C13 C 0.778283650 0.947082100 0.435576780 C14 C 1.085435700 0.839040020 0.382555210 C15 C 0.834014210 0.893114210 0.440851270 C16 C 0.938635410 0.787373680 0.330480040 C17 C 0.928425920 0.801929940 0.218455100 C18 C 0.862148830 0.965210510 0.334853960 C19 C 0.916839520 0.911880450 0.340438040 C20 C 0.792342520 0.983111290 0.382604990 C21 C 0.664712570 1.058291130 0.423495090 C22 C 0.649308770 1.018821660 0.481522380 C23 C 0.809609270 0.623718340 0.199859680 C24 C 0.825030930 0.663186840 0.141832190 C25 C 1.481224700 0.894017870 0.374525310 C26 C 1.465818130 0.854543310 0.432549410 N1 N 1.362417880 0.834991030 0.442692350 N2 N 1.389665190 0.904787060 0.340081360 N3 N 0.708053450 0.966634730 0.481932240 N4 N 0.735284620 1.036427520 0.379316670 N5 N 0.836544210 0.649986670 0.256199550 N6 N 0.863788840 0.719783950 0.153591060 O1 O 0.589910290 1.032712790 0.523620930 O2 O 0.618161900 1.105069350 0.417255830 O3 O 0.776264520 0.573334360 0.196136790 O4 O 0.804547080 0.645682830 0.089764440 O5 O 1.567510010 0.914048550 0.360300970 O6 O 1.539269700 0.841681220 0.466663540 H1 H 0.958698820 0.790754630 0.432517320 H2 H 1.161402470 0.797389590 0.461736920 H3 H 1.211326560 0.925268790 0.273729310 H4 H 0.889095970 0.701569710 0.365154250 H5 H 1.006603200 0.913468840 0.252106240 H6 H 0.822558000 0.865551700 0.482051190 H7 H 0.939021110 0.829454850 0.177148820 H8 H 0.872457790 0.993428610 0.294041330 H9 H 0.825961610 0.623441010 0.294017410 H10 H 0.873534070 0.745274870 0.114906330 H11 H 0.744615730 1.062919290 0.341344580 H12 H 0.697069930 0.941086990 0.520461900 H13 H 1.353507660 0.809020620 0.481093570 H14 H 1.401067950 0.930860650 0.301983980 #END data_TH5_02228 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.8436 _cell_length_b 7.4494 _cell_length_c 29.1699 _cell_angle_alpha 90.0 _cell_angle_beta 115.484 _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 0.846451820 0.469107940 0.863582250 C2 C 1.094528770 0.315234540 0.832733710 C3 C 0.681201760 0.559258060 0.786545090 C4 C 0.603330700 0.508998750 0.740114250 C5 C 0.936683930 0.257177410 0.834546700 C6 C 0.601822230 0.336631500 0.720514940 C7 C 1.096039840 0.487598060 0.852334530 C8 C 0.678184640 0.214345670 0.747325120 C9 C 0.842965450 0.320245910 0.898851420 C10 C 1.017204850 0.544679850 0.863067340 C11 C 0.843661440 0.150104990 0.827309600 C12 C 0.754760730 0.265057060 0.793121830 C13 C 0.838124700 0.190769070 0.973302980 C14 C 0.756270820 0.437734660 0.812757070 C15 C 0.841317750 0.342250270 0.945561720 C16 C 0.938196320 0.429854010 0.854181810 C17 C 1.014182340 0.199763210 0.823845360 C18 C 0.838310410 -0.002661790 0.906346350 C19 C 0.841457990 0.147566090 0.879217750 C20 C 0.836623290 0.018401740 0.953705740 C21 C 0.831551540 -0.123124540 1.029527650 C22 C 0.833199920 0.065696370 1.050996410 C23 C 1.258825550 0.555495080 0.851393740 C24 C 1.257165870 0.366680970 0.829917100 C25 C 0.444120100 0.402040810 0.644711560 C26 C 0.445776970 0.590867450 0.666179980 N1 N 0.525850970 0.626285750 0.712164410 N2 N 0.522929260 0.292388710 0.674197200 N3 N 0.836353850 0.205418870 1.020559100 N4 N 0.833449270 -0.128482850 0.982597050 N5 N 1.177448650 0.597965410 0.860582450 N6 N 1.174525940 0.264068980 0.822617320 O1 O 0.831826300 0.089307330 1.091635110 O2 O 0.828786730 -0.256820060 1.052276330 O3 O 1.326709310 0.658778320 0.859571280 O4 O 1.323660560 0.312665960 0.820195960 O5 O 0.378357310 0.353804160 0.604847470 O6 O 0.381399980 0.699955640 0.644199490 H1 H 0.847627520 0.603135620 0.878822790 H2 H 0.681663850 0.693015210 0.801383560 H3 H 0.676313290 0.081245600 0.731818020 H4 H 1.019100160 0.678377750 0.878230510 H5 H 0.842493170 0.016079370 0.812069350 H6 H 0.842457760 0.475086310 0.961074990 H7 H 1.013742300 0.066598160 0.808665810 H8 H 0.837127440 -0.136688380 0.891518990 H9 H 1.179586430 0.722815530 0.874726980 H10 H 1.174476700 0.139983860 0.808449240 H11 H 0.832328020 -0.253812330 0.968937790 H12 H 0.837413620 0.329033700 1.035206200 H13 H 0.525934590 0.751240090 0.725832500 H14 H 0.520826930 0.168393140 0.659561100 #END data_TH5_02229 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 44.8247 _cell_length_b 19.6279 _cell_length_c 14.5528 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.555926400 0.310315190 0.619031420 C2 C 0.630647420 0.446678860 0.645907110 C3 C 0.566938350 0.180134340 0.621876180 C4 C 0.578537360 0.124412950 0.670317670 C5 C 0.594370850 0.369046270 0.708134280 C6 C 0.590596500 0.133734820 0.758300110 C7 C 0.618587920 0.437359400 0.557925720 C8 C 0.591070090 0.198787980 0.797931740 C9 C 0.533349030 0.338942050 0.687634750 C10 C 0.594254780 0.393543870 0.545223560 C11 C 0.578244700 0.327568130 0.781861690 C12 C 0.579576600 0.253503540 0.749642150 C13 C 0.486047290 0.381110060 0.741109020 C14 C 0.567495100 0.244164550 0.661501420 C15 C 0.503868340 0.355184360 0.670149290 C16 C 0.582289950 0.359708540 0.619993580 C17 C 0.618386590 0.412194230 0.721282690 C18 C 0.527999400 0.373845120 0.846201900 C19 C 0.545430130 0.348283330 0.775775760 C20 C 0.498106710 0.390436590 0.829089680 C21 C 0.449913360 0.434330740 0.888329230 C22 C 0.436703070 0.424116240 0.791949340 C23 C 0.655412660 0.516957550 0.489668280 C24 C 0.668625330 0.527162010 0.586048450 C25 C 0.602551180 0.010737110 0.771493860 C26 C 0.589343000 0.000526400 0.675109380 N1 N 0.578529780 0.058817060 0.633554580 N2 N 0.601890490 0.076874560 0.803987690 N3 N 0.456207320 0.398294420 0.727182370 N4 N 0.479568650 0.416363740 0.897613300 N5 N 0.631490200 0.472688030 0.484926210 N6 N 0.654849400 0.490745780 0.655358920 O1 O 0.411062820 0.437805280 0.774528610 O2 O 0.435277350 0.456518040 0.951206980 O3 O 0.665349460 0.545764030 0.423071400 O4 O 0.689572210 0.564463370 0.599746850 O5 O 0.612759590 -0.035977290 0.815347900 O6 O 0.588549950 -0.054693740 0.638658030 H1 H 0.546549750 0.303068520 0.550618180 H2 H 0.557653190 0.172366630 0.553809930 H3 H 0.600456530 0.205452490 0.866078910 H4 H 0.585087210 0.386685450 0.476829190 H5 H 0.587622820 0.334818650 0.850272260 H6 H 0.494315200 0.348158700 0.602288350 H7 H 0.627888420 0.419768800 0.789104490 H8 H 0.537117120 0.381259910 0.914554020 H9 H 0.623020830 0.466474210 0.420981090 H10 H 0.663798490 0.497987300 0.718482160 H11 H 0.487963110 0.423375110 0.961502260 H12 H 0.447185860 0.391843680 0.664000720 H13 H 0.569898750 0.051293380 0.570071970 H14 H 0.610672950 0.082811850 0.867579150 #END data_TH5_02230 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.3051 _cell_length_b 21.6675 _cell_length_c 19.3683 _cell_angle_alpha 90.0 _cell_angle_beta 36.4428 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.362607880 0.785368660 0.649298110 C2 C 0.239697870 0.876410700 0.591301630 C3 C 0.342729240 0.838956330 0.787966570 C4 C 0.279805910 0.861662480 0.899530550 C5 C 0.227068260 0.815132310 0.706692800 C6 C 0.179629000 0.857374970 0.987090600 C7 C 0.339874300 0.880696660 0.503740010 C8 C 0.142270810 0.830378640 0.963177310 C9 C 0.327588960 0.718834680 0.675306000 C10 C 0.383694140 0.851946820 0.518057100 C11 C 0.177208790 0.777433980 0.811346040 C12 C 0.204888860 0.808088610 0.852829370 C13 C 0.340317750 0.608277350 0.656305190 C14 C 0.305246850 0.812382750 0.765111690 C15 C 0.383993330 0.666168840 0.622102870 C16 C 0.327425460 0.819427190 0.618974290 C17 C 0.183232160 0.843369160 0.693274710 C18 C 0.183538790 0.657588820 0.797303140 C19 C 0.227231250 0.714539160 0.763021440 C20 C 0.240142280 0.603989590 0.743859040 C21 C 0.248572800 0.489830240 0.728380890 C22 C 0.358311220 0.494527460 0.632466470 C23 C 0.357584010 0.944050610 0.380687170 C24 C 0.247841960 0.939360260 0.476613380 C25 C 0.148716810 0.907987680 1.129735000 C26 C 0.258456900 0.912688890 1.033813580 N1 N 0.313784790 0.888874660 0.927182590 N2 N 0.119728610 0.880570340 1.096798040 N3 N 0.393811440 0.553764560 0.605524990 N4 N 0.199756750 0.545458810 0.775127000 N5 N 0.393224240 0.914033300 0.403756140 N6 N 0.199170490 0.905726310 0.573369920 O1 O 0.409478880 0.449429700 0.584392850 O2 O 0.208314630 0.440818840 0.760228480 O3 O 0.408638200 0.972073110 0.291637410 O4 O 0.207465500 0.963481380 0.467488790 O5 O 0.092212710 0.927028310 1.226858160 O6 O 0.293381380 0.935652010 1.051017810 H1 H 0.440502940 0.788702570 0.581211680 H2 H 0.420160040 0.842500360 0.720805190 H3 H 0.064606510 0.827287900 1.031576400 H4 H 0.461299360 0.855548750 0.449744950 H5 H 0.099314390 0.774102400 0.879426930 H6 H 0.461599260 0.668979090 0.554238640 H7 H 0.105742560 0.840331410 0.760523630 H8 H 0.106051070 0.653760900 0.864990440 H9 H 0.465648820 0.917531410 0.339759460 H10 H 0.126911940 0.903037990 0.635840630 H11 H 0.127500980 0.541629350 0.838230110 H12 H 0.466237420 0.556128520 0.542166840 H13 H 0.385957550 0.892305980 0.864838480 H14 H 0.047219550 0.877803260 1.160918200 #END data_TH5_02231 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 13.6313 _cell_length_b 44.1134 _cell_length_c 10.8446 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.395131760 0.877536350 0.874622400 C2 C 0.398888560 0.952479940 0.620370510 C3 C 0.319935780 0.826697950 0.797797590 C4 C 0.323217060 0.802907650 0.712280600 C5 C 0.460974480 0.905067460 0.697264440 C6 C 0.394846280 0.802754460 0.619531920 C7 C 0.327261900 0.952633950 0.713120520 C8 C 0.463267000 0.826391800 0.612201000 C9 C 0.499647820 0.877254770 0.925693860 C10 C 0.322680910 0.928803710 0.798358640 C11 C 0.527697020 0.877253230 0.702970440 C12 C 0.459500500 0.849784120 0.696974100 C13 C 0.626322360 0.876891600 1.080112710 C14 C 0.387743020 0.849937280 0.789891940 C15 C 0.526629070 0.877150670 1.048628010 C16 C 0.389216940 0.905221310 0.790180390 C17 C 0.466013710 0.928495920 0.612758900 C18 C 0.669961910 0.876847520 0.863037560 C19 C 0.571407180 0.877102440 0.832777900 C20 C 0.697951910 0.876740550 0.987365270 C21 C 0.831875400 0.876355550 1.142193480 C22 C 0.753408280 0.876522120 1.243794310 C23 C 0.259926080 1.001516650 0.638217070 C24 C 0.338385630 1.001346580 0.536604630 C25 C 0.331667930 0.754274830 0.535168570 C26 C 0.253195970 0.754443950 0.636765330 N1 N 0.256624110 0.778936590 0.716094180 N2 N 0.395378180 0.778639920 0.536425960 N3 N 0.657489510 0.876776720 1.202563290 N4 N 0.796246730 0.876485290 1.022897220 N5 N 0.261989950 0.976946660 0.717222700 N6 N 0.400745590 0.976649710 0.537560390 O1 O 0.774611190 0.876436860 1.351876340 O2 O 0.918449120 0.876126050 1.165630880 O3 O 0.200858410 1.021770620 0.647797860 O4 O 0.344677200 1.021456850 0.461520260 O5 O 0.336840660 0.734193920 0.459818280 O6 O 0.192984460 0.734505520 0.646051440 H1 H 0.339434990 0.877656310 0.946741200 H2 H 0.264191900 0.826599580 0.869240410 H3 H 0.518416690 0.826056810 0.540044970 H4 H 0.266945880 0.929140850 0.869800370 H5 H 0.583391520 0.877135510 0.630848790 H6 H 0.471762730 0.877265940 1.121136050 H7 H 0.521177840 0.928595920 0.540608460 H8 H 0.725993800 0.876729390 0.791951830 H9 H 0.209858210 0.977372270 0.783694970 H10 H 0.452057790 0.976851450 0.470070940 H11 H 0.848812210 0.876372300 0.956945410 H12 H 0.606602560 0.876885710 1.270563270 H13 H 0.204460970 0.778737850 0.782545470 H14 H 0.446673030 0.778217770 0.468932140 #END data_TH5_02232 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 23.4443 _cell_length_b 23.4443 _cell_length_c 23.4443 _cell_angle_alpha 117.1285 _cell_angle_beta 117.1285 _cell_angle_gamma 117.1285 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.021613490 0.625771480 0.519866840 C2 C -0.174958630 0.637004770 0.444504690 C3 C 0.047816250 0.595535970 0.418002570 C4 C 0.090320270 0.637069160 0.400474240 C5 C -0.000054480 0.723419410 0.542434150 C6 C 0.146896360 0.740968110 0.456482190 C7 C -0.231533770 0.533107850 0.388499990 C8 C 0.161024300 0.803440350 0.530073900 C9 C 0.131489810 0.732547680 0.653820230 C10 C -0.171686540 0.524627360 0.409818280 C11 C 0.126318690 0.818058640 0.623521320 C12 C 0.118805350 0.761822380 0.546883250 C13 C 0.278208350 0.839707820 0.842096630 C14 C 0.062129110 0.657736880 0.490775940 C15 C 0.175936910 0.733718250 0.719152750 C16 C -0.056732550 0.619333800 0.486326150 C17 C -0.058473870 0.732535490 0.521890720 C18 C 0.289140920 0.941620830 0.831227320 C19 C 0.188166360 0.836634260 0.709930130 C20 C 0.334780260 0.943605290 0.898105060 C21 C 0.488667430 1.058926890 1.094794670 C22 C 0.426692920 0.945110870 1.033439710 C23 C -0.414461840 0.439179430 0.284954630 C24 C -0.352488760 0.552992180 0.346298060 C25 C 0.178571360 0.724507630 0.365994150 C26 C 0.116586000 0.610685230 0.304632220 N1 N 0.078186040 0.577763810 0.328026420 N2 N 0.187779710 0.779028770 0.436519290 N3 N 0.326685970 0.845763210 0.912085450 N4 N 0.436271630 1.047027440 1.020581940 N5 N -0.347440820 0.440291640 0.312214670 N6 N -0.237844130 0.641557170 0.420711030 O1 O 0.463303160 0.943271070 1.087996020 O2 O 0.576920230 1.151911260 1.200465970 O3 O -0.514690910 0.355037960 0.217761160 O4 O -0.401090700 0.563666270 0.330200540 O5 O 0.216326930 0.763060290 0.353061710 O6 O 0.102688520 0.554401700 0.240567300 H1 H -0.022380200 0.544982070 0.476316660 H2 H 0.004153280 0.515013700 0.374233660 H3 H 0.204947670 0.883772120 0.573011700 H4 H -0.216289040 0.443800250 0.366010210 H5 H 0.170304870 0.898844520 0.667067820 H6 H 0.132819180 0.653783010 0.676662560 H7 H -0.015482460 0.812567530 0.564797680 H8 H 0.333607800 1.022541360 0.875450250 H9 H -0.389450970 0.364694630 0.271128130 H10 H -0.198146340 0.716012940 0.460504110 H11 H 0.478099720 1.122766220 1.062275530 H12 H 0.286800530 0.771443320 0.872887150 H13 H 0.037501310 0.502588000 0.286968290 H14 H 0.228818050 0.853917380 0.476361450 #END data_TH5_02233 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 32.1511 _cell_length_b 15.0958 _cell_length_c 12.4266 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.852480740 0.503754710 0.845815680 C2 C 0.966238340 0.446016980 0.677045570 C3 C 0.831923990 0.399585720 1.004014790 C4 C 0.842426290 0.363746920 1.104420330 C5 C 0.928236660 0.503861440 0.828257520 C6 C 0.879931310 0.387565630 1.154143460 C7 C 0.928733840 0.422201050 0.627320350 C8 C 0.906973750 0.447245740 1.103511670 C9 C 0.855741020 0.603155540 0.867715120 C10 C 0.890782390 0.439434030 0.678655500 C11 C 0.921892250 0.547836280 0.937837850 C12 C 0.896367180 0.482300600 1.004417940 C13 C 0.834152640 0.755719530 0.869094320 C14 C 0.858793960 0.458440180 0.954605960 C15 C 0.826283340 0.666879480 0.843536550 C16 C 0.890664340 0.480000590 0.778443830 C17 C 0.965832360 0.487093610 0.778158970 C18 C 0.901333400 0.714544010 0.943022720 C19 C 0.893314500 0.627018370 0.917524620 C20 C 0.871658600 0.779539730 0.918810360 C21 C 0.851159400 0.937910220 0.922570210 C22 C 0.810073850 0.911816630 0.868104890 C23 C 0.966149770 0.361479000 0.469115170 C24 C 1.007235240 0.387561360 0.523592300 C25 C 0.864820910 0.291051860 1.310881000 C26 C 0.823737110 0.264953990 1.256407050 N1 N 0.816469220 0.304154250 1.157688210 N2 N 0.889121750 0.350292730 1.254008210 N3 N 0.805523600 0.822547340 0.846480990 N4 N 0.878179070 0.868690920 0.942784750 N5 N 0.930607150 0.381477840 0.526733590 N6 N 1.003258150 0.427619470 0.623053410 O1 O 0.783756620 0.965873230 0.845985740 O2 O 0.859067650 1.013702950 0.945843760 O3 O 0.965223530 0.326020580 0.382071200 O4 O 1.040538530 0.373823080 0.481941070 O5 O 0.874962180 0.261582760 1.397298190 O6 O 0.799651950 0.213734780 1.297434860 H1 H 0.823318380 0.485234340 0.807149710 H2 H 0.802815030 0.380713780 0.966214790 H3 H 0.935931420 0.465246100 1.142691700 H4 H 0.861924980 0.420728610 0.639467760 H5 H 0.951056300 0.566354700 0.976496680 H6 H 0.797150030 0.649142270 0.805056940 H7 H 0.995040340 0.505266970 0.815953010 H8 H 0.930267930 0.733685670 0.981513070 H9 H 0.903775370 0.363900550 0.489822790 H10 H 1.030593020 0.444432990 0.657964000 H11 H 0.905119200 0.886903010 0.978700040 H12 H 0.778297310 0.806357840 0.810580830 H13 H 0.789279930 0.286315800 1.122766800 H14 H 0.916097140 0.366861980 1.290906910 #END data_TH5_02234 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.9507 _cell_length_b 19.7881 _cell_length_c 33.1723 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.060096660 0.506234100 0.643406980 C2 C 0.172769900 0.671931920 0.717068770 C3 C -0.118477900 0.441807080 0.666652250 C4 C -0.232812360 0.444628390 0.675863120 C5 C 0.049509060 0.622641450 0.667857930 C6 C -0.290791660 0.505997260 0.672806340 C7 C 0.230751830 0.610564650 0.720124730 C8 C -0.234496550 0.564609220 0.660536730 C9 C 0.062429260 0.535789270 0.600840430 C10 C 0.197646560 0.554965130 0.696842890 C11 C -0.047205500 0.619811040 0.637750010 C12 C -0.121647030 0.561375190 0.651505230 C13 C 0.108425580 0.541842650 0.530337700 C14 C -0.063563450 0.499895090 0.654566750 C15 C 0.114223280 0.508101590 0.567416450 C16 C 0.107593920 0.561162690 0.670920070 C17 C 0.081621090 0.677767180 0.690727030 C18 C -0.001783530 0.630905750 0.561300100 C19 C 0.004348720 0.597270500 0.597778200 C20 C 0.050453430 0.603213630 0.527281210 C21 C 0.095140340 0.612321500 0.454465610 C22 C 0.158649770 0.545093440 0.457814190 C23 C 0.360536670 0.658504870 0.770986960 C24 C 0.297012480 0.725729440 0.767642010 C25 C -0.467955680 0.451905740 0.694626880 C26 C -0.404439320 0.384679630 0.697978540 N1 N -0.292146750 0.387590130 0.688189240 N2 N -0.404460590 0.506469880 0.682268620 N3 N 0.159132680 0.516152250 0.495725830 N4 N 0.046835410 0.635038450 0.489805400 N5 N 0.320912780 0.607039220 0.746715630 N6 N 0.208600490 0.725917460 0.740793230 O1 O 0.204703640 0.519642330 0.429202420 O2 O 0.088267190 0.642872350 0.423062710 O3 O 0.439454160 0.651508660 0.793318030 O4 O 0.322997270 0.774737270 0.787189850 O5 O -0.566418260 0.456369470 0.702311940 O6 O -0.449981460 0.333136200 0.708460000 H1 H 0.105182350 0.458516350 0.645784060 H2 H -0.074375380 0.394046030 0.669115300 H3 H -0.280157770 0.611860550 0.658269400 H4 H 0.243096390 0.507686600 0.699436300 H5 H -0.092285150 0.667531140 0.635374890 H6 H 0.159312160 0.460621300 0.569457960 H7 H 0.037307520 0.725500770 0.688586820 H8 H -0.046446990 0.678441800 0.558609730 H9 H 0.363602050 0.563051090 0.749246680 H10 H 0.167541920 0.770558580 0.738912680 H11 H 0.005272380 0.679394630 0.487130380 H12 H 0.201308660 0.471876530 0.497466460 H13 H -0.251395790 0.342909240 0.690543740 H14 H -0.447451120 0.550419620 0.680203960 #END data_TH5_02235 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.7156 _cell_length_b 37.3265 _cell_length_c 11.0082 _cell_angle_alpha 90.0 _cell_angle_beta 108.2349 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.914559540 0.313452390 0.718337530 C2 C 0.996620920 0.417897730 0.590014370 C3 C 0.950551850 0.305487910 0.961221950 C4 C 0.910558850 0.315936380 1.067751420 C5 C 0.849426420 0.375810020 0.659622490 C6 C 0.804509600 0.342373140 1.055137790 C7 C 1.102667630 0.391461130 0.602623100 C8 C 0.738345930 0.358389800 0.935982730 C9 C 0.768262740 0.303259830 0.622717930 C10 C 1.081578590 0.356994610 0.644042380 C11 C 0.718293170 0.362379650 0.694992290 C12 C 0.778467470 0.347919510 0.831339250 C13 C 0.595148920 0.266704690 0.468479840 C14 C 0.884706320 0.321434440 0.843975160 C15 C 0.735469930 0.271917070 0.552562660 C16 C 0.955666170 0.349325800 0.672257110 C17 C 0.869368110 0.409896550 0.618808340 C18 C 0.523265940 0.324818910 0.527310490 C19 C 0.662022390 0.329744870 0.610077360 C20 C 0.489102100 0.293142210 0.455858840 C21 C 0.305695300 0.256698110 0.296296660 C22 C 0.421866500 0.227737480 0.310119020 C23 C 1.259342550 0.433605000 0.531434770 C24 C 1.143176940 0.462566640 0.517633490 C25 C 0.826226270 0.337950780 1.285219630 C26 C 0.942407530 0.308992350 1.299039360 N1 N 0.973528120 0.300728600 1.188079790 N2 N 0.768098490 0.351940580 1.163646790 N3 N 0.556381930 0.235615210 0.395543470 N4 N 0.350954880 0.286829360 0.371091200 N5 N 1.227565450 0.400604460 0.572937410 N6 N 1.022133510 0.451814800 0.548501700 O1 O 0.396616550 0.200104920 0.250234390 O2 O 0.183656040 0.253190130 0.224913910 O3 O 1.370327710 0.439462150 0.507525580 O4 O 1.157388970 0.492553670 0.482241420 O5 O 0.788915410 0.347674150 1.374723060 O6 O 1.001902310 0.294591980 1.400059310 H1 H 0.997021430 0.292896330 0.728142860 H2 H 1.032761220 0.284996840 0.972015370 H3 H 0.656374350 0.378829710 0.927250200 H4 H 1.164350700 0.336724060 0.653486440 H5 H 0.635837370 0.382937520 0.685182880 H6 H 0.816765400 0.251283100 0.561622670 H7 H 0.787950980 0.430555140 0.608721310 H8 H 0.440378340 0.345116380 0.516829180 H9 H 1.305115990 0.381791800 0.581576370 H10 H 0.946527830 0.471184350 0.538940150 H11 H 0.273225870 0.305677540 0.360959320 H12 H 0.631818220 0.216282520 0.403628200 H13 H 1.050297370 0.281605110 1.198676030 H14 H 0.691692990 0.370995630 1.156024140 #END data_TH5_02236 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 31.9007 _cell_length_b 31.9007 _cell_length_c 12.9272 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.363643470 -0.118975080 0.157334990 C2 C 0.456040330 -0.059560200 -0.036125900 C3 C 0.383513860 -0.132496240 0.349739560 C4 C 0.395735490 -0.115565430 0.445102560 C5 C 0.402715580 -0.057990070 0.095376430 C6 C 0.401238680 -0.072176880 0.455616180 C7 C 0.450536430 -0.102948080 -0.046642770 C8 C 0.394527260 -0.045674020 0.370777210 C9 C 0.323776840 -0.094105790 0.134146830 C10 C 0.420891720 -0.123893920 0.014398260 C11 C 0.373828620 -0.038675110 0.176791460 C12 C 0.382471420 -0.062646220 0.276936600 C13 C 0.251687670 -0.083042800 0.086896440 C14 C 0.376957460 -0.106113120 0.266404560 C15 C 0.285285850 -0.110318040 0.105466790 C16 C 0.397202390 -0.101456540 0.084842520 C17 C 0.431904930 -0.037070630 0.035441700 C18 C 0.296298390 -0.023496310 0.126493150 C19 C 0.329290150 -0.050638580 0.144675560 C20 C 0.257191260 -0.039654240 0.097402720 C21 C 0.183140780 -0.026220580 0.049202350 C22 C 0.177112260 -0.073750820 0.037689540 C23 C 0.505238670 -0.106595750 -0.182702120 C24 C 0.511270800 -0.059065970 -0.171174430 C25 C 0.420864520 -0.079890820 0.640298100 C26 C 0.414839230 -0.127421660 0.628778440 N1 N 0.402759390 -0.140749040 0.531530530 N2 N 0.413420600 -0.056699740 0.551896970 N3 N 0.212249720 -0.097737520 0.057811400 N4 N 0.222911540 -0.013687190 0.078159850 N5 N 0.475223770 -0.124060880 -0.118798830 N6 N 0.485882960 -0.040012290 -0.098432880 O1 O 0.143915920 -0.088857520 0.012779370 O2 O 0.154965070 -0.001730110 0.033901560 O3 O 0.525417920 -0.127045090 -0.243486510 O4 O 0.536479090 -0.039917790 -0.222345410 O5 O 0.431381360 -0.064132390 0.721139500 O6 O 0.420340340 -0.151263390 0.700019590 H1 H 0.359364630 -0.152712710 0.149157120 H2 H 0.379338900 -0.166127090 0.342424230 H3 H 0.398874650 -0.012130530 0.379738680 H4 H 0.416877810 -0.157488330 0.005653700 H5 H 0.378109630 -0.004937510 0.184962890 H6 H 0.280693570 -0.143854840 0.097116180 H7 H 0.436410020 -0.003490230 0.042973570 H8 H 0.300227180 0.010142020 0.134407110 H9 H 0.471600740 -0.155402680 -0.127266830 H10 H 0.490211020 -0.008690660 -0.091705210 H11 H 0.226407370 0.017718130 0.085438400 H12 H 0.207798450 -0.128996600 0.049903650 H13 H 0.398916030 -0.172144770 0.525118590 H14 H 0.417520660 -0.025430680 0.560673980 #END data_TH5_02237 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.5666 _cell_length_b 42.8639 _cell_length_c 12.1548 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.352789140 0.124382410 0.755758400 C2 C 0.214463570 0.046379990 0.584478150 C3 C 0.361125690 0.177471220 0.652183020 C4 C 0.305448280 0.201572380 0.599717930 C5 C 0.201620620 0.094480610 0.685544320 C6 C 0.194227260 0.200346170 0.591984640 C7 C 0.325683410 0.047605320 0.592214200 C8 C 0.138567800 0.175017140 0.636705220 C9 C 0.298133120 0.123319460 0.868046900 C10 C 0.374928900 0.072473640 0.647048140 C11 C 0.146950450 0.122112620 0.741445830 C12 C 0.194144960 0.151329550 0.688342650 C13 C 0.285311470 0.122384540 1.065475260 C14 C 0.305566860 0.152558300 0.696091870 C15 C 0.347393490 0.123469820 0.969790850 C16 C 0.313041590 0.095708640 0.693292190 C17 C 0.152367680 0.070021200 0.631569570 C18 C 0.124838320 0.121012650 0.954318100 C19 C 0.186710920 0.122089870 0.860300280 C20 C 0.174091220 0.121156110 1.057742870 C21 C 0.155669370 0.120138640 1.260882660 C22 C 0.277506560 0.121483170 1.269353080 C23 C 0.344126200 -0.001922390 0.488419920 C24 C 0.222287890 -0.003263270 0.479936410 C25 C 0.188902530 0.250806860 0.492253220 C26 C 0.310741660 0.252148840 0.500717090 N1 N 0.357554570 0.227205050 0.554061660 N2 N 0.142104730 0.224829610 0.539079150 N3 N 0.330922540 0.122482760 1.170039870 N4 N 0.115472210 0.120101930 1.155060750 N5 N 0.384312000 0.023586480 0.544162360 N6 N 0.168864250 0.021211340 0.529184960 O1 O 0.322843310 0.121645930 1.356914920 O2 O 0.099502280 0.119186850 1.341387470 O3 O 0.400302260 -0.021840600 0.448955340 O4 O 0.176957620 -0.024296450 0.433392440 O5 O 0.138143770 0.271103540 0.447671850 O6 O 0.361492530 0.273562010 0.463177380 H1 H 0.439271550 0.125335000 0.761771630 H2 H 0.447222110 0.178646540 0.657728990 H3 H 0.052471110 0.174293480 0.630272800 H4 H 0.461084490 0.073201140 0.652567750 H5 H 0.060468580 0.121157740 0.735428830 H6 H 0.433431690 0.124416430 0.976685490 H7 H 0.066329420 0.068850200 0.625119440 H8 H 0.038683080 0.120056940 0.949240990 H9 H 0.464712030 0.024152330 0.549084430 H10 H 0.088632730 0.020009000 0.522927240 H11 H 0.035071720 0.119210200 1.150785930 H12 H 0.411154420 0.123361270 1.176932050 H13 H 0.437871830 0.228413090 0.558992550 H14 H 0.061788780 0.224268870 0.532851750 #END data_TH5_02238 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.2336 _cell_length_b 20.8993 _cell_length_c 24.7018 _cell_angle_alpha 90.0 _cell_angle_beta 106.2919 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.206435580 0.561825830 0.197476090 C2 C 0.460008860 0.491703720 0.121680650 C3 C 0.268424930 0.649762650 0.274633250 C4 C 0.312105160 0.711416690 0.288806460 C5 C 0.324859830 0.570630090 0.132838230 C6 C 0.339647170 0.749963610 0.248074140 C7 C 0.432464940 0.453155710 0.162411030 C8 C 0.323541090 0.726896080 0.193126680 C9 C 0.104307820 0.575178140 0.146613570 C10 C 0.350521150 0.473641290 0.188444190 C11 C 0.257408810 0.633164580 0.122091840 C12 C 0.280392630 0.665987650 0.179498070 C13 C -0.090103190 0.570060020 0.089216100 C14 C 0.252798680 0.627371560 0.220303730 C15 C -0.005846240 0.553366260 0.138527340 C16 C 0.297267920 0.532013230 0.173643260 C17 C 0.405637430 0.550778640 0.106938030 C18 C 0.049266720 0.630493480 0.057017730 C19 C 0.131899880 0.613792810 0.105806370 C20 C -0.062560550 0.608603000 0.048481900 C21 C -0.261665740 0.605137500 -0.012584600 C22 C -0.291836600 0.562913400 0.032037070 C23 C 0.570467190 0.369988900 0.152807120 C24 C 0.600648570 0.412219940 0.108191710 C25 C 0.402100290 0.838392290 0.316783620 C26 C 0.371937540 0.796163590 0.361405480 N1 N 0.329520320 0.736303810 0.342935900 N2 N 0.382875010 0.810974200 0.264032480 N3 N -0.202416920 0.549365340 0.078976760 N4 N -0.149061430 0.624026920 0.000067490 N5 N 0.488670220 0.394758570 0.175772750 N6 N 0.542019230 0.469428450 0.096869030 O1 O -0.387161230 0.543132010 0.026210180 O2 O -0.331858690 0.620542610 -0.055581240 O3 O 0.615410150 0.318812570 0.166618840 O4 O 0.670746290 0.396231210 0.084838200 O5 O 0.439940480 0.891730350 0.327373630 O6 O 0.384658990 0.814316880 0.409173170 H1 H 0.185020280 0.531851410 0.229147650 H2 H 0.247373920 0.620310720 0.306479340 H3 H 0.345136880 0.757122060 0.161911710 H4 H 0.329824680 0.443438310 0.219923960 H5 H 0.278829500 0.663135250 0.090419460 H6 H -0.028062390 0.523505980 0.169796040 H7 H 0.427578850 0.580254240 0.075354640 H8 H 0.069693340 0.660305470 0.025220570 H9 H 0.469670380 0.366398330 0.205109710 H10 H 0.562805940 0.496744740 0.067383450 H11 H -0.130462210 0.651828560 -0.029727090 H12 H -0.223593120 0.521494010 0.108010190 H13 H 0.310040670 0.709021120 0.372806550 H14 H 0.403161160 0.839366740 0.235073780 #END data_TH5_02239 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 11.4613 _cell_length_b 12.8347 _cell_length_c 19.5448 _cell_angle_alpha 90.0 _cell_angle_beta 74.1711 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.464622480 0.151361210 0.009905750 C2 C 0.254042620 0.334784500 0.184648310 C3 C 0.388966890 0.140777180 -0.103943850 C4 C 0.360139350 0.194015040 -0.159774610 C5 C 0.397742640 0.316838800 0.069819150 C6 C 0.372233510 0.302632280 -0.164887750 C7 C 0.241951040 0.226168310 0.189763170 C8 C 0.413164120 0.358125320 -0.114174390 C9 C 0.594346490 0.188213570 0.002382660 C10 C 0.308348860 0.162702830 0.134424100 C11 C 0.487004580 0.352381180 0.000443750 C12 C 0.441411540 0.304967070 -0.059241720 C13 C 0.807196170 0.172508510 -0.006750240 C14 C 0.429297860 0.196153270 -0.054120180 C15 C 0.693821310 0.126112640 0.000410270 C16 C 0.385627200 0.208026340 0.074942310 C17 C 0.332547040 0.380053760 0.124189660 C18 C 0.718021330 0.343458460 -0.009813390 C19 C 0.606462410 0.297027550 -0.002737110 C20 C 0.819289620 0.281125560 -0.011858370 C21 C 1.039255670 0.270020090 -0.021519650 C22 C 1.026006890 0.151034980 -0.015921330 C23 C 0.093281550 0.239581980 0.308373840 C24 C 0.106519050 0.358568870 0.302767810 C25 C 0.301477400 0.305514700 -0.274021240 C26 C 0.288219520 0.186529490 -0.268416650 N1 N 0.319095680 0.141978320 -0.211389460 N2 N 0.342521340 0.352384610 -0.221293940 N3 N 0.910346150 0.113533730 -0.009023760 N4 N 0.933771790 0.323941760 -0.018916250 N5 N 0.162820330 0.184499970 0.250866280 N6 N 0.186251250 0.394903380 0.240961020 O1 O 1.111077810 0.094745500 -0.017474910 O2 O 1.135367870 0.312856560 -0.027749930 O3 O 0.026629570 0.197695280 0.359587990 O4 O 0.050884650 0.415813880 0.349307270 O5 O 0.277512840 0.354132930 -0.321306430 O6 O 0.253197470 0.136017780 -0.311028330 H1 H 0.455217840 0.066903720 0.013883530 H2 H 0.379290100 0.056685360 -0.100473320 H3 H 0.422205180 0.442196410 -0.118618490 H4 H 0.298323430 0.078704900 0.138911520 H5 H 0.496403510 0.436839440 -0.003528650 H6 H 0.685439470 0.041958280 0.004322530 H7 H 0.341249160 0.464218010 0.120760830 H8 H 0.728362140 0.427467460 -0.013808540 H9 H 0.153142000 0.106183450 0.255321080 H10 H 0.194030180 0.473458520 0.238025490 H11 H 0.943917110 0.402272770 -0.022669030 H12 H 0.903021800 0.034993470 -0.005390090 H13 H 0.309885960 0.063529360 -0.208391260 H14 H 0.350791740 0.430805980 -0.225685950 #END data_TH5_02240 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.544 _cell_length_b 43.0491 _cell_length_c 12.2596 _cell_angle_alpha 90.0 _cell_angle_beta 88.086 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.045057500 0.646338560 0.902893270 C2 C 0.054397610 0.683648570 0.576934980 C3 C -0.021373110 0.684674910 1.063260000 C4 C -0.139768810 0.705856460 1.112911540 C5 C -0.098402300 0.665659890 0.740313470 C6 C -0.303005920 0.712013820 1.065984110 C7 C 0.217633870 0.677490320 0.623859560 C8 C -0.348015510 0.696996840 0.969354560 C9 C -0.070970300 0.617407340 0.893701220 C10 C 0.222368620 0.665335390 0.729750890 C11 C -0.257047220 0.657734140 0.816042410 C12 C -0.230380630 0.676125990 0.920887170 C13 C -0.150949610 0.563522060 0.911961450 C14 C -0.066849980 0.669957030 0.967900660 C15 C -0.028994360 0.587614330 0.926222470 C16 C 0.065128880 0.659491190 0.787324120 C17 C -0.104282060 0.677657980 0.635849370 C18 C -0.355627780 0.599934170 0.832308810 C19 C -0.234500420 0.623575430 0.846685200 C20 C -0.314181190 0.569678720 0.865027310 C21 C -0.404268830 0.514424680 0.881664390 C22 C -0.225452970 0.507680120 0.933075120 C23 C 0.382777280 0.695738100 0.457638310 C24 C 0.203956110 0.702487000 0.406237240 C25 C -0.385785600 0.749313400 1.213244320 C26 C -0.206959350 0.742570070 1.264646690 N1 N -0.100478280 0.721325200 1.209054530 N2 N -0.416689310 0.733253390 1.118149260 N3 N -0.115278670 0.533084810 0.943311220 N4 N -0.431480120 0.545011050 0.852388800 N5 N 0.372167720 0.683804980 0.562294350 N6 N 0.055957630 0.695731730 0.471391500 O1 O -0.184946080 0.481933400 0.962280770 O2 O -0.512747090 0.494298070 0.868057270 O3 O 0.522239760 0.700579220 0.409485370 O4 O 0.194437710 0.712954380 0.315266190 O5 O -0.491221410 0.767409240 1.253545500 O6 O -0.163400490 0.755050180 1.347767070 H1 H 0.171988020 0.641550590 0.939379970 H2 H 0.104652220 0.680072920 1.100256310 H3 H -0.474712010 0.701929170 0.933694960 H4 H 0.349435340 0.660652130 0.765324310 H5 H -0.383970920 0.662522690 0.779548080 H6 H 0.096997430 0.582600310 0.962638900 H7 H -0.229941990 0.682506770 0.598769310 H8 H -0.482353340 0.604452010 0.796059270 H9 H 0.491056510 0.679475620 0.595097120 H10 H -0.060911970 0.700298710 0.436426510 H11 H -0.549888060 0.549099990 0.818622300 H12 H 0.002072760 0.528281290 0.977317650 H13 H 0.016929400 0.717120260 1.243894740 H14 H -0.535048050 0.737938820 1.085221990 #END data_TH5_02241 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.2365 _cell_length_b 24.1088 _cell_length_c 22.3527 _cell_angle_alpha 90.0 _cell_angle_beta 146.9317 _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 0.416887710 1.269875300 0.406982890 C2 C 0.197252490 1.223712420 0.379268720 C3 C 0.323374900 1.275734950 0.226851060 C4 C 0.239938140 1.300191600 0.123501250 C5 C 0.268884890 1.289344150 0.364254460 C6 C 0.165606520 1.340765760 0.087410040 C7 C 0.271585930 1.183138860 0.415363380 C8 C 0.174631560 1.356924410 0.154629340 C9 C 0.480974490 1.320670530 0.481911880 C10 C 0.344944080 1.195904730 0.425873110 C11 C 0.279320580 1.344966210 0.340188780 C12 C 0.257221060 1.332572420 0.256511510 C13 C 0.644291400 1.378056340 0.636068370 C14 C 0.331688580 1.291925720 0.292668830 C15 C 0.599110210 1.328831140 0.576382670 C16 C 0.343350790 1.248696960 0.400411800 C17 C 0.196197760 1.277096430 0.353646700 C18 C 0.450373430 1.410018770 0.504171590 C19 C 0.406509180 1.361317440 0.445758150 C20 C 0.569961410 1.418628910 0.599982300 C21 C 0.734822630 1.479681670 0.757184970 C22 C 0.816248160 1.435235260 0.796717830 C23 C 0.201245700 1.113591200 0.432552580 C24 C 0.119807500 1.158037060 0.393002060 C25 C 0.067530430 1.351172820 -0.088667020 C26 C 0.148951920 1.306722140 -0.049133900 N1 N 0.227884620 1.285382750 0.053934490 N2 N 0.083892620 1.363979660 -0.015980390 N3 N 0.762652770 1.388365630 0.731808480 N4 N 0.618664310 1.466959860 0.661906390 N5 N 0.269757280 1.130590410 0.439935010 N6 N 0.125770950 1.209188070 0.370024230 O1 O 0.919706310 1.441130520 0.878811730 O2 O 0.770443130 1.522609500 0.806332780 O3 O 0.204670790 1.067161260 0.455427180 O4 O 0.055374160 1.148634370 0.382913030 O5 O -0.005440940 1.373175830 -0.177141420 O6 O 0.143808070 1.291687510 -0.104676430 H1 H 0.474686110 1.238325350 0.435048090 H2 H 0.380495860 1.244365430 0.254012420 H3 H 0.116667030 1.388370190 0.125910680 H4 H 0.402153350 1.164193430 0.453879850 H5 H 0.221519630 1.376513350 0.312125090 H6 H 0.657402010 1.297687500 0.605027120 H7 H 0.138328500 1.308203370 0.325779120 H8 H 0.393585810 1.441689980 0.476947510 H9 H 0.322965540 1.100857470 0.466104210 H10 H 0.071615430 1.238053560 0.344054650 H11 H 0.566070940 1.496640080 0.636866700 H12 H 0.817412240 1.359445080 0.758893800 H13 H 0.280942390 1.256131360 0.078869030 H14 H 0.029604330 1.393332680 -0.043166950 #END data_TH5_02242 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 24.4992 _cell_length_b 15.1376 _cell_length_c 18.5131 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.444305270 0.071372110 0.738606260 C2 C 0.302040300 0.183380860 0.637376180 C3 C 0.439796170 0.042042210 0.877006830 C4 C 0.414008460 -0.001818020 0.934261200 C5 C 0.351984710 0.061996300 0.688977810 C6 C 0.369796190 -0.058192030 0.920637600 C7 C 0.346252600 0.239754300 0.650997010 C8 C 0.351324420 -0.070762560 0.849745840 C9 C 0.459039760 -0.005404250 0.688641600 C10 C 0.393586010 0.206791840 0.683842230 C11 C 0.362480530 -0.032959430 0.713392170 C12 C 0.377009240 -0.027213210 0.793556180 C13 C 0.516227930 -0.095726560 0.613137980 C14 C 0.421302130 0.029261290 0.807204280 C15 C 0.509500260 -0.021993140 0.658023870 C16 C 0.396276480 0.118471930 0.702624940 C17 C 0.305113540 0.093983120 0.656584160 C18 C 0.421029660 -0.134794050 0.630755600 C19 C 0.414747180 -0.061878770 0.674990910 C20 C 0.472015200 -0.152097270 0.599510000 C21 C 0.528894950 -0.247842050 0.521052770 C22 C 0.577327600 -0.186088540 0.535979570 C23 C 0.296844520 0.367509960 0.598429610 C24 C 0.248409040 0.305756030 0.583514340 C25 C 0.360198430 -0.092845420 1.050969990 C26 C 0.408628550 -0.031084280 1.065894620 N1 N 0.431012490 0.008740860 1.005611820 N2 N 0.345366770 -0.100462010 0.979221660 N3 N 0.566203530 -0.115465220 0.580927880 N4 N 0.480556140 -0.224661810 0.554526280 N5 N 0.341413120 0.328203670 0.630990910 N6 N 0.255769920 0.218999330 0.604599700 O1 O 0.621860010 -0.198787170 0.510066580 O2 O 0.533080160 -0.311996350 0.482714720 O3 O 0.295750980 0.444872750 0.582660390 O4 O 0.206960150 0.331672020 0.555327080 O5 O 0.336922380 -0.131751510 1.098839530 O6 O 0.425697850 -0.018527780 1.126199240 H1 H 0.478683110 0.115208250 0.749197980 H2 H 0.473988860 0.085536610 0.888137550 H3 H 0.317065310 -0.114543540 0.839785400 H4 H 0.427580300 0.250990950 0.694150760 H5 H 0.328100620 -0.076790300 0.702797640 H6 H 0.543989260 0.021228460 0.668225880 H7 H 0.270658770 0.050902040 0.645799220 H8 H 0.387067270 -0.178845890 0.619857710 H9 H 0.373010630 0.369714920 0.640482500 H10 H 0.223511510 0.179092750 0.594424490 H11 H 0.449008700 -0.265969910 0.544187410 H12 H 0.598509250 -0.075352570 0.590264410 H13 H 0.462886130 0.049255080 1.016293300 H14 H 0.313390350 -0.141374850 0.970227140 #END data_TH5_02243 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 18.816 _cell_length_b 19.1063 _cell_length_c 18.3048 _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 0.725604470 0.556406700 0.356480820 C2 C 0.638926390 0.764684180 0.345654950 C3 C 0.863071840 0.544356360 0.366082950 C4 C 0.925113890 0.559304150 0.405443950 C5 C 0.690125490 0.667857140 0.411109030 C6 C 0.921242260 0.597689190 0.470587300 C7 C 0.642795330 0.726299150 0.280512330 C8 C 0.855325000 0.621168330 0.496436470 C9 C 0.679646840 0.520962770 0.414561040 C10 C 0.670551890 0.658245540 0.280879610 C11 C 0.718438560 0.627447230 0.477042330 C12 C 0.794354900 0.606186110 0.457246200 C13 C 0.603926030 0.432620430 0.466598200 C14 C 0.798233370 0.567730460 0.391985880 C15 C 0.644044880 0.457970830 0.407784040 C16 C 0.694003120 0.629403210 0.345848450 C17 C 0.662808250 0.735057080 0.411236180 C18 C 0.636290530 0.534782990 0.538134860 C19 C 0.675765780 0.559418220 0.479821520 C20 C 0.600049990 0.471007220 0.531739700 C21 C 0.521825280 0.381739940 0.588429300 C22 C 0.526069230 0.339690080 0.517068650 C23 C 0.590186430 0.824304820 0.209997110 C24 C 0.585954120 0.866357170 0.281358110 C25 C 1.051849250 0.590818050 0.487496720 C26 C 1.056090970 0.548773500 0.416131570 N1 N 0.991800360 0.536998970 0.381766230 N2 N 0.984301100 0.611356960 0.507956960 N3 N 0.567030870 0.369449380 0.462649220 N4 N 0.559520280 0.443811890 0.588837110 N5 N 0.618430150 0.757836270 0.216553890 N6 N 0.610929630 0.832190900 0.342744710 O1 O 0.495610130 0.284558560 0.509466830 O2 O 0.487841000 0.361634530 0.640282750 O3 O 0.570142150 0.848008390 0.152439630 O4 O 0.562392060 0.925098650 0.283252030 O5 O 1.104090230 0.604755900 0.522912680 O6 O 1.111866710 0.527688630 0.392086620 H1 H 0.728613320 0.526560490 0.305826540 H2 H 0.866652640 0.514601430 0.315718040 H3 H 0.852912780 0.650844640 0.546925240 H4 H 0.673313260 0.628978370 0.230150120 H5 H 0.715426890 0.657297560 0.527693790 H6 H 0.646696760 0.427848350 0.357596610 H7 H 0.659574270 0.765216730 0.461363110 H8 H 0.632940700 0.564092420 0.588800380 H9 H 0.620882280 0.730756760 0.169079910 H10 H 0.607799310 0.860551300 0.389353840 H11 H 0.556222110 0.470944730 0.636223850 H12 H 0.569323700 0.341145870 0.415950920 H13 H 0.995438440 0.509233050 0.334807220 H14 H 0.982347560 0.639021970 0.555086510 #END data_TH5_02244 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 35.7663 _cell_length_b 13.2429 _cell_length_c 13.0485 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.605235740 0.905097540 0.817763790 C2 C 0.533068030 0.762711870 1.038777760 C3 C 0.653112950 1.037203430 0.885506530 C4 C 0.683606530 1.057608070 0.949668570 C5 C 0.592316080 0.783280470 0.954081570 C6 C 0.698857140 0.980656450 1.010452580 C7 C 0.517816880 0.839660130 0.977992300 C8 C 0.683629390 0.883220830 1.007140490 C9 C 0.619834970 0.816106450 0.754793520 C10 C 0.540051200 0.888584640 0.904834130 C11 C 0.633459800 0.762681390 0.930258250 C12 C 0.653532720 0.863737840 0.943603540 C13 C 0.633723060 0.719798750 0.603198300 C14 C 0.638255050 0.940828090 0.882708100 C15 C 0.619094670 0.806842280 0.649243250 C16 C 0.577037710 0.860369550 0.893187820 C17 C 0.570569840 0.734602530 1.026470000 C18 C 0.649607790 0.652854680 0.770872470 C19 C 0.635111940 0.739013560 0.815687210 C20 C 0.648971280 0.642843910 0.663981670 C21 C 0.664004210 0.539977280 0.510567270 C22 C 0.647299210 0.624276420 0.443981910 C23 C 0.456028750 0.822044260 1.062435210 C24 C 0.472736910 0.737755640 1.129030850 C25 C 0.746311030 1.097436980 1.082341820 C26 C 0.729602630 1.181736420 1.015761270 N1 N 0.699637600 1.153409010 0.955402110 N2 N 0.729179790 1.004344300 1.073150510 N3 N 0.633671630 0.706654860 0.497183630 N4 N 0.663208400 0.557580050 0.614930680 N5 N 0.480385910 0.865164140 0.992841850 N6 N 0.509928410 0.716099140 1.110585070 O1 O 0.646246180 0.618429990 0.351699630 O2 O 0.676874180 0.463909040 0.473756970 O3 O 0.423854970 0.848356800 1.070750620 O4 O 0.454484600 0.693853640 1.192837450 O5 O 0.772558290 1.112064220 1.138585120 O6 O 0.741927050 1.266599250 1.016541670 H1 H 0.593376390 0.964931660 0.770499950 H2 H 0.641516830 1.097309120 0.838758780 H3 H 0.695643400 0.824191100 1.054503590 H4 H 0.527972530 0.948058610 0.858172240 H5 H 0.645316420 0.702845810 0.977525310 H6 H 0.607354730 0.865970770 0.601492040 H7 H 0.582102480 0.674937570 1.073912270 H8 H 0.661474920 0.592839520 0.817227700 H9 H 0.468980110 0.920591560 0.949503970 H10 H 0.520550560 0.660397770 1.155043010 H11 H 0.674313290 0.501372500 0.657818760 H12 H 0.622749770 0.761585350 0.452285310 H13 H 0.688921580 1.209756400 0.911963310 H14 H 0.740492720 0.949551470 1.117491240 #END data_TH5_02245 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 32.3449 _cell_length_b 50.0147 _cell_length_c 7.3 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.123194190 0.052451260 0.152443750 C2 C 0.241368650 0.029853730 0.375320190 C3 C 0.077940670 0.014838130 0.009240760 C4 C 0.057066100 -0.009435800 0.034370680 C5 C 0.167206100 0.032796880 0.389197780 C6 C 0.057487540 -0.022000020 0.206013740 C7 C 0.240947740 0.042418660 0.203681730 C8 C 0.078785010 -0.010303890 0.352704350 C9 C 0.104449570 0.069728250 0.303897100 C10 C 0.203341530 0.050197040 0.124685870 C11 C 0.123974750 0.029198510 0.470106850 C12 C 0.099307120 0.013655900 0.326706040 C13 C 0.072130450 0.108345100 0.438332140 C14 C 0.098884190 0.026243090 0.154753650 C15 C 0.088215520 0.095155490 0.284712280 C16 C 0.166784240 0.045383950 0.217247050 C17 C 0.204183980 0.025053970 0.468152080 C18 C 0.089062720 0.070015790 0.628178650 C19 C 0.104873070 0.057141830 0.475852590 C20 C 0.072554380 0.095781890 0.609977430 C21 C 0.039256510 0.134997410 0.756577080 C22 C 0.038793490 0.148760270 0.568548210 C23 C 0.317374460 0.039978340 0.181362190 C24 C 0.317835330 0.026211530 0.369380440 C25 C 0.014412500 -0.059369130 0.089943670 C26 C 0.013953620 -0.045606540 -0.098088590 N1 N 0.035492070 -0.021785700 -0.107688070 N2 N 0.036308940 -0.046124630 0.224806200 N3 N 0.055407980 0.133981060 0.426555880 N4 N 0.056230670 0.109644560 0.759060060 N5 N 0.278668010 0.046795400 0.116241460 N6 N 0.279483710 0.022457610 0.448734960 O1 O 0.024844440 0.170934260 0.547377640 O2 O 0.025686610 0.145703520 0.892047730 O3 O 0.348748690 0.044460810 0.097217890 O4 O 0.349592930 0.019221510 0.441869040 O5 O -0.003181110 -0.080288630 0.116948770 O6 O -0.004018740 -0.055061290 -0.227745180 H1 H 0.122867500 0.062221150 0.018979980 H2 H 0.077420850 0.024400420 -0.124182310 H3 H 0.078919260 -0.020194540 0.485017740 H4 H 0.203357290 0.059909270 -0.008247800 H5 H 0.124304780 0.019428680 0.603570650 H6 H 0.087738590 0.105058650 0.152458020 H7 H 0.204851790 0.015314760 0.600960280 H8 H 0.089242720 0.060468420 0.761669600 H9 H 0.278854910 0.055850550 -0.007791960 H10 H 0.280277860 0.013363720 0.572588000 H11 H 0.056320700 0.100827790 0.883899560 H12 H 0.054890510 0.143310190 0.303497600 H13 H 0.034915820 -0.012951170 -0.232443110 H14 H 0.036337020 -0.055434810 0.347953310 #END data_TH5_02246 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 22.8605 _cell_length_b 16.2065 _cell_length_c 21.6535 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.885683680 0.317516200 0.136069530 C2 C 1.061936750 0.391262920 0.179187130 C3 C 0.862512530 0.280120520 0.021761850 C4 C 0.874458650 0.229431120 -0.029122640 C5 C 0.988984900 0.288861400 0.156066880 C6 C 0.916929360 0.167334600 -0.024582830 C7 C 1.019466450 0.453359120 0.174649680 C8 C 0.947499530 0.155864260 0.030845440 C9 C 0.871803840 0.254026950 0.186177900 C10 C 0.961404380 0.432835310 0.160716640 C11 C 0.964285520 0.202593790 0.144471830 C12 C 0.935437060 0.206170350 0.080839980 C13 C 0.817340580 0.190547240 0.268502090 C14 C 0.892888720 0.268378030 0.076292330 C15 C 0.823564760 0.253607170 0.224719760 C16 C 0.946438000 0.351069880 0.151519700 C17 C 1.046391200 0.308575060 0.169797880 C18 C 0.908552280 0.129355250 0.233809420 C19 C 0.914352330 0.191819510 0.190727770 C20 C 0.859812880 0.128453930 0.273045200 C21 C 0.805658560 0.060110070 0.358109530 C22 C 0.759133030 0.128132300 0.353134220 C23 C 1.092673890 0.561817670 0.198282940 C24 C 1.139200220 0.493793570 0.203248010 C25 C 0.899932110 0.124299180 -0.133035710 C26 C 0.853410370 0.192327930 -0.138010330 N1 N 0.845120520 0.238649980 -0.085149140 N2 N 0.927392640 0.118361530 -0.076355640 N3 N 0.769574400 0.187216340 0.308460460 N4 N 0.851850940 0.066934000 0.317262660 N5 N 1.036884400 0.534781720 0.184346010 N6 N 1.119153960 0.414492650 0.193141070 O1 O 0.716555410 0.129472030 0.386099090 O2 O 0.801836470 0.004772160 0.395211670 O3 O 1.104356560 0.633713020 0.206070160 O4 O 1.189646490 0.509016880 0.215164160 O5 O 0.911467970 0.079429680 -0.175840030 O6 O 0.826191440 0.204141290 -0.184961140 H1 H 0.852660450 0.365801910 0.132540690 H2 H 0.829549380 0.328009030 0.017762980 H3 H 0.980292090 0.107616910 0.033873580 H4 H 0.928864270 0.481376610 0.157308580 H5 H 0.997311910 0.154312590 0.148002190 H6 H 0.790435600 0.301382300 0.221581880 H7 H 1.079603930 0.260976910 0.173419720 H8 H 0.941180190 0.080996980 0.237705800 H9 H 1.006697470 0.580300470 0.181225140 H10 H 1.150306220 0.370327570 0.196568670 H11 H 0.882158880 0.021671570 0.321087100 H12 H 0.738544770 0.231639150 0.305728430 H13 H 0.814335010 0.283242190 -0.089129170 H14 H 0.957940970 0.073263580 -0.073777570 #END data_TH5_02247 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.8297 _cell_length_b 22.9342 _cell_length_c 22.3793 _cell_angle_alpha 90.0 _cell_angle_beta 100.886 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.374341890 1.207618950 0.471434240 C2 C 0.584279000 1.347568620 0.481516930 C3 C 0.248170540 1.195262630 0.370088880 C4 C 0.232341460 1.185238820 0.307228590 C5 C 0.524132920 1.252118980 0.448949990 C6 C 0.312659760 1.177265000 0.278116720 C7 C 0.503963730 1.355542090 0.510630540 C8 C 0.408890880 1.179308420 0.311834290 C9 C 0.438241730 1.155380820 0.496096710 C10 C 0.433396520 1.311408560 0.508793650 C11 C 0.522989070 1.192862280 0.417556810 C12 C 0.423851100 1.189226110 0.373856410 C13 C 0.489249060 1.071922490 0.559321760 C14 C 0.343387530 1.197213180 0.403021090 C15 C 0.423364080 1.117992250 0.541997780 C16 C 0.443671080 1.260107280 0.478114930 C17 C 0.594116040 1.295452550 0.450535820 C18 C 0.584089280 1.102039510 0.483749580 C19 C 0.518707640 1.147393540 0.466933940 C20 C 0.569571100 1.063950730 0.530213260 C21 C 0.625900160 0.977547920 0.594015980 C22 C 0.537912780 0.986281930 0.625904580 C23 C 0.562214230 1.454298270 0.545574180 C24 C 0.650192900 1.445565720 0.513676170 C25 C 0.201955520 1.164566460 0.178010420 C26 C 0.113970180 1.173306160 0.209900680 N1 N 0.137896050 1.182863130 0.271906390 N2 N 0.293482990 1.167417750 0.215512290 N3 N 0.477653170 1.032992300 0.605299250 N4 N 0.633251250 1.017551230 0.548913200 N5 N 0.497118630 1.408075490 0.540908910 N6 N 0.652704550 1.392627890 0.484516650 O1 O 0.522940520 0.954400990 0.666108940 O2 O 0.684220590 0.938384700 0.607646210 O3 O 0.551207400 1.498553500 0.572722990 O4 O 0.712476830 1.482548260 0.514243430 O5 O 0.191314150 1.155856030 0.123961590 O6 O 0.030025230 1.171883040 0.182419820 H1 H 0.311890220 1.213820100 0.494071980 H2 H 0.185484180 1.201378270 0.392184060 H3 H 0.470553750 1.173081880 0.288857150 H4 H 0.371499040 1.318021480 0.531479010 H5 H 0.585443860 1.186665220 0.394920940 H6 H 0.361420440 1.123779110 0.564822180 H7 H 0.656569140 1.289719040 0.428150890 H8 H 0.646502690 1.095484970 0.461508130 H9 H 0.439520870 1.414463870 0.562150590 H10 H 0.711099560 1.387501660 0.463706130 H11 H 0.691589510 1.011239600 0.528310260 H12 H 0.419991680 1.038198550 0.626741810 H13 H 0.079159660 1.188550820 0.292292650 H14 H 0.350746020 1.161582260 0.193853850 #END data_TH5_02248 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 43.1467 _cell_length_b 9.6087 _cell_length_c 15.5722 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.385304610 0.579248990 0.427322870 C2 C 0.315584400 0.504378100 0.619632340 C3 C 0.434960170 0.712741170 0.474460670 C4 C 0.461002430 0.717564210 0.528140490 C5 C 0.364413520 0.455080900 0.551578950 C6 C 0.466390860 0.610297980 0.587301360 C7 C 0.310195250 0.611640270 0.560470530 C8 C 0.445742190 0.498099080 0.592846090 C9 C 0.389062310 0.436991970 0.384631310 C10 C 0.332116970 0.640524040 0.496517170 C11 C 0.395276630 0.380729470 0.536813290 C12 C 0.420096380 0.494165340 0.539626700 C13 C 0.391572420 0.271647150 0.268854900 C14 C 0.414698560 0.601624080 0.480357670 C15 C 0.387612870 0.408660600 0.297650160 C16 C 0.359015050 0.562539120 0.492311390 C17 C 0.342900770 0.425880600 0.614904300 C18 C 0.398391810 0.194014720 0.416031890 C19 C 0.394459360 0.329530210 0.443899070 C20 C 0.396958650 0.164379130 0.328015370 C21 C 0.399801670 -0.011069690 0.211445570 C22 C 0.393900160 0.106437110 0.146638070 C23 C 0.259607460 0.667454940 0.627838270 C24 C 0.265512430 0.549960220 0.692653560 C25 C 0.514367050 0.724807730 0.639341570 C26 C 0.508462850 0.842319310 0.574537780 N1 N 0.482146850 0.827159210 0.524828580 N2 N 0.492584820 0.619371840 0.639432350 N3 N 0.390329440 0.237425080 0.181914280 N4 N 0.400762230 0.029629990 0.296517510 N5 N 0.282707640 0.687054970 0.567571000 N6 N 0.293145840 0.479266050 0.682170510 O1 O 0.392508310 0.085050930 0.070342360 O2 O 0.403331890 -0.130347020 0.189140480 O3 O 0.236363820 0.737320040 0.629814970 O4 O 0.247190250 0.521948450 0.748636020 O5 O 0.536525650 0.725272460 0.686675960 O6 O 0.525700730 0.940694520 0.567887800 H1 H 0.381113880 0.662655490 0.381321190 H2 H 0.431002590 0.796308350 0.428881690 H3 H 0.450126400 0.415599840 0.638864000 H4 H 0.327720690 0.723786940 0.451034890 H5 H 0.399465070 0.297324450 0.582817600 H6 H 0.383454840 0.490937170 0.251320180 H7 H 0.346846910 0.343070120 0.661013780 H8 H 0.402572410 0.110216560 0.461295670 H9 H 0.278492240 0.764834270 0.525296320 H10 H 0.296715220 0.402136320 0.725345340 H11 H 0.404669930 -0.048926410 0.338471070 H12 H 0.386454130 0.313790130 0.138425370 H13 H 0.478560060 0.905399220 0.482432190 H14 H 0.496782600 0.542684120 0.682473100 #END data_TH5_02249 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 30.82 _cell_length_b 30.82 _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 0.633067460 0.341104690 0.079407770 C2 C 0.585082340 0.213403110 0.143948220 C3 C 0.577401830 0.404611300 0.079151120 C4 C 0.546962860 0.429039270 0.129244410 C5 C 0.607830610 0.285240400 0.187621240 C6 C 0.538613950 0.419354970 0.223008380 C7 C 0.593432500 0.223086390 0.050185290 C8 C 0.560694260 0.385231840 0.266776100 C9 C 0.673329520 0.345053480 0.141045210 C10 C 0.609085190 0.264160900 0.025231120 C11 C 0.617615970 0.323181180 0.252938140 C12 C 0.590683080 0.361285890 0.216819510 C13 C 0.748159810 0.358803520 0.178433720 C14 C 0.599047690 0.370988270 0.122886600 C15 C 0.714602000 0.356713790 0.112693860 C16 C 0.616194900 0.294941650 0.093688650 C17 C 0.592376620 0.244783350 0.212859500 C18 C 0.697897470 0.337330780 0.300316010 C19 C 0.664966130 0.335350140 0.234978410 C20 C 0.739812000 0.349116380 0.272196260 C21 C 0.816552380 0.362840940 0.315125020 C22 C 0.825697390 0.373451270 0.212411560 C23 C 0.570383880 0.149487520 0.000781620 C24 C 0.561232660 0.138881000 0.103495730 C25 C 0.484525720 0.478731100 0.233941990 C26 C 0.493669140 0.489337610 0.131224970 N1 N 0.524246040 0.463257920 0.088513940 N2 N 0.508072350 0.444497850 0.270146830 N3 N 0.790333210 0.370377100 0.153571070 N4 N 0.774162480 0.351610000 0.335202710 N5 N 0.585710340 0.190890800 -0.016034300 N6 N 0.569538620 0.172131660 0.165597590 O1 O 0.861359570 0.383727280 0.185503830 O2 O 0.844593900 0.364284900 0.373791140 O3 O 0.564519450 0.123323290 -0.060555400 O4 O 0.547739070 0.103882150 0.127731460 O5 O 0.458538610 0.499012940 0.279389990 O6 O 0.475296530 0.518453270 0.091092850 H1 H 0.639559610 0.348633780 0.006499150 H2 H 0.583626080 0.412376100 0.006597650 H3 H 0.553990710 0.378002130 0.339387650 H4 H 0.615442880 0.271326340 -0.047553160 H5 H 0.611123120 0.315648770 0.325844890 H6 H 0.721408670 0.364276040 0.040283000 H7 H 0.585809640 0.236955590 0.285242220 H8 H 0.691779890 0.329894530 0.373070020 H9 H 0.591591610 0.197407400 -0.084031880 H10 H 0.563356930 0.164664510 0.233018730 H11 H 0.768629920 0.344707860 0.403159950 H12 H 0.796858150 0.377460490 0.086107990 H13 H 0.529925010 0.470631860 0.020841680 H14 H 0.501696640 0.437888820 0.337897360 #END data_TH5_02250 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 33.2941 _cell_length_b 9.0485 _cell_length_c 21.6975 _cell_angle_alpha 90.0 _cell_angle_beta 82.1579 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.350019440 1.036495300 0.573604170 C2 C 0.348164920 0.608410670 0.487442670 C3 C 0.299643070 1.081821100 0.674527890 C4 C 0.286255900 1.040223120 0.736114600 C5 C 0.366322920 0.773034020 0.566194850 C6 C 0.305137740 0.923111560 0.763225110 C7 C 0.329284420 0.725521240 0.460330700 C8 C 0.337425580 0.847472850 0.728776720 C9 C 0.395165800 1.063434830 0.575438730 C10 C 0.328980120 0.867201430 0.486458120 C11 C 0.384964410 0.819753680 0.623777340 C12 C 0.350444930 0.889246960 0.668020530 C13 C 0.458618860 1.194257550 0.558925990 C14 C 0.331529480 1.006572170 0.640861440 C15 C 0.417181000 1.186855220 0.553696800 C16 C 0.347407450 0.890355780 0.539034880 C17 C 0.366762500 0.632852830 0.540710770 C18 C 0.454965550 0.952506770 0.607939050 C19 C 0.414082380 0.946109410 0.602596130 C20 C 0.477501550 1.077142700 0.586032320 C21 C 0.543789220 1.206516070 0.570286860 C22 C 0.523104360 1.334808030 0.540590990 C23 C 0.309691610 0.561317910 0.377877040 C24 C 0.330371490 0.433023020 0.407580870 C25 C 0.259346330 0.952288570 0.862672710 C26 C 0.238659910 1.080572190 0.832972440 N1 N 0.254249980 1.112345920 0.772096420 N2 N 0.290826010 0.885483570 0.824613080 N3 N 0.482203390 1.316073600 0.537769870 N4 N 0.518782290 1.089201710 0.590276810 N5 N 0.311162450 0.696173310 0.407375910 N6 N 0.347739560 0.469317400 0.459892060 O1 O 0.541488000 1.443974810 0.521182800 O2 O 0.579403790 1.208813260 0.575628510 O3 O 0.293363560 0.544655060 0.331987260 O4 O 0.331268080 0.309470760 0.386442830 O5 O 0.248676130 0.913177970 0.915568130 O6 O 0.210752330 1.148329650 0.861121390 H1 H 0.335337710 1.127556200 0.552522260 H2 H 0.284818920 1.172636230 0.653980470 H3 H 0.351832890 0.756969740 0.750201500 H4 H 0.314279680 0.957098200 0.465108910 H5 H 0.399645600 0.728685660 0.644855450 H6 H 0.402855750 1.278117790 0.532637360 H7 H 0.381296130 0.541438070 0.561334020 H8 H 0.469874920 0.862448480 0.628845370 H9 H 0.297409740 0.779654620 0.387274790 H10 H 0.361252820 0.383657570 0.478951310 H11 H 0.532838250 1.005500230 0.609744350 H12 H 0.468988650 1.401508990 0.518081620 H13 H 0.240310570 1.197124870 0.753147230 H14 H 0.304159680 0.801134300 0.844821620 #END data_TH5_02251 loop_ _symmetry_equiv_pos_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 15.1507 _cell_length_b 18.0129 _cell_length_c 11.6429 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.660775550 0.234223430 0.041733460 C2 C 0.424575240 0.284198790 -0.148742440 C3 C 0.759384550 0.345330730 0.104660230 C4 C 0.766385090 0.411662580 0.166868850 C5 C 0.508056690 0.277060070 0.026646210 C6 C 0.693592050 0.438746430 0.228252610 C7 C 0.497366060 0.257112740 -0.210125990 C8 C 0.613721840 0.399528050 0.227489010 C9 C 0.628345770 0.180254550 0.133848160 C10 C 0.575929270 0.239945070 -0.152442850 C11 C 0.526055420 0.284347770 0.155336200 C12 C 0.607384320 0.334109140 0.165860930 C13 C 0.625650480 0.068434910 0.246739320 C14 C 0.680309490 0.306975570 0.104368130 C15 C 0.663411460 0.111276210 0.159121170 C16 C 0.580979920 0.249926770 -0.034848430 C17 C 0.430267410 0.294145190 -0.029608580 C18 C 0.517744990 0.165466920 0.281943850 C19 C 0.555418950 0.207385820 0.195340550 C20 C 0.552853940 0.095515850 0.308117910 C21 C 0.546675180 -0.018472360 0.427363400 C22 C 0.626418700 -0.048139490 0.360122970 C23 C 0.414714910 0.263187860 -0.393783450 C24 C 0.334976920 0.292866470 -0.326540840 C25 C 0.778902410 0.547934760 0.295521460 C26 C 0.858642260 0.518268410 0.228270320 N1 N 0.844531820 0.452486620 0.170022190 N2 N 0.703521810 0.504952700 0.288929280 N3 N 0.658416790 -0.001436230 0.275667750 N4 N 0.517396700 0.051022570 0.394564300 N5 N 0.488758020 0.248084040 -0.328531420 N6 N 0.347750060 0.300547020 -0.209622170 O1 O 0.658516910 -0.108100850 0.380140090 O2 O 0.512348450 -0.053711960 0.503412240 O3 O 0.412364950 0.253858430 -0.496416760 O4 O 0.266198820 0.308271760 -0.373154090 O5 O 0.782338200 0.604855380 0.350076100 O6 O 0.928509660 0.550476830 0.226785880 H1 H 0.717375840 0.213162880 -0.005998870 H2 H 0.816131350 0.324845480 0.057433160 H3 H 0.557768740 0.420976840 0.275292330 H4 H 0.631893660 0.219012850 -0.200769050 H5 H 0.469451180 0.305408080 0.203060820 H6 H 0.719751920 0.089797660 0.112126790 H7 H 0.373532650 0.315142700 0.017101870 H8 H 0.461379450 0.185915340 0.329975770 H9 H 0.540768790 0.228568400 -0.374018080 H10 H 0.294633760 0.320156440 -0.166454510 H11 H 0.464813080 0.069838710 0.439639730 H12 H 0.710964030 -0.021735900 0.232086170 H13 H 0.897664880 0.433628190 0.126094740 H14 H 0.651526420 0.525206700 0.333667410 #END data_TH5_02252 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.5928 _cell_length_b 8.9403 _cell_length_c 41.5684 _cell_angle_alpha 90.0 _cell_angle_beta 107.4972 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.885256710 0.827384470 0.389505490 C2 C 1.224801040 0.947994350 0.472474290 C3 C 0.923614430 0.774590200 0.331578830 C4 C 0.987870490 0.688499560 0.313058870 C5 C 1.088519770 0.768602590 0.434412510 C6 C 1.074411760 0.573699110 0.328921430 C7 C 1.138258870 1.062793900 0.456612890 C8 C 1.096790510 0.544872410 0.363320630 C9 C 0.817874130 0.706968260 0.404673930 C10 C 1.026185660 1.029853860 0.429473680 C11 C 1.045420980 0.614922490 0.418862950 C12 C 1.032968810 0.630382410 0.381410610 C13 C 0.640092710 0.584413790 0.419105520 C14 C 0.946269050 0.745388380 0.365519230 C15 C 0.686461170 0.703616000 0.403895690 C16 C 1.001822670 0.883609900 0.418521860 C17 C 1.199363140 0.800129130 0.461214320 C18 C 0.859633690 0.473905290 0.435640360 C19 C 0.904572520 0.591962450 0.420566330 C20 C 0.726634830 0.469618680 0.434970100 C21 C 0.547431330 0.337912690 0.450584670 C22 C 0.452629280 0.463668630 0.433206740 C23 C 1.274669420 1.253076630 0.495108930 C24 C 1.369480980 1.127318500 0.512482730 C25 C 1.121374510 0.509716380 0.275591080 C26 C 1.026579900 0.635483860 0.258214920 N1 N 0.968560700 0.713269900 0.278798530 N2 N 1.136204710 0.490887640 0.309526360 N3 N 0.508608170 0.575599140 0.419042730 N4 N 0.676254830 0.353226680 0.449775970 N5 N 1.167425700 1.208250230 0.468647950 N6 N 1.335063070 0.985866750 0.499375490 O1 O 0.337437820 0.463933700 0.432104180 O2 O 0.511214970 0.233396630 0.463954480 O3 O 1.293196790 1.381767600 0.504082450 O4 O 1.467006890 1.151239150 0.535928050 O5 O 1.178577950 0.433196520 0.260498180 O6 O 1.004816840 0.663755690 0.228646090 H1 H 0.817965450 0.916652070 0.377172040 H2 H 0.856810200 0.863193310 0.319057780 H3 H 1.163976000 0.455745130 0.375358260 H4 H 0.959822940 1.119548480 0.417369850 H5 H 1.112717780 0.525662720 0.431198280 H6 H 0.618649200 0.791916410 0.391681120 H7 H 1.266981910 0.712086620 0.473669330 H8 H 0.925808810 0.384478830 0.447988110 H9 H 1.105829420 1.292336490 0.457446780 H10 H 1.398462060 0.904151740 0.511080610 H11 H 0.737569200 0.269513640 0.461326470 H12 H 0.444936790 0.657690810 0.407684140 H13 H 0.906357410 0.795809370 0.266997050 H14 H 1.198978010 0.407613390 0.320633230 #END data_TH5_02253 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 38.4453 _cell_length_b 9.8378 _cell_length_c 14.622 _cell_angle_alpha 90.0 _cell_angle_beta 80.09 _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 0.372037000 0.598038480 0.775679300 C2 C 0.288298700 0.580653340 0.614787110 C3 C 0.375763200 0.401647950 0.892873260 C4 C 0.379654730 0.262001160 0.907059630 C5 C 0.344745340 0.510865610 0.648268720 C6 C 0.383686960 0.172287190 0.831487380 C7 C 0.284266750 0.670370350 0.690356410 C8 C 0.383830790 0.222125580 0.741650420 C9 C 0.404606800 0.629159280 0.702851240 C10 C 0.310708570 0.680126470 0.745100860 C11 C 0.379499140 0.432004110 0.635815920 C12 C 0.379972880 0.360098590 0.728270290 C13 C 0.457322800 0.747316360 0.633156720 C14 C 0.375934080 0.449975030 0.803978940 C15 C 0.428725280 0.732597020 0.706091020 C16 C 0.340705810 0.600742280 0.723976040 C17 C 0.318777140 0.500596730 0.593878440 C18 C 0.436792210 0.553087960 0.554863820 C19 C 0.408645800 0.539286470 0.627140320 C20 C 0.461353900 0.657609280 0.557581390 C21 C 0.515882460 0.775192810 0.482211130 C22 C 0.511465840 0.873466080 0.564999080 C23 C 0.225897170 0.746527710 0.659368390 C24 C 0.230312570 0.648235730 0.576589150 C25 C 0.387700120 -0.025675580 0.934207640 C26 C 0.383280130 0.072601660 1.016995040 N1 N 0.379661820 0.207973350 0.995208210 N2 N 0.387472170 0.034184430 0.848815230 N3 N 0.482383850 0.849801470 0.632972130 N4 N 0.490191880 0.676028270 0.486569620 N5 N 0.253519610 0.748047000 0.708612770 N6 N 0.261331380 0.574262240 0.562220130 O1 O 0.532061910 0.964726530 0.569849890 O2 O 0.540161340 0.784566110 0.418098980 O3 O 0.200037830 0.817162970 0.679559430 O4 O 0.208129980 0.636968770 0.527821610 O5 O 0.391108910 -0.146592710 0.943628280 O6 O 0.383002800 0.033561390 1.095390170 H1 H 0.368901130 0.667799850 0.834440890 H2 H 0.372660090 0.470231700 0.951848530 H3 H 0.386968570 0.151811400 0.683625070 H4 H 0.307326790 0.749895310 0.803447400 H5 H 0.382632610 0.362246630 0.577052390 H6 H 0.425847430 0.802584580 0.764274120 H7 H 0.321638890 0.431471330 0.535222020 H8 H 0.440155020 0.484190210 0.496039050 H9 H 0.250235270 0.813300700 0.762959570 H10 H 0.263869340 0.509931970 0.507428780 H11 H 0.493453300 0.612027510 0.431534670 H12 H 0.479820720 0.915371880 0.687082810 H13 H 0.376769250 0.271510710 1.050466750 H14 H 0.390407370 -0.031848210 0.794927120 #END data_TH5_02254 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.3649 _cell_length_b 19.2326 _cell_length_c 24.3366 _cell_angle_alpha 90.0 _cell_angle_beta 62.493 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.078638990 0.743571950 0.013604340 C2 C -0.094147540 0.935808680 0.066376080 C3 C -0.013358450 0.632782120 0.076793520 C4 C -0.098242160 0.586660180 0.096506430 C5 C -0.055689740 0.823861640 0.016684390 C6 C -0.176601960 0.597010610 0.078270240 C7 C -0.015786190 0.925460060 0.084610450 C8 C -0.170161670 0.653494830 0.040303780 C9 C 0.120941830 0.742005100 -0.056692310 C10 C 0.042862550 0.863827080 0.068691230 C11 C -0.066382950 0.762728630 -0.020145510 C12 C -0.086118360 0.698765710 0.021061210 C13 C 0.249963800 0.731848000 -0.163577030 C14 C -0.007615820 0.688395740 0.039329330 C15 C 0.224089630 0.731792330 -0.100562140 C16 C 0.022811580 0.813493400 0.034952960 C17 C -0.113944220 0.884536440 0.032201440 C18 C 0.067293200 0.752511330 -0.137054400 C19 C 0.042441310 0.752376810 -0.074961970 C20 C 0.171606220 0.742203180 -0.181813820 C21 C 0.300927830 0.732210140 -0.292839690 C22 C 0.386765810 0.720868970 -0.272862130 C23 C -0.051744550 1.040375790 0.136673510 C24 C -0.137594160 1.051709800 0.116703130 C25 C -0.273701260 0.492640100 0.136369100 C26 C -0.187865290 0.481304880 0.156350160 N1 N -0.107829220 0.529795990 0.134298040 N2 N -0.259623950 0.549846490 0.098973230 N3 N 0.352680500 0.721797960 -0.209669540 N4 N 0.200890430 0.741860210 -0.244996920 N5 N 0.001232020 0.977851130 0.118552430 N6 N -0.150557920 0.997900520 0.083225390 O1 O 0.477466660 0.711817370 -0.310026310 O2 O 0.320113260 0.732594620 -0.346646520 O3 O -0.032365970 1.083312230 0.166123880 O4 O -0.189747910 1.104084930 0.129522080 O5 O -0.348022620 0.454073290 0.152409250 O6 O -0.190679040 0.433298320 0.189042500 H1 H 0.139569850 0.735525640 0.027784160 H2 H 0.046885240 0.624300220 0.091171860 H3 H -0.231238800 0.661039150 0.026451640 H4 H 0.103343110 0.856330860 0.083037400 H5 H -0.127314980 0.770780160 -0.034323530 H6 H 0.285341390 0.723729490 -0.086936840 H7 H -0.174779170 0.893064820 0.018312510 H8 H 0.007230140 0.760481670 -0.151663560 H9 H 0.057567930 0.971120130 0.132046390 H10 H -0.207402480 1.006112820 0.070387770 H11 H 0.145160740 0.749267240 -0.258874710 H12 H 0.410121970 0.714257990 -0.197208580 H13 H -0.051851760 0.521653270 0.147853810 H14 H -0.316812840 0.556647100 0.086185680 #END data_TH5_02255 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 18.7167 _cell_length_b 16.2886 _cell_length_c 19.0337 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.440163060 0.534318720 0.294601110 C2 C 0.260626300 0.501012080 0.156108840 C3 C 0.441445000 0.450182090 0.410846720 C4 C 0.441171180 0.372775340 0.442964110 C5 C 0.372423960 0.457881820 0.206337810 C6 C 0.439566060 0.301513400 0.401701020 C7 C 0.262232030 0.572274980 0.197369370 C8 C 0.438230870 0.307583750 0.328277710 C9 C 0.504297200 0.527325120 0.245238490 C10 C 0.319407600 0.586228870 0.243369550 C11 C 0.437191720 0.402433430 0.218234220 C12 C 0.438509090 0.384224810 0.297009880 C13 C 0.615015000 0.566996470 0.190782270 C14 C 0.440118560 0.455615530 0.338347540 C15 C 0.559989950 0.582626740 0.238876330 C16 C 0.374031910 0.529272490 0.247674270 C17 C 0.316195010 0.443626180 0.160802210 C18 C 0.556775100 0.440035060 0.156301990 C19 C 0.502688230 0.455935880 0.203898660 C20 C 0.613407870 0.495737950 0.149515590 C21 C 0.727460560 0.533289830 0.091458760 C22 C 0.729219760 0.611351970 0.136662820 C23 C 0.147075650 0.620077240 0.147513640 C24 C 0.145313250 0.542006780 0.102318430 C25 C 0.440554120 0.212788830 0.507606930 C26 C 0.442306690 0.290853790 0.552809080 N1 N 0.442454210 0.363846090 0.515804750 N2 N 0.439343600 0.225801900 0.435873050 N3 N 0.672374790 0.620701740 0.182296440 N4 N 0.669260000 0.482664660 0.102354790 N5 N 0.205824280 0.627684400 0.191003190 N6 N 0.202716800 0.489642400 0.111071510 O1 O 0.777077650 0.660781070 0.132330710 O2 O 0.773859050 0.517677600 0.049476020 O3 O 0.100233120 0.670937050 0.144934620 O4 O 0.096998310 0.527818960 0.062092580 O5 O 0.440243170 0.145038560 0.533320680 O6 O 0.443448430 0.288142500 0.616182590 H1 H 0.441410180 0.589731100 0.326684710 H2 H 0.442694710 0.504965310 0.443270330 H3 H 0.436991730 0.252038090 0.296818010 H4 H 0.320134280 0.641591450 0.275080070 H5 H 0.435939870 0.347023280 0.186147980 H6 H 0.561743740 0.637971650 0.270570750 H7 H 0.314438300 0.388660890 0.128627840 H8 H 0.556039980 0.385056590 0.124105820 H9 H 0.206245740 0.679432700 0.220463980 H10 H 0.200817020 0.438464310 0.080945120 H11 H 0.668835260 0.431467880 0.072196400 H12 H 0.674266360 0.672426340 0.211732030 H13 H 0.443609270 0.414758000 0.546295980 H14 H 0.438188910 0.173792200 0.406770250 #END data_TH5_02256 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.0707 _cell_length_b 13.3936 _cell_length_c 25.0835 _cell_angle_alpha 55.8728 _cell_angle_beta 52.8751 _cell_angle_gamma 57.195 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.338594800 0.680471620 0.229171880 C2 C 0.754491320 0.403960010 0.223833940 C3 C 0.142306130 0.602172930 0.261759580 C4 C 0.055187370 0.521562620 0.311979130 C5 C 0.499563020 0.504298320 0.286058040 C6 C 0.063424720 0.439263880 0.377377590 C7 C 0.746256720 0.486260350 0.158435700 C8 C 0.158792440 0.437486610 0.392623920 C9 C 0.298821910 0.750069750 0.273011410 C10 C 0.613586810 0.578084400 0.157046670 C11 C 0.353841890 0.528159380 0.350205510 C12 C 0.244389940 0.517356360 0.342756060 C13 C 0.224942090 0.928568870 0.300534420 C14 C 0.236135500 0.599805710 0.277239960 C15 C 0.258073160 0.879716500 0.253953860 C16 C 0.491312310 0.586745550 0.220541730 C17 C 0.630066090 0.413395550 0.287914450 C18 C 0.274571230 0.715035970 0.384814290 C19 C 0.307079170 0.667622450 0.338527160 C20 C 0.233188950 0.846270910 0.365930490 C21 C 0.157405870 1.026410050 0.397364470 C22 C 0.148376890 1.116563650 0.325724740 C23 C 1.008655610 0.386703470 0.091234620 C24 C 1.017673360 0.296537650 0.162877040 C25 C -0.122675050 0.354733740 0.416237750 C26 C -0.131690040 0.444881780 0.344593830 N1 N -0.041177030 0.520150200 0.299063020 N2 N -0.025218890 0.360724610 0.425748190 N3 N 0.183301720 1.058429630 0.283932850 N4 N 0.199282690 0.899005470 0.410613730 N5 N 0.872739820 0.473484480 0.096009120 N6 N 0.888694630 0.314065230 0.222693810 O1 O 0.113166910 1.230122540 0.307572720 O2 O 0.129693030 1.064862290 0.438901390 O3 O 1.113413450 0.381543300 0.034931550 O4 O 1.129939160 0.216247850 0.166261650 O5 O -0.195894840 0.283873450 0.460831150 O6 O -0.212409590 0.449117920 0.329494960 H1 H 0.332193510 0.744464660 0.178319040 H2 H 0.135093230 0.665523950 0.211294850 H3 H 0.164337400 0.373416670 0.443408430 H4 H 0.608385680 0.641328630 0.106134690 H5 H 0.360254850 0.464162500 0.401055550 H6 H 0.251349060 0.944246300 0.203456500 H7 H 0.637617210 0.349226680 0.338253500 H8 H 0.280617370 0.652149970 0.435563990 H9 H 0.868481720 0.532255960 0.048371220 H10 H 0.896325370 0.253966680 0.269509370 H11 H 0.204741270 0.840759520 0.458022090 H12 H 0.176867400 1.119042670 0.236887800 H13 H -0.048308640 0.579048680 0.252062220 H14 H -0.020467450 0.300772190 0.473203520 #END data_TH5_02257 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 25.9298 _cell_length_b 13.041 _cell_length_c 15.368 _cell_angle_alpha 90.0 _cell_angle_beta 144.7992 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.160201900 0.954311590 0.184935550 C2 C 0.357807200 1.089017640 0.288633030 C3 C 0.050946520 0.821083780 -0.033595080 C4 C 0.040205590 0.727167180 -0.091450380 C5 C 0.300732650 0.950627410 0.297273710 C6 C 0.115292290 0.667814340 -0.009149380 C7 C 0.282723130 1.148372020 0.206337450 C8 C 0.201198320 0.702317440 0.131090360 C9 C 0.214734070 0.922704190 0.339877800 C10 C 0.216325800 1.108326540 0.169460470 C11 C 0.299166800 0.844467390 0.337251880 C12 C 0.211195300 0.795103520 0.187352640 C13 C 0.253525670 0.911711910 0.544982750 C14 C 0.135972720 0.854562640 0.104904250 C15 C 0.196416600 0.946932640 0.400403810 C16 C 0.225511710 1.010087950 0.214826230 C17 C 0.366576980 0.989553970 0.334144340 C18 C 0.346672480 0.828175860 0.565098490 C19 C 0.289958660 0.863247090 0.422330760 C20 C 0.328615660 0.852365350 0.627288610 C21 C 0.372109060 0.838247310 0.842547760 C22 C 0.289852970 0.903262050 0.752387350 C23 C 0.338050390 1.293809130 0.193608150 C24 C 0.420299210 1.228784410 0.283748960 C25 C 0.020093320 0.533734770 -0.207716970 C26 C -0.062160770 0.598757600 -0.297879960 N1 N -0.043974140 0.689877840 -0.230449090 N2 N 0.101478610 0.574903850 -0.071023010 N3 N 0.238138360 0.933927490 0.611240800 N4 N 0.383600970 0.818967530 0.770681860 N5 N 0.276756440 1.246910910 0.163395980 N6 N 0.422208040 1.131937170 0.322824800 O1 O 0.272070780 0.925687710 0.802097000 O2 O 0.422845910 0.806493610 0.967359050 O3 O 0.328119120 1.379783650 0.152440930 O4 O 0.478886140 1.260580030 0.317664410 O5 O 0.013570760 0.452468520 -0.253790790 O6 O -0.137211710 0.571669290 -0.419079080 H1 H 0.101817980 1.000465030 0.120942380 H2 H -0.007619790 0.866441460 -0.098206570 H3 H 0.258881860 0.655786310 0.193893440 H4 H 0.158463990 1.154909590 0.105710420 H5 H 0.357553600 0.798320430 0.401245670 H6 H 0.138466930 0.992823110 0.337633870 H7 H 0.424965950 0.944246240 0.397816900 H8 H 0.404979420 0.782186060 0.629756860 H9 H 0.222915580 1.290689910 0.103916630 H10 H 0.476805340 1.089988540 0.382192630 H11 H 0.438080310 0.776034600 0.831474040 H12 H 0.184173740 0.976717660 0.553168390 H13 H -0.098830860 0.731901650 -0.291193760 H14 H 0.155065280 0.531200030 -0.012896920 #END data_TH5_02258 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 18.227 _cell_length_b 12.9357 _cell_length_c 24.4994 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.255718100 0.659520040 0.681221740 C2 C 0.165517700 0.772473100 0.832284380 C3 C 0.172264360 0.666830050 0.595102240 C4 C 0.131407290 0.727734730 0.558864860 C5 C 0.219170400 0.797843310 0.743587170 C6 C 0.127813870 0.835091420 0.566189950 C7 C 0.169113200 0.665117290 0.824960680 C8 C 0.165071810 0.881655140 0.609760910 C9 C 0.330941760 0.711554940 0.678745320 C10 C 0.197966070 0.624124490 0.776566750 C11 C 0.249067540 0.858206810 0.694779180 C12 C 0.205266750 0.820967420 0.645335710 C13 C 0.462054280 0.722695540 0.669221980 C14 C 0.208867860 0.713416900 0.637996720 C15 C 0.397738680 0.663393750 0.670359900 C16 C 0.222770830 0.690293500 0.736249550 C17 C 0.190772570 0.838953300 0.791222770 C18 C 0.390550310 0.878215340 0.685023490 C19 C 0.327342610 0.819105500 0.686085650 C20 C 0.458462080 0.830050860 0.676550800 C21 C 0.593438760 0.846560060 0.667071130 C22 C 0.597374120 0.728956430 0.659044680 C23 C 0.113992100 0.633941270 0.916050790 C24 C 0.110047040 0.751547100 0.924071710 C25 C 0.047782850 0.854870550 0.484974940 C26 C 0.051714580 0.737264350 0.476953200 N1 N 0.093483130 0.684700130 0.514975280 N2 N 0.086520860 0.892664260 0.529165240 N3 N 0.530772140 0.678037810 0.660915460 N4 N 0.523813620 0.886000860 0.675114610 N5 N 0.143364580 0.601892650 0.866880760 N6 N 0.136405580 0.809854790 0.881069830 O1 O 0.654819550 0.684669190 0.651644820 O2 O 0.647603860 0.900251220 0.666348470 O3 O 0.092812870 0.574193830 0.950468940 O4 O 0.085572850 0.789780450 0.965169280 O5 O 0.013152900 0.909909560 0.454646450 O6 O 0.020354170 0.694319990 0.439944800 H1 H 0.258512510 0.576042170 0.675527460 H2 H 0.174691460 0.583790500 0.589066570 H3 H 0.161931990 0.964825830 0.615067290 H4 H 0.200499830 0.540902560 0.771305280 H5 H 0.246271280 0.941683540 0.700477600 H6 H 0.401123060 0.580339680 0.664642730 H7 H 0.187745020 0.921942370 0.797302010 H8 H 0.388373090 0.961370860 0.690653800 H9 H 0.145609080 0.524199850 0.862180000 H10 H 0.133452270 0.887213290 0.886944230 H11 H 0.522088440 0.963599650 0.680341150 H12 H 0.534235740 0.600585150 0.655564040 H13 H 0.095555470 0.607267040 0.509165910 H14 H 0.083409790 0.970283780 0.533930880 #END data_TH5_02259 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 12.2314 _cell_length_b 12.2574 _cell_length_c 12.2931 _cell_angle_alpha 90.0 _cell_angle_beta 60.157 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.956333530 0.319174610 0.500020240 C2 C 1.312499030 0.216999970 0.190311260 C3 C 0.752895260 0.256836270 0.500063490 C4 C 0.678396720 0.169986470 0.500076010 C5 C 1.122066660 0.184359340 0.385681640 C6 C 0.716437750 0.062110420 0.500101280 C7 C 1.274461560 0.324876260 0.190287140 C8 C 0.829018670 0.040971490 0.500110150 C9 C 0.969608460 0.292484970 0.614371380 C10 C 1.159380690 0.362462940 0.288785520 C11 C 1.026738400 0.119526820 0.500065760 C12 C 0.901982420 0.127171760 0.500092280 C13 C 0.964763940 0.325023340 0.809690560 C14 C 0.863871300 0.235242790 0.500069540 C15 C 0.948181420 0.362559690 0.711191290 C16 C 1.083958700 0.292429810 0.385656260 C17 C 1.235498730 0.146593290 0.288834900 C18 C 1.024315750 0.146701380 0.711236710 C19 C 1.007722850 0.184414970 0.614395060 C20 C 1.002813310 0.217150220 0.809712350 C21 C 0.999586230 0.245637160 1.011048260 C22 C 0.957909190 0.363808700 1.011022050 C23 C 1.468989410 0.363577740 -0.011084940 C24 C 1.510653280 0.245398920 -0.011064500 C25 C 0.527053880 -0.010202900 0.500070820 C26 C 0.485386630 0.107971340 0.500032990 N1 N 0.565734520 0.187220240 0.500053460 N2 N 0.639425550 -0.021750330 0.500100150 N3 N 0.944440360 0.392255370 0.909539950 N4 N 1.018152470 0.183289910 0.909579470 N5 N 1.354018640 0.392061500 0.090387760 N6 N 1.427707590 0.183093830 0.090439900 O1 O 0.938471450 0.426923480 1.094144230 O2 O 1.014848180 0.210296940 1.094202960 O3 O 1.532713680 0.426664810 -0.094234060 O4 O 1.609081090 0.210023970 -0.094203900 O5 O 0.465480310 -0.087163750 0.500037470 O6 O 0.389105010 0.129465910 0.499955130 H1 H 0.926757250 0.403056830 0.499998940 H2 H 0.722591620 0.340043790 0.500048050 H3 H 0.857612920 -0.042836190 0.500127130 H4 H 1.130810900 0.446120230 0.287864510 H5 H 1.056323650 0.035646290 0.500078830 H6 H 0.918704580 0.446215680 0.712073570 H7 H 1.265824590 0.063236200 0.287955940 H8 H 1.053749610 0.063346320 0.712151490 H9 H 1.327813330 0.470179670 0.089080560 H10 H 1.456433120 0.105406570 0.089163710 H11 H 1.045590910 0.105605830 0.910893210 H12 H 0.916940530 0.470372860 0.910813870 H13 H 0.537043970 0.264688930 0.500015900 H14 H 0.665667370 -0.100083340 0.500113910 #END data_TH5_02260 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.1644 _cell_length_b 10.1896 _cell_length_c 29.0283 _cell_angle_alpha 90.0 _cell_angle_beta 124.6658 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.341857880 0.912803220 0.311354130 C2 C 0.125302620 1.117384290 0.154889810 C3 C 0.508767050 1.044379440 0.395348210 C4 C 0.542097640 1.151480590 0.431760970 C5 C 0.187105450 1.065184410 0.248955440 C6 C 0.458978010 1.236850760 0.426615500 C7 C 0.208418340 1.032011700 0.160034000 C8 C 0.342441520 1.215211380 0.385050910 C9 C 0.255793000 0.843709060 0.318959400 C10 C 0.281224660 0.962921940 0.210042850 C11 C 0.188026110 1.070799360 0.301830520 C12 C 0.310295390 1.109272230 0.349287150 C13 C 0.168945960 0.663839400 0.335665830 C14 C 0.393565150 1.023746240 0.354442680 C15 C 0.254303900 0.711847660 0.329815990 C16 C 0.270373390 0.979659840 0.254109550 C17 C 0.114900660 1.133758210 0.199748300 C18 C 0.087971420 0.882670610 0.319513790 C19 C 0.172520060 0.929232150 0.313802610 C20 C 0.085821510 0.749206510 0.330516550 C21 C -0.007579430 0.567802010 0.347502410 C22 C 0.083477400 0.474285110 0.353141200 C23 C 0.148585850 1.081800710 0.063308820 C24 C 0.057541550 1.175333590 0.057675240 C25 C 0.608194720 1.372534630 0.506061880 C26 C 0.699249660 1.279020700 0.511695620 N1 N 0.657023740 1.176753960 0.473700580 N2 N 0.496010540 1.342129200 0.463732740 N3 N 0.163532760 0.531838410 0.346622490 N4 N 0.002505560 0.697206810 0.336645420 N5 N 0.215727470 1.018737710 0.114348920 N6 N 0.054714580 1.184106790 0.104382120 O1 O 0.084475080 0.358740880 0.362602960 O2 O -0.082429260 0.530172020 0.352276290 O3 O 0.160158340 1.065067020 0.025612730 O4 O -0.006727850 1.236536890 0.015288340 O5 O 0.633518060 1.465854270 0.536610750 O6 O 0.800435150 1.294438090 0.546934430 H1 H 0.406487440 0.846421070 0.315353580 H2 H 0.573794150 0.978879090 0.399688400 H3 H 0.278783090 1.281886660 0.381423330 H4 H 0.345283190 0.897078230 0.213592300 H5 H 0.123393190 1.137183060 0.297826700 H6 H 0.318251920 0.644935630 0.333879010 H7 H 0.050270960 1.200082730 0.195331630 H8 H 0.023223500 0.947925690 0.315603730 H9 H 0.275335470 0.957428390 0.117440390 H10 H -0.005712930 1.246106210 0.100046050 H11 H -0.058093370 0.757661550 0.333040470 H12 H 0.222979470 0.468997520 0.350447490 H13 H 0.718033240 1.115963240 0.477923330 H14 H 0.436973760 1.404627440 0.460528860 #END data_TH5_02261 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 22.4088 _cell_length_b 10.1819 _cell_length_c 12.917 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.564918480 0.566188350 0.735805020 C2 C 0.731526690 0.391423060 0.828366680 C3 C 0.503871680 0.689827860 0.876824940 C4 C 0.501778970 0.792155040 0.949272070 C5 C 0.670753750 0.576735800 0.781192800 C6 C 0.551026410 0.875571920 0.961714300 C7 C 0.682280610 0.308005340 0.815921240 C8 C 0.602418550 0.856746330 0.901724850 C9 C 0.581276220 0.639677590 0.636590450 C10 C 0.626964120 0.359654390 0.785902350 C11 C 0.656062110 0.720567980 0.758832050 C12 C 0.604107300 0.755508940 0.830404820 C13 C 0.573563110 0.704788060 0.458080140 C14 C 0.554770390 0.671942950 0.817938640 C15 C 0.552825030 0.630245580 0.541871170 C16 C 0.621418190 0.493168000 0.768727250 C17 C 0.725510460 0.526580290 0.810804630 C18 C 0.651374170 0.797154050 0.566763570 C19 C 0.630614130 0.723241970 0.649053520 C20 C 0.622812850 0.788197870 0.470519510 C21 C 0.617163110 0.859226550 0.287103360 C22 C 0.563213450 0.767851060 0.273475630 C23 C 0.742622950 0.113079370 0.863942520 C24 C 0.796569540 0.204463050 0.877585490 C25 C 0.498715400 1.003363270 1.097694450 C26 C 0.444768520 0.911976590 1.084070180 N1 N 0.451590200 0.814481400 1.010590690 N2 N 0.546989280 0.976070000 1.034694720 N3 N 0.546519700 0.698954580 0.360979930 N4 N 0.641925370 0.860528180 0.385076050 N5 N 0.690299860 0.174211980 0.834214960 N6 N 0.785697320 0.335801250 0.858314530 O1 O 0.537438740 0.757469700 0.191815830 O2 O 0.636327570 0.924987980 0.216802280 O3 O 0.746039300 -0.003833110 0.878320680 O4 O 0.844928280 0.163687460 0.903342300 O5 O 0.498623840 1.092531850 1.159293530 O6 O 0.399734050 0.924999140 1.134325890 H1 H 0.526626070 0.501323090 0.726129470 H2 H 0.465504160 0.625809990 0.867795430 H3 H 0.640297320 0.921871680 0.911963060 H4 H 0.589121780 0.294226800 0.776489050 H5 H 0.694357340 0.785424820 0.768508920 H6 H 0.514664590 0.565976510 0.531419870 H7 H 0.763913500 0.590300510 0.820651740 H8 H 0.689463780 0.862020240 0.575571010 H9 H 0.655140550 0.112746540 0.825535280 H10 H 0.821661290 0.394816220 0.867616970 H11 H 0.677437060 0.921197280 0.392876740 H12 H 0.510906190 0.639145060 0.350811860 H13 H 0.415678970 0.755027460 1.002487420 H14 H 0.582201210 1.037102210 1.044553710 #END data_TH5_02262 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 35.0482 _cell_length_b 29.5293 _cell_length_c 13.0038 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.673277340 0.366823440 0.564640550 C2 C 0.786415970 0.330520910 0.663783430 C3 C 0.616226570 0.324395020 0.649108110 C4 C 0.596341790 0.313636000 0.739341900 C5 C 0.726340920 0.368597840 0.686678190 C6 C 0.608888710 0.330506980 0.834261490 C7 C 0.773870020 0.313651210 0.568862940 C8 C 0.641334110 0.358153370 0.839046880 C9 C 0.673814780 0.418555060 0.568675950 C10 C 0.737292240 0.324398070 0.532853410 C11 C 0.696498650 0.398046710 0.740309610 C12 C 0.660791480 0.368603370 0.749617300 C13 C 0.665654330 0.494712380 0.506818840 C14 C 0.648221430 0.351702650 0.654525890 C15 C 0.663494210 0.447874240 0.490545260 C16 C 0.713771860 0.351696810 0.591587310 C17 C 0.762398230 0.358156650 0.722796940 C18 C 0.688604780 0.481634140 0.680476800 C19 C 0.686385730 0.435456840 0.663765800 C20 C 0.678203680 0.511583650 0.601735210 C21 C 0.670375280 0.590873270 0.542421640 C22 C 0.656629290 0.572391500 0.438443570 C23 C 0.835210540 0.273620740 0.540810190 C24 C 0.848953060 0.292097650 0.644797700 C25 C 0.556006160 0.292047010 0.926134000 C26 C 0.542263310 0.273562570 0.822154060 N1 N 0.563935080 0.286256740 0.738186700 N2 N 0.588240350 0.318937260 0.922059170 N3 N 0.655596020 0.525735580 0.430674430 N4 N 0.679907440 0.558417680 0.614540590 N5 N 0.798711890 0.286286480 0.512725290 N6 N 0.823016360 0.318968520 0.696594430 O1 O 0.647425120 0.597100930 0.368767250 O2 O 0.672616500 0.630979730 0.559376360 O3 O 0.855063180 0.249731980 0.487774380 O4 O 0.880253050 0.283598010 0.678402650 O5 O 0.539654100 0.283523400 1.005517140 O6 O 0.514463830 0.249635060 0.814908920 H1 H 0.663522210 0.353705080 0.490832790 H2 H 0.606274390 0.311161030 0.576019920 H3 H 0.650808100 0.371037050 0.912915330 H4 H 0.727856610 0.311162370 0.459270780 H5 H 0.706256600 0.411163640 0.814115970 H6 H 0.653742000 0.435164560 0.416784310 H7 H 0.772387810 0.371041960 0.796168900 H8 H 0.698282350 0.495044790 0.753666950 H9 H 0.790050230 0.273854100 0.444026660 H10 H 0.832473010 0.330897940 0.764990690 H11 H 0.688913810 0.571105810 0.682674000 H12 H 0.646482290 0.514056900 0.361718990 H13 H 0.554533990 0.273815600 0.670205920 H14 H 0.596957320 0.330866280 0.991166250 #END data_TH5_02263 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.4678 _cell_length_b 25.4964 _cell_length_c 12.498 _cell_angle_alpha 90.0 _cell_angle_beta 83.9722 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.319555680 0.600352060 0.675371870 C2 C 0.226751990 0.641389150 0.388911730 C3 C 0.242195530 0.605857190 0.857975550 C4 C 0.182756440 0.588619450 0.921138140 C5 C 0.246041280 0.582215210 0.532649250 C6 C 0.139153640 0.551627490 0.880067180 C7 C 0.270356200 0.678380320 0.429979280 C8 C 0.154943170 0.531835900 0.775789810 C9 C 0.356031030 0.548555370 0.644884630 C10 C 0.301926660 0.667076060 0.523033200 C11 C 0.238859240 0.531890760 0.599359790 C12 C 0.213709230 0.549063360 0.713995250 C13 C 0.449925960 0.486863090 0.622523710 C14 C 0.257391590 0.586121380 0.755141300 C15 C 0.424383770 0.536468590 0.654339030 C16 C 0.289723020 0.619273670 0.573792760 C17 C 0.214671810 0.593052930 0.440851690 C18 C 0.337136600 0.462448390 0.572143840 C19 C 0.312350320 0.511496920 0.603735520 C20 C 0.406325110 0.449872310 0.581445790 C21 C 0.501065670 0.384548920 0.556486280 C22 C 0.548829190 0.425071420 0.601481760 C23 C 0.252526040 0.741102650 0.283725080 C24 C 0.204753610 0.700581650 0.238742100 C25 C 0.060169660 0.552483110 1.049239270 C26 C 0.107932030 0.593009550 1.094227650 N1 N 0.165045010 0.607251280 1.025265840 N2 N 0.080579640 0.535593640 0.945705770 N3 N 0.518381340 0.472672100 0.630358610 N4 N 0.433920420 0.401016110 0.550780590 N5 N 0.280904950 0.725950190 0.375714430 N6 N 0.196442720 0.654291670 0.296155630 O1 O 0.608705800 0.415707400 0.610723520 O2 O 0.521146820 0.341422320 0.528260010 O3 O 0.264211410 0.783149340 0.241256180 O4 O 0.176631750 0.708871630 0.158804590 O5 O 0.008508660 0.536694530 1.101150180 O6 O 0.096059900 0.610989090 1.183616030 H1 H 0.353460490 0.629116420 0.707304730 H2 H 0.275606530 0.634503240 0.890534270 H3 H 0.120845530 0.503212700 0.744760800 H4 H 0.335590300 0.695984610 0.554163830 H5 H 0.204953980 0.503128870 0.567420030 H6 H 0.458568100 0.564819700 0.686035080 H7 H 0.180830580 0.564689200 0.408395280 H8 H 0.303817290 0.433529960 0.540240690 H9 H 0.312267740 0.753053230 0.404416720 H10 H 0.164825010 0.627970630 0.265550730 H11 H 0.403056620 0.373894130 0.520973750 H12 H 0.550490870 0.498977130 0.659866810 H13 H 0.196031840 0.633987070 1.056018980 H14 H 0.048596380 0.508898820 0.917147570 #END data_TH5_02264 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.6204 _cell_length_b 18.5346 _cell_length_c 13.1116 _cell_angle_alpha 90.0 _cell_angle_beta 128.5813 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.736266570 0.806776640 0.107222240 C2 C 0.374230610 0.851071420 -0.210140550 C3 C 0.796029630 0.794138400 0.339496180 C4 C 0.781396330 0.757468000 0.421902160 C5 C 0.531187400 0.771404840 -0.053500310 C6 C 0.702056480 0.699989780 0.373504950 C7 C 0.453569430 0.908548950 -0.161747810 C8 C 0.637264580 0.679123380 0.242650610 C9 C 0.765375240 0.744958500 0.054581650 C10 C 0.572460570 0.897175150 -0.058517260 C11 C 0.589429770 0.700401210 0.017651160 C12 C 0.652243990 0.715611070 0.161991320 C13 C 0.872547780 0.680985590 -0.000323360 C14 C 0.731728990 0.773192230 0.210476710 C15 C 0.858182880 0.741985130 0.051565980 C16 C 0.610669440 0.828986540 -0.005017750 C17 C 0.413696470 0.782157050 -0.155357710 C18 C 0.699415870 0.626972860 -0.045291550 C19 C 0.685889700 0.687377180 0.006092220 C20 C 0.793204160 0.623509500 -0.048728960 C21 C 0.899967910 0.554875100 -0.107574390 C22 C 0.986883010 0.617838830 -0.054552430 C23 C 0.295497960 0.993354780 -0.320964750 C24 C 0.208582340 0.930390990 -0.373969960 C25 C 0.749513600 0.681105750 0.589162950 C26 C 0.836420510 0.744074740 0.642177390 N1 N 0.843992830 0.776392900 0.552692860 N2 N 0.690299590 0.665050670 0.458941180 N3 N 0.964556300 0.675236920 -0.005690080 N4 N 0.810852940 0.563898280 -0.099463610 N5 N 0.410460210 0.976185840 -0.219180350 N6 N 0.256772020 0.864843030 -0.312931230 O1 O 1.068733660 0.616859810 -0.055815930 O2 O 0.909420770 0.501435380 -0.152989360 O3 O 0.264872800 1.053465730 -0.365591870 O4 O 0.105543520 0.938046840 -0.462746090 O5 O 0.734445830 0.648223360 0.657071290 O6 O 0.893749360 0.763658970 0.754250680 H1 H 0.797957180 0.851470890 0.144851230 H2 H 0.857678710 0.838558950 0.377935110 H3 H 0.576074620 0.634557920 0.206159810 H4 H 0.633153650 0.942036620 -0.021774710 H5 H 0.527732290 0.655710400 -0.019985500 H6 H 0.920097300 0.786183710 0.088784670 H7 H 0.351556270 0.738029150 -0.193545300 H8 H 0.638487650 0.582186320 -0.083017190 H9 H 0.466715520 1.018218530 -0.185274850 H10 H 0.198439870 0.823863220 -0.348910460 H11 H 0.754270480 0.521967550 -0.134776820 H12 H 1.022558660 0.716321020 0.028892600 H13 H 0.901603150 0.817802910 0.589038620 H14 H 0.633332860 0.623441550 0.425394210 #END data_TH5_02265 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.8221 _cell_length_b 11.0352 _cell_length_c 14.7987 _cell_angle_alpha 98.4677 _cell_angle_beta 129.1676 _cell_angle_gamma 80.6711 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.135886690 0.823260650 0.869526940 C2 C 0.030223510 1.088733460 0.628644010 C3 C 0.222140650 0.603720810 0.844975200 C4 C 0.313856380 0.530597970 0.843182400 C5 C 0.183412740 0.970448550 0.796839130 C6 C 0.410013560 0.585245460 0.861251750 C7 C -0.065933810 1.034090430 0.610576330 C8 C 0.414553300 0.713072880 0.881129140 C9 C 0.215700030 0.893852710 0.988204710 C10 C -0.036865380 0.947068390 0.686332040 C11 C 0.313845340 0.924398990 0.902967190 C12 C 0.323653830 0.784557210 0.882751250 C13 C 0.282392230 0.974894820 1.177850860 C14 C 0.227324290 0.729810660 0.864651590 C15 C 0.200680820 0.906700930 1.073188740 C16 C 0.087081980 0.915704350 0.778737390 C17 C 0.155553930 1.056416300 0.722488410 C18 C 0.393085310 1.016063870 1.109342440 C19 C 0.312028580 0.948603250 1.006305690 C20 C 0.378543810 1.029549670 1.195917720 C21 C 0.451796730 1.115630600 1.392248790 C22 C 0.346463960 1.055762250 1.372455550 C23 C -0.228340990 1.153479710 0.436372780 C24 C -0.123002430 1.213331540 0.456159060 C25 C 0.503687520 0.382462310 0.839932300 C26 C 0.398345120 0.322599200 0.820128730 N1 N 0.312988810 0.403117330 0.823718030 N2 N 0.499257160 0.508976350 0.858718630 N3 N 0.271391060 0.990693370 1.266336030 N4 N 0.457648210 1.096571980 1.301332210 N5 N -0.189266800 1.068987110 0.516124650 N6 N -0.002998200 1.174846000 0.551130010 O1 O 0.330936920 1.065296180 1.444922180 O2 O 0.524036560 1.175022600 1.481213170 O3 O -0.337386670 1.178933230 0.356564430 O4 O -0.144286490 1.288637680 0.392827160 O5 O 0.584333790 0.322593960 0.838989660 O6 O 0.391219380 0.212857900 0.802675070 H1 H 0.061115500 0.780771160 0.855475500 H2 H 0.148105040 0.560500360 0.830892470 H3 H 0.489385960 0.754457880 0.895015340 H4 H -0.112007200 0.905310560 0.671568380 H5 H 0.388609640 0.966894460 0.917011640 H6 H 0.126555460 0.864764920 1.060075970 H7 H 0.229284680 1.099265750 0.735702790 H8 H 0.467822590 1.058747100 1.124200150 H9 H -0.259718820 1.030314520 0.501967690 H10 H 0.065428560 1.215085110 0.563063330 H11 H 0.527527940 1.136572020 1.315638410 H12 H 0.202392320 0.951769840 1.254542490 H13 H 0.244112880 0.362335760 0.810509470 H14 H 0.569266330 0.547117110 0.871620340 #END data_TH5_02266 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.7834 _cell_length_b 16.322 _cell_length_c 16.6331 _cell_angle_alpha 90.0 _cell_angle_beta 43.728 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.071882970 0.296115810 0.348820940 C2 C -0.077539900 0.160950900 0.575821390 C3 C 0.079477230 0.416236140 0.439309520 C4 C 0.078193050 0.441497660 0.521797520 C5 C 0.008614260 0.194521490 0.500318590 C6 C 0.069198730 0.384055690 0.596990800 C7 C -0.068545300 0.218390010 0.500626350 C8 C 0.061477540 0.301292840 0.589777110 C9 C 0.114755900 0.228703190 0.284436500 C10 C -0.020597890 0.264096150 0.424884920 C11 C 0.055236450 0.189806460 0.487982780 C12 C 0.062805390 0.276887620 0.508114020 C13 C 0.194505000 0.155129430 0.119987520 C14 C 0.071817060 0.334433180 0.432783240 C15 C 0.158790530 0.220953630 0.165308620 C16 C 0.017624670 0.252065910 0.424989510 C17 C -0.038596490 0.149153870 0.575355420 C18 C 0.140790160 0.106005330 0.315769830 C19 C 0.105744480 0.171155300 0.359765100 C20 C 0.185509020 0.097684180 0.195179310 C21 C 0.267293810 0.019164020 0.029191290 C22 C 0.277147430 0.082091200 -0.053178230 C23 C -0.156925540 0.186461140 0.574915920 C24 C -0.166781150 0.123543350 0.657297950 C25 C 0.075333760 0.491731210 0.692287350 C26 C 0.085182400 0.554657640 0.609922060 N1 N 0.085665540 0.523179490 0.532048190 N2 N 0.068241380 0.411907350 0.677709350 N3 N 0.239497280 0.144457860 0.000643160 N4 N 0.222069430 0.033176040 0.146301130 N5 N -0.108383400 0.228114090 0.504030500 N6 N -0.125805080 0.116841800 0.649685930 O1 O 0.315198800 0.077010940 -0.157511780 O2 O 0.297141180 -0.038332850 -0.006518560 O3 O -0.189487630 0.198347190 0.572745460 O4 O -0.207556950 0.083018210 0.723772150 O5 O 0.073926340 0.511114420 0.764487620 O6 O 0.091974710 0.626468580 0.613508710 H1 H 0.078875910 0.340779760 0.290352610 H2 H 0.086470900 0.461194880 0.381508880 H3 H 0.054543300 0.257320550 0.648396080 H4 H -0.014032850 0.308407640 0.367026480 H5 H 0.048239840 0.145140550 0.546453860 H6 H 0.166121590 0.265084120 0.106344480 H7 H -0.045955390 0.104531840 0.633909520 H8 H 0.134192860 0.061197290 0.373219390 H9 H -0.102457070 0.269367820 0.450225680 H10 H -0.132870780 0.075142530 0.704489230 H11 H 0.216103350 -0.008792340 0.199509210 H12 H 0.246519900 0.185450290 -0.054746000 H13 H 0.092194710 0.565372090 0.478350300 H14 H 0.061786740 0.371138030 0.732601760 #END data_TH5_02267 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.5682 _cell_length_b 19.1086 _cell_length_c 17.5525 _cell_angle_alpha 90.0 _cell_angle_beta 82.2708 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.268236370 0.382541480 0.923751840 C2 C 0.211302920 0.350541570 0.694101800 C3 C 0.420543520 0.401119010 0.940251650 C4 C 0.491318920 0.441289140 0.922424950 C5 C 0.246782790 0.423678090 0.796085920 C6 C 0.490826230 0.500127890 0.874790430 C7 C 0.211792560 0.291703360 0.741736170 C8 C 0.419558540 0.518856680 0.844930990 C9 C 0.206335610 0.437842100 0.956260310 C10 C 0.229930310 0.299102960 0.817024090 C11 C 0.267323970 0.491434880 0.835593100 C12 C 0.349977100 0.478918120 0.862813120 C13 C 0.100931390 0.489695530 1.046285920 C14 C 0.350470250 0.419973860 0.910535010 C15 C 0.154328170 0.434126790 1.024712080 C16 C 0.247275310 0.364733390 0.843805940 C17 C 0.228948700 0.416843770 0.721703750 C18 C 0.153334920 0.551861410 0.929391220 C19 C 0.205839520 0.496786380 0.908538540 C20 C 0.100434180 0.548532090 0.998649490 C21 C -0.008228970 0.604737860 1.089219270 C22 C -0.007686340 0.540283800 1.141401590 C23 C 0.175225500 0.213563680 0.638847430 C24 C 0.174696480 0.278018580 0.586662700 C25 C 0.635993860 0.524840580 0.884798260 C26 C 0.636535260 0.460381660 0.936975090 N1 N 0.563563630 0.424585320 0.950839000 N2 N 0.562610130 0.538563170 0.858563490 N3 N 0.047275430 0.488609870 1.114655980 N4 N 0.046310150 0.602583980 1.022375430 N5 N 0.193882430 0.226768230 0.711892020 N6 N 0.192926840 0.340746350 0.619620160 O1 O -0.052322540 0.535483150 1.201473810 O2 O -0.053306790 0.653639470 1.105824440 O3 O 0.160327290 0.155610190 0.617165980 O4 O 0.159367480 0.273763220 0.521501870 O5 O 0.695726180 0.560725240 0.868116450 O6 O 0.696720950 0.442559040 0.963757370 H1 H 0.268617860 0.336789340 0.960790120 H2 H 0.421572460 0.355670800 0.977182720 H3 H 0.419826620 0.564501230 0.808110560 H4 H 0.230148640 0.253218470 0.853427530 H5 H 0.266940270 0.537183830 0.798550460 H6 H 0.154227820 0.388819250 1.062002580 H7 H 0.228402510 0.462054840 0.684360220 H8 H 0.152464030 0.597645330 0.892929290 H9 H 0.193997600 0.183795890 0.745616620 H10 H 0.192341250 0.382752110 0.584546340 H11 H 0.045255110 0.645416790 0.988574470 H12 H 0.046931610 0.446463000 1.149649950 H13 H 0.564856500 0.382230810 0.985306920 H14 H 0.563189830 0.581192080 0.824242100 #END data_TH5_02268 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.3598 _cell_length_b 10.2147 _cell_length_c 23.1446 _cell_angle_alpha 90.0 _cell_angle_beta 86.0599 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.799442230 0.124712170 0.261649060 C2 C 0.860662560 0.431990420 0.137490860 C3 C 0.778200160 0.190746970 0.370369880 C4 C 0.728684300 0.264596820 0.413269880 C5 C 0.755473930 0.310493790 0.202696760 C6 C 0.654709800 0.344949470 0.398696130 C7 C 0.934636280 0.351636290 0.152062550 C8 C 0.630175780 0.351539330 0.341207020 C9 C 0.721021570 0.048624090 0.235356770 C10 C 0.918658060 0.250118550 0.192243220 C11 C 0.662537010 0.273422880 0.234676510 C12 C 0.679417500 0.278331460 0.299136890 C13 C 0.640635270 -0.139550290 0.200982940 C14 C 0.753524490 0.197831540 0.313737200 C15 C 0.718159960 -0.084846310 0.225604510 C16 C 0.829581640 0.229996240 0.217295940 C17 C 0.770629580 0.410912880 0.163082900 C18 C 0.570139390 0.075941110 0.196435890 C19 C 0.646914460 0.129122140 0.220754530 C20 C 0.566663700 -0.059197730 0.186405350 C21 C 0.480337690 -0.249402060 0.150298150 C22 C 0.561371930 -0.337424180 0.166265360 C23 C 1.046521410 0.473094110 0.085521510 C24 C 0.965486690 0.561127850 0.069562550 C25 C 0.625661320 0.417560520 0.500607270 C26 C 0.706702460 0.329545180 0.516571350 N1 N 0.750687260 0.261054960 0.470991960 N2 N 0.607389750 0.416710810 0.442760840 N3 N 0.634232000 -0.273445210 0.190246390 N4 N 0.490939550 -0.117789160 0.162005360 N5 N 1.023043830 0.376140890 0.125545880 N6 N 0.879745560 0.531790110 0.097314700 O1 O 0.560940510 -0.454212530 0.158291980 O2 O 0.412388990 -0.292861370 0.129032020 O3 O 1.125016010 0.488147310 0.064401220 O4 O 0.976471020 0.649534250 0.035151950 O5 O 0.581382590 0.482652040 0.536321970 O6 O 0.729948320 0.321318110 0.565585320 H1 H 0.856963810 0.062232640 0.272979720 H2 H 0.835348250 0.128849300 0.382110000 H3 H 0.572798800 0.414050110 0.330383890 H4 H 0.976407020 0.188478380 0.203224360 H5 H 0.605019990 0.335907190 0.223342610 H6 H 0.775052390 -0.147914700 0.236730980 H7 H 0.713849210 0.473672680 0.151500180 H8 H 0.512508210 0.137276810 0.184992260 H9 H 1.077157670 0.318914850 0.135635100 H10 H 0.827021990 0.590623060 0.086362200 H11 H 0.436987590 -0.061012700 0.151253200 H12 H 0.687120240 -0.332716730 0.200541590 H13 H 0.803951500 0.203487270 0.482174430 H14 H 0.553808250 0.475182100 0.432896920 #END data_TH5_02269 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.4622 _cell_length_b 18.4682 _cell_length_c 17.118 _cell_angle_alpha 90.0 _cell_angle_beta 108.5645 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.320023380 1.089094860 0.415381260 C2 C 0.288185720 1.200844000 0.185818140 C3 C 0.222328700 1.106757890 0.488039400 C4 C 0.149604350 1.099557620 0.484001250 C5 C 0.262625410 1.104399970 0.266901840 C6 C 0.098896780 1.070710930 0.413198120 C7 C 0.338894820 1.229689480 0.256619600 C8 C 0.120860040 1.049036520 0.346358350 C9 C 0.338534180 1.012018690 0.396364040 C10 C 0.351410220 1.195511960 0.332976710 C11 C 0.226178340 1.035708360 0.284343980 C12 C 0.192742430 1.056335210 0.350858810 C13 C 0.406889500 0.901243120 0.415142820 C14 C 0.243541940 1.085232690 0.421790600 C15 C 0.397777790 0.971525170 0.441080410 C16 C 0.313424840 1.133298440 0.337831750 C17 C 0.249937850 1.137788710 0.191296040 C18 C 0.296315870 0.913804260 0.299396970 C19 C 0.287736540 0.983120390 0.325431110 C20 C 0.356185230 0.872397880 0.344336890 C21 C 0.424265660 0.756861580 0.360384960 C22 C 0.479811410 0.788461270 0.437948170 C23 C 0.367627100 1.330443640 0.176350200 C24 C 0.312071640 1.298847890 0.098790140 C25 C -0.000309350 1.084147090 0.474000250 C26 C 0.055237870 1.115752920 0.551559760 N1 N 0.125359110 1.120418850 0.549012630 N2 N 0.027131160 1.064540220 0.411857150 N3 N 0.465619130 0.858137040 0.457954370 N4 N 0.367398660 0.802260630 0.320790690 N5 N 0.375699800 1.292501670 0.248306140 N6 N 0.277474330 1.236620670 0.111153120 O1 O 0.532062040 0.754486170 0.478277280 O2 O 0.430233770 0.696556220 0.336104010 O3 O 0.401640490 1.384634300 0.174117470 O4 O 0.299793690 1.326720040 0.031941970 O5 O -0.063416770 1.077116670 0.468183560 O6 O 0.038407530 1.135061400 0.610357490 H1 H 0.359453250 1.111525900 0.470434490 H2 H 0.261150000 1.129152150 0.543136140 H3 H 0.081174110 1.026773650 0.291835560 H4 H 0.390780530 1.218287290 0.387411640 H5 H 0.186750040 1.013281310 0.229287010 H6 H 0.437343410 0.993344720 0.495978780 H7 H 0.210803220 1.115901590 0.136113010 H8 H 0.257380550 0.890965580 0.244671340 H9 H 0.412489920 1.313968150 0.298896870 H10 H 0.241022450 1.216428990 0.059488810 H11 H 0.331234950 0.780694980 0.269786500 H12 H 0.502690630 0.878235170 0.509207070 H13 H 0.161352110 1.141355320 0.600549560 H14 H -0.010109900 1.043806780 0.361140140 #END data_TH5_02270 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.8742 _cell_length_b 20.5124 _cell_length_c 18.2625 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.714904980 0.214702990 0.498758930 C2 C 0.902987650 0.089307270 0.387988720 C3 C 0.589897620 0.269212070 0.420038970 C4 C 0.516070860 0.260974370 0.373285380 C5 C 0.758244110 0.111843870 0.440997800 C6 C 0.487068010 0.198124670 0.354559400 C7 C 0.931992080 0.152155420 0.406716540 C8 C 0.531863190 0.143447130 0.382565540 C9 C 0.686757870 0.174290270 0.565242990 C10 C 0.873537940 0.195006750 0.442826250 C11 C 0.661230100 0.098385640 0.464102260 C12 C 0.604669480 0.152018260 0.428671600 C13 C 0.659696530 0.150763510 0.692384380 C14 C 0.633723610 0.214981590 0.447432590 C15 C 0.687843240 0.194055630 0.637638350 C16 C 0.787300030 0.174806220 0.459757970 C17 C 0.815498240 0.069241270 0.405351520 C18 C 0.629817120 0.068289390 0.600169290 C19 C 0.657705610 0.111325900 0.546483850 C20 C 0.630699660 0.087912440 0.673659600 C21 C 0.601438790 0.060723020 0.803834870 C22 C 0.633206700 0.129572890 0.824347290 C23 C 1.082555750 0.131861450 0.352966620 C24 C 1.050779470 0.063014850 0.332444670 C25 C 0.364453580 0.242591850 0.277235990 C26 C 0.396229700 0.311441340 0.297744990 N1 N 0.469528380 0.313967350 0.344153020 N2 N 0.413346560 0.192219210 0.307876990 N3 N 0.659461500 0.168214620 0.766169680 N4 N 0.603293460 0.046461700 0.729897040 N5 N 1.019572410 0.170052620 0.388380510 N6 N 0.963389770 0.048305490 0.352108000 O1 O 0.634932370 0.148262970 0.887013500 O2 O 0.576683400 0.022057960 0.849410500 O3 O 1.157394160 0.150919270 0.338960320 O4 O 1.099140170 0.024717550 0.301333060 O5 O 0.301174900 0.233511140 0.237117130 O6 O 0.359430630 0.359721740 0.274706960 H1 H 0.737459090 0.263572520 0.513319960 H2 H 0.611805690 0.318076310 0.434195530 H3 H 0.508871060 0.095007020 0.367726890 H4 H 0.896656390 0.243555020 0.457077130 H5 H 0.638682680 0.049514910 0.449539380 H6 H 0.710165590 0.242601270 0.652718780 H7 H 0.793713870 0.020484500 0.390612620 H8 H 0.607247250 0.019527350 0.586259550 H9 H 1.041476450 0.215287030 0.401556680 H10 H 0.943400390 0.002771910 0.338231310 H11 H 0.582170430 0.000920270 0.717217920 H12 H 0.680228370 0.213444250 0.780534700 H13 H 0.489701060 0.359658340 0.357175320 H14 H 0.391624130 0.147139100 0.293860370 #END data_TH5_02271 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 18.6277 _cell_length_b 40.6592 _cell_length_c 15.244 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.516581070 0.567297280 0.258014470 C2 C 0.435081930 0.662935250 0.327104730 C3 C 0.433211310 0.528944830 0.166860530 C4 C 0.394142830 0.524066390 0.089395030 C5 C 0.486185490 0.624464280 0.224777980 C6 C 0.393815350 0.548351960 0.024122980 C7 C 0.435411510 0.638650490 0.392377580 C8 C 0.432554070 0.577541680 0.036249330 C9 C 0.591518670 0.574853890 0.222464470 C10 C 0.461342810 0.607085180 0.373482050 C11 C 0.515974850 0.612243340 0.137215180 C12 C 0.470966020 0.582156390 0.112904710 C13 C 0.719777350 0.570180290 0.209018240 C14 C 0.471295270 0.557826630 0.178293970 C15 C 0.655267600 0.560392220 0.248436820 C16 C 0.486514120 0.600135320 0.290168080 C17 C 0.460684700 0.655681490 0.242865740 C18 C 0.654614470 0.608990690 0.117832900 C19 C 0.591191360 0.599184250 0.157076560 C20 C 0.719451100 0.594467350 0.143750800 C21 C 0.851638950 0.590783910 0.126829050 C22 C 0.851996630 0.564179310 0.198328970 C23 C 0.382764960 0.677171360 0.500914960 C24 C 0.382397730 0.703773890 0.429407910 C25 C 0.314255320 0.514693380 -0.070555480 C26 C 0.314609500 0.488090620 0.000950700 N1 N 0.354844600 0.495416830 0.074562730 N2 N 0.354208890 0.542461340 -0.051877600 N3 N 0.785504320 0.556399290 0.232756360 N4 N 0.784872460 0.603447930 0.106325820 N5 N 0.409437420 0.646951840 0.475248700 N6 N 0.408804840 0.693995480 0.348808930 O1 O 0.906735870 0.551098520 0.222413990 O2 O 0.906078310 0.599863380 0.091336130 O3 O 0.361181340 0.682475250 0.574235130 O4 O 0.360500060 0.731239820 0.443150320 O5 O 0.281246290 0.511402550 -0.138139700 O6 O 0.281889560 0.462637440 -0.007055180 H1 H 0.516836010 0.548414160 0.308769850 H2 H 0.433111590 0.509989300 0.216977850 H3 H 0.431943850 0.596185880 -0.014686710 H4 H 0.461360190 0.588463050 0.424480950 H5 H 0.515718160 0.631128260 0.086464560 H6 H 0.656110620 0.541569740 0.298899440 H7 H 0.460197060 0.674658510 0.192809600 H8 H 0.654952310 0.627770310 0.067248020 H9 H 0.409340340 0.629670050 0.523062390 H10 H 0.408226870 0.711786570 0.302348330 H11 H 0.785486760 0.620954170 0.059102180 H12 H 0.786590580 0.538831440 0.279804130 H13 H 0.354560800 0.477657690 0.121114530 H14 H 0.353458330 0.559775020 -0.099600750 #END data_TH5_02272 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 29.0245 _cell_length_b 14.3605 _cell_length_c 12.5142 _cell_angle_alpha 90.0 _cell_angle_beta 139.6159 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.360949580 0.736769460 0.627061990 C2 C 0.307932570 0.855795000 0.227865100 C3 C 0.294759740 0.801196020 0.677153020 C4 C 0.229777690 0.816015760 0.614438280 C5 C 0.284050690 0.755112940 0.335039860 C6 C 0.166088110 0.787555360 0.453736820 C7 C 0.371622890 0.884253200 0.388564780 C8 C 0.167313830 0.744248180 0.355580640 C9 C 0.358406510 0.632035970 0.601086940 C10 C 0.391488740 0.847745530 0.523116190 C11 C 0.243078440 0.684097760 0.329648110 C12 C 0.231681830 0.729894690 0.418445530 C13 C 0.400194160 0.473729450 0.673086010 C14 C 0.295486650 0.758404860 0.579438670 C15 C 0.410970940 0.567785690 0.717142080 C16 C 0.347855260 0.783624130 0.496029910 C17 C 0.264039330 0.790796650 0.201541450 C18 C 0.283530420 0.510835850 0.395570790 C19 C 0.294602910 0.603524000 0.440093190 C20 C 0.336507150 0.445269370 0.512382460 C21 C 0.376596190 0.280759510 0.579080550 C22 C 0.446363630 0.311936830 0.755122730 C23 C 0.399228680 0.989351160 0.285614390 C24 C 0.329454220 0.958182410 0.109570520 C25 C 0.095374340 0.845632950 0.482275460 C26 C 0.165143490 0.876816930 0.658313190 N1 N 0.226054610 0.858828330 0.707699760 N2 N 0.102679040 0.803698410 0.396398610 N3 N 0.451430120 0.406141930 0.785272370 N4 N 0.328059760 0.351011190 0.473963300 N5 N 0.413646430 0.949051100 0.408993080 N6 N 0.290273040 0.893917740 0.097697710 O1 O 0.493235480 0.257555350 0.859159690 O2 O 0.365339130 0.200402010 0.536463890 O3 O 0.438441960 1.045161530 0.313272560 O4 O 0.310532140 0.988033640 -0.009439460 O5 O 0.038365530 0.857208470 0.423878150 O6 O 0.166261410 0.914381620 0.746573600 H1 H 0.410473600 0.758899770 0.752017630 H2 H 0.343760190 0.823489950 0.801716510 H3 H 0.117708750 0.722484130 0.231341510 H4 H 0.440900820 0.870241580 0.647021040 H5 H 0.193555750 0.661971380 0.204687760 H6 H 0.460464390 0.589088280 0.841876510 H7 H 0.214847170 0.769227540 0.076647490 H8 H 0.234422660 0.488076380 0.271499770 H9 H 0.459798760 0.970264600 0.524330640 H10 H 0.244436330 0.874034710 -0.019059250 H11 H 0.282345170 0.329409160 0.358394310 H12 H 0.497700180 0.425645970 0.901796410 H13 H 0.271610750 0.879775330 0.823971270 H14 H 0.056250960 0.783531770 0.280582290 #END data_TH5_02273 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.3975 _cell_length_b 12.2255 _cell_length_c 27.3049 _cell_angle_alpha 90.0 _cell_angle_beta 93.8731 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.668005090 0.262214060 0.905656080 C2 C 0.775821220 0.420857020 0.772352560 C3 C 0.500727720 0.092589640 0.897441930 C4 C 0.477796890 -0.013326630 0.878948250 C5 C 0.800384290 0.275728000 0.831806220 C6 C 0.580672560 -0.063387320 0.851583790 C7 C 0.672950140 0.470920060 0.799717330 C8 C 0.706584220 -0.007582910 0.842683150 C9 C 0.812396920 0.249933360 0.934420110 C10 C 0.633794180 0.422821120 0.843404870 C11 C 0.858399140 0.169567180 0.855011810 C12 C 0.728354670 0.096931160 0.861069720 C13 C 0.984572610 0.265231120 1.003373540 C14 C 0.625294300 0.147081440 0.888484490 C15 C 0.846309900 0.282548440 0.982288530 C16 C 0.697324770 0.325879920 0.859219920 C17 C 0.839650940 0.322641830 0.788645950 C18 C 1.052172270 0.182387140 0.927530560 C19 C 0.915460890 0.199785830 0.907005780 C20 C 1.087451420 0.215177710 0.976008410 C21 C 1.269733670 0.228591870 1.045804090 C22 C 1.157035740 0.283426810 1.075780810 C23 C 0.642839370 0.622872840 0.739719750 C24 C 0.755522610 0.568024800 0.709739910 C25 C 0.433430510 -0.231062640 0.840460830 C26 C 0.320729110 -0.176219510 0.870434240 N1 N 0.354127680 -0.071853210 0.886902860 N2 N 0.553409930 -0.168827240 0.833893450 N3 N 1.024345740 0.296528990 1.051462130 N4 N 1.223638940 0.199571750 0.998451020 N5 N 0.612236730 0.568554860 0.782129610 N6 N 0.811520640 0.471581400 0.729122670 O1 O 1.183334050 0.312798170 1.117626540 O2 O 1.389913580 0.212262310 1.062678730 O3 O 0.585507000 0.707484050 0.726898360 O4 O 0.792056940 0.606933190 0.671938510 O5 O 0.417534570 -0.322145440 0.823909460 O6 O 0.210930850 -0.221606090 0.878850590 H1 H 0.588013060 0.301142540 0.926933490 H2 H 0.420413870 0.130602420 0.918582460 H3 H 0.785539440 -0.047073220 0.821455480 H4 H 0.554044000 0.462242040 0.864313370 H5 H 0.938390890 0.130645620 0.833731940 H6 H 0.767462540 0.321365970 1.003789690 H7 H 0.919176770 0.284558640 0.767189510 H8 H 1.132604420 0.143712430 0.906664130 H9 H 0.537792620 0.605669770 0.801498310 H10 H 0.885642510 0.436386370 0.708967560 H11 H 1.299070140 0.163523340 0.979147830 H12 H 0.951196980 0.332783420 1.071679330 H13 H 0.278849970 -0.036759390 0.906594160 H14 H 0.626717910 -0.206040270 0.814068120 #END data_TH5_02274 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.4801 _cell_length_b 25.3282 _cell_length_c 21.7435 _cell_angle_alpha 90.0 _cell_angle_beta 135.4523 _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 0.186733590 0.099767600 0.760248960 C2 C 0.805068240 0.185298620 0.828117510 C3 C -0.258949840 0.106346180 0.599004560 C4 C -0.407477970 0.097870070 0.509952270 C5 C 0.514708440 0.111938800 0.762027910 C6 C -0.296704170 0.076299630 0.484096770 C7 C 0.694303200 0.206868320 0.853975860 C8 C -0.037285510 0.063184300 0.547266170 C9 C 0.300573370 0.044995540 0.798973980 C10 C 0.492395840 0.180685040 0.833604110 C11 C 0.391747480 0.059847240 0.712398510 C12 C 0.107917530 0.071681990 0.635015870 C13 C 0.414877230 -0.032947430 0.883870920 C14 C -0.003057750 0.093290440 0.660918200 C15 C 0.301842360 0.017140620 0.853990090 C16 C 0.403738620 0.133548010 0.787931040 C17 C 0.714050990 0.137521620 0.781860950 C18 C 0.523529060 -0.026020570 0.802261350 C19 C 0.411556450 0.023386600 0.773074620 C20 C 0.525666860 -0.054516600 0.858020910 C21 C 0.648645590 -0.135869280 0.944311320 C22 C 0.527288400 -0.112240370 0.972631420 C23 C 0.988455490 0.283490160 0.923327410 C24 C 1.109780600 0.259863580 0.894993180 C25 C -0.708370680 0.080025580 0.327272410 C26 C -0.829714220 0.103659130 0.355595800 N1 N -0.666194150 0.110334090 0.444894860 N2 N -0.451610910 0.068550150 0.394808660 N3 N 0.421351850 -0.062680130 0.939400060 N4 N 0.635976710 -0.104461910 0.889327280 N5 N 0.790905740 0.254472250 0.899869500 N6 N 1.005487310 0.212686630 0.849785350 O1 O 0.525344050 -0.135564070 1.020572050 O2 O 0.747764090 -0.178882090 0.968645560 O3 O 1.061579010 0.324541740 0.963266380 O4 O 1.283961810 0.281234370 0.911316520 O5 O -0.829972260 0.072158140 0.251226690 O6 O -1.052405810 0.115486710 0.303146750 H1 H 0.100605260 0.116540740 0.780355410 H2 H -0.346564140 0.123063570 0.618324890 H3 H 0.046602280 0.046508690 0.526555640 H4 H 0.407983600 0.197721250 0.853923120 H5 H 0.477890100 0.043077160 0.692295590 H6 H 0.216604760 0.033478810 0.874391820 H7 H 0.801142130 0.121161050 0.762151630 H8 H 0.609821580 -0.043075740 0.782642500 H9 H 0.712847820 0.270532550 0.918983380 H10 H 1.087389600 0.197596080 0.831546420 H11 H 0.716727800 -0.120555440 0.871219650 H12 H 0.342120870 -0.047619060 0.958635330 H13 H -0.748859920 0.125948760 0.462564450 H14 H -0.374300100 0.053005750 0.375135740 #END data_TH5_02275 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 24.3363 _cell_length_b 12.4624 _cell_length_c 12.5722 _cell_angle_alpha 90.0 _cell_angle_beta 121.7608 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.244455760 0.753275340 0.391620830 C2 C 0.094029920 0.600237730 0.419887580 C3 C 0.244008350 0.961954140 0.382855780 C4 C 0.247001620 1.059269970 0.441513840 C5 C 0.194308940 0.696764220 0.507507560 C6 C 0.253000460 1.059249100 0.558688530 C7 C 0.088031730 0.600254690 0.302714580 C8 C 0.256010300 0.961912690 0.617325710 C9 C 0.305697800 0.696762860 0.492563110 C10 C 0.135589730 0.648937800 0.288190910 C11 C 0.255557300 0.753235650 0.608477600 C12 C 0.253019540 0.866232300 0.558771230 C13 C 0.405968800 0.600213720 0.580140640 C14 C 0.247011160 0.866253260 0.441385880 C15 C 0.352408950 0.648910260 0.477386950 C16 C 0.188299260 0.696783650 0.390122190 C17 C 0.147593250 0.648901650 0.522665410 C18 C 0.364410130 0.648857150 0.711853580 C19 C 0.311706670 0.696738110 0.609949130 C20 C 0.411965840 0.600185800 0.697313200 C21 C 0.515605780 0.500676370 0.793071940 C22 C 0.509035090 0.500703590 0.664713360 C23 C -0.015607960 0.500736370 0.206919440 C24 C -0.009040150 0.500726390 0.335277020 C25 C 0.253251690 1.258205690 0.564286900 C26 C 0.246674980 1.258228350 0.435921860 N1 N 0.244175910 1.157962620 0.386614540 N2 N 0.255795320 1.157922880 0.613596590 N3 N 0.454420890 0.550864960 0.569957680 N4 N 0.466036680 0.550807370 0.796937520 N5 N 0.033953760 0.550911910 0.203067620 N6 N 0.045575830 0.550870630 0.430049520 O1 O 0.548973800 0.459621630 0.648475950 O2 O 0.561024050 0.459588710 0.883775480 O3 O -0.061015680 0.459636150 0.116208330 O4 O -0.048979800 0.459629740 0.351500830 O5 O 0.255958370 1.340348540 0.617746010 O6 O 0.243895660 1.340390070 0.382429390 H1 H 0.239790380 0.753288960 0.300508380 H2 H 0.239366650 0.962858680 0.292152150 H3 H 0.260652640 0.962785920 0.708030210 H4 H 0.130483320 0.648509460 0.197081560 H5 H 0.260218460 0.753216980 0.699586360 H6 H 0.348228160 0.648487360 0.387085110 H7 H 0.151775830 0.648439360 0.612968570 H8 H 0.369513430 0.648389740 0.802960210 H9 H 0.028960260 0.550281190 0.117874970 H10 H 0.049243410 0.550223250 0.514084960 H11 H 0.471033660 0.550151710 0.882133140 H12 H 0.450752270 0.550238170 0.485921020 H13 H 0.239833920 1.159257090 0.301990580 H14 H 0.260124840 1.159188680 0.698210150 #END data_TH5_02276 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.0453 _cell_length_b 21.7807 _cell_length_c 14.094 _cell_angle_alpha 90.0 _cell_angle_beta 83.2568 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.060700780 0.631580170 0.145261430 C2 C 0.183346350 0.740925340 0.365156360 C3 C 0.085587700 0.513108340 0.154455020 C4 C 0.062699900 0.458912910 0.206676570 C5 C 0.048001050 0.673724240 0.306991680 C6 C -0.001737050 0.460888410 0.296163220 C7 C 0.247781420 0.738952010 0.275669910 C8 C -0.043350530 0.517061470 0.333523050 C9 C -0.056698580 0.657157070 0.140528750 C10 C 0.211819450 0.704076900 0.201509370 C11 C -0.058553030 0.635236940 0.310876350 C12 C -0.020359590 0.570331720 0.281509010 C13 C -0.210582420 0.699433590 0.067638390 C14 C 0.044191940 0.568352480 0.191859730 C15 C -0.100766460 0.677126930 0.059643950 C16 C 0.112553770 0.671746050 0.217344070 C17 C 0.082877860 0.708026900 0.380579460 C18 C -0.229703390 0.681086690 0.238709400 C19 C -0.121251310 0.659138430 0.230177610 C20 C -0.275017160 0.701413300 0.157125230 C21 C -0.436654770 0.745076230 0.086179170 C22 C -0.366067870 0.742909610 -0.011849320 C23 C 0.390296740 0.808140580 0.331430700 C24 C 0.319714890 0.810297810 0.429463660 C25 C 0.014353340 0.348175290 0.315636840 C26 C 0.084949100 0.346011970 0.217610940 N1 N 0.102395610 0.402034520 0.172284690 N2 N -0.022425640 0.405861060 0.345633130 N3 N -0.259035410 0.720119360 -0.011600370 N4 N -0.383853630 0.723956500 0.161749900 N5 N 0.347142480 0.772386030 0.263519300 N6 N 0.222318480 0.776213070 0.436863810 O1 O -0.402137190 0.760000020 -0.083741520 O2 O -0.531536660 0.763961370 0.095952690 O3 O 0.477267900 0.835855780 0.315378250 O4 O 0.347888950 0.839804000 0.495088480 O5 O -0.007114140 0.302499070 0.362760790 O6 O 0.122307230 0.298534230 0.183070190 H1 H 0.110806090 0.630045670 0.075679510 H2 H 0.135551120 0.511075120 0.085249370 H3 H -0.093144050 0.518086590 0.402863940 H4 H 0.262324730 0.702857250 0.132506090 H5 H -0.108652730 0.636774830 0.380460650 H6 H -0.051594990 0.675789050 -0.009964690 H7 H 0.033618800 0.709866470 0.450119340 H8 H -0.280290350 0.682814640 0.307646510 H9 H 0.394565980 0.771407920 0.199281960 H10 H 0.176683710 0.778080790 0.501871190 H11 H -0.431405820 0.725663580 0.225886940 H12 H -0.213521510 0.718974250 -0.076704350 H13 H 0.149064890 0.399883760 0.107767810 H14 H -0.068830980 0.406561660 0.410353490 #END data_TH5_02277 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 20.8647 _cell_length_b 20.8647 _cell_length_c 20.8647 _cell_angle_alpha 115.48 _cell_angle_beta 115.48 _cell_angle_gamma 115.48 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.657135420 0.289018320 0.192479260 C2 C 0.722715240 0.200800110 0.342771690 C3 C 0.670101630 0.435032040 0.280349960 C4 C 0.734262930 0.541370590 0.372027760 C5 C 0.779010980 0.320717530 0.333157490 C6 C 0.842780360 0.612777750 0.466673040 C7 C 0.614198760 0.129391120 0.248125250 C8 C 0.887248870 0.577920120 0.469740520 C9 C 0.724655110 0.307507670 0.175536640 C10 C 0.588217960 0.154083040 0.195861260 C11 C 0.857970200 0.421171750 0.367640840 C12 C 0.823349740 0.472831010 0.378894200 C13 C 0.761405880 0.287360140 0.078042580 C14 C 0.714636760 0.401295440 0.284077140 C15 C 0.688610200 0.261813490 0.079875590 C16 C 0.670298300 0.249180910 0.238341420 C17 C 0.805369480 0.296977710 0.385256190 C18 C 0.905753410 0.404691130 0.269258940 C19 C 0.833368190 0.379040860 0.270351920 C20 C 0.869921240 0.358760950 0.172685140 C21 C 0.912884080 0.341345210 0.076624440 C22 C 0.794009240 0.263125640 -0.027053340 C23 C 0.551092260 0.002428170 0.253592300 C24 C 0.669968940 0.080659760 0.357280780 C25 C 0.868079980 0.760496260 0.561770480 C26 C 0.749200750 0.682269650 0.458092810 N1 N 0.693395850 0.579490560 0.372606270 N2 N 0.903608180 0.717815720 0.555947780 N3 N 0.729297580 0.243570030 -0.016193280 N4 N 0.939507340 0.381881010 0.167142870 N5 N 0.534619360 0.034654190 0.208736910 N6 N 0.744830430 0.172978050 0.392074140 O1 O 0.760092410 0.221940950 -0.111772480 O2 O 0.978006720 0.365340670 0.078284540 O3 O 0.477654640 -0.081183810 0.214514820 O4 O 0.695570180 0.062231370 0.404596410 O5 O 0.925900700 0.852661520 0.642371020 O6 O 0.707975620 0.709258050 0.452319150 H1 H 0.572754680 0.233491820 0.118885030 H2 H 0.586188540 0.380400830 0.207487840 H3 H 0.971342160 0.633841280 0.543411530 H4 H 0.503954820 0.098254010 0.122641000 H5 H 0.942348460 0.476692490 0.441235010 H6 H 0.604776020 0.206448300 0.006162550 H7 H 0.889114810 0.351701610 0.458565270 H8 H 0.989924610 0.459868900 0.342073270 H9 H 0.455884060 -0.017708230 0.140450700 H10 H 0.822822430 0.223754390 0.460487810 H11 H 1.018114190 0.433312110 0.234841820 H12 H 0.651176060 0.191868800 -0.085186450 H13 H 0.615156930 0.528848370 0.304847750 H14 H 0.982100470 0.770308970 0.624878370 #END data_TH5_02278 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 10.9498 _cell_length_b 11.5567 _cell_length_c 34.866 _cell_angle_alpha 36.0151 _cell_angle_beta 115.4205 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.135320160 0.205758470 0.330058600 C2 C 0.263268820 -0.531433800 0.555185420 C3 C -0.085693790 0.518572610 0.162328800 C4 C -0.256765910 0.663262070 0.084517690 C5 C 0.068282320 -0.068394930 0.413863420 C6 C -0.383735840 0.661075020 0.085284220 C7 C 0.390241270 -0.529250720 0.554421670 C8 C -0.339764750 0.514190280 0.163863670 C9 C 0.092209740 0.306569080 0.338459020 C10 C 0.355533670 -0.294676210 0.482778160 C11 C -0.099663630 0.201707170 0.331478480 C12 C -0.170611680 0.371939830 0.240363230 C13 C 0.110546630 0.480317790 0.352276420 C14 C -0.043413420 0.374135100 0.239594460 C15 C 0.164789820 0.393805420 0.344923730 C16 C 0.195482170 -0.066206270 0.413096730 C17 C 0.101452010 -0.299046220 0.484307900 C18 C -0.089264710 0.389403700 0.346468350 C19 C -0.034984990 0.304369600 0.339230550 C20 C -0.016413300 0.478114490 0.353049750 C21 C -0.003469800 0.657133420 0.367317110 C22 C 0.135614160 0.659538220 0.366473430 C23 C 0.597190060 -1.006450920 0.700070900 C24 C 0.458087920 -1.008839280 0.700902610 C25 C -0.609579830 0.958936210 -0.074517290 C26 C -0.470484210 0.961315220 -0.075353500 N1 N -0.306286740 0.812085810 0.004877270 N2 N -0.552244210 0.807846500 0.006362320 N3 N 0.179470170 0.570182980 0.358977860 N4 N -0.066465420 0.565905210 0.360479600 N5 N 0.549368230 -0.764967860 0.626317890 N6 N 0.303412810 -0.769200560 0.627802380 O1 O 0.201402350 0.734493810 0.372002270 O2 O -0.053576700 0.730128450 0.373531690 O3 O 0.738093390 -1.202545460 0.759886650 O4 O 0.483091670 -1.206917770 0.761404130 O5 O -0.758258180 1.080920490 -0.140156490 O6 O -0.503270880 1.085260330 -0.141685150 H1 H 0.234052000 0.207452460 0.329465210 H2 H 0.011610990 0.521603060 0.161020320 H3 H -0.439034260 0.513825290 0.163743310 H4 H 0.454719950 -0.295118370 0.482836150 H5 H -0.198386180 0.199992200 0.332078620 H6 H 0.263155840 0.396310840 0.344388740 H7 H 0.004062480 -0.302872100 0.485552990 H8 H -0.187458770 0.388493930 0.347132070 H9 H 0.642352490 -0.766456850 0.626703940 H10 H 0.213007260 -0.773836970 0.629286430 H11 H -0.158031670 0.565477990 0.361124930 H12 H 0.271284500 0.572907110 0.358518250 H13 H -0.216002560 0.815550090 0.003302150 H14 H -0.645346090 0.808178430 0.005888230 #END data_TH5_02279 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.1558 _cell_length_b 14.3278 _cell_length_c 26.3684 _cell_angle_alpha 90.0 _cell_angle_beta 57.9614 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.184029530 0.864835000 0.785023830 C2 C 0.129886310 1.035653190 0.678891300 C3 C 0.287071480 0.925401600 0.802393710 C4 C 0.311222370 0.995889980 0.825086710 C5 C 0.123863610 0.998880660 0.770369360 C6 C 0.266572650 1.074745790 0.852348550 C7 C 0.174533400 0.956796520 0.651629850 C8 C 0.197726660 1.083196980 0.856944240 C9 C 0.107591090 0.840729920 0.839613840 C10 C 0.193866570 0.898748830 0.684097620 C11 C 0.101395330 1.010774970 0.835477210 C12 C 0.174318260 1.013302950 0.834425630 C13 C 0.009337600 0.742438870 0.913120980 C14 C 0.219048010 0.934303710 0.807115600 C15 C 0.081209100 0.752569010 0.862423920 C16 C 0.168592900 0.919882640 0.743058320 C17 C 0.104522270 1.056547200 0.738650570 C18 C -0.008139920 0.910359240 0.916972200 C19 C 0.062859180 0.919727780 0.866923970 C20 C -0.035314340 0.821293230 0.940380560 C21 C -0.138676740 0.723670090 1.017428830 C22 C -0.089763440 0.637288220 0.987565820 C23 C 0.182817340 0.990998860 0.556063650 C24 C 0.133913220 1.077389290 0.585926210 C25 C 0.359504710 1.141931240 0.872132430 C26 C 0.408419410 1.055551110 0.842263800 N1 N 0.379293760 0.990396040 0.821482190 N2 N 0.292802230 1.143151310 0.874291120 N3 N -0.019952370 0.655200740 0.937916790 N4 N -0.106450900 0.807953460 0.990721300 N5 N 0.198512520 0.938684680 0.592098290 N6 N 0.112019790 1.091435830 0.644908800 O1 O -0.111190500 0.559440450 1.006402590 O2 O -0.200848450 0.717789170 1.061150710 O3 O 0.205721890 0.970682090 0.504703120 O4 O 0.116082040 1.129053050 0.559442990 O5 O 0.378390830 1.204114690 0.892191330 O6 O 0.468061670 1.045772480 0.837432510 H1 H 0.218747070 0.803518700 0.763824860 H2 H 0.322058410 0.864640630 0.781374500 H3 H 0.163588690 1.144524040 0.878129380 H4 H 0.228458170 0.837876400 0.662572190 H5 H 0.066677580 1.072092510 0.856672230 H6 H 0.115322500 0.691074170 0.841660260 H7 H 0.069985120 1.117758690 0.759333330 H8 H -0.043157890 0.970948430 0.938411770 H9 H 0.230790580 0.881980820 0.571807510 H10 H 0.079820030 1.148626320 0.663990120 H11 H -0.139345330 0.864245180 1.010895280 H12 H 0.011639280 0.597604860 0.918716050 H13 H 0.412153090 0.933866310 0.801906350 H14 H 0.261172450 1.200505290 0.894094930 #END data_TH5_02280 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 10.9011 _cell_length_b 21.5173 _cell_length_c 13.1271 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.526631900 0.749982600 0.630810400 C2 C 0.335257690 0.903480020 0.768646270 C3 C 0.765043440 0.749953330 0.641521290 C4 C 0.869736480 0.749948970 0.703454410 C5 C 0.445061900 0.806660100 0.777381600 C6 C 0.857597640 0.749946680 0.809766110 C7 C 0.347391970 0.903481730 0.662335280 C8 C 0.740753440 0.749950710 0.854255660 C9 C 0.457146280 0.693321640 0.670865480 C10 C 0.408841300 0.854663650 0.613478290 C11 C 0.504165090 0.749978990 0.827563280 C12 C 0.637910800 0.749957680 0.792565120 C13 C 0.347207680 0.596533640 0.662298140 C14 C 0.650071640 0.749958690 0.686061240 C15 C 0.408715690 0.645338610 0.613456380 C16 C 0.457220890 0.806662430 0.670878660 C17 C 0.384556990 0.854659670 0.826216170 C18 C 0.384412710 0.645336580 0.826187210 C19 C 0.444981080 0.693320170 0.777369240 C20 C 0.335060850 0.596533060 0.768608680 C21 C 0.221184440 0.496764020 0.764754310 C22 C 0.234486930 0.496765790 0.648295340 C23 C 0.234751380 1.003275430 0.648353510 C24 C 0.221468360 1.003276510 0.764815450 C25 C 1.083455460 0.749955540 0.832669890 C26 C 1.096752890 0.749963070 0.716209390 N1 N 0.987737120 0.749952010 0.662483570 N2 N 0.964223330 0.749948710 0.868423630 N3 N 0.296697620 0.547049700 0.608054500 N4 N 0.273163390 0.547049950 0.813993860 N5 N 0.296932900 0.952984180 0.608104740 N6 N 0.273417620 0.952978180 0.814042300 O1 O 0.193240600 0.455570940 0.596097090 O2 O 0.168875060 0.455562410 0.809580090 O3 O 0.193521450 1.044477060 0.596160770 O4 O 0.169185510 1.044482680 0.809651370 O5 O 1.171415160 0.749973960 0.888545810 O6 O 1.195791170 0.749994210 0.675057670 H1 H 0.536067750 0.749985190 0.548145210 H2 H 0.775451290 0.749953030 0.559304450 H3 H 0.732368930 0.749950180 0.936631820 H4 H 0.417732360 0.855112150 0.531142040 H5 H 0.494723490 0.749980480 0.910228010 H6 H 0.417612580 0.644893470 0.531120370 H7 H 0.374652660 0.855103190 0.908472780 H8 H 0.374502150 0.644891210 0.908443320 H9 H 0.304964010 0.953624600 0.531276160 H10 H 0.263932450 0.953618010 0.890756480 H11 H 0.263668210 0.546406340 0.890707310 H12 H 0.304732620 0.546411020 0.531226030 H13 H 0.997959070 0.749963180 0.585827300 H14 H 0.956915270 0.749949250 0.945309350 #END data_TH5_02281 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.8838 _cell_length_b 14.3403 _cell_length_c 34.3307 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.363443730 0.217134830 0.608286330 C2 C 0.327454250 -0.036989380 0.542896230 C3 C 0.254322060 0.235091750 0.671645940 C4 C 0.230132070 0.200576230 0.708735700 C5 C 0.395037960 0.051244810 0.596818570 C6 C 0.280016240 0.120509400 0.722817260 C7 C 0.277573260 0.043076910 0.528813740 C8 C 0.354139950 0.074872890 0.699823370 C9 C 0.481216880 0.228376260 0.610935640 C10 C 0.286658330 0.127680190 0.548948480 C11 C 0.455765050 0.068953120 0.634346830 C12 C 0.377545740 0.109407260 0.663250480 C13 C 0.646289460 0.305559650 0.605255060 C14 C 0.327572910 0.189619900 0.649143800 C15 C 0.538107880 0.306679310 0.601078650 C16 C 0.345064810 0.131455440 0.582711240 C17 C 0.386476590 -0.032539490 0.577128270 C18 C 0.637929770 0.146461160 0.629251980 C19 C 0.531192280 0.148163610 0.625041280 C20 C 0.696174870 0.225491350 0.619333930 C21 C 0.868658890 0.301305440 0.614141840 C22 C 0.814011890 0.389015680 0.598717700 C23 C 0.205593340 -0.044121560 0.472567520 C24 C 0.260228890 -0.131834320 0.487996450 C25 C 0.181887980 0.128039690 0.784897620 C26 C 0.127235810 0.215745580 0.769470490 N1 N 0.156908390 0.243725620 0.732596610 N2 N 0.253538980 0.088624560 0.759874410 N3 N 0.707286910 0.382575680 0.595747350 N4 N 0.803922700 0.227469860 0.623018860 N5 N 0.219669460 0.035444240 0.494652800 N6 N 0.316302980 -0.119652840 0.521930470 O1 O 0.861488530 0.458433500 0.589869760 O2 O 0.961660040 0.297656960 0.618150370 O3 O 0.154106520 -0.045164320 0.443190540 O4 O 0.254250080 -0.205955390 0.471476530 O5 O 0.163131330 0.096176180 0.816675940 O6 O 0.062938630 0.256947650 0.788394270 H1 H 0.324655570 0.279391670 0.597335910 H2 H 0.215260190 0.297124390 0.661020060 H3 H 0.392304810 0.012942450 0.710998180 H4 H 0.247730660 0.189252950 0.537799400 H5 H 0.494550870 0.006692510 0.645294690 H6 H 0.500250790 0.369016680 0.590153810 H7 H 0.424782730 -0.094925950 0.587780280 H8 H 0.677306230 0.084834480 0.640123820 H9 H 0.183205590 0.092679710 0.484125660 H10 H 0.351874650 -0.178056100 0.531744240 H11 H 0.841040260 0.170163550 0.633149750 H12 H 0.672357420 0.440905250 0.585540000 H13 H 0.120227800 0.301609220 0.722820420 H14 H 0.288912250 0.030877100 0.770437940 #END data_TH5_02282 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.674 _cell_length_b 10.7996 _cell_length_c 18.1036 _cell_angle_alpha 90.0 _cell_angle_beta 48.3934 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.708928960 0.742551910 0.280932050 C2 C 0.774874350 0.506632720 0.050940520 C3 C 0.650719000 0.636653070 0.441892910 C4 C 0.670342830 0.552992740 0.485645130 C5 C 0.811879280 0.597870860 0.143397090 C6 C 0.757687370 0.489034880 0.427170960 C7 C 0.687532020 0.570592860 0.109411310 C8 C 0.825497950 0.508667590 0.324883370 C9 C 0.795587150 0.828798520 0.225477280 C10 C 0.662431310 0.648639480 0.185326760 C11 C 0.870578940 0.624183580 0.172711900 C12 C 0.805546470 0.591398350 0.282304820 C13 C 0.880373420 1.022458570 0.173072240 C14 C 0.718044820 0.655473680 0.340884980 C15 C 0.793943310 0.956789700 0.228739140 C16 C 0.724378070 0.661944420 0.201975280 C17 C 0.837212290 0.520651340 0.068319800 C18 C 0.968722700 0.828811000 0.111722100 C19 C 0.883090210 0.764725740 0.166894230 C20 C 0.967718180 0.958502250 0.114592690 C21 C 1.059200060 1.155125860 0.057847680 C22 C 0.963517700 1.225187370 0.121906740 C23 C 0.645309570 0.479560790 0.016830690 C24 C 0.740987050 0.409485050 -0.047216820 C25 C 0.712592850 0.380378580 0.573646210 C26 C 0.616907060 0.450434720 0.637701280 N1 N 0.604982860 0.530585670 0.587080750 N2 N 0.774180040 0.406688710 0.473808730 N3 N 0.882753630 1.151467670 0.173708630 N4 N 1.051953740 1.027574410 0.060421970 N5 N 0.627726880 0.553884470 0.089511550 N6 N 0.796924210 0.429993720 -0.023759770 O1 O 0.959714830 1.336822700 0.126308460 O2 O 1.135109740 1.208391370 0.008895300 O3 O 0.589746510 0.469914890 0.004122480 O4 O 0.765130270 0.341445500 -0.113276610 O5 O 0.732099840 0.307563900 0.608593180 O6 O 0.556690570 0.435976990 0.726013600 H1 H 0.641012460 0.792283890 0.326397770 H2 H 0.582886490 0.685694760 0.487825030 H3 H 0.892890850 0.458683620 0.280285210 H4 H 0.594646850 0.697727890 0.230165750 H5 H 0.938494130 0.574448270 0.127241550 H6 H 0.726718760 1.007190780 0.273767730 H7 H 0.904656950 0.470722480 0.022627480 H8 H 1.036727110 0.780193310 0.066210330 H9 H 0.564411440 0.599472740 0.131120400 H10 H 0.859751810 0.383199170 -0.066593190 H11 H 1.115589810 0.982673470 0.017848580 H12 H 0.820240700 1.198936790 0.215585870 H13 H 0.541585970 0.576078560 0.630264650 H14 H 0.836935720 0.359819780 0.432543260 #END data_TH5_02283 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 23.6446 _cell_length_b 19.7887 _cell_length_c 12.6166 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.062000800 0.928589900 0.492963280 C2 C 0.211420950 0.900438760 0.303027000 C3 C -0.030833050 0.871137550 0.428396970 C4 C -0.059024300 0.811079840 0.402507370 C5 C 0.142545340 0.862297130 0.429949150 C6 C -0.030824250 0.748972110 0.410425740 C7 C 0.183222720 0.962546960 0.295110840 C8 C 0.025596910 0.746857380 0.444238750 C9 C 0.082763480 0.913574030 0.605260330 C10 C 0.134365060 0.974430230 0.355140910 C11 C 0.114191790 0.813646400 0.507617270 C12 C 0.053103460 0.806372440 0.469629540 C13 C 0.097821410 0.932908580 0.791363360 C14 C 0.024852070 0.868592300 0.461698910 C15 C 0.076125860 0.954216060 0.693563350 C16 C 0.114295240 0.924516950 0.422016930 C17 C 0.190793120 0.850146570 0.370983490 C18 C 0.132560390 0.829940870 0.709407530 C19 C 0.111016470 0.851355120 0.613192900 C20 C 0.126024880 0.870803430 0.799281070 C21 C 0.142860170 0.887822490 0.991482010 C22 C 0.111966270 0.955857130 0.982807660 C23 C 0.252906150 1.004775230 0.163928500 C24 C 0.283793750 0.936734860 0.172593050 C25 C -0.115957230 0.686784750 0.349752210 C26 C -0.146847850 0.754821980 0.341069860 N1 N -0.115132170 0.810806730 0.368519580 N2 N -0.060504880 0.690495670 0.383856480 N3 N 0.092291450 0.971923140 0.882797330 N4 N 0.146927730 0.851617200 0.898134040 N5 N 0.205237080 1.011120610 0.226512790 N6 N 0.259863650 0.890811110 0.241854370 O1 O 0.105495380 0.992449960 1.058401610 O2 O 0.162118290 0.867729730 1.074305950 O3 O 0.269372430 1.049333890 0.106318330 O4 O 0.325989150 0.924604090 0.122192030 O5 O -0.138792520 0.633990280 0.328131180 O6 O -0.195417490 0.758712530 0.312204820 H1 H 0.040074610 0.976883950 0.486805640 H2 H -0.053049590 0.918950830 0.421998110 H3 H 0.047040470 0.698514830 0.450093540 H4 H 0.112852780 1.022683610 0.348425400 H5 H 0.136121310 0.765354230 0.513769850 H6 H 0.054362490 1.002381600 0.688290860 H7 H 0.212940800 0.802244420 0.376530130 H8 H 0.154462940 0.781954340 0.716392830 H9 H 0.185331460 1.056224340 0.219960130 H10 H 0.280681110 0.846211490 0.246729370 H11 H 0.167391650 0.806895980 0.905086530 H12 H 0.072028160 1.016902200 0.878311350 H13 H -0.136049760 0.855276700 0.362393570 H14 H -0.040696900 0.645264700 0.389178110 #END data_TH5_02284 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 20.1857 _cell_length_b 20.1857 _cell_length_c 20.1857 _cell_angle_alpha 65.8774 _cell_angle_beta 65.8774 _cell_angle_gamma 65.8774 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.989073210 0.703215570 0.489914370 C2 C 0.745124000 0.784282580 0.557862700 C3 C 1.062932520 0.801450130 0.442747160 C4 C 1.077895920 0.854304910 0.458882690 C5 C 0.866276190 0.744969670 0.579085860 C6 C 1.041533460 0.867429770 0.530093490 C7 C 0.781485290 0.771155490 0.486653650 C8 C 0.990167990 0.827715390 0.585242190 C9 C 1.006059340 0.632034390 0.555171230 C10 C 0.860791410 0.744758020 0.461678360 C11 C 0.921775610 0.727506020 0.621705410 C12 C 0.975726600 0.775652590 0.568842070 C13 C 1.061398510 0.500922810 0.615081460 C14 C 1.012155970 0.762502900 0.497503080 C15 C 1.051678850 0.560471880 0.549262630 C16 C 0.902703490 0.731820540 0.507747340 C17 C 0.788028880 0.771024980 0.604174920 C18 C 0.978910650 0.586731820 0.691758070 C19 C 0.969629020 0.645181880 0.626511330 C20 C 1.025032260 0.514045760 0.686292590 C21 C 1.080378840 0.379517200 0.751377870 C22 C 1.120214330 0.365140970 0.673369310 C23 C 0.658304330 0.811048180 0.461451470 C24 C 0.618471650 0.825435290 0.539456330 C25 C 1.107577800 0.962688280 0.493609030 C26 C 1.147406850 0.948314820 0.415598220 N1 N 1.128555270 0.895090300 0.405734510 N2 N 1.058115540 0.920516230 0.543678720 N3 N 1.106748590 0.427735170 0.612310740 N4 N 1.036299220 0.453155840 0.750257660 N5 N 0.736564270 0.785110820 0.442469440 N6 N 0.666127280 0.810533340 0.580413510 O1 O 1.160375810 0.303343180 0.666346780 O2 O 1.087363820 0.329699710 0.809343450 O3 O 0.623317190 0.821776930 0.419958680 O4 O 0.550299540 0.848159180 0.562947620 O5 O 1.118957200 1.007766400 0.509630100 O6 O 1.191963460 0.981423550 0.366622830 H1 H 1.017345980 0.693009550 0.434543070 H2 H 1.091385460 0.791710810 0.387445310 H3 H 0.962321520 0.838299500 0.640188040 H4 H 0.888380920 0.734779850 0.406455910 H5 H 0.893497400 0.737713260 0.677076030 H6 H 1.080085240 0.549709600 0.494412850 H7 H 0.759322390 0.781364820 0.659202750 H8 H 0.951013030 0.596286710 0.747158860 H9 H 0.762020080 0.775888170 0.390908240 H10 H 0.639068430 0.820275170 0.631695260 H11 H 1.010407970 0.461763910 0.802078130 H12 H 1.133372280 0.417388370 0.561283850 H13 H 1.155240940 0.886229300 0.354050590 H14 H 1.032291510 0.930605190 0.594844560 #END data_TH5_02285 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 18.1769 _cell_length_b 16.2326 _cell_length_c 22.3327 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.830091110 0.358617310 0.360475420 C2 C 0.872875840 0.360169720 0.170873920 C3 C 0.942896370 0.349734830 0.431967300 C4 C 1.008961280 0.385057200 0.451621030 C5 C 0.868493870 0.425516310 0.267478610 C6 C 1.034068460 0.458758470 0.426072960 C7 C 0.847766410 0.286469650 0.196420800 C8 C 0.993138270 0.497212970 0.380843330 C9 C 0.776058950 0.429924490 0.368518540 C10 C 0.832979070 0.282495110 0.257931430 C11 C 0.876557230 0.495017180 0.313192380 C12 C 0.927996600 0.461929000 0.361709900 C13 C 0.665562420 0.498361270 0.400749800 C14 C 0.902843290 0.388095370 0.387305010 C15 C 0.708725010 0.426998170 0.397274090 C16 C 0.843340760 0.351682530 0.293072080 C17 C 0.883223810 0.429976200 0.206809400 C18 C 0.758960270 0.574474340 0.346146440 C19 C 0.801209950 0.503758650 0.342922420 C20 C 0.690666620 0.572061110 0.375198360 C21 C 0.577949850 0.646054740 0.407231350 C22 C 0.550448100 0.565318970 0.435219960 C23 C 0.851092430 0.215667100 0.098035380 C24 C 0.878605690 0.296401620 0.070050270 C25 C 1.144638880 0.459062820 0.491160310 C26 C 1.117137770 0.378322360 0.519143840 N1 N 1.051443870 0.348930990 0.496481800 N2 N 1.100080900 0.491699430 0.446991270 N3 N 0.597294880 0.498782610 0.429213090 N4 N 0.645924420 0.641549530 0.379714020 N5 N 0.838253510 0.218560320 0.158988060 N6 N 0.886887540 0.361329020 0.109499380 O1 O 0.491952630 0.560788710 0.460607130 O2 O 0.542372420 0.708789210 0.409310250 O3 O 0.841490890 0.154256310 0.068563600 O4 O 0.891934890 0.302250250 0.017264880 O5 O 1.201266800 0.491357630 0.506870300 O6 O 1.150857300 0.343344790 0.558163670 H1 H 0.810567530 0.301308770 0.380339450 H2 H 0.923947890 0.292669390 0.452041670 H3 H 1.013063520 0.554250320 0.361362050 H4 H 0.813564260 0.225141340 0.277262770 H5 H 0.896080450 0.552322980 0.293323960 H6 H 0.688782780 0.370261090 0.417202200 H7 H 0.902678470 0.486728610 0.186587350 H8 H 0.777884570 0.631840490 0.326514430 H9 H 0.820147020 0.164907930 0.176796570 H10 H 0.905051330 0.414118230 0.090412580 H11 H 0.663321940 0.695224960 0.361478850 H12 H 0.578431350 0.446013090 0.447874450 H13 H 1.034022140 0.295681840 0.515350920 H14 H 1.118916950 0.544899240 0.428967690 #END data_TH5_02286 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.2186 _cell_length_b 21.5589 _cell_length_c 30.6209 _cell_angle_alpha 90.0 _cell_angle_beta 60.8207 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.286845390 1.284822490 0.915720200 C2 C 0.510337190 1.129177890 0.831051850 C3 C 0.401428610 1.375538140 0.932823460 C4 C 0.493898760 1.421622320 0.912978800 C5 C 0.434937770 1.233711800 0.837708270 C6 C 0.566745540 1.428682990 0.861031600 C7 C 0.437488110 1.122115960 0.882998300 C8 C 0.547201030 1.389665730 0.828874840 C9 C 0.208573900 1.299593380 0.890446690 C10 C 0.362974560 1.171288020 0.912380060 C11 C 0.421664470 1.297888910 0.819580490 C12 C 0.455741450 1.344301220 0.848776010 C13 C 0.022098770 1.319699940 0.884890780 C14 C 0.382761290 1.337228630 0.900817130 C15 C 0.079699910 1.306031970 0.913669030 C16 C 0.361959230 1.226637780 0.889748770 C17 C 0.508750260 1.185419000 0.808430310 C18 C 0.225464710 1.320153890 0.809720890 C19 C 0.281551410 1.306664620 0.838405230 C20 C 0.094943460 1.326756370 0.832943380 C21 C -0.093857290 1.347818860 0.824786040 C22 C -0.173655920 1.340086630 0.881691990 C23 C 0.511777720 1.014028690 0.878566900 C24 C 0.591591120 1.021766730 0.821661330 C25 C 0.684738530 1.515992420 0.871136410 C26 C 0.604944290 1.508254420 0.928042580 N1 N 0.516561610 1.461453810 0.943561400 N2 N 0.657677500 1.475130830 0.842932750 N3 N -0.107405880 1.326670050 0.906415470 N4 N 0.033705150 1.340337050 0.805785230 N5 N 0.441937660 1.065365020 0.903911350 N6 N 0.583047390 1.079042960 0.803283780 O1 O -0.286292520 1.345421200 0.903051410 O2 O -0.140010650 1.359606040 0.798737950 O3 O 0.510629250 0.966311340 0.899417350 O4 O 0.656949100 0.980499020 0.795102930 O5 O 0.765287730 1.555116450 0.852627140 O6 O 0.619022610 1.540927440 0.956943960 H1 H 0.230201410 1.279330650 0.956112690 H2 H 0.345546020 1.370462150 0.973092270 H3 H 0.604105670 1.395519440 0.788718480 H4 H 0.306932160 1.165340420 0.952561790 H5 H 0.478311080 1.303375920 0.779187650 H6 H 0.022451280 1.300662030 0.953856700 H7 H 0.565487180 1.190403010 0.768186680 H8 H 0.280995890 1.325707910 0.769482400 H9 H 0.389825590 1.059572770 0.941379170 H10 H 0.636156350 1.083452280 0.765727240 H11 H 0.085072670 1.345569000 0.768236010 H12 H -0.161246630 1.321702950 0.943891460 H13 H 0.464705940 1.456908260 0.981154940 H14 H 0.711022520 1.480788110 0.805501090 #END data_TH5_02287 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.4075 _cell_length_b 20.9718 _cell_length_c 23.576 _cell_angle_alpha 90.0 _cell_angle_beta 82.9988 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.785535470 0.903051750 0.857115690 C2 C 0.665535750 1.072237160 0.782546140 C3 C 0.704717340 0.874527350 0.961101510 C4 C 0.612400490 0.859401520 0.999056090 C5 C 0.649437370 0.962442360 0.811868550 C6 C 0.510414540 0.855979690 0.979365030 C7 C 0.767522500 1.075658910 0.802234980 C8 C 0.500638350 0.867682030 0.921699360 C9 C 0.780794130 0.852916510 0.810421180 C10 C 0.810499210 1.022011530 0.826885940 C11 C 0.596788510 0.896719700 0.820672670 C12 C 0.592168880 0.882582040 0.884530900 C13 C 0.846562150 0.769756120 0.744902310 C14 C 0.694339520 0.886008780 0.904257340 C15 C 0.864397370 0.813399180 0.787787160 C16 C 0.751607290 0.965870580 0.831594290 C17 C 0.606415410 1.015164030 0.787485580 C18 C 0.660325550 0.806556140 0.748379860 C19 C 0.678625010 0.849489850 0.790692750 C20 C 0.744579250 0.766337000 0.725208190 C21 C 0.807593690 0.680453290 0.656756870 C22 C 0.919312750 0.684200390 0.678329480 C23 C 0.788900420 1.188989910 0.772919740 C24 C 0.677171950 1.185243220 0.751355870 C25 C 0.421175810 0.828412280 1.076163620 C26 C 0.532896410 0.832165790 1.097735280 N1 N 0.618340560 0.847409980 1.056760450 N2 N 0.420779520 0.840782490 1.018616790 N3 N 0.928020540 0.728842880 0.720642230 N4 N 0.730465310 0.722221350 0.682490280 N5 N 0.823493090 1.133395900 0.796460000 N6 N 0.625935660 1.126766000 0.758315510 O1 O 0.993880870 0.650367170 0.659436810 O2 O 0.789082310 0.643490710 0.619899300 O3 O 0.842265490 1.237276660 0.769403300 O4 O 0.637447010 1.230410480 0.729880500 O5 O 0.339793960 0.815550950 1.107538390 O6 O 0.544591540 0.822438090 1.147083400 H1 H 0.864837750 0.905713640 0.872425760 H2 H 0.783289010 0.877051730 0.976780510 H3 H 0.421313000 0.864911870 0.906893550 H4 H 0.889520570 1.025166840 0.841993950 H5 H 0.517487320 0.894062560 0.805360880 H6 H 0.943646610 0.815663140 0.802731020 H7 H 0.527542000 1.013020420 0.772106590 H8 H 0.581683090 0.803527360 0.732832370 H9 H 0.897249540 1.136592480 0.810481520 H10 H 0.552391600 1.125021430 0.743905180 H11 H 0.657255030 0.719198830 0.667836220 H12 H 1.002104700 0.730764170 0.734426870 H13 H 0.691442760 0.849714200 1.071610240 H14 H 0.346588630 0.838137180 1.005026890 #END data_TH5_02288 loop_ _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 21.0486 _cell_length_b 7.2521 _cell_length_c 17.9769 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.027051310 0.920770880 0.001421310 C2 C 0.117654900 0.521923080 -0.140742170 C3 C -0.096502580 0.934576110 -0.000311890 C4 C -0.154120750 0.842200410 0.011334180 C5 C 0.060508370 0.607470900 -0.030125620 C6 C -0.154107840 0.657715390 0.034611000 C7 C 0.117644310 0.706406790 -0.164018090 C8 C -0.096476930 0.565411780 0.046263820 C9 C 0.060513930 0.892671700 0.076032450 C10 C 0.088822190 0.841968530 -0.119903840 C11 C 0.027075840 0.579340550 0.044499430 C12 C -0.039827090 0.657617870 0.034635660 C13 C 0.117682980 0.978270780 0.186628680 C14 C -0.039840030 0.842437520 0.011318220 C15 C 0.088848320 1.027361910 0.119222510 C16 C 0.060496300 0.792287560 -0.053444330 C17 C 0.088844710 0.472800140 -0.073325900 C18 C 0.088880870 0.658201390 0.165797000 C19 C 0.060529130 0.707852060 0.099350480 C20 C 0.117700070 0.793785160 0.209903420 C21 C 0.176621980 0.873386390 0.324995230 C22 C 0.176605260 1.075481530 0.299497430 C23 C 0.176562100 0.626865830 -0.279121460 C24 C 0.176568600 0.424765660 -0.253626610 C25 C -0.271905380 0.648820490 0.035695060 C26 C -0.271919400 0.850912480 0.010190430 N1 N -0.212554620 0.928602060 0.000416880 N2 N -0.212530030 0.571228870 0.045505900 N3 N 0.146903280 1.108564960 0.232255830 N4 N 0.146938450 0.751187050 0.277341000 N5 N 0.146856440 0.749025600 -0.231469140 N6 N 0.146881960 0.391658880 -0.186377540 O1 O 0.200930610 1.196168400 0.335940110 O2 O 0.200951220 0.825711530 0.382686310 O3 O 0.200894390 0.674577320 -0.336806030 O4 O 0.200899290 0.304098820 -0.290074870 O5 O -0.320539990 0.564582430 0.046288010 O6 O -0.320565700 0.935039190 -0.000472860 H1 H 0.027042820 1.064220470 -0.016679030 H2 H -0.097038570 1.077388430 -0.018328320 H3 H -0.096993520 0.422599450 0.064281050 H4 H 0.089075360 0.984383890 -0.138432830 H5 H 0.027087330 0.435887340 0.062595100 H6 H 0.089098300 1.170569030 0.101714330 H7 H 0.089118820 0.329594940 -0.055815800 H8 H 0.089158070 0.515783380 0.184322540 H9 H 0.147229450 0.881682140 -0.249007670 H10 H 0.147265630 0.257868950 -0.170301430 H11 H 0.147327090 0.618533620 0.294883310 H12 H 0.147274020 1.242354530 0.216178470 H13 H -0.213321460 1.061815380 -0.016403020 H14 H -0.213279070 0.438004100 0.062312200 #END data_TH5_02289 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.1951 _cell_length_b 7.6266 _cell_length_c 14.8828 _cell_angle_alpha 81.8017 _cell_angle_beta 103.618 _cell_angle_gamma 87.9441 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.148750350 0.367514500 0.753138860 C2 C -0.016699330 -0.043778800 0.614049060 C3 C 0.149860600 0.360428560 0.928715150 C4 C 0.181317380 0.266968020 1.020106600 C5 C 0.139673110 0.064172440 0.717766750 C6 C 0.239116590 0.098656590 1.037855290 C7 C -0.074497140 0.124532020 0.596297370 C8 C 0.265516270 0.023627660 0.964230850 C9 C 0.261836080 0.370041430 0.725572230 C10 C -0.024607050 0.263287140 0.639703790 C11 C 0.255719380 0.056016840 0.785985630 C12 C 0.234149910 0.116778060 0.874241290 C13 C 0.413154690 0.496247000 0.665605210 C14 C 0.176248240 0.285395280 0.856460840 C15 C 0.307951790 0.516774950 0.686969570 C16 C 0.081769890 0.232786550 0.699984900 C17 C 0.091052550 -0.073517440 0.675224820 C18 C 0.423604840 0.179978380 0.722474860 C19 C 0.319738500 0.201424750 0.743349600 C20 C 0.470950690 0.327934990 0.683347440 C21 C 0.629635120 0.450148960 0.622376270 C22 C 0.566320160 0.634526510 0.602937310 C23 C -0.238378190 0.021145230 0.488539620 C24 C -0.175066510 -0.163239680 0.507992800 C25 C 0.247016510 0.071762390 1.207364210 C26 C 0.183691660 0.256135200 1.187919880 N1 N 0.156788480 0.336481490 1.095446850 N2 N 0.268751500 0.010438300 1.129828760 N3 N 0.463409980 0.639715760 0.626624690 N4 N 0.575367400 0.313668530 0.660990810 N5 N -0.181501830 0.148125860 0.534960220 N6 N -0.069535840 -0.177910190 0.569341040 O1 O 0.604329390 0.765110080 0.569310130 O2 O 0.720401230 0.427131500 0.604959380 O3 O -0.331274900 0.051952120 0.436282490 O4 O -0.215222020 -0.286054400 0.471951900 O5 O 0.275490210 -0.012851110 1.285102820 O6 O 0.159396770 0.325121830 1.249457220 H1 H 0.103805970 0.498387930 0.739335590 H2 H 0.105144230 0.490637670 0.915729390 H3 H 0.310280000 -0.106748900 0.978723900 H4 H -0.070070970 0.393079040 0.625486690 H5 H 0.300657150 -0.074861060 0.799783700 H6 H 0.263907660 0.647648780 0.672958960 H7 H 0.135076280 -0.204305300 0.688485380 H8 H 0.469040660 0.050267330 0.735931900 H9 H -0.224271880 0.268956100 0.521451610 H10 H -0.028832850 -0.300169730 0.581476930 H11 H 0.618109270 0.192963790 0.673409650 H12 H 0.422672100 0.762094720 0.613408350 H13 H 0.115067910 0.457891580 1.083712420 H14 H 0.310519790 -0.111228550 1.143730980 #END data_TH5_02290 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 21.8099 _cell_length_b 16.6537 _cell_length_c 16.1174 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.252789090 0.030328720 0.197724080 C2 C 0.344421300 -0.176442510 0.299358410 C3 C 0.315410310 0.162930620 0.186559420 C4 C 0.366616250 0.202631810 0.153782440 C5 C 0.323587130 -0.083214140 0.188906870 C6 C 0.407682710 0.161292480 0.102284180 C7 C 0.303353700 -0.135105810 0.350855800 C8 C 0.397587220 0.080208320 0.083511220 C9 C 0.222419150 -0.002750000 0.119378920 C10 C 0.272274870 -0.067385850 0.320963470 C11 C 0.328791520 -0.046179620 0.102416090 C12 C 0.346934850 0.041483700 0.116126890 C13 C 0.140792430 -0.029336660 0.022843350 C14 C 0.305793490 0.082898220 0.167716860 C15 C 0.161416690 0.004742970 0.097271800 C16 C 0.282446400 -0.041801400 0.240497850 C17 C 0.354453900 -0.150105570 0.217911970 C18 C 0.243589280 -0.077985800 -0.005773710 C19 C 0.263559150 -0.044166830 0.067788620 C20 C 0.181857370 -0.070680770 -0.028652300 C21 C 0.099643130 -0.100012140 -0.130572240 C22 C 0.054657790 -0.054723920 -0.074159490 C23 C 0.322896910 -0.229280250 0.467111970 C24 C 0.367889740 -0.274559300 0.410700330 C25 C 0.472309440 0.282770160 0.085531120 C26 C 0.427325260 0.328054000 0.141950910 N1 N 0.378455120 0.283234500 0.170819880 N2 N 0.458007160 0.203154720 0.071062040 N3 N 0.079798760 -0.023537430 -0.002358490 N4 N 0.159347410 -0.103629870 -0.102111700 N5 N 0.294782140 -0.163420810 0.431432990 N6 N 0.374331360 -0.243499710 0.331673510 O1 O 0.001161010 -0.047158850 -0.091729160 O2 O 0.083626410 -0.130164530 -0.195146540 O3 O 0.313027810 -0.250125050 0.537596250 O4 O 0.395511070 -0.333121190 0.434189560 O5 O 0.516933810 0.314874660 0.056144820 O6 O 0.434475050 0.397883960 0.159576950 H1 H 0.220856580 0.062471110 0.237768720 H2 H 0.283899250 0.195483580 0.226358390 H3 H 0.429657760 0.048758760 0.043583540 H4 H 0.240581680 -0.035814630 0.361337880 H5 H 0.360724580 -0.078326540 0.062376170 H6 H 0.129251920 0.036625630 0.136690920 H7 H 0.386338990 -0.182536920 0.178554780 H8 H 0.275002060 -0.110113960 -0.046080460 H9 H 0.265261730 -0.134189340 0.469350420 H10 H 0.404127220 -0.273965490 0.295216100 H11 H 0.188461050 -0.133658510 -0.139940120 H12 H 0.049602200 0.006137370 0.034191830 H13 H 0.349207760 0.313877500 0.207926550 H14 H 0.488067080 0.174096350 0.033783810 #END data_TH5_02291 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 12.0236 _cell_length_b 42.4209 _cell_length_c 7.5106 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.872200320 0.649334830 0.025238740 C2 C 0.912305660 0.568161180 -0.312774470 C3 C 1.045879930 0.668703450 0.200790390 C4 C 1.155215930 0.680084680 0.194580130 C5 C 0.934620810 0.623316160 -0.247576070 C6 C 1.208105090 0.684477690 0.030105630 C7 C 0.859413350 0.563768120 -0.148304730 C8 C 1.151714910 0.677493150 -0.128329810 C9 C 0.811476790 0.672815750 -0.094696540 C10 C 0.844169180 0.589378010 -0.033027830 C11 C 0.970082700 0.657464650 -0.279157960 C12 C 1.043820770 0.666268920 -0.120988820 C13 C 0.669422480 0.709742500 -0.180487300 C14 C 0.990835240 0.661868590 0.043782890 C15 C 0.714605820 0.688926270 -0.054979830 C16 C 0.881635340 0.618915100 -0.082807050 C17 C 0.950009350 0.598168990 -0.362148720 C18 C 0.820430010 0.697714470 -0.384105200 C19 C 0.864458890 0.677215960 -0.259471620 C20 C 0.722306430 0.714134000 -0.344966320 C21 C 0.578364500 0.752404980 -0.441085780 C22 C 0.520430230 0.747593420 -0.260908550 C23 C 0.833913530 0.506710870 -0.207829820 C24 C 0.891864970 0.511522770 -0.387995490 C25 C 1.380032140 0.703450990 0.177849040 C26 C 1.322096980 0.698636210 0.358025050 N1 N 1.214455860 0.687334190 0.348821800 N2 N 1.316910510 0.695843560 0.030213360 N3 N 0.571990960 0.726562060 -0.147202200 N4 N 0.674433070 0.735068090 -0.465825650 N5 N 0.823245900 0.533512420 -0.104649640 N6 N 0.925696410 0.542022830 -0.423255930 O1 O 0.435815770 0.761304550 -0.222306930 O2 O 0.542026530 0.770128780 -0.552577970 O3 O 0.800273990 0.481234130 -0.160609210 O4 O 0.906518700 0.490054330 -0.490866120 O5 O 1.474125830 0.713195970 0.167041890 O6 O 1.367926710 0.704366730 0.497330020 H1 H 0.831073490 0.645918310 0.153127470 H2 H 1.005693260 0.665387590 0.328805520 H3 H 1.193414720 0.680977100 -0.254954730 H4 H 0.803125400 0.585722970 0.093991930 H5 H 1.011207760 0.660878740 -0.407050200 H6 H 0.673013590 0.685696730 0.071950840 H7 H 0.990846890 0.601315790 -0.489771690 H8 H 0.860713120 0.701283540 -0.511825400 H9 H 0.784898550 0.529975390 0.013684080 H10 H 0.963747840 0.544830420 -0.542455070 H11 H 0.711683260 0.738485300 -0.585165920 H12 H 0.532855350 0.723633700 -0.028999280 H13 H 1.177358190 0.684278020 0.468595420 H14 H 1.356195320 0.699135660 -0.087556800 #END data_TH5_02292 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 33.8986 _cell_length_b 14.5494 _cell_length_c 23.3055 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.325395730 0.436324810 0.117170150 C2 C 0.419926580 0.622405100 0.075647280 C3 C 0.264955440 0.503140500 0.171976900 C4 C 0.233787230 0.566390690 0.172684770 C5 C 0.355284090 0.558941390 0.060072580 C6 C 0.228217410 0.626283830 0.126270790 C7 C 0.425497260 0.562510640 0.122059600 C8 C 0.253810620 0.622991360 0.079101360 C9 C 0.318152150 0.385944120 0.060585560 C10 C 0.395692830 0.500504770 0.137459960 C11 C 0.315088100 0.547170390 0.031270950 C12 C 0.284497900 0.560357030 0.078754920 C13 C 0.309820270 0.256500010 -0.002468930 C14 C 0.290077300 0.500354360 0.125252280 C15 C 0.316805950 0.291821080 0.052535630 C16 C 0.360864380 0.498940100 0.106569640 C17 C 0.384545810 0.620357790 0.044583850 C18 C 0.305664880 0.411667140 -0.040341430 C19 C 0.312573700 0.445945160 0.014086960 C20 C 0.304253180 0.316392150 -0.048883710 C21 C 0.295399840 0.185769310 -0.116048900 C22 C 0.301499760 0.120160020 -0.065203850 C23 C 0.492394040 0.625110800 0.140278010 C24 C 0.486290070 0.690729660 0.089437730 C25 C 0.169941290 0.697174550 0.172998770 C26 C 0.176044770 0.631568810 0.223845530 N1 N 0.207623060 0.572068050 0.218707740 N2 N 0.196833810 0.688090450 0.128798270 N3 N 0.308171570 0.162228400 -0.012936120 N4 N 0.297388810 0.278248750 -0.102848930 N5 N 0.461154770 0.566921640 0.151748510 N6 N 0.450365070 0.682939500 0.061838610 O1 O 0.300496370 0.037712750 -0.070844050 O2 O 0.289307630 0.157982010 -0.164046340 O3 O 0.522451330 0.624797340 0.168059590 O4 O 0.511259920 0.745092720 0.074867280 O5 O 0.143452270 0.752613040 0.172034180 O6 O 0.154643230 0.632355070 0.265245910 H1 H 0.329727730 0.389753520 0.153260030 H2 H 0.269007240 0.457078580 0.208123880 H3 H 0.249240130 0.669660290 0.043391330 H4 H 0.400302440 0.454434550 0.173461160 H5 H 0.310759110 0.593744020 -0.004818510 H6 H 0.321077150 0.244861760 0.088175720 H7 H 0.380532080 0.667012810 0.008725410 H8 H 0.301317640 0.457434310 -0.076561750 H9 H 0.465605960 0.524087040 0.185365680 H10 H 0.446769080 0.726613400 0.028426410 H11 H 0.293311500 0.320640430 -0.136783880 H12 H 0.312139530 0.118119970 0.020163160 H13 H 0.211275740 0.529264300 0.252543260 H14 H 0.192439000 0.731781230 0.095597270 #END data_TH5_02293 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 34.6296 _cell_length_b 12.0879 _cell_length_c 12.1232 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.361172610 0.370173010 0.836543700 C2 C 0.256504920 0.329084230 1.023743360 C3 C 0.405493040 0.197852920 0.813242000 C4 C 0.409483050 0.089184920 0.774649930 C5 C 0.294501400 0.307446490 0.859052460 C6 C 0.378340950 0.036359090 0.722853470 C7 C 0.287646040 0.381913190 1.075538920 C8 C 0.343176030 0.092144680 0.709598040 C9 C 0.347478690 0.430581100 0.732906630 C10 C 0.322407230 0.397467190 1.018446930 C11 C 0.303537030 0.272407830 0.740684180 C12 C 0.339486350 0.199381570 0.747934660 C13 C 0.346632940 0.572050500 0.593384390 C14 C 0.370685000 0.252303650 0.799822740 C15 C 0.362632770 0.527130430 0.689637160 C16 C 0.325699170 0.360368500 0.910942290 C17 C 0.260090640 0.291753800 0.914798680 C18 C 0.300314050 0.421432910 0.585996880 C19 C 0.316279290 0.377662410 0.681018220 C20 C 0.315489250 0.519229840 0.541591810 C21 C 0.313162820 0.662571920 0.395346510 C22 C 0.347278510 0.720436830 0.452085300 C23 C 0.249934410 0.406711650 1.247715900 C24 C 0.215821220 0.348829680 1.190978630 C25 C 0.416872110 -0.134264200 0.694511670 C26 C 0.450986100 -0.076398440 0.751260670 N1 N 0.443924410 0.030560480 0.786084900 N2 N 0.383597930 -0.071771500 0.685749920 N3 N 0.360808110 0.669153300 0.546344300 N4 N 0.300477080 0.566833780 0.446016770 N5 N 0.282796790 0.417704640 1.183986840 N6 N 0.222471190 0.315376820 1.083648970 O1 O 0.361141520 0.804773430 0.416355240 O2 O 0.298608310 0.698689920 0.312336540 O3 O 0.247957750 0.440033840 1.341419050 O4 O 0.185425620 0.333916540 1.237416590 O5 O 0.419181630 -0.227791910 0.660217940 O6 O 0.481716040 -0.121719980 0.764256800 H1 H 0.385387130 0.411250560 0.876820770 H2 H 0.429779400 0.237996360 0.853219090 H3 H 0.319247420 0.050499720 0.669388370 H4 H 0.346339220 0.438458830 1.059302390 H5 H 0.279320700 0.231331990 0.700414170 H6 H 0.386737670 0.568670980 0.729088240 H7 H 0.235808050 0.250962170 0.875460220 H8 H 0.276201220 0.381196090 0.545262770 H9 H 0.305032740 0.456001720 1.222477980 H10 H 0.199732100 0.277366690 1.047335160 H11 H 0.277982950 0.529625450 0.407687890 H12 H 0.383290710 0.708239290 0.582825760 H13 H 0.466668590 0.067620760 0.823337240 H14 H 0.361366480 -0.111002180 0.648182920 #END data_TH5_02294 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.3182 _cell_length_b 15.3716 _cell_length_c 46.3505 _cell_angle_alpha 90.0 _cell_angle_beta 142.4521 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.061342620 0.533567490 0.125997100 C2 C 0.054982990 0.404802040 0.206365010 C3 C 0.046614780 0.436653540 0.075236740 C4 C -0.016697000 0.376057680 0.038457430 C5 C -0.035863900 0.460161080 0.133639740 C6 C -0.122101010 0.347332180 0.013978720 C7 C 0.160385900 0.433529710 0.230844190 C8 C -0.164301670 0.379170400 0.026254670 C9 C -0.024255280 0.607447850 0.101533490 C10 C 0.167385260 0.475833920 0.206437510 C11 C -0.133729850 0.480404550 0.080694490 C12 C -0.101260240 0.438960880 0.062601050 C13 C -0.094142120 0.754467720 0.077478020 C14 C 0.004333240 0.467739630 0.087123360 C15 C -0.006195000 0.694698360 0.101847700 C16 C 0.069729780 0.488938860 0.158162860 C17 C -0.043535900 0.418348850 0.157452720 C18 C -0.217107200 0.637220790 0.052869440 C19 C -0.129848950 0.578671340 0.077011850 C20 C -0.199543410 0.725743920 0.053002070 C21 C -0.276517250 0.875940620 0.027056510 C22 C -0.161053310 0.907406700 0.053870290 C23 C 0.258959220 0.377828180 0.306955850 C24 C 0.143494360 0.346350530 0.280138810 C25 C -0.148695570 0.251464190 -0.037321180 C26 C -0.033225230 0.282926750 -0.010503110 N1 N 0.021994350 0.342649690 0.025060910 N2 N -0.182186460 0.287003060 -0.022357240 N3 N -0.080435710 0.843106040 0.076659390 N4 N -0.284612540 0.787463950 0.029247310 N5 N 0.256172980 0.418673060 0.279485360 N6 N 0.051992430 0.363030610 0.232066790 O1 O -0.142662110 0.983100270 0.054810170 O2 O -0.354325850 0.925417110 0.005650770 O3 O 0.345680360 0.367384240 0.349072800 O4 O 0.134020300 0.309672250 0.299912580 O5 O -0.205686070 0.199320150 -0.069183850 O6 O 0.005992300 0.256988580 -0.020019400 H1 H 0.143302740 0.555904000 0.145032110 H2 H 0.128110540 0.458470350 0.093960940 H3 H -0.245990880 0.356510150 0.007082060 H4 H 0.249397690 0.497814510 0.225721850 H5 H -0.215686040 0.458066170 0.061662790 H6 H 0.075075970 0.717610720 0.120684160 H7 H -0.124712170 0.395858600 0.138838530 H8 H -0.299020080 0.615662320 0.033812360 H9 H 0.332888000 0.439055410 0.297644070 H10 H -0.023522380 0.341916700 0.214869870 H11 H -0.361190890 0.767695800 0.011411130 H12 H -0.004781710 0.864823880 0.094177990 H13 H 0.097979000 0.362775680 0.042420100 H14 H -0.258438990 0.265648910 -0.040355730 #END data_TH5_02295 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 19.2396 _cell_length_b 17.9435 _cell_length_c 10.3225 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.593002420 0.748245200 0.412461600 C2 C 0.760510940 0.703807640 0.677988410 C3 C 0.592576460 0.675783140 0.194037920 C4 C 0.590712070 0.606653140 0.130995660 C5 C 0.652036910 0.672458550 0.575736200 C6 C 0.587579960 0.540679810 0.203496260 C7 C 0.763642390 0.769781780 0.605492480 C8 C 0.586311150 0.543767430 0.339114560 C9 C 0.528534820 0.743852480 0.498676250 C10 C 0.710516020 0.787026570 0.517610260 C11 C 0.587206470 0.626147530 0.546640910 C12 C 0.588170720 0.612230960 0.400553250 C13 C 0.420677920 0.784135230 0.593476210 C14 C 0.591307060 0.678323590 0.327921490 C15 C 0.476629300 0.796812740 0.509417570 C16 C 0.655174690 0.738551020 0.503106780 C17 C 0.704249090 0.655007070 0.662683510 C18 C 0.470364760 0.664802880 0.654504430 C19 C 0.525397960 0.677761150 0.571312030 C20 C 0.417547760 0.718164770 0.665983730 C21 C 0.306222410 0.756595220 0.767081930 C22 C 0.309652630 0.828864250 0.687656520 C23 C 0.875594730 0.805191870 0.707520730 C24 C 0.872167580 0.732915420 0.786929620 C25 C 0.586841300 0.463715050 0.003902940 C26 C 0.590278030 0.535986190 -0.075518360 N1 N 0.591884680 0.600953620 -0.003690480 N2 N 0.585818620 0.473154140 0.136752220 N3 N 0.367002740 0.835672790 0.607935090 N4 N 0.360940670 0.707879220 0.748396800 N5 N 0.820568340 0.816692150 0.623835060 N6 N 0.814499340 0.688894840 0.764277640 O1 O 0.265175890 0.876138450 0.694892820 O2 O 0.258881930 0.743655700 0.840470390 O3 O 0.923182760 0.848625050 0.718011250 O4 O 0.916904380 0.716128560 0.863565870 O5 O 0.585186330 0.403128710 -0.046855540 O6 O 0.591493530 0.535611380 -0.192445460 H1 H 0.595438780 0.799545110 0.356089890 H2 H 0.594996060 0.726523950 0.137008040 H3 H 0.583885280 0.492367090 0.394330010 H4 H 0.713441080 0.838240920 0.461958350 H5 H 0.584774680 0.574849310 0.603017920 H6 H 0.478555860 0.848066910 0.453724880 H7 H 0.702323370 0.604081440 0.719279480 H8 H 0.467445880 0.613920620 0.711070770 H9 H 0.823545800 0.864543180 0.572164440 H10 H 0.812956210 0.641458200 0.817302980 H11 H 0.357963520 0.660505520 0.801380260 H12 H 0.368551010 0.883582160 0.556210160 H13 H 0.594153260 0.648119860 -0.057350770 H14 H 0.583555410 0.425037470 0.187799980 #END data_TH5_02296 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 27.4303 _cell_length_b 27.4303 _cell_length_c 15.4248 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.361491650 -0.149325230 0.398569950 C2 C 0.207768410 -0.170442940 0.356607400 C3 C 0.387958310 -0.074107400 0.490030080 C4 C 0.385577290 -0.049350290 0.569378820 C5 C 0.279999270 -0.174471740 0.444745370 C6 C 0.358095760 -0.068634960 0.637897630 C7 C 0.235249570 -0.151160060 0.288087720 C8 C 0.332965380 -0.112696000 0.627138490 C9 C 0.378909140 -0.199807810 0.426892660 C10 C 0.285438610 -0.143529470 0.298202270 C11 C 0.310630580 -0.185015860 0.525378180 C12 C 0.335511040 -0.136891260 0.548607520 C13 C 0.428560130 -0.272088000 0.425641780 C14 C 0.363043040 -0.117572220 0.479965440 C15 C 0.417267060 -0.225997450 0.392010420 C16 C 0.307530010 -0.155152900 0.376102690 C17 C 0.230446380 -0.182117270 0.435315710 C18 C 0.362273030 -0.264589480 0.529111560 C19 C 0.351376900 -0.219128430 0.495533330 C20 C 0.401076840 -0.291374410 0.494156210 C21 C 0.450972510 -0.366778220 0.496080180 C22 C 0.481078180 -0.345651530 0.421023460 C23 C 0.162083150 -0.146114910 0.194022860 C24 C 0.131977320 -0.167234640 0.269087210 C25 C 0.380025530 0.000791750 0.733261150 C26 C 0.410127310 0.021919290 0.658199000 N1 N 0.409983570 -0.005422920 0.582952350 N2 N 0.356747530 -0.042779220 0.715682260 N3 N 0.466835590 -0.299996150 0.392866590 N4 N 0.413595010 -0.337357540 0.525587250 N5 N 0.211183810 -0.140073550 0.210951120 N6 N 0.157949900 -0.177431040 0.343680020 O1 O 0.514762130 -0.367607990 0.389200130 O2 O 0.459580610 -0.406331510 0.526797200 O3 O 0.143872280 -0.135619740 0.125260110 O4 O 0.088683600 -0.174329240 0.262866460 O5 O 0.377071510 0.021044990 0.802548230 O6 O 0.432248190 0.059777220 0.664946080 H1 H 0.382859690 -0.134330630 0.345290110 H2 H 0.409337010 -0.058865740 0.437401450 H3 H 0.311794920 -0.127309430 0.680590410 H4 H 0.306378920 -0.128582290 0.244755510 H5 H 0.289259380 -0.200010640 0.578653880 H6 H 0.438770860 -0.211400330 0.338966600 H7 H 0.208840200 -0.197027990 0.487950440 H8 H 0.341226070 -0.279852170 0.582142370 H9 H 0.230551270 -0.126124230 0.160886440 H10 H 0.137626800 -0.191327930 0.392579250 H11 H 0.394079220 -0.351762950 0.575057970 H12 H 0.487009100 -0.286549290 0.343376960 H13 H 0.429972310 0.008959230 0.534060780 H14 H 0.337050570 -0.056251550 0.765753730 #END data_TH5_02297 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.6138 _cell_length_b 36.5494 _cell_length_c 10.8125 _cell_angle_alpha 90.0 _cell_angle_beta 83.7857 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.684081720 0.377544760 0.394994950 C2 C 0.630994920 0.469599420 0.644664420 C3 C 0.826990330 0.389316060 0.168804800 C4 C 0.974842810 0.401187040 0.090662450 C5 C 0.800952410 0.422249600 0.533126070 C6 C 1.126477070 0.413090390 0.141731060 C7 C 0.479359890 0.457695620 0.593600420 C8 C 1.130415330 0.413136290 0.270995170 C9 C 0.764290400 0.348014460 0.471766170 C10 C 0.489089960 0.427857110 0.511773140 C11 C 0.964712530 0.399574810 0.489509750 C12 C 0.983906250 0.401376880 0.347441250 C13 C 0.791474820 0.288948250 0.565956320 C14 C 0.831999230 0.389451320 0.296280170 C15 C 0.701943660 0.312779260 0.492922280 C16 C 0.649044450 0.410324760 0.481967220 C17 C 0.792524580 0.451677260 0.613959200 C18 C 1.005355860 0.336598830 0.595123930 C19 C 0.916195410 0.359939580 0.522931380 C20 C 0.943101340 0.300852080 0.617032370 C21 C 0.978230230 0.240524680 0.716498330 C22 C 0.812126200 0.227484990 0.660550390 C23 C 0.297064770 0.505940920 0.706204350 C24 C 0.463180720 0.518983390 0.762134840 C25 C 1.280794210 0.425754830 -0.067823700 C26 C 1.114679310 0.412717880 -0.123766800 N1 N 0.976745810 0.401607890 -0.038414970 N2 N 1.270480980 0.424666950 0.060511140 N3 N 0.734255050 0.253166530 0.590155580 N4 N 1.027974700 0.276226570 0.689101490 N5 N 0.321484700 0.476332280 0.626723070 N6 N 0.615218120 0.499389500 0.725649450 O1 O 0.754448160 0.196908590 0.677314880 O2 O 1.058952240 0.220809840 0.779854740 O3 O 0.155579060 0.520660730 0.730419840 O4 O 0.460095790 0.544571950 0.832935240 O5 O 1.410705590 0.436190130 -0.132052400 O6 O 1.106187550 0.412295190 -0.234603200 H1 H 0.566172480 0.368289350 0.355288290 H2 H 0.710268360 0.380154460 0.128325510 H3 H 1.248452470 0.422405470 0.309580120 H4 H 0.370926180 0.418861230 0.472754560 H5 H 1.082613890 0.408832160 0.529222150 H6 H 0.584692450 0.303292420 0.453817210 H7 H 0.909122920 0.461109400 0.654007260 H8 H 1.122854450 0.345542010 0.635097310 H9 H 0.210858150 0.468048430 0.590590650 H10 H 0.723597840 0.508299510 0.763259190 H11 H 1.137653680 0.284430490 0.726604360 H12 H 0.624932040 0.244179740 0.553903560 H13 H 0.868182250 0.393095100 -0.076655560 H14 H 1.380925440 0.433341770 0.096024780 #END data_TH5_02298 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 20.9706 _cell_length_b 20.9706 _cell_length_c 24.5039 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.139706170 0.426803380 0.318789450 C2 C 0.028506100 0.361591010 0.402637970 C3 C -0.231083950 0.344707240 0.303607050 C4 C -0.275496750 0.302916630 0.326979310 C5 C -0.080628330 0.396846700 0.400921690 C6 C -0.278861000 0.296394080 0.383841160 C7 C 0.031871610 0.368115470 0.345776910 C8 C -0.237814740 0.331653740 0.417390010 C9 C -0.155394950 0.489400170 0.347798000 C10 C -0.021472050 0.389159560 0.316423900 C11 C -0.145931530 0.414731940 0.424024740 C12 C -0.194121160 0.372789050 0.393983510 C13 C -0.179746210 0.601064160 0.356174860 C14 C -0.190751730 0.379324330 0.337018910 C15 C -0.165786340 0.548019920 0.323516620 C16 C -0.077257370 0.403381520 0.343957690 C17 C -0.028206210 0.376104820 0.430208270 C18 C -0.172511510 0.534970740 0.437298840 C19 C -0.158763030 0.482866720 0.404762930 C20 C -0.183106150 0.594543150 0.413036740 C21 C -0.208371120 0.709335310 0.424332080 C22 C -0.204688170 0.716479290 0.362042450 C23 C 0.144527740 0.332093360 0.344886120 C24 C 0.140839160 0.324940320 0.407175520 C25 C -0.366358740 0.217314970 0.376152970 C26 C -0.362669780 0.224456440 0.313862790 N1 N -0.317241290 0.266905980 0.295176250 N2 N -0.323757800 0.254269810 0.405325200 N3 N -0.190620300 0.661212430 0.333787350 N4 N -0.197126550 0.648580580 0.443937600 N5 N 0.089244380 0.353143850 0.320037540 N6 N 0.082726760 0.340510490 0.430185400 O1 O -0.213517580 0.766984570 0.339639240 O2 O -0.220279900 0.753886240 0.453821950 O3 O 0.192517470 0.320078100 0.319692270 O4 O 0.185753090 0.306958210 0.433875910 O5 O -0.403945840 0.181802220 0.397805340 O6 O -0.397179020 0.194888620 0.283618620 H1 H -0.137088520 0.431875540 0.274575400 H2 H -0.228871110 0.349406250 0.259543600 H3 H -0.240808610 0.326251580 0.461360540 H4 H -0.018364620 0.394045660 0.272414930 H5 H -0.148544150 0.409658690 0.468238910 H6 H -0.163297450 0.553582010 0.279537570 H7 H -0.030307610 0.370894380 0.474233610 H8 H -0.175223560 0.530436870 0.481354610 H9 H 0.092397730 0.357624890 0.278988070 H10 H 0.081017230 0.335563890 0.471258350 H11 H -0.199717380 0.644611220 0.485054510 H12 H -0.188350580 0.666662570 0.292780950 H13 H -0.315366960 0.271102390 0.254047360 H14 H -0.326748030 0.249050960 0.446319860 #END data_TH5_02299 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 28.3782 _cell_length_b 24.6876 _cell_length_c 14.2521 _cell_angle_alpha 90.0 _cell_angle_beta 130.2033 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.286836230 0.840036870 0.856141280 C2 C 0.193582000 0.735606060 0.540286950 C3 C 0.357433090 0.915571160 0.878286530 C4 C 0.362385600 0.961811830 0.828137460 C5 C 0.205399340 0.819993910 0.637907210 C6 C 0.310150500 0.982382420 0.715234700 C7 C 0.245815210 0.715034520 0.653188870 C8 C 0.252908880 0.956732940 0.652361340 C9 C 0.235504360 0.856413590 0.858025130 C10 C 0.277943820 0.747279890 0.758975540 C11 C 0.190163600 0.878106520 0.647189420 C12 C 0.248432290 0.911113530 0.702512820 C13 C 0.185636140 0.869481630 0.943002290 C14 C 0.300761560 0.890506420 0.815620890 C15 C 0.236902830 0.852606790 0.956611940 C16 C 0.257727860 0.799385780 0.751012800 C17 C 0.173419560 0.788444900 0.533048760 C18 C 0.132376250 0.893763480 0.730688090 C19 C 0.183173680 0.877019560 0.744917000 C20 C 0.133399390 0.890048640 0.830097990 C21 C 0.079555180 0.904487170 0.912409260 C22 C 0.136777450 0.881955060 1.036089780 C23 C 0.236070660 0.627081680 0.557852600 C24 C 0.178853760 0.649619020 0.434168990 C25 C 0.371230440 1.056835660 0.722834910 C26 C 0.428452950 1.034298750 0.846510880 N1 N 0.418393040 0.988616140 0.887485000 N2 N 0.317207140 1.028463810 0.668776220 N3 N 0.184641310 0.866516260 1.039404260 N4 N 0.083449950 0.906355720 0.820689990 N5 N 0.264224090 0.662259830 0.656127780 N6 N 0.163038320 0.702107830 0.437423940 O1 O 0.139408380 0.878123750 1.123820890 O2 O 0.034518340 0.919436400 0.897107630 O3 O 0.254847480 0.581779770 0.567786870 O4 O 0.149966130 0.623096110 0.341056420 O5 O 0.373647010 1.096552210 0.676661770 O6 O 0.478544990 1.055235680 0.903370820 H1 H 0.327452070 0.824040390 0.943930320 H2 H 0.398152010 0.899976490 0.965745160 H3 H 0.212757850 0.972984580 0.565019640 H4 H 0.318324820 0.730967130 0.845923350 H5 H 0.149546950 0.894099090 0.559396210 H6 H 0.277110470 0.836745720 1.044404020 H7 H 0.132928790 0.803979880 0.445200480 H8 H 0.091709580 0.909743900 0.643678660 H9 H 0.301863430 0.646845270 0.737012860 H10 H 0.125241540 0.716406140 0.355246570 H11 H 0.045398890 0.921296840 0.739723740 H12 H 0.222031230 0.851746790 1.121497380 H13 H 0.456524250 0.974229180 0.969090130 H14 H 0.279896270 1.043790380 0.587327270 #END data_TH5_02300 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 22.5622 _cell_length_b 9.9649 _cell_length_c 16.5211 _cell_angle_alpha 90.0 _cell_angle_beta 106.5389 _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 0.003699300 0.028274250 0.755334870 C2 C -0.027649760 -0.365554230 0.842123300 C3 C 0.115959540 0.088123980 0.755197260 C4 C 0.166750280 0.058185370 0.725484470 C5 C -0.010506480 -0.214331110 0.737543780 C6 C 0.163817420 -0.049808350 0.670104960 C7 C -0.024719230 -0.257561790 0.897501710 C8 C 0.110091610 -0.127978650 0.644382500 C9 C -0.048183220 0.042998560 0.672968000 C10 C -0.014605020 -0.127206270 0.872514780 C11 C -0.001728950 -0.171592770 0.652843710 C12 C 0.060177310 -0.097735890 0.674014580 C13 C -0.134701500 0.146349950 0.572371670 C14 C 0.063115040 0.010454740 0.729492860 C15 C -0.089607950 0.148240380 0.650788670 C16 C -0.007569110 -0.106143660 0.793022910 C17 C -0.020470670 -0.343308900 0.761696890 C18 C -0.095481850 -0.067863400 0.539976100 C19 C -0.051123160 -0.065192640 0.617489210 C20 C -0.137637530 0.038352750 0.516994410 C21 C -0.226950040 0.139836500 0.410707740 C22 C -0.223735150 0.258140480 0.471372450 C23 C -0.042266890 -0.408382130 1.007885710 C24 C -0.045471540 -0.526687040 0.947222910 C25 C 0.270512000 -0.005687580 0.663401620 C26 C 0.273726530 0.112608840 0.724073130 N1 N 0.221113540 0.133231590 0.749417120 N2 N 0.215432960 -0.075968010 0.642140780 N3 N -0.177557950 0.249844450 0.546914360 N4 N -0.183246860 0.040634820 0.439641670 N5 N -0.032111900 -0.284326690 0.976893440 N6 N -0.037794200 -0.493520730 0.869615500 O1 O -0.259219050 0.351450770 0.453847100 O2 O -0.265105070 0.134598360 0.342636350 O3 O -0.048243030 -0.423502390 1.077639110 O4 O -0.054109880 -0.640372180 0.966440090 O5 O 0.313292750 -0.034643270 0.636470190 O6 O 0.319187740 0.182201860 0.747696250 H1 H 0.005978710 0.112245380 0.798397330 H2 H 0.118706160 0.171945290 0.798046480 H3 H 0.108299280 -0.211358490 0.601496040 H4 H -0.012413320 -0.044305730 0.915866630 H5 H -0.004009600 -0.255570510 0.609785670 H6 H -0.087733450 0.232318380 0.693193930 H7 H -0.022821060 -0.427603960 0.719308050 H8 H -0.098153430 -0.150990100 0.496645790 H9 H -0.030111920 -0.207341830 1.017574420 H10 H -0.040021820 -0.572506930 0.830316750 H11 H -0.185938710 -0.036664660 0.398983550 H12 H -0.176014070 0.328513560 0.586240440 H13 H 0.223921850 0.211521560 0.789392280 H14 H 0.214003600 -0.153639170 0.602125650 #END data_TH5_02301 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.4982 _cell_length_b 13.583 _cell_length_c 24.3783 _cell_angle_alpha 90.0 _cell_angle_beta 138.0123 _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 0.403920540 0.520710930 0.901071210 C2 C 0.326429320 0.499169570 0.666728090 C3 C 0.447352540 0.691992330 0.972613990 C4 C 0.432621920 0.791361060 0.969173820 C5 C 0.316515320 0.545503800 0.752706530 C6 C 0.367289690 0.827733370 0.900459600 C7 C 0.391760030 0.462794160 0.735440720 C8 C 0.316620500 0.764775860 0.835112820 C9 C 0.349559390 0.469016500 0.886323790 C10 C 0.419492540 0.467935910 0.813219340 C11 C 0.283008970 0.588025150 0.773899860 C12 C 0.331594830 0.666804800 0.839009530 C13 C 0.304004860 0.354347470 0.910883780 C14 C 0.397044800 0.630366320 0.907848700 C15 C 0.359645400 0.393981540 0.932861720 C16 C 0.381964730 0.509064880 0.821543790 C17 C 0.288759230 0.540724420 0.675718660 C18 C 0.228912910 0.466754720 0.795358110 C19 C 0.284108440 0.505451730 0.817483510 C20 C 0.238672150 0.390714330 0.842166680 C21 C 0.188659600 0.274227840 0.864271690 C22 C 0.260228510 0.234387100 0.939546630 C23 C 0.405031030 0.413311060 0.650028590 C24 C 0.333465230 0.453167690 0.574756580 C25 C 0.400909800 0.995392250 0.960445660 C26 C 0.472480210 0.955549340 1.035716590 N1 N 0.481456050 0.856614920 1.032752340 N2 N 0.354899230 0.927073930 0.899643270 N3 N 0.311357940 0.278664170 0.955671330 N4 N 0.184798280 0.349109850 0.822553950 N5 N 0.427410460 0.422077940 0.723646900 N6 N 0.300854030 0.492533900 0.590540400 O1 O 0.270676510 0.168971750 0.981382390 O2 O 0.139484810 0.242016290 0.843403970 O3 O 0.439031560 0.376981880 0.644760680 O4 O 0.307845600 0.450055330 0.506779230 O5 O 0.386270660 1.080507670 0.955203210 O6 O 0.517470930 1.007472400 1.093181490 H1 H 0.454720760 0.492426950 0.954500140 H2 H 0.498090000 0.664576460 1.026089750 H3 H 0.266211050 0.793674020 0.782202890 H4 H 0.470112200 0.439566990 0.866014690 H5 H 0.232208960 0.616306350 0.720466990 H6 H 0.410010700 0.365301510 0.986169700 H7 H 0.238230070 0.568665670 0.622130160 H8 H 0.178128660 0.494377760 0.742276020 H9 H 0.474652130 0.395499470 0.772696940 H10 H 0.253742340 0.518498670 0.540352080 H11 H 0.137318070 0.374614460 0.773096540 H12 H 0.358234730 0.251637190 1.005453810 H13 H 0.528873410 0.831419680 1.082774410 H14 H 0.307957940 0.954408440 0.850428700 #END data_TH5_02302 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 23.0932 _cell_length_b 23.0932 _cell_length_c 29.7483 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.229771440 0.261126060 0.493276540 C2 C -0.285746310 0.170846270 0.374345790 C3 C -0.222847230 0.201902160 0.567521510 C4 C -0.198029940 0.155129860 0.590526360 C5 C -0.214152940 0.195615560 0.429841090 C6 C -0.157708370 0.119383640 0.568829310 C7 C -0.326067270 0.206593630 0.396041390 C8 C -0.142163330 0.130371220 0.524104440 C9 C -0.176159730 0.293998580 0.477240190 C10 C -0.310168830 0.236991280 0.434894240 C11 C -0.155148060 0.194969830 0.453120910 C12 C -0.166868140 0.176624460 0.501648440 C13 C -0.113779950 0.376047020 0.465549080 C14 C -0.207261720 0.212436000 0.523385010 C15 C -0.165396970 0.352549760 0.482294850 C16 C -0.254547100 0.231426470 0.451576630 C17 C -0.229482590 0.165458480 0.391478690 C18 C -0.084714980 0.281022770 0.438874100 C19 C -0.135765930 0.258188340 0.455502350 C20 C -0.073460120 0.340302110 0.443849300 C21 C -0.007271360 0.423200320 0.430787630 C22 C -0.051440970 0.462357720 0.454557390 C23 C -0.401748010 0.182744950 0.339847320 C24 C -0.357579000 0.143580380 0.316082620 C25 C -0.146318580 0.058630310 0.637017510 C26 C -0.190492830 0.097786250 0.660784610 N1 N -0.212226860 0.142593420 0.635028440 N2 N -0.134119330 0.073347350 0.592998330 N3 N -0.100798900 0.434761020 0.469749910 N4 N -0.022694330 0.365517990 0.427712600 N5 N -0.381545510 0.210662860 0.377824090 N6 N -0.303437080 0.141419530 0.335794550 O1 O -0.043304780 0.513604310 0.459491170 O2 O 0.037667250 0.441822590 0.415925820 O3 O -0.450599850 0.188513140 0.326112810 O4 O -0.369634360 0.116713970 0.282552410 O5 O -0.124020960 0.017927910 0.655696260 O6 O -0.205002920 0.089702610 0.699263150 H1 H -0.261125030 0.288921640 0.510146460 H2 H -0.254016650 0.229311020 0.584626880 H3 H -0.110908710 0.102435240 0.507617800 H4 H -0.341712090 0.264547940 0.451434190 H5 H -0.123797530 0.167173490 0.436248320 H6 H -0.196321980 0.380598150 0.499039140 H7 H -0.198598620 0.137673700 0.374426790 H8 H -0.053216460 0.253730160 0.422021740 H9 H -0.411135420 0.236315300 0.393122790 H10 H -0.274793460 0.115439660 0.319761170 H11 H 0.006836610 0.340249010 0.411967020 H12 H -0.129504020 0.461118400 0.485339690 H13 H -0.241289990 0.168021940 0.651139540 H14 H -0.104942430 0.047152580 0.577775400 #END data_TH5_02303 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 34.3114 _cell_length_b 9.7843 _cell_length_c 21.9546 _cell_angle_alpha 90.0 _cell_angle_beta 127.806 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.325014240 0.846992680 0.454738310 C2 C 0.392534630 0.860768620 0.696806270 C3 C 0.267483180 1.048899770 0.369435620 C4 C 0.262380550 1.189687660 0.354691670 C5 C 0.386458030 0.930426970 0.586179440 C6 C 0.302957180 1.276727740 0.401432340 C7 C 0.351959540 0.773725340 0.650067170 C8 C 0.348678310 1.223071610 0.462967070 C9 C 0.368162990 0.811783990 0.454087810 C10 C 0.328566470 0.765243640 0.570868710 C11 C 0.400110290 1.008078430 0.541242990 C12 C 0.353390040 1.083996810 0.477114340 C13 C 0.412493660 0.688579480 0.419139400 C14 C 0.312740300 0.996799070 0.430288210 C15 C 0.369849270 0.707181080 0.413387510 C16 C 0.345808830 0.843228960 0.539355350 C17 C 0.409761660 0.939422900 0.664398400 C18 C 0.451046360 0.881339410 0.506922870 C19 C 0.408813880 0.898977990 0.500915180 C20 C 0.453071600 0.775612540 0.465883890 C21 C 0.500662930 0.652701380 0.432041070 C22 C 0.456212190 0.557357330 0.380836660 C23 C 0.356331060 0.697825770 0.761915200 C24 C 0.400777290 0.793189020 0.813115620 C25 C 0.252942620 1.479631870 0.325710710 C26 C 0.208491500 1.384283910 0.274511920 N1 N 0.217600320 1.247482520 0.294124190 N2 N 0.296202270 1.416091810 0.384667680 N3 N 0.416125770 0.584768040 0.379346600 N4 N 0.494732020 0.753361200 0.469900160 N5 N 0.336072830 0.697366460 0.684748890 N6 N 0.414674810 0.865971530 0.775289930 O1 O 0.456548830 0.465169760 0.344614290 O2 O 0.538028300 0.639960910 0.438466700 O3 O 0.340424990 0.628463860 0.787693210 O4 O 0.421896730 0.803289700 0.881548190 O5 O 0.250004680 1.601422300 0.314864310 O6 O 0.168518390 1.426638130 0.221014730 H1 H 0.293463530 0.779310410 0.418395740 H2 H 0.235841040 0.982408460 0.332903750 H3 H 0.379856420 1.291338610 0.498801700 H4 H 0.297183870 0.697545280 0.535196800 H5 H 0.431661500 1.075756790 0.577590600 H6 H 0.338641370 0.639240270 0.377041030 H7 H 0.441200960 1.006478940 0.701090470 H8 H 0.482662310 0.948143940 0.542948190 H9 H 0.306813930 0.634044270 0.651729750 H10 H 0.444015000 0.928371940 0.809773130 H11 H 0.524327500 0.815397600 0.503421030 H12 H 0.387118030 0.521095050 0.345363510 H13 H 0.187962760 1.185908910 0.259877180 H14 H 0.325169020 1.480226240 0.417920300 #END data_TH5_02304 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.7159 _cell_length_b 7.1529 _cell_length_c 31.7936 _cell_angle_alpha 90.0 _cell_angle_beta 119.3959 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.203577640 0.945327520 0.424590760 C2 C -0.082838370 0.859259470 0.427495090 C3 C 0.375600030 0.833754910 0.499159050 C4 C 0.433263120 0.684868790 0.528982830 C5 C 0.059922700 0.750789870 0.417336000 C6 C 0.391139070 0.504025760 0.519722840 C7 C -0.040717520 1.040102710 0.436753350 C8 C 0.291306910 0.471880950 0.480630390 C9 C 0.177845480 0.872948760 0.374713190 C10 C 0.052371580 1.076010160 0.436270580 C11 C 0.125616610 0.610639050 0.407453020 C12 C 0.234927250 0.619624270 0.451378510 C13 C 0.164371330 0.880287830 0.296206920 C14 C 0.277128330 0.800793500 0.460654670 C15 C 0.192232100 0.967017510 0.340423980 C16 C 0.102121270 0.931958900 0.426612160 C17 C -0.031917550 0.714127170 0.417742910 C18 C 0.107930130 0.605155120 0.321891680 C19 C 0.135641520 0.691781180 0.365435450 C20 C 0.122240630 0.699450850 0.286945260 C21 C 0.106391600 0.698543690 0.205592770 C22 C 0.152540480 0.896645520 0.215737880 C23 C -0.185914570 1.160384520 0.447647860 C24 C -0.232051980 0.962271390 0.437510060 C25 C 0.550095470 0.376079670 0.589729420 C26 C 0.596237280 0.574189160 0.599875610 N1 N 0.532842320 0.710424840 0.568263090 N2 N 0.451242190 0.360107900 0.550325990 N3 N 0.177243520 0.968859010 0.260413640 N4 N 0.095626200 0.618553080 0.242471770 N5 N -0.093990150 1.180213220 0.446281570 N6 N -0.175588770 0.829899790 0.428342900 O1 O 0.166045530 0.982357640 0.186553200 O2 O 0.081467040 0.619203300 0.167959760 O3 O -0.227486070 1.289017660 0.456180960 O4 O -0.312054630 0.925845880 0.437602950 O5 O 0.597327740 0.244296090 0.614600130 O6 O 0.681907710 0.607461440 0.633202490 H1 H 0.236329450 1.085947900 0.431790530 H2 H 0.408928650 0.973212570 0.506640880 H3 H 0.259417210 0.331356660 0.473777660 H4 H 0.084321860 1.216500910 0.443485940 H5 H 0.092858000 0.470023820 0.400253340 H6 H 0.224784040 1.107039910 0.347232140 H7 H -0.065184570 0.574634930 0.410620590 H8 H 0.075252970 0.465202950 0.314360570 H9 H -0.064520500 1.311525180 0.453032280 H10 H -0.206948050 0.700021020 0.421725780 H11 H 0.065117850 0.488010690 0.235264120 H12 H 0.207571130 1.099502680 0.266580150 H13 H 0.564290160 0.840254790 0.575407390 H14 H 0.421857990 0.228748590 0.544093580 #END data_TH5_02305 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.2018 _cell_length_b 10.7022 _cell_length_c 30.8421 _cell_angle_alpha 90.0 _cell_angle_beta 126.192 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.909642110 0.730287410 0.117852770 C2 C 0.925308420 0.337154810 0.150677100 C3 C 0.965949560 0.798321940 0.052006750 C4 C 0.933777660 0.790238450 0.000323830 C5 C 0.817220540 0.518253570 0.094722600 C6 C 0.824646550 0.715929160 -0.038840230 C7 C 1.034436760 0.411463080 0.189841910 C8 C 0.747576130 0.649622850 -0.026361860 C9 C 0.774054720 0.770976690 0.105747990 C10 C 1.034610470 0.540007030 0.181248710 C11 C 0.707671790 0.592760580 0.045371650 C12 C 0.780030310 0.658124190 0.024747260 C13 C 0.621464100 0.894287380 0.113441080 C14 C 0.889356980 0.732569820 0.063981780 C15 C 0.752977990 0.869269620 0.129145340 C16 C 0.926547550 0.592695940 0.133957560 C17 C 0.816233330 0.391309530 0.102876900 C18 C 0.534605270 0.720567850 0.050781650 C19 C 0.664726330 0.696530500 0.066514520 C20 C 0.512334230 0.819973640 0.074279980 C21 C 0.349939850 0.943608580 0.080372380 C22 C 0.469487740 1.025013290 0.123273100 C23 C 1.150945490 0.228271570 0.249357220 C24 C 1.031403940 0.146866530 0.206451000 C25 C 0.865352810 0.771865320 -0.106285620 C26 C 0.984908550 0.853260380 -0.063381540 N1 N 1.007683540 0.854564820 -0.013851470 N2 N 0.796283670 0.710616220 -0.089717430 N3 N 0.594635970 0.992187560 0.135742190 N4 N 0.383235820 0.848227410 0.059882670 N5 N 1.140782920 0.353655910 0.236782930 N6 N 0.929381480 0.209712740 0.160917670 O1 O 0.454380790 1.111435490 0.144432620 O2 O 0.235233760 0.962225540 0.065784200 O3 O 1.246691160 0.185078010 0.291035930 O4 O 1.027563930 0.035850050 0.212380360 O5 O 0.834532530 0.762491860 -0.151230930 O6 O 1.053703370 0.911690100 -0.072580250 H1 H 0.994499850 0.788066130 0.148306690 H2 H 1.050630710 0.856114070 0.082030510 H3 H 0.663304030 0.592363640 -0.056971820 H4 H 1.119587910 0.596694600 0.211823540 H5 H 0.622818370 0.534973940 0.014920400 H6 H 0.836754570 0.927364640 0.159495970 H7 H 0.732250420 0.332952410 0.072817670 H8 H 0.449425200 0.663607390 0.020502800 H9 H 1.220300080 0.406118890 0.265436320 H10 H 0.851291870 0.154853680 0.133004270 H11 H 0.303417430 0.795384660 0.031652430 H12 H 0.672433240 1.046663810 0.164075890 H13 H 1.086798440 0.908593440 0.014010750 H14 H 0.717775200 0.657334810 -0.118420640 #END data_TH5_02306 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.2536 _cell_length_b 11.4537 _cell_length_c 13.2233 _cell_angle_alpha 90.0 _cell_angle_beta 83.5736 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.126246040 0.917527130 0.517188370 C2 C 0.056524500 1.215034660 0.611998560 C3 C 0.193050780 0.957661710 0.418449130 C4 C 0.229026890 1.009761860 0.418124870 C5 C 0.108607340 1.083450540 0.629036970 C6 C 0.238028290 1.072059730 0.503517270 C7 C 0.047522060 1.152735670 0.526609090 C8 C 0.211062640 1.082325570 0.589321740 C9 C 0.124005970 0.842641060 0.613358940 C10 C 0.069274430 1.055176730 0.492418470 C11 C 0.142904600 1.032823670 0.675225740 C12 C 0.175622910 1.030637390 0.588997830 C13 C 0.113651750 0.669598380 0.715813640 C14 C 0.166605550 0.968224900 0.503451830 C15 C 0.114372370 0.725700500 0.621450160 C16 C 0.099589290 1.021040430 0.543491680 C17 C 0.087288550 1.179841390 0.663292000 C18 C 0.132380110 0.850361350 0.792325530 C19 C 0.133022240 0.905052120 0.698907090 C20 C 0.122650440 0.731897130 0.801207700 C21 C 0.112403220 0.556443680 0.910808010 C22 C 0.102544200 0.488199150 0.817263260 C23 C -0.006590820 1.285439460 0.505063260 C24 C 0.003273290 1.353693030 0.598599780 C25 C 0.302788070 1.117820500 0.419548580 C26 C 0.292926240 1.049583390 0.326001380 N1 N 0.256717390 1.001789640 0.334444220 N2 N 0.274154270 1.122470870 0.499859740 N3 N 0.104137360 0.551907600 0.728142010 N4 N 0.121567790 0.672591090 0.893563980 N5 N 0.016679610 1.190849270 0.477926330 N6 N 0.034116360 1.311524530 0.643342300 O1 O 0.094027110 0.386096460 0.821871600 O2 O 0.112106360 0.511191150 0.993344700 O3 O -0.032869210 1.313021720 0.458893410 O4 O -0.014784000 1.438147470 0.630350260 O5 O 0.333455140 1.163941530 0.422151720 O6 O 0.315375650 1.038863650 0.250662850 H1 H 0.119245800 0.869086820 0.450790310 H2 H 0.186370460 0.909624330 0.351954570 H3 H 0.218317980 1.130743850 0.655030140 H4 H 0.062066400 1.007559200 0.426237110 H5 H 0.149902340 1.081269330 0.741623520 H6 H 0.107358670 0.676677500 0.555817030 H7 H 0.094016370 1.228671500 0.729317760 H8 H 0.139297830 0.897791310 0.858901480 H9 H 0.009832980 1.146728740 0.416154020 H10 H 0.040273840 1.357385380 0.704891080 H11 H 0.127999160 0.716430130 0.955907590 H12 H 0.097567630 0.505774610 0.667156280 H13 H 0.250628840 0.957092500 0.272207730 H14 H 0.281068130 1.167736880 0.560956080 #END data_TH5_02307 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 20.8612 _cell_length_b 7.231 _cell_length_c 18.3691 _cell_angle_alpha 90.0 _cell_angle_beta 93.0532 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.010108500 0.366927030 0.737965140 C2 C -0.084426890 0.339502040 0.940382240 C3 C 0.128425110 0.252578840 0.738291250 C4 C 0.171830260 0.106485600 0.750328240 C5 C -0.044581440 0.200906200 0.832659200 C6 C 0.149837330 -0.066731510 0.772497200 C7 C -0.062436440 0.512719320 0.918212810 C8 C 0.084416750 -0.094034750 0.782654500 C9 C -0.039068970 0.281338710 0.683226050 C10 C -0.031326150 0.529615740 0.852789400 C11 C -0.030594720 0.046352190 0.778994310 C12 C 0.041906490 0.050906180 0.770656350 C13 C -0.107164300 0.260590710 0.573664950 C14 C 0.063939010 0.224435330 0.748445880 C15 C -0.061829050 0.357669440 0.617823690 C16 C -0.022549800 0.374435610 0.810450410 C17 C -0.075332380 0.182992860 0.897151800 C18 C -0.105843330 0.011067540 0.662186970 C19 C -0.061103740 0.107811130 0.705435990 C20 C -0.129160820 0.087380200 0.595835660 C21 C -0.200374720 0.057877700 0.483937920 C22 C -0.176280180 0.247625420 0.459652100 C23 C -0.102492080 0.663696050 1.028206580 C24 C -0.126576840 0.473937800 1.052496070 C25 C 0.260022890 -0.196402370 0.775496290 C26 C 0.284115940 -0.006645270 0.751216670 N1 N 0.237307730 0.127431620 0.740900500 N2 N 0.194705030 -0.208112570 0.783846020 N3 N -0.131661690 0.331224890 0.507251460 N4 N -0.174274040 -0.004306960 0.550200980 N5 N -0.072514140 0.664662890 0.962911400 N6 N -0.115117610 0.329121260 1.005853390 O1 O -0.195218020 0.317900100 0.402895200 O2 O -0.239377100 -0.029942090 0.447407850 O3 O -0.109439240 0.801672440 1.063938680 O4 O -0.153582520 0.453817160 1.108468580 O5 O 0.295919610 -0.325563710 0.786431920 O6 O 0.340086430 0.022292500 0.741931250 H1 H 0.027208240 0.501617990 0.720728070 H2 H 0.145946350 0.386123280 0.721136450 H3 H 0.067889340 -0.228664750 0.799825640 H4 H -0.014484760 0.664342250 0.836125430 H5 H -0.047696680 -0.088332340 0.796235910 H6 H -0.045114730 0.491658760 0.600156630 H7 H -0.092541810 0.049542490 0.914808430 H8 H -0.123185110 -0.123110030 0.678845780 H9 H -0.056900420 0.790666860 0.947613310 H10 H -0.131259430 0.204948950 1.022576160 H11 H -0.190607460 -0.129528780 0.565483040 H12 H -0.116232060 0.456175840 0.490517600 H13 H 0.253906180 0.251744090 0.724914720 H14 H 0.179539690 -0.333977790 0.799869790 #END data_TH5_02308 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 33.9997 _cell_length_b 33.9997 _cell_length_c 11.5412 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.132844240 0.136770870 0.468964090 C2 C 0.255448020 0.168163710 0.481013470 C3 C 0.090929870 0.165473780 0.300257700 C4 C 0.085064970 0.168596920 0.180434320 C5 C 0.201099430 0.131109600 0.404272420 C6 C 0.110607580 0.149422690 0.103621350 C7 C 0.229906190 0.187336930 0.557828980 C8 C 0.142042410 0.127106350 0.146551230 C9 C 0.133517140 0.092188270 0.485966480 C10 C 0.189705160 0.178259650 0.557615880 C11 C 0.180116830 0.101284960 0.326805780 C12 C 0.147617970 0.124181020 0.264937660 C13 C 0.116174810 0.029912930 0.570659750 C14 C 0.122028710 0.143389260 0.341889530 C15 C 0.112146110 0.070902860 0.566363150 C16 C 0.175511200 0.150318130 0.481224720 C17 C 0.240816910 0.139891660 0.403902840 C18 C 0.163260510 0.032534670 0.412668190 C19 C 0.159107010 0.072979270 0.409017650 C20 C 0.141719290 0.010738750 0.493852990 C21 C 0.125035520 -0.054350110 0.577547800 C22 C 0.097053720 -0.033345470 0.661689110 C23 C 0.284733960 0.226422820 0.640545560 C24 C 0.312713850 0.205421640 0.556388660 C25 C 0.073708550 0.174518630 -0.066398840 C26 C 0.045729480 0.195525830 0.017746880 N1 N 0.054189010 0.190481580 0.133915090 N2 N 0.103668730 0.153339210 -0.014882560 N3 N 0.095326970 0.007067210 0.649985330 N4 N 0.144811670 -0.030075850 0.501201810 N5 N 0.245736920 0.215256950 0.633021570 N6 N 0.295215390 0.178113410 0.484227030 O1 O 0.078006610 -0.051094610 0.732814910 O2 O 0.129294980 -0.089598820 0.578561110 O3 O 0.296221800 0.250928740 0.708252890 O4 O 0.347511590 0.212434320 0.553972510 O5 O 0.069630870 0.176517180 -0.170141870 O6 O 0.018343760 0.215029570 -0.015891460 H1 H 0.112983830 0.151680280 0.528693830 H2 H 0.070986220 0.180431730 0.358976320 H3 H 0.161645110 0.112380370 0.086346190 H4 H 0.170183200 0.193273520 0.617430250 H5 H 0.199979710 0.086376980 0.267080100 H6 H 0.092291940 0.085459180 0.626210330 H7 H 0.260840080 0.125218820 0.344795910 H8 H 0.182955300 0.017405280 0.353602550 H9 H 0.227652290 0.229346400 0.689003810 H10 H 0.314019300 0.164513470 0.429260070 H11 H 0.163141630 -0.044335110 0.446295180 H12 H 0.076767610 0.020501210 0.706017670 H13 H 0.035502300 0.204500010 0.188313950 H14 H 0.121869220 0.139661460 -0.071422630 #END data_TH5_02309 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.5257 _cell_length_b 12.8876 _cell_length_c 34.7647 _cell_angle_alpha 90.0 _cell_angle_beta 37.4064 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.039844850 0.197139210 0.902467560 C2 C -0.115373120 -0.072859140 0.959567730 C3 C 0.167772970 0.251810460 0.783993860 C4 C 0.192275850 0.283189240 0.733127610 C5 C -0.076546830 0.107354780 0.930922510 C6 C 0.126618490 0.294200030 0.741328600 C7 C -0.049718830 -0.083869930 0.951369180 C8 C 0.036390270 0.273840530 0.800403730 C9 C -0.031867880 0.277244690 0.953000920 C10 C 0.002753320 0.001482790 0.932816020 C11 C -0.081668940 0.217515810 0.917645730 C12 C 0.012792550 0.242902120 0.850352950 C13 C -0.106838800 0.406101680 1.033400270 C14 C 0.078568390 0.231873460 0.842137440 C15 C -0.036201840 0.335622240 0.988757660 C16 C -0.010772300 0.096323730 0.922707600 C17 C -0.128628400 0.023516750 0.949223500 C18 C -0.167589760 0.357648000 1.005173760 C19 C -0.097646190 0.288273090 0.961218720 C20 C -0.172499680 0.417107790 1.041604770 C21 C -0.252844040 0.550452500 1.124856070 C22 C -0.180917130 0.538393040 1.115870010 C23 C -0.086681270 -0.270141670 0.980526260 C24 C -0.158598370 -0.258082020 0.989501940 C25 C 0.240756590 0.347580230 0.629342270 C26 C 0.312682590 0.335510240 0.620357140 N1 N 0.281207160 0.304249780 0.673546220 N2 N 0.154020680 0.325577530 0.689431960 N3 N -0.114371260 0.466819380 1.070657240 N4 N -0.241568160 0.488136830 1.086552190 N5 N -0.038836270 -0.181162840 0.962176490 N6 N -0.166022690 -0.159831420 0.978063640 O1 O -0.182840040 0.588210610 1.146343500 O2 O -0.314680590 0.610329850 1.162807740 O3 O -0.073287130 -0.351858970 0.988995870 O4 O -0.205112650 -0.329754750 1.005441750 O5 O 0.259220930 0.374404140 0.586678120 O6 O 0.391072380 0.352267870 0.570205440 H1 H 0.090896770 0.188575520 0.896091950 H2 H 0.219121940 0.243526310 0.777144190 H3 H -0.013910990 0.282598400 0.806249500 H4 H 0.053400130 -0.007871960 0.926599310 H5 H -0.132723060 0.226071630 0.924023100 H6 H 0.014282060 0.327695440 0.982776590 H7 H -0.179634290 0.031210910 0.955704970 H8 H -0.218764060 0.366759740 1.011895610 H9 H 0.008315020 -0.190305330 0.956448400 H10 H -0.213689170 -0.153072220 0.984171590 H11 H -0.289478340 0.496942610 1.093007720 H12 H -0.067455550 0.459719730 1.065268670 H13 H 0.329376230 0.296623300 0.666898840 H14 H 0.107362860 0.333865660 0.694630120 #END data_TH5_02310 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.9007 _cell_length_b 7.6915 _cell_length_c 42.6065 _cell_angle_alpha 90.0 _cell_angle_beta 58.2499 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.274863710 1.237600810 0.908712300 C2 C 0.252413320 1.108801690 0.817589620 C3 C 0.201002120 1.072821370 0.970584230 C4 C 0.182002300 0.913134500 0.989172030 C5 C 0.292540300 1.050842920 0.857816960 C6 C 0.210862830 0.758474230 0.970000600 C7 C 0.223554860 1.263463850 0.836759810 C8 C 0.258751720 0.763338670 0.932221190 C9 C 0.349412580 1.233637680 0.891406900 C10 C 0.229328490 1.311722440 0.866648720 C11 C 0.328276310 0.951369010 0.873230990 C12 C 0.277213580 0.921502630 0.914089330 C13 C 0.455868540 1.338892180 0.875720650 C14 C 0.248301830 1.076442770 0.933295590 C15 C 0.387756930 1.363156000 0.893217800 C16 C 0.263628360 1.205782450 0.877022430 C17 C 0.287078110 1.002231190 0.828286850 C18 C 0.445509400 1.053686640 0.854851770 C19 C 0.378326050 1.078700550 0.872199560 C20 C 0.484730050 1.184238230 0.856547050 C21 C 0.595810500 1.285484040 0.839484560 C22 C 0.564194230 1.454903410 0.860487290 C23 C 0.180854370 1.330464990 0.796186070 C24 C 0.212462940 1.161028230 0.775187700 C25 C 0.143858940 0.582896930 1.026697270 C26 C 0.112239580 0.752320400 1.047698160 N1 N 0.134563920 0.902179150 1.026730860 N2 N 0.190469530 0.602580670 0.989593280 N3 N 0.496758440 1.465243120 0.876694010 N4 N 0.552667750 1.165657540 0.839550660 N5 N 0.189529890 1.365493770 0.825166430 N6 N 0.245437420 1.065900660 0.788029180 O1 O 0.596323710 1.570333100 0.862567040 O2 O 0.654277810 1.259756590 0.824072400 O3 O 0.150631630 1.425674260 0.787799090 O4 O 0.208567320 1.115064230 0.749309410 O5 O 0.128781480 0.442865790 1.041735330 O6 O 0.070813960 0.753440780 1.080232030 H1 H 0.252422870 1.357862250 0.923618600 H2 H 0.178357290 1.191794180 0.985682450 H3 H 0.280786220 0.642863160 0.917637880 H4 H 0.206802070 1.431711820 0.881304000 H5 H 0.350715810 0.831110840 0.858322710 H6 H 0.365904900 1.483360480 0.907988150 H7 H 0.309235560 0.882775530 0.813260400 H8 H 0.468341340 0.934453540 0.839936690 H9 H 0.168427370 1.477567490 0.838742570 H10 H 0.266010270 0.954592930 0.773920380 H11 H 0.574214800 1.054671850 0.825602380 H12 H 0.476622570 1.577627840 0.890433710 H13 H 0.113275950 1.012780140 1.040944410 H14 H 0.210868760 0.489812390 0.976119630 #END data_TH5_02311 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.8252 _cell_length_b 12.1953 _cell_length_c 27.4187 _cell_angle_alpha 90.0 _cell_angle_beta 86.8916 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.553162160 0.802187630 0.848735530 C2 C 0.729795200 0.621914310 0.960609980 C3 C 0.312802790 0.814497700 0.855273750 C4 C 0.206215620 0.847680580 0.882619460 C5 C 0.627634080 0.781760480 0.930865690 C6 C 0.216515810 0.898949170 0.927977630 C7 C 0.719499660 0.570646830 0.915251880 C8 C 0.333413380 0.917085350 0.946038120 C9 C 0.627472050 0.908738860 0.845165950 C10 C 0.662825310 0.625560350 0.877529810 C11 C 0.572226090 0.897070270 0.932680890 C12 C 0.438131880 0.884070970 0.918812340 C13 C 0.746983370 1.053622900 0.806219860 C14 C 0.427813140 0.832711720 0.873371730 C15 C 0.681567880 0.954930360 0.803176250 C16 C 0.617317070 0.730399550 0.885425920 C17 C 0.683430250 0.728152020 0.968295260 C18 C 0.702191550 1.057514960 0.893939220 C19 C 0.637795220 0.960098650 0.890606310 C20 C 0.757291480 1.104887980 0.851578080 C21 C 0.880949240 1.256634780 0.813556010 C22 C 0.869660940 1.200474010 0.763868270 C23 C 0.824348740 0.403489560 0.943785520 C24 C 0.835617140 0.459647890 0.993475720 C25 C -0.011421920 0.916748190 0.939639440 C26 C -0.022705610 0.860577430 0.889953040 N1 N 0.088088650 0.831276230 0.866075630 N2 N 0.108040600 0.930588620 0.953940910 N3 N 0.803250060 1.103651700 0.765033490 N4 N 0.823222300 1.202957570 0.852899560 N5 N 0.766911710 0.464923030 0.909227200 N6 N 0.786865460 0.564238420 0.997090440 O1 O 0.915821380 1.238727150 0.726576930 O2 O 0.936495010 1.341685390 0.817658710 O3 O 0.863164910 0.312090510 0.935760330 O4 O 0.883807340 0.415031040 1.026850630 O5 O -0.101044650 0.946458140 0.964265000 O6 O -0.121729780 0.843479270 0.873185270 H1 H 0.545155950 0.762321140 0.813466480 H2 H 0.303809540 0.774882280 0.820203410 H3 H 0.340365560 0.956839380 0.981193010 H4 H 0.655322290 0.585135810 0.842555280 H5 H 0.580237720 0.936929960 0.967951140 H6 H 0.674138450 0.915912280 0.767884490 H7 H 0.691876110 0.767104240 1.003544170 H8 H 0.710722760 1.097865470 0.928872170 H9 H 0.760158000 0.426845510 0.876668830 H10 H 0.794972150 0.600202760 1.030042590 H11 H 0.831453230 1.240940830 0.885395490 H12 H 0.796606170 1.067587080 0.732020920 H13 H 0.079180790 0.794337420 0.833385550 H14 H 0.114007880 0.967706730 0.986757330 #END data_TH5_02312 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 36.2307 _cell_length_b 13.8974 _cell_length_c 12.3921 _cell_angle_alpha 90.0 _cell_angle_beta 119.1463 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.111669030 0.324861920 0.621636510 C2 C -0.010782300 0.197404540 0.497250130 C3 C 0.148654190 0.402467050 0.840494750 C4 C 0.165065350 0.390162130 0.967976070 C5 C 0.065058070 0.196302770 0.618419400 C6 C 0.163511480 0.299598610 1.015418030 C7 C -0.009228790 0.287965630 0.449804570 C8 C 0.145543710 0.221246260 0.935428190 C9 C 0.135439500 0.247483570 0.592225950 C10 C 0.029790710 0.332782490 0.487134650 C11 C 0.108792690 0.157254220 0.709436970 C12 C 0.129418380 0.234025260 0.809732400 C13 C 0.177165080 0.180877870 0.507599890 C14 C 0.130975840 0.324752060 0.762204940 C15 C 0.156903110 0.259750630 0.526550430 C16 C 0.066614450 0.287028600 0.570890570 C17 C 0.026681940 0.151560460 0.582075330 C18 C 0.153790240 0.078528240 0.621470210 C19 C 0.133881640 0.156755120 0.639749530 C20 C 0.175608940 0.090313010 0.555033780 C21 C 0.218549400 0.017422300 0.470036930 C22 C 0.220252810 0.116631500 0.418071310 C23 C -0.087330730 0.293330270 0.322663370 C24 C -0.089032850 0.194126690 0.374647460 C25 C 0.198565980 0.362790290 1.229739230 C26 C 0.200265090 0.462000930 1.177767150 N1 N 0.183218750 0.466083490 1.050926800 N2 N 0.180208140 0.290650470 1.142828770 N3 N 0.199227810 0.189303080 0.442085680 N4 N 0.196211860 0.013864450 0.533968360 N5 N -0.047276750 0.330921140 0.365645260 N6 N -0.050285970 0.155488650 0.457545050 O1 O 0.238722600 0.129642920 0.360388340 O2 O 0.235606290 -0.052214050 0.455665830 O3 O -0.118901240 0.335079730 0.249433940 O4 O -0.122021540 0.153232250 0.344739380 O5 O 0.212352440 0.349345990 1.338946950 O6 O 0.215463240 0.531214990 1.243673760 H1 H 0.112876310 0.395280930 0.584744040 H2 H 0.150015200 0.472873490 0.804716960 H3 H 0.144497150 0.151442790 0.973101000 H4 H 0.030643790 0.402893210 0.449851620 H5 H 0.107582030 0.086834920 0.746323290 H6 H 0.158299840 0.329551600 0.489441530 H7 H 0.025129880 0.081458630 0.618241020 H8 H 0.152777080 0.008114540 0.657797970 H9 H -0.046656600 0.396323400 0.330577350 H10 H -0.051909280 0.090099310 0.491009470 H11 H 0.195366490 -0.051975550 0.567665850 H12 H 0.200625400 0.254260540 0.407262930 H13 H 0.184561000 0.531919650 1.018029350 H14 H 0.179310900 0.225687160 1.178452870 #END data_TH5_02313 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 42.0298 _cell_length_b 42.0298 _cell_length_c 16.4075 _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 0.541407400 -0.063933240 0.394629190 C2 C 0.562774040 0.030406900 0.308298270 C3 C 0.482439590 -0.082624950 0.387264790 C4 C 0.455762960 -0.088834870 0.338574720 C5 C 0.550682460 -0.024893870 0.286703960 C6 C 0.457307790 -0.084161820 0.254072620 C7 C 0.561230410 0.025733970 0.392799690 C8 C 0.485530500 -0.073273070 0.218172690 C9 C 0.566854970 -0.084391680 0.353592640 C10 C 0.554359150 -0.004491470 0.424246350 C11 C 0.544266690 -0.055284360 0.238239790 C12 C 0.511746850 -0.067201310 0.266679400 C13 C 0.609214380 -0.122720890 0.344688850 C14 C 0.510199390 -0.071883430 0.351334040 C15 C 0.587082040 -0.105731020 0.391434180 C16 C 0.549135250 -0.029575170 0.371358070 C17 C 0.557448820 0.004859420 0.255151270 C18 C 0.590176110 -0.096377930 0.222344920 C19 C 0.568403580 -0.079709440 0.268937990 C20 C 0.610760940 -0.118046410 0.260187910 C21 C 0.654493230 -0.157338670 0.247054150 C22 C 0.652799790 -0.162458500 0.339621730 C23 C 0.573628990 0.082516980 0.419013990 C24 C 0.575317130 0.087636740 0.326444580 C25 C 0.401265180 -0.101407130 0.236968960 C26 C 0.399572130 -0.106523830 0.329538650 N1 N 0.427205790 -0.099690000 0.371686410 N2 N 0.430197990 -0.090637200 0.207994670 N3 N 0.630145750 -0.144509750 0.379770660 N4 N 0.633142450 -0.135453620 0.216079930 N5 N 0.566689700 0.051820400 0.443395630 N6 N 0.569682720 0.060871930 0.279705430 O1 O 0.670122950 -0.180906970 0.374423490 O2 O 0.673223200 -0.171525820 0.204735460 O3 O 0.578079640 0.103921900 0.466733910 O4 O 0.581170290 0.113307790 0.297042200 O5 O 0.378796460 -0.106479950 0.193013140 O6 O 0.375691870 -0.115856450 0.362707140 H1 H 0.540206790 -0.067566250 0.460335900 H2 H 0.480993470 -0.086321400 0.452619610 H3 H 0.486475320 -0.069733140 0.152700920 H4 H 0.553218820 -0.007853800 0.489759110 H5 H 0.545468090 -0.051648940 0.172534030 H6 H 0.586079840 -0.109526050 0.456806620 H7 H 0.558700940 0.008731400 0.189836800 H8 H 0.591568580 -0.092935420 0.156891390 H9 H 0.565656430 0.048811520 0.504559610 H10 H 0.570876380 0.064612260 0.218826090 H11 H 0.634539020 -0.132333310 0.154999850 H12 H 0.629311280 -0.148137620 0.440733980 H13 H 0.425727870 -0.103172300 0.432625400 H14 H 0.430951980 -0.087374080 0.146889310 #END data_TH5_02314 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.4523 _cell_length_b 16.6754 _cell_length_c 27.4689 _cell_angle_alpha 90.0 _cell_angle_beta 104.8104 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.361709620 0.995958940 0.101973190 C2 C 0.220778070 1.226477980 0.061326850 C3 C 0.348702150 0.933960960 0.187083270 C4 C 0.285234060 0.906357800 0.216800110 C5 C 0.213216120 1.083258380 0.070199440 C6 C 0.178056730 0.908785190 0.198163210 C7 C 0.327954730 1.224051090 0.079961830 C8 C 0.134235580 0.938820470 0.149790730 C9 C 0.323253370 0.946626660 0.053933920 C10 C 0.377837040 1.150619380 0.093773190 C11 C 0.163354700 1.000452400 0.067481300 C12 C 0.197441730 0.965944710 0.120713990 C13 C 0.335179050 0.860606570 -0.014642990 C14 C 0.304812830 0.963511410 0.139384200 C15 C 0.382760270 0.902766230 0.029256450 C16 C 0.320586270 1.080827110 0.088869270 C17 C 0.163366900 1.155475790 0.056481830 C18 C 0.168297370 0.907629840 -0.008040140 C19 C 0.215882440 0.949060560 0.035261990 C20 C 0.228002930 0.863038080 -0.033282100 C21 C 0.235278410 0.774478060 -0.104837590 C22 C 0.352685600 0.771816800 -0.084420220 C23 C 0.340767910 1.371564200 0.071677700 C24 C 0.223357490 1.374223760 0.051267890 C25 C 0.152859130 0.850008530 0.277095560 C26 C 0.270267780 0.847355440 0.297513060 N1 N 0.325493310 0.876006810 0.265123630 N2 N 0.117876410 0.880710120 0.229022080 N3 N 0.391545680 0.815487070 -0.040961360 N4 N 0.183929580 0.820199890 -0.077069140 N5 N 0.381990550 1.296139460 0.084148940 N6 N 0.174376250 1.300839980 0.048046350 O1 O 0.406708550 0.734094680 -0.105096150 O2 O 0.191487300 0.738961730 -0.142518130 O3 O 0.392856400 1.431412940 0.076385870 O4 O 0.177626860 1.436289020 0.038977980 O5 O 0.095657750 0.826817350 0.301555300 O6 O 0.310883820 0.821961490 0.338985380 H1 H 0.445047900 0.994073220 0.116463930 H2 H 0.431579070 0.931816430 0.201865970 H3 H 0.051179240 0.940437690 0.135721000 H4 H 0.460837930 1.149400880 0.108159450 H5 H 0.080016840 1.002344460 0.052989810 H6 H 0.465781780 0.900487970 0.043369550 H7 H 0.080434840 1.158014180 0.042013120 H8 H 0.085386660 0.909117230 -0.022784830 H9 H 0.459436600 1.295334130 0.097544950 H10 H 0.097029100 1.303539640 0.034532100 H11 H 0.106613310 0.821382290 -0.090982240 H12 H 0.469021490 0.813166020 -0.027957930 H13 H 0.402759980 0.873886420 0.279098130 H14 H 0.040351050 0.882086380 0.216078340 #END data_TH5_02315 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 23.3101 _cell_length_b 23.3101 _cell_length_c 23.3101 _cell_angle_alpha 116.9487 _cell_angle_beta 116.9487 _cell_angle_gamma 116.9487 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.335048680 0.157758440 0.636406710 C2 C 0.523630200 0.176924640 0.832150580 C3 C 0.114080930 -0.017779060 0.473262460 C4 C 0.023837680 -0.080329140 0.442336310 C5 C 0.426199330 0.197303120 0.784566700 C6 C 0.047766700 -0.044235330 0.526669310 C7 C 0.499705550 0.140835010 0.747821500 C8 C 0.161963520 0.054443960 0.642015740 C9 C 0.406849140 0.278581010 0.729221150 C10 C 0.438588480 0.133026410 0.681576910 C11 C 0.379335630 0.224558160 0.792483970 C12 C 0.250510560 0.115669210 0.671788390 C13 C 0.512201420 0.458858390 0.826718750 C14 C 0.226538310 0.079511430 0.587303240 C15 C 0.447110460 0.349905120 0.735383730 C16 C 0.402228850 0.161145610 0.700083190 C17 C 0.486466250 0.205247470 0.850328970 C18 C 0.495004700 0.422136330 0.904143630 C19 C 0.430825470 0.314742480 0.813709460 C20 C 0.536137660 0.494956100 0.911056200 C21 C 0.645839540 0.682463180 1.015492760 C22 C 0.619621910 0.642921300 0.923106920 C23 C 0.599038480 0.118164670 0.792941010 C24 C 0.625238220 0.157689800 0.885314280 C25 C -0.160053760 -0.207326160 0.381182260 C26 C -0.186267080 -0.246870620 0.288797480 N1 N -0.091019930 -0.178986440 0.328663190 N2 N -0.044667010 -0.109069650 0.492026670 N3 N 0.554837010 0.534096370 0.837008260 N4 N 0.601208760 0.604024600 1.000384980 N5 N 0.538319420 0.113521590 0.732674610 N6 N 0.584673540 0.183441660 0.896038090 O1 O 0.653531890 0.703166670 0.926088360 O2 O 0.701573950 0.775642520 1.095429890 O3 O 0.629624400 0.093064140 0.774763950 O4 O 0.677639210 0.165505130 0.944086050 O5 O -0.235418300 -0.258925410 0.357926690 O6 O -0.283471190 -0.331422520 0.188571010 H1 H 0.316444870 0.129694240 0.570833530 H2 H 0.094624370 -0.046453220 0.407312760 H3 H 0.179552920 0.081646360 0.706629690 H4 H 0.420513640 0.104991400 0.616513530 H5 H 0.397944570 0.252622310 0.858059890 H6 H 0.429066100 0.322791310 0.670545740 H7 H 0.505440350 0.233096180 0.915832500 H8 H 0.514020270 0.450910150 0.969879470 H9 H 0.521691930 0.087330380 0.672096460 H10 H 0.602591450 0.209365270 0.957247750 H11 H 0.619187480 0.631284730 1.061930740 H12 H 0.538257290 0.509227000 0.776755730 H13 H -0.109643930 -0.206120530 0.266799870 H14 H -0.028732490 -0.084068450 0.551963030 #END data_TH5_02316 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 38.045 _cell_length_b 37.3742 _cell_length_c 7.411 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.722961920 0.875836170 0.791898540 C2 C 0.704670450 0.779269540 0.489425250 C3 C 0.782409650 0.881364720 0.963446640 C4 C 0.819187510 0.882065020 0.953936460 C5 C 0.731422190 0.837033120 0.529795150 C6 C 0.836088130 0.878569350 0.786782320 C7 C 0.687768820 0.782765400 0.656574560 C8 C 0.816228660 0.874368630 0.628964790 C9 C 0.712905060 0.905315920 0.658570460 C10 C 0.692791050 0.813642720 0.760674710 C11 C 0.754239920 0.869366290 0.482542740 C12 C 0.779941990 0.873704810 0.639570990 C13 C 0.683478490 0.958204710 0.551842880 C14 C 0.763010790 0.877207530 0.807026890 C15 C 0.689865880 0.933284480 0.689247340 C16 C 0.714490740 0.840535020 0.697248680 C17 C 0.726612070 0.806647420 0.426191690 C18 C 0.723681110 0.926287820 0.354760770 C19 C 0.729835170 0.901813360 0.491111160 C20 C 0.700377010 0.954707890 0.384684780 C21 C 0.670839280 1.009062330 0.266857970 C22 C 0.652326710 1.012892210 0.449970350 C23 C 0.659396260 0.723390600 0.622766510 C24 C 0.677914110 0.719559480 0.439665980 C25 C 0.894785100 0.883401890 0.930397490 C26 C 0.876271100 0.887228390 1.113510150 N1 N 0.839981930 0.886184090 1.107448980 N2 N 0.872720930 0.879411890 0.783649960 N3 N 0.660507800 0.986884970 0.575680320 N4 N 0.693241800 0.980110240 0.251867470 N5 N 0.666179890 0.754868750 0.714178150 N6 N 0.698918030 0.748098120 0.390380730 O1 O 0.632084250 1.036999790 0.480884360 O2 O 0.666024580 1.029982680 0.145231280 O3 O 0.640296690 0.700402970 0.681775070 O4 O 0.674245780 0.693378260 0.346138800 O5 O 0.926401400 0.883862010 0.916719440 O6 O 0.892462780 0.890872830 1.252392360 H1 H 0.709819730 0.878553790 0.921871130 H2 H 0.769585240 0.884094270 1.093517720 H3 H 0.829570330 0.871684270 0.500247960 H4 H 0.679585070 0.816082220 0.889883340 H5 H 0.767380710 0.866646240 0.352567710 H6 H 0.676649010 0.936234890 0.818155540 H7 H 0.739571340 0.803675680 0.296608620 H8 H 0.736626510 0.923823990 0.224870480 H9 H 0.653796460 0.757011740 0.834610870 H10 H 0.710947430 0.745191240 0.269410890 H11 H 0.705250920 0.977936720 0.130453290 H12 H 0.648107660 0.989759130 0.695679870 H13 H 0.828149870 0.888735170 1.229134160 H14 H 0.885298120 0.876918520 0.663919490 #END data_TH5_02317 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 26.2057 _cell_length_b 10.9471 _cell_length_c 19.5528 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.581735070 0.535361000 0.024681610 C2 C 0.640716420 0.385598190 -0.162938980 C3 C 0.597533590 0.412085250 0.136517370 C4 C 0.632977340 0.361142820 0.181967190 C5 C 0.650691490 0.491090730 -0.055853470 C6 C 0.685398780 0.373410990 0.169449930 C7 C 0.588295150 0.373333380 -0.150423580 C8 C 0.702431180 0.436630980 0.111468820 C9 C 0.599108210 0.668574400 0.022005800 C10 C 0.567062070 0.420378470 -0.090156350 C11 C 0.678752250 0.558065530 0.001514760 C12 C 0.667189430 0.486620820 0.066875170 C13 C 0.590820660 0.887265180 0.026484570 C14 C 0.614673250 0.474332570 0.079415830 C15 C 0.568786050 0.770857400 0.030487000 C16 C 0.598175680 0.478801310 -0.043314520 C17 C 0.671961650 0.444923700 -0.115201650 C18 C 0.673681300 0.795408660 0.005432210 C19 C 0.651624150 0.680865680 0.009463370 C20 C 0.643241150 0.899534550 0.013962610 C21 C 0.637153120 1.125526480 0.018001080 C22 C 0.579728370 1.112085950 0.031715880 C23 C 0.575557600 0.264043120 -0.260227160 C24 C 0.632984650 0.277468920 -0.273934620 C25 C 0.706719350 0.257279710 0.274560990 C26 C 0.649293570 0.243832090 0.288270180 N1 N 0.617748320 0.297506990 0.240265190 N2 N 0.719295700 0.321269790 0.216017290 N3 N 0.561996460 0.993318920 0.034647770 N4 N 0.663542570 1.017086380 0.010388210 N5 N 0.558656680 0.313655910 -0.199314790 N6 N 0.660202780 0.337423880 -0.223561680 O1 O 0.552260620 1.199562910 0.039340190 O2 O 0.657527830 1.224199720 0.014211580 O3 O 0.547408230 0.213578310 -0.300107010 O4 O 0.652680410 0.238176450 -0.325230290 O5 O 0.738411430 0.214657730 0.312488350 O6 O 0.633142020 0.189995580 0.337615460 H1 H 0.540973400 0.525821770 0.034412820 H2 H 0.557037920 0.402070750 0.146680280 H3 H 0.743095010 0.445604070 0.102251000 H4 H 0.526436630 0.410394400 -0.080960350 H5 H 0.719513410 0.567600880 -0.008221490 H6 H 0.528168430 0.762366280 0.040201030 H7 H 0.712495530 0.453936760 -0.125385060 H8 H 0.714222060 0.805912950 -0.004241560 H9 H 0.520735290 0.304106050 -0.190987040 H10 H 0.697992730 0.345579960 -0.233306500 H11 H 0.701342390 1.027396160 0.001378770 H12 H 0.524085930 0.985908270 0.043714890 H13 H 0.580014140 0.287881350 0.249978600 H14 H 0.757271960 0.329374050 0.207657490 #END data_TH5_02318 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 19.6911 _cell_length_b 19.7428 _cell_length_c 9.2629 _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 0.093491380 0.142781410 0.427654240 C2 C 0.263829660 0.279400770 0.417194890 C3 C 0.090533120 0.052831440 0.632978550 C4 C 0.089360250 0.039698730 0.781619280 C5 C 0.156717540 0.241647930 0.512661460 C6 C 0.089725030 0.093510030 0.880350880 C7 C 0.263464310 0.225591630 0.318460270 C8 C 0.091265200 0.160510010 0.830545160 C9 C 0.032532490 0.190015890 0.410183040 C10 C 0.209272710 0.179595840 0.317134400 C11 C 0.094167200 0.242371370 0.610377520 C12 C 0.092418530 0.173017980 0.683661030 C13 C -0.071862800 0.231746040 0.308810890 C14 C 0.092051690 0.119109430 0.584750950 C15 C -0.019405560 0.183794420 0.310557490 C16 C 0.156352170 0.187740510 0.413750880 C17 C 0.210003230 0.287273790 0.514709190 C18 C -0.018672670 0.291476510 0.508109900 C19 C 0.032898870 0.243926140 0.509089420 C20 C -0.071496030 0.285559930 0.407534850 C21 C -0.179089650 0.331087870 0.307675920 C22 C -0.179490130 0.272138400 0.199524630 C23 C 0.373849520 0.261997080 0.215412020 C24 C 0.374252880 0.320940110 0.323582320 C25 C 0.086988550 0.014173080 1.087899720 C26 C 0.086594430 -0.044775190 0.979742900 N1 N 0.087820690 -0.026140480 0.835963470 N2 N 0.088528540 0.078098870 1.027220520 N3 N -0.125408350 0.227840390 0.210678090 N4 N -0.124696360 0.332087490 0.401917890 N5 N 0.318057070 0.219705150 0.223433540 N6 N 0.318761980 0.323944020 0.414686740 O1 O -0.224090540 0.265323560 0.111290200 O2 O -0.223362460 0.373377230 0.309559980 O3 O 0.419263990 0.253541270 0.129736310 O4 O 0.420007180 0.361586370 0.328038440 O5 O 0.086035120 0.004908930 1.216708970 O6 O 0.085319700 -0.103151500 1.018442810 H1 H 0.093208670 0.100940340 0.350880730 H2 H 0.090236140 0.010810150 0.557455540 H3 H 0.091536570 0.201799450 0.907880600 H4 H 0.209484520 0.138114290 0.240266560 H5 H 0.094454430 0.284214430 0.687146020 H6 H -0.020170070 0.142328410 0.233667100 H7 H 0.210778260 0.329104190 0.590697020 H8 H -0.018868650 0.333326830 0.584064760 H9 H 0.318500430 0.181099530 0.151498180 H10 H 0.319734980 0.363050200 0.485359150 H11 H -0.125125350 0.371222820 0.472541820 H12 H -0.126362380 0.189258680 0.138706620 H13 H 0.087549900 -0.065526160 0.765971020 H14 H 0.088776560 0.116430330 1.099823540 #END data_TH5_02319 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 41.4592 _cell_length_b 8.2143 _cell_length_c 20.1815 _cell_angle_alpha 90.0 _cell_angle_beta 125.5956 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.126960250 0.514297020 0.284479570 C2 C 0.049649000 0.536293580 0.022481410 C3 C 0.105323460 0.329798090 0.357029340 C4 C 0.095560860 0.173244410 0.367592450 C5 C 0.098974110 0.403926280 0.148651230 C6 C 0.096186650 0.041593390 0.324155540 C7 C 0.049023980 0.667946670 0.065917160 C8 C 0.106574470 0.066359200 0.270108390 C9 C 0.167790980 0.486273870 0.302400910 C10 C 0.073581380 0.667158820 0.151297570 C11 C 0.128118130 0.270649360 0.204089120 C12 C 0.116166680 0.221271690 0.260046300 C13 C 0.237088830 0.533768230 0.364461010 C14 C 0.115540540 0.353160120 0.303563000 C15 C 0.201833270 0.575650510 0.354890030 C16 C 0.098347320 0.535815370 0.192165710 C17 C 0.074832670 0.403710640 0.064378440 C18 C 0.203085090 0.312225840 0.267965630 C19 C 0.168417800 0.354388520 0.258883310 C20 C 0.237714290 0.402125190 0.321020280 C21 C 0.309174220 0.444907570 0.382963560 C22 C 0.308488690 0.589120540 0.430548780 C23 C -0.001842440 0.810567210 -0.062104170 C24 C -0.001160450 0.666337630 -0.109687040 C25 C 0.075609670 -0.150012720 0.388104500 C26 C 0.074921090 -0.005791570 0.435683060 N1 N 0.085048180 0.143010970 0.420694990 N2 N 0.086259640 -0.112014830 0.336551010 N3 N 0.272224920 0.619795530 0.416565430 N4 N 0.273436070 0.364786800 0.332411690 N5 N 0.023512600 0.797249150 0.021742320 N6 N 0.024725860 0.542226520 -0.062398610 O1 O 0.337697870 0.669457330 0.476801730 O2 O 0.338955990 0.405081700 0.389583830 O3 O -0.023113970 0.926952100 -0.096000630 O4 O -0.021867240 0.662551480 -0.183225640 O5 O 0.067376730 -0.286605160 0.395528830 O6 O 0.066110520 -0.022225080 0.482740620 H1 H 0.126473430 0.616667910 0.318253230 H2 H 0.104748310 0.430881420 0.390950960 H3 H 0.106966040 -0.036380490 0.236777610 H4 H 0.072869270 0.769679960 0.184340280 H5 H 0.128602970 0.168284960 0.170309840 H6 H 0.201668110 0.677776010 0.388803820 H7 H 0.075090480 0.302409060 0.030172480 H8 H 0.203888030 0.210540260 0.234622540 H9 H 0.022736210 0.893199050 0.052273740 H10 H 0.024850220 0.448026940 -0.094599470 H11 H 0.274347630 0.270033560 0.301456360 H12 H 0.272231810 0.715182580 0.448342320 H13 H 0.084457950 0.236892620 0.452477490 H14 H 0.086577570 -0.208276230 0.305606860 #END data_TH5_02320 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 29.9317 _cell_length_b 7.6712 _cell_length_c 14.4506 _cell_angle_alpha 90.0 _cell_angle_beta 62.7742 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.073839790 0.731711120 0.716044760 C2 C -0.006279580 1.197842830 0.867814490 C3 C 0.064883030 0.622745180 0.554759690 C4 C 0.071478670 0.657713310 0.454113760 C5 C 0.062370000 1.047958250 0.729342280 C6 C 0.091608260 0.817874710 0.406631960 C7 C -0.026408410 1.037684230 0.915298520 C8 C 0.105161780 0.943237080 0.459747570 C9 C 0.126590300 0.764361270 0.704132970 C10 C -0.001878330 0.881867570 0.869264150 C11 C 0.111093570 1.028125870 0.628170630 C12 C 0.098523860 0.907657020 0.559060440 C13 C 0.202123760 0.704163840 0.718192220 C14 C 0.078358830 0.747204700 0.606627210 C15 C 0.153971150 0.654426280 0.734844560 C16 C 0.042204240 0.887509680 0.776910590 C17 C 0.038401810 1.202360100 0.774245640 C18 C 0.194249380 0.974920500 0.639843150 C19 C 0.146755850 0.924815180 0.656568830 C20 C 0.222252230 0.864329600 0.670717360 C21 C 0.301053590 0.809767340 0.682976130 C22 C 0.279002990 0.634315410 0.734986200 C23 C -0.098107560 1.184689450 1.060268180 C24 C -0.076059410 1.360138610 1.008245660 C25 C 0.085444230 0.733144840 0.247214410 C26 C 0.063389280 0.557699590 0.299232310 N1 N 0.058514530 0.536846450 0.398413660 N2 N 0.097507370 0.847101420 0.306435270 N3 N 0.231300310 0.598263430 0.747647460 N4 N 0.270291330 0.908531900 0.655685060 N5 N -0.070929640 1.039345430 1.008322640 N6 N -0.031935170 1.349594630 0.916344800 O1 O 0.301959140 0.535547470 0.762652760 O2 O 0.342383550 0.857155590 0.667296020 O3 O -0.136497380 1.175461770 1.140869450 O4 O -0.096083480 1.497080870 1.045498500 O5 O 0.091676420 0.768106730 0.160666930 O6 O 0.051241860 0.446498400 0.256027060 H1 H 0.058187080 0.607176260 0.752967830 H2 H 0.049270360 0.498348620 0.590812520 H3 H 0.120711450 1.066807260 0.422289950 H4 H -0.017777440 0.758577590 0.906658080 H5 H 0.126743420 1.152667500 0.591254160 H6 H 0.138737130 0.530162500 0.771660300 H7 H 0.053668690 1.327033020 0.738128090 H8 H 0.210178260 1.098630000 0.603158730 H9 H -0.085918280 0.924682170 1.043531000 H10 H -0.017853990 1.466242520 0.882968280 H11 H 0.285328390 1.023789220 0.621490710 H12 H 0.217263820 0.482208340 0.782031250 H13 H 0.043925460 0.420605280 0.431697220 H14 H 0.111996110 0.962166490 0.271136870 #END data_TH5_02321 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.8568 _cell_length_b 25.2881 _cell_length_c 41.9182 _cell_angle_alpha 90.0 _cell_angle_beta 162.9301 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.068946830 0.141745990 0.721029370 C2 C 0.882013620 0.010586850 0.900737730 C3 C -0.431190680 0.174476390 0.552259110 C4 C -0.759241420 0.162562650 0.449971390 C5 C 0.209778430 0.047652230 0.747748090 C6 C -0.936314850 0.111819710 0.405940260 C7 C 1.059092290 0.061328890 0.944771190 C8 C -0.785514370 0.072937140 0.464152120 C9 C -0.121576610 0.126271860 0.705995420 C10 C 0.808842750 0.105440430 0.889687940 C11 C -0.258760700 0.047834820 0.639541530 C12 C -0.461634830 0.085030990 0.565053580 C13 C -0.318732570 0.136581230 0.712223400 C14 C -0.284247140 0.135865980 0.609163310 C15 C -0.130779510 0.156757660 0.731098910 C16 C 0.387173950 0.098486170 0.791859610 C17 C 0.454494910 0.003900780 0.801574310 C18 C -0.485067640 0.055217830 0.643003030 C19 C -0.298957370 0.075436350 0.661888400 C20 C -0.495779990 0.085837160 0.668199630 C21 C -0.707330430 0.094091180 0.672546940 C22 C -0.513369070 0.149678410 0.720776760 C23 C 1.760330860 0.025496100 1.104543630 C24 C 1.566337480 -0.030090120 1.056301160 C25 C -1.434130560 0.136958710 0.239802380 C26 C -1.240130200 0.192544440 0.288040800 N1 N -0.919005930 0.200010000 0.389239180 N2 N -1.262017450 0.101713960 0.303945270 N3 N -0.336490140 0.165652890 0.736056110 N4 N -0.679443290 0.067353080 0.650779260 N5 N 1.485678430 0.066130880 1.043602480 N6 N 1.142662520 -0.032163580 0.958308790 O1 O -0.516422830 0.177240800 0.743534110 O2 O -0.872039890 0.075347220 0.655105780 O3 O 2.127212410 0.032854730 1.189750480 O4 O 1.771584960 -0.069041130 1.101308840 O5 O -1.716930020 0.125179340 0.151988460 O6 O -1.361271690 0.227074040 0.240421020 H1 H 0.206644180 0.181201690 0.755269500 H2 H -0.296311820 0.213880360 0.585609780 H3 H -0.924770030 0.033779660 0.429335010 H4 H 0.949015040 0.144549700 0.924477680 H5 H -0.396427310 0.008377430 0.605308660 H6 H 0.005367980 0.196086860 0.765207060 H7 H 0.320517650 -0.035550600 0.768194790 H8 H -0.623022740 0.015983630 0.608954170 H9 H 1.618004380 0.102527760 1.076415110 H10 H 1.019227710 -0.069051420 0.927520040 H11 H -0.808619520 0.030778700 0.619024780 H12 H -0.209915690 0.202363960 0.767896350 H13 H -0.794240160 0.236827930 0.419987730 H14 H -1.393028520 0.065247840 0.271094620 #END data_TH5_02322 loop_ _symmetry_equiv_pos_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 10.8754 _cell_length_b 34.5547 _cell_length_c 7.4732 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.596299930 0.356973980 0.606893490 C2 C 0.737658120 0.302443760 0.131515150 C3 C 0.719139340 0.415278200 0.735977870 C4 C 0.766183340 0.452557620 0.708460600 C5 C 0.631257950 0.353796360 0.283985570 C6 C 0.747016060 0.471395640 0.544689950 C7 C 0.756821980 0.283604960 0.295282560 C8 C 0.680788200 0.452973500 0.408263840 C9 C 0.460147570 0.362679550 0.563478850 C10 C 0.712775680 0.300060970 0.454211440 C11 C 0.560827120 0.391837360 0.303798960 C12 C 0.634683090 0.416178440 0.436545530 C13 C 0.241432670 0.358775920 0.607899110 C14 C 0.653882910 0.397306700 0.600613540 C15 C 0.361302550 0.351324940 0.667397140 C16 C 0.650458910 0.334924060 0.448049760 C17 C 0.674424810 0.337758650 0.126497090 C18 C 0.322946110 0.389016320 0.339679840 C19 C 0.440944730 0.381550350 0.399408830 C20 C 0.222264270 0.377611390 0.444123570 C21 C -0.004075470 0.374473270 0.482255200 C22 C 0.016922670 0.353838560 0.661661250 C23 C 0.867370780 0.229785430 0.145778320 C24 C 0.846387190 0.250424620 -0.033623200 C25 C 0.861907860 0.529224070 0.648172820 C26 C 0.882913210 0.508586440 0.827572200 N1 N 0.832600400 0.471968250 0.840405380 N2 N 0.795473110 0.508459900 0.523158980 N3 N 0.138602480 0.347945690 0.707426370 N4 N 0.101470570 0.384431530 0.390164960 N5 N 0.820192960 0.248531400 0.293988650 N6 N 0.783060670 0.285022880 -0.023252250 O1 O -0.067413800 0.343574620 0.755362540 O2 O -0.105904600 0.381406350 0.426507340 O3 O 0.921367600 0.199334060 0.155548000 O4 O 0.882915050 0.237170840 -0.173314850 O5 O 0.901005770 0.561323560 0.619379500 O6 O 0.939522320 0.523490380 0.948236700 H1 H 0.611203730 0.342325120 0.734234590 H2 H 0.734490400 0.400950320 0.863252710 H3 H 0.666470420 0.467810300 0.281984430 H4 H 0.728104530 0.285241740 0.580283480 H5 H 0.545927240 0.406483770 0.176450890 H6 H 0.375134210 0.336726160 0.794382670 H7 H 0.660075270 0.352104540 -0.000981890 H8 H 0.307101130 0.403578480 0.213103260 H9 H 0.834730870 0.234586670 0.411240300 H10 H 0.769928460 0.298288290 -0.142522940 H11 H 0.086178630 0.398008960 0.272196640 H12 H 0.150995090 0.334315360 0.825983150 H13 H 0.847202280 0.458728510 0.959375260 H14 H 0.782380930 0.522429410 0.405609540 #END data_TH5_02323 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.2606 _cell_length_b 21.1616 _cell_length_c 12.5367 _cell_angle_alpha 90.0 _cell_angle_beta 68.6131 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.218568290 0.700838210 0.026508940 C2 C 0.213699950 0.551620940 -0.204993290 C3 C 0.032950930 0.744776910 0.162754030 C4 C -0.066770820 0.732514930 0.250389290 C5 C 0.194670320 0.590707770 -0.018459740 C6 C -0.091311190 0.671360620 0.295395880 C7 C 0.238244000 0.612774020 -0.250001320 C8 C -0.016157080 0.622404130 0.252811960 C9 C 0.298544060 0.676487650 0.079166290 C10 C 0.240942130 0.663120960 -0.178493260 C11 C 0.173151500 0.587658510 0.109801950 C12 C 0.082071320 0.634918600 0.166308070 C13 C 0.452957450 0.679172280 0.136505510 C14 C 0.106656920 0.696183740 0.121221740 C15 C 0.387366090 0.708399770 0.085089020 C16 C 0.219256130 0.651971720 -0.063548270 C17 C 0.191829600 0.540747720 -0.088428790 C18 C 0.338268700 0.586026100 0.175137330 C19 C 0.273962150 0.615221770 0.124250730 C20 C 0.428422340 0.618016580 0.181504980 C21 C 0.586430080 0.617924480 0.242726070 C22 C 0.613309490 0.684917050 0.193427370 C23 C 0.259031920 0.575343540 -0.444389210 C24 C 0.232134690 0.508352780 -0.395081940 C25 C -0.271238590 0.705944000 0.430621420 C26 C -0.244358850 0.772935120 0.381311920 N1 N -0.143933170 0.779771520 0.295310070 N2 N -0.191472590 0.661307350 0.382492910 N3 N 0.543411080 0.709229120 0.144714730 N4 N 0.495885030 0.590760290 0.231881530 N5 N 0.259461700 0.621415970 -0.366439130 N6 N 0.211926100 0.502953450 -0.279254930 O1 O 0.690237490 0.713989070 0.197280220 O2 O 0.640953180 0.591189000 0.287667960 O3 O 0.278349400 0.586587310 -0.544309750 O4 O 0.229030170 0.463786160 -0.453919890 O5 O -0.356259160 0.693518890 0.506089200 O6 O -0.306989410 0.816321450 0.415689960 H1 H 0.237651960 0.748389390 -0.008489690 H2 H 0.051151050 0.792284680 0.128511060 H3 H -0.035953860 0.575231640 0.288245170 H4 H 0.260025890 0.710280380 -0.214193000 H5 H 0.154069490 0.540105510 0.144792070 H6 H 0.407069980 0.755753650 0.050518200 H7 H 0.172922150 0.493227370 -0.054448080 H8 H 0.319987520 0.538697050 0.210234000 H9 H 0.277316480 0.665317350 -0.400176090 H10 H 0.194324210 0.458534170 -0.247985130 H11 H 0.479188180 0.546617030 0.264762070 H12 H 0.562156950 0.753408000 0.112591100 H13 H -0.127367940 0.824172020 0.263653260 H14 H -0.210346250 0.617386940 0.415847600 #END data_TH5_02324 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.3834 _cell_length_b 32.9004 _cell_length_c 13.8289 _cell_angle_alpha 90.0 _cell_angle_beta 124.8156 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.455456560 0.392106680 0.545234780 C2 C 0.276453000 0.434412750 0.190145080 C3 C 0.320441590 0.342007930 0.582810960 C4 C 0.256581440 0.304390960 0.557485070 C5 C 0.387884280 0.383772880 0.342140480 C6 C 0.254955580 0.277776530 0.477502700 C7 C 0.278082420 0.461027740 0.270126870 C8 C 0.317184470 0.288751740 0.422760050 C9 C 0.593179020 0.379394530 0.583208100 C10 C 0.335082740 0.448827120 0.386838090 C11 C 0.452447110 0.342851300 0.397208930 C12 C 0.379978900 0.325937110 0.448257030 C13 C 0.829635650 0.376959770 0.705991750 C14 C 0.381609980 0.352599300 0.528385800 C15 C 0.711217380 0.391495530 0.684076220 C16 C 0.389513960 0.410435530 0.422266350 C17 C 0.331824580 0.395568470 0.226787610 C18 C 0.707966750 0.338243030 0.524024570 C19 C 0.591551230 0.352733110 0.503079250 C20 C 0.828011270 0.350347700 0.626006280 C21 C 1.071665080 0.346588810 0.748830360 C22 C 1.073444630 0.375742340 0.836448890 C23 C 0.163323020 0.514475600 0.117202270 C24 C 0.161527140 0.485318170 0.029581200 C25 C 0.125968600 0.226844090 0.503727600 C26 C 0.127740780 0.256000630 0.591338120 N1 N 0.193408750 0.292228570 0.609866820 N2 N 0.190256750 0.240672990 0.454928780 N3 N 0.951289110 0.388196940 0.806282720 N4 N 0.948142300 0.336646560 0.651336260 N5 N 0.221872480 0.499376990 0.229855180 N6 N 0.218726370 0.447821650 0.074922510 O1 O 1.174828450 0.386860030 0.925237240 O2 O 1.171564870 0.333412840 0.764633360 O3 O 0.116668070 0.548168060 0.088984960 O4 O 0.113361770 0.494716820 -0.071638950 O5 O 0.071969860 0.194197080 0.479611340 O6 O 0.075206930 0.247646820 0.640204330 H1 H 0.456721010 0.412802190 0.607425240 H2 H 0.321128350 0.362387970 0.644862860 H3 H 0.315347440 0.267927670 0.360977850 H4 H 0.335826610 0.469662810 0.448051350 H5 H 0.451178600 0.322158170 0.335011920 H6 H 0.713563400 0.412085130 0.746559390 H7 H 0.330054920 0.375199410 0.164173090 H8 H 0.707797590 0.317631760 0.462671440 H9 H 0.222317190 0.518932230 0.286608160 H10 H 0.216809290 0.428936130 0.016158480 H11 H 0.948536690 0.317411520 0.594393370 H12 H 0.954029550 0.407400850 0.864852680 H13 H 0.193736860 0.311130900 0.667804270 H14 H 0.188248940 0.221134740 0.397361460 #END data_TH5_02325 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 21.3142 _cell_length_b 24.1062 _cell_length_c 13.1335 _cell_angle_alpha 90.0 _cell_angle_beta 148.8773 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.444792120 0.915939420 0.998258100 C2 C 0.589978080 0.777826950 1.368368960 C3 C 0.597213750 0.976874060 1.107949200 C4 C 0.685153140 0.979686150 1.153213170 C5 C 0.526705140 0.821919950 1.124972220 C6 C 0.716588400 0.931876200 1.142145680 C7 C 0.558539440 0.825635450 1.379432550 C8 C 0.660120020 0.881203980 1.085808750 C9 C 0.337257770 0.890429270 0.792135880 C10 C 0.510887600 0.871821310 1.262250810 C11 C 0.502969990 0.827456260 0.977776640 C12 C 0.573426090 0.878797610 1.041396570 C13 C 0.130779460 0.881467050 0.448032770 C14 C 0.541932240 0.926694230 1.052480210 C15 C 0.219175490 0.909894580 0.627077160 C16 C 0.495212320 0.869815450 1.136058940 C17 C 0.573796810 0.776151570 1.240108690 C18 C 0.282073210 0.814222320 0.604932720 C19 C 0.368748210 0.842531580 0.781048830 C20 C 0.162211730 0.833655080 0.436966880 C21 C -0.049144010 0.822183200 0.081755390 C22 C -0.083577600 0.874558020 0.093879330 C23 C 0.622263600 0.782418090 1.630808160 C24 C 0.656714400 0.730046820 1.618701730 C25 C 0.865715080 0.984258260 1.245518770 C26 C 0.831285780 1.036631300 1.257657930 N1 N 0.743642690 1.029202150 1.209926530 N2 N 0.804539080 0.936587860 1.188491120 N3 N 0.010471890 0.899310600 0.277295740 N4 N 0.071360230 0.806690350 0.255861680 N5 N 0.576173510 0.825471320 1.509054710 N6 N 0.637064290 0.732858160 1.487610550 O1 O -0.185815280 0.892578740 -0.047525430 O2 O -0.122689670 0.796575800 -0.069757100 O3 O 0.634830640 0.785444280 1.739411230 O4 O 0.697997200 0.689443700 1.717235840 O5 O 0.941039020 0.985009530 1.283418400 O6 O 0.877934370 1.081015360 1.305690710 H1 H 0.420348150 0.953114200 1.006864960 H2 H 0.573535810 1.014128480 1.116974150 H3 H 0.685115840 0.844438190 1.077709480 H4 H 0.486846130 0.908627840 1.271941660 H5 H 0.527415890 0.790279330 0.969179510 H6 H 0.193892740 0.946865260 0.634059300 H7 H 0.598420520 0.738938010 1.232659490 H8 H 0.305454470 0.777169020 0.594783650 H9 H 0.553884170 0.859702650 1.518647920 H10 H 0.660189380 0.698042760 1.481234740 H11 H 0.092690750 0.772106110 0.245587140 H12 H -0.013596970 0.933775740 0.283009850 H13 H 0.721904850 1.064076990 1.218615580 H14 H 0.828192810 0.902414360 1.181174310 #END data_TH5_02326 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 23.2069 _cell_length_b 23.2069 _cell_length_c 23.2069 _cell_angle_alpha 116.9213 _cell_angle_beta 116.9213 _cell_angle_gamma 116.9213 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.489408880 0.229378340 0.003463710 C2 C 0.362422720 -0.006938210 -0.031891400 C3 C 0.629891380 0.436108310 0.194108120 C4 C 0.735143920 0.539168940 0.314204720 C5 C 0.509307710 0.153308050 0.042815630 C6 C 0.809346080 0.551584590 0.372421040 C7 C 0.288219040 -0.019357250 -0.090110870 C8 C 0.778371750 0.460951620 0.310602120 C9 C 0.527750890 0.215987240 -0.033736580 C10 C 0.325108430 0.055224430 -0.081606410 C11 C 0.626734870 0.252354730 0.111204790 C12 C 0.674328610 0.359527850 0.192087000 C13 C 0.539492840 0.184093060 -0.139468030 C14 C 0.599993400 0.347090630 0.133765270 C15 C 0.496468680 0.193969330 -0.115263580 C16 C 0.434971110 0.140868590 -0.015506700 C17 C 0.473595750 0.080074260 0.034893990 C18 C 0.644938660 0.218800350 0.001218240 C19 C 0.602083960 0.228420990 0.024581620 C20 C 0.613688250 0.196500490 -0.081258320 C21 C 0.629274580 0.164219290 -0.187508190 C22 C 0.547993360 0.150623360 -0.251277400 C23 C 0.133330170 -0.185134320 -0.169863390 C24 C 0.214622140 -0.171522950 -0.106076810 C25 C 0.952113410 0.750143320 0.561141720 C26 C 0.870823480 0.736538880 0.497368550 N1 N 0.769433060 0.631544100 0.379153160 N2 N 0.913172110 0.655594830 0.491926790 N3 N 0.510695860 0.161967410 -0.220826930 N4 N 0.654420140 0.185998120 -0.108068930 N5 N 0.178386050 -0.107099710 -0.155558600 N6 N 0.322124580 -0.083049000 -0.042788130 O1 O 0.519105270 0.131380790 -0.322864410 O2 O 0.668118500 0.156323950 -0.205953750 O3 O 0.036968950 -0.259019950 -0.228229420 O4 O 0.185992790 -0.234059170 -0.111288820 O5 O 1.043449850 0.837541550 0.664488520 O6 O 0.894428920 0.812598480 0.547584510 H1 H 0.431708900 0.219721130 -0.041805960 H2 H 0.573074510 0.427382660 0.149872510 H3 H 0.836433420 0.471446800 0.356499100 H4 H 0.266991360 0.044874960 -0.127015610 H5 H 0.684427980 0.262004210 0.156470390 H6 H 0.439086940 0.184217710 -0.160811350 H7 H 0.530359300 0.088946160 0.079614190 H8 H 0.702426430 0.228256450 0.045790870 H9 H 0.123827600 -0.117131480 -0.198099210 H10 H 0.374740440 -0.075137750 -0.001236300 H11 H 0.708081070 0.194752020 -0.066730980 H12 H 0.457187310 0.152787500 -0.263569450 H13 H 0.716736960 0.623845120 0.338310610 H14 H 0.967650330 0.665833620 0.535163990 #END data_TH5_02327 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 35.8314 _cell_length_b 12.5261 _cell_length_c 12.2881 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.158182490 0.214237280 0.254329100 C2 C 0.049157550 0.320693590 0.353858900 C3 C 0.208866060 0.194206210 0.404678380 C4 C 0.219923840 0.144950750 0.501852050 C5 C 0.096793440 0.186455740 0.336532400 C6 C 0.196438440 0.070401850 0.552343300 C7 C 0.072641940 0.395241490 0.303364750 C8 C 0.161870320 0.045033050 0.505715560 C9 C 0.149619620 0.117936000 0.182115800 C10 C 0.108427650 0.364903640 0.269333400 C11 C 0.114717230 0.076269230 0.347773930 C12 C 0.151173990 0.094023880 0.409798170 C13 C 0.151993150 0.007421410 0.022174050 C14 C 0.174702190 0.168705910 0.359214520 C15 C 0.162541020 0.100425070 0.077575640 C16 C 0.120320700 0.261138870 0.285949330 C17 C 0.061432830 0.215725990 0.370374690 C18 C 0.115542940 -0.048744150 0.178603590 C19 C 0.126090610 0.043253700 0.232696320 C20 C 0.128505770 -0.067124060 0.072661400 C21 C 0.129856580 -0.184533080 -0.089832710 C22 C 0.155584930 -0.102869830 -0.145140880 C23 C 0.024635560 0.537094780 0.318839510 C24 C -0.001089790 0.455432010 0.374163710 C25 C 0.241947980 0.042450730 0.701751390 C26 C 0.267674010 0.124122620 0.646444600 N1 N 0.254057700 0.167779960 0.551102230 N2 N 0.208563200 0.023370140 0.648912050 N3 N 0.164223130 -0.014116200 -0.083278600 N4 N 0.118723340 -0.158519970 0.014521710 N5 N 0.059280210 0.498769970 0.288587590 N6 N 0.013786570 0.354358580 0.386392690 O1 O 0.167321460 -0.115862430 -0.236273960 O2 O 0.120164080 -0.265568510 -0.134880610 O3 O 0.015064780 0.628212630 0.303166160 O4 O -0.032091200 0.478517510 0.404594570 O5 O 0.250481050 -0.001620880 0.785504400 O6 O 0.297638740 0.148103090 0.684125310 H1 H 0.176443240 0.272205720 0.215067370 H2 H 0.227255000 0.251803320 0.366247300 H3 H 0.143898290 -0.012783170 0.545459330 H4 H 0.126388140 0.423231290 0.230328650 H5 H 0.096454230 0.018306560 0.387035670 H6 H 0.180733860 0.157623060 0.037756320 H7 H 0.043032960 0.158634570 0.409538530 H8 H 0.097371670 -0.106958090 0.216949460 H9 H 0.075923190 0.553490200 0.252234380 H10 H -0.003486970 0.301412710 0.422974330 H11 H 0.101779650 -0.213086560 0.049921680 H12 H 0.181197740 0.038987490 -0.120800580 H13 H 0.271314630 0.221469100 0.515594910 H14 H 0.191903330 -0.030618250 0.686321630 #END data_TH5_02328 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x,1/2+z 3 -x,-y,+z 4 +y,-x,1/2+z _cell_length_a 17.1161 _cell_length_b 17.1161 _cell_length_c 11.4492 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.945010910 0.654324350 0.536852370 C2 C 0.741826010 0.510799350 0.592458970 C3 C 1.037879910 0.616197680 0.366105710 C4 C 1.047160460 0.603869810 0.245912830 C5 C 0.812810400 0.610510200 0.489217670 C6 C 0.983621130 0.614077450 0.170181540 C7 C 0.805363240 0.500593200 0.668192700 C8 C 0.910734450 0.636621260 0.214564220 C9 C 0.911920460 0.737251710 0.539861600 C10 C 0.872989000 0.545755870 0.654075530 C11 C 0.827416880 0.673215280 0.396696120 C12 C 0.902086040 0.648662130 0.333306510 C13 C 0.901396000 0.871523250 0.599868360 C14 C 0.965740650 0.638437550 0.409174410 C15 C 0.938477260 0.798714030 0.607478610 C16 C 0.876463320 0.600284430 0.565086370 C17 C 0.745844390 0.566180400 0.502527110 C18 C 0.811328190 0.819138710 0.455948900 C19 C 0.848264260 0.747477540 0.463996670 C20 C 0.837853470 0.881730030 0.524143780 C21 C 0.824037160 1.020612110 0.582442260 C22 C 0.893643510 1.009430230 0.665398410 C23 C 0.735160560 0.397347180 0.778173120 C24 C 0.665559740 0.408522670 0.695201990 C25 C 1.064567450 0.578900500 -0.001644960 C26 C 1.134170750 0.567712360 0.081317140 N1 N 1.118587310 0.581400410 0.197964560 N2 N 0.995503070 0.601172520 0.051262560 N3 N 0.925819070 0.935384030 0.666065020 N4 N 0.802725640 0.955155140 0.519378270 N5 N 0.798812980 0.444835790 0.756427850 N6 N 0.675730340 0.464611210 0.609728240 O1 O 0.918183200 1.061917980 0.725522880 O2 O 0.790596290 1.082418910 0.573440030 O3 O 0.733910190 0.350268340 0.856664450 O4 O 0.606326910 0.370747900 0.704558610 O5 O 1.070243360 0.568813360 -0.105657390 O6 O 1.197833780 0.548296150 0.046425010 H1 H 0.994415930 0.646386660 0.595741270 H2 H 1.087441690 0.608139190 0.423978120 H3 H 0.861923350 0.644362160 0.155188530 H4 H 0.921847720 0.537393880 0.713174850 H5 H 0.778008460 0.681148960 0.337812390 H6 H 0.987618010 0.791430940 0.666374400 H7 H 0.696330560 0.573624070 0.444379420 H8 H 0.762090310 0.827657450 0.397607530 H9 H 0.844224110 0.436808370 0.811803900 H10 H 0.629379090 0.471320590 0.555717900 H11 H 0.756772430 0.963416960 0.465089010 H12 H 0.971632150 0.928901570 0.721152950 H13 H 1.165008070 0.573788370 0.251572870 H14 H 0.950159340 0.608311610 -0.004507800 #END data_TH5_02329 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 32.4265 _cell_length_b 14.6901 _cell_length_c 22.3314 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.411216430 0.538589120 0.610153090 C2 C 0.322510830 0.731826150 0.676618580 C3 C 0.385584370 0.373620260 0.589606420 C4 C 0.358623940 0.316593030 0.558025520 C5 C 0.353252800 0.643387870 0.597717780 C6 C 0.330614680 0.353772270 0.516937920 C7 C 0.350520580 0.694650250 0.717705830 C8 C 0.329535700 0.448017550 0.507389660 C9 C 0.432358860 0.590405680 0.559347360 C10 C 0.380053860 0.631429570 0.698506460 C11 C 0.359379050 0.607398310 0.534112060 C12 C 0.356252150 0.503807740 0.538750220 C13 C 0.488762120 0.652017830 0.502317430 C14 C 0.384312620 0.466561090 0.579911190 C15 C 0.474327540 0.602357010 0.551619740 C16 C 0.381312600 0.606142960 0.638879430 C17 C 0.324004290 0.705823600 0.616286980 C18 C 0.418280800 0.676762580 0.469405690 C19 C 0.404299040 0.627655310 0.518186400 C20 C 0.460753160 0.689202600 0.461232050 C21 C 0.517580790 0.754441250 0.400521100 C22 C 0.548263350 0.713709700 0.445529580 C23 C 0.320149040 0.784086560 0.800956140 C24 C 0.289462540 0.824805610 0.755947150 C25 C 0.302815990 0.200930930 0.492469100 C26 C 0.333496840 0.160203330 0.537482590 N1 N 0.358624250 0.222482270 0.566112310 N2 N 0.304365970 0.294503040 0.486520840 N3 N 0.530736260 0.666076700 0.492430620 N4 N 0.476478510 0.738112150 0.412843300 N5 N 0.347914280 0.722463710 0.777278810 N6 N 0.293658030 0.794484470 0.697686530 O1 O 0.585061590 0.722952020 0.440020110 O2 O 0.528817380 0.797603290 0.357509200 O3 O 0.319842410 0.804795110 0.853269080 O4 O 0.263586940 0.879429570 0.770763070 O5 O 0.279100800 0.154056280 0.464436660 O6 O 0.335340140 0.079397870 0.546957110 H1 H 0.432995620 0.509681740 0.642102510 H2 H 0.407149270 0.344148940 0.621310570 H3 H 0.307734750 0.476107180 0.475483750 H4 H 0.401593900 0.603056460 0.730676370 H5 H 0.337598700 0.636310160 0.502166070 H6 H 0.496269360 0.573855390 0.583162020 H7 H 0.302180950 0.735012880 0.584843750 H8 H 0.396858450 0.705832300 0.437339270 H9 H 0.367938790 0.696206160 0.807470700 H10 H 0.273226930 0.821913230 0.668537670 H11 H 0.456626470 0.765369020 0.382794680 H12 H 0.551336300 0.639638280 0.521724500 H13 H 0.378676170 0.194641070 0.595644840 H14 H 0.283968310 0.320356200 0.456706810 #END data_TH5_02330 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.0976 _cell_length_b 27.0799 _cell_length_c 17.6219 _cell_angle_alpha 90.0 _cell_angle_beta 80.4856 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.241523920 0.409233910 0.852446220 C2 C 0.269873380 0.321225020 0.646469410 C3 C 0.134918630 0.488067610 0.858541300 C4 C 0.043942940 0.508308270 0.856324390 C5 C 0.182654210 0.348970560 0.767908780 C6 C -0.033094640 0.477448020 0.846901350 C7 C 0.346912070 0.352083490 0.655892970 C8 C -0.019236380 0.426315160 0.839682990 C9 C 0.218676160 0.370956940 0.916621800 C10 C 0.341528560 0.381534910 0.721846930 C11 C 0.098949900 0.352119940 0.835006030 C12 C 0.070789890 0.406646510 0.841930120 C13 C 0.235450650 0.327909010 1.033071300 C14 C 0.147966240 0.437562470 0.851371770 C15 C 0.265514140 0.365048150 0.979065600 C16 C 0.259831070 0.379885760 0.777348680 C17 C 0.187368010 0.319783420 0.702990150 C18 C 0.111367440 0.303292200 0.960206470 C19 C 0.141501530 0.340039490 0.907180590 C20 C 0.158417890 0.297046460 1.023646000 C21 C 0.172095880 0.251233650 1.143241320 C22 C 0.256484200 0.285041120 1.153564830 C23 C 0.440430750 0.324919800 0.531164060 C24 C 0.356033110 0.291118460 0.520837360 C25 C -0.143918040 0.548928590 0.851542070 C26 C -0.059524320 0.582735160 0.861858490 N1 N 0.026894830 0.558953130 0.863267650 N2 N -0.122337220 0.499173030 0.845012590 N3 N 0.280157890 0.320375910 1.097028510 N4 N 0.130936090 0.260589290 1.078768540 N5 N 0.427566640 0.352343150 0.598215200 N6 N 0.278336150 0.292562950 0.579963620 O1 O 0.298805110 0.280813330 1.207432760 O2 O 0.144101370 0.218846530 1.188515630 O3 O 0.512689210 0.327171170 0.483782480 O4 O 0.357972540 0.265213670 0.464848180 O5 O -0.223309580 0.564970720 0.849324570 O6 O -0.068601930 0.626943320 0.868228050 H1 H 0.301427850 0.433229070 0.859772240 H2 H 0.194074620 0.512282280 0.865861050 H3 H -0.079350120 0.402752290 0.832409840 H4 H 0.401565390 0.405296170 0.728581020 H5 H 0.039050170 0.328123250 0.827674860 H6 H 0.325223580 0.388741120 0.986897940 H7 H 0.128134750 0.295765770 0.695137110 H8 H 0.051814050 0.279202690 0.953445560 H9 H 0.483777520 0.374441710 0.604218380 H10 H 0.223278590 0.270096500 0.572354490 H11 H 0.075416730 0.238018740 1.072736290 H12 H 0.335902140 0.342375270 1.104603550 H13 H 0.081840440 0.581708140 0.870093420 H14 H -0.178657450 0.477357730 0.838238070 #END data_TH5_02331 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.0884 _cell_length_b 7.6305 _cell_length_c 41.8937 _cell_angle_alpha 90.0 _cell_angle_beta 112.4483 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.718599280 0.688180570 0.867724040 C2 C 0.870885310 0.315985430 0.950196440 C3 C 0.865806920 0.868571750 0.848743380 C4 C 0.956537610 0.867303340 0.835649030 C5 C 0.811911250 0.407259840 0.891038910 C6 C 0.997726500 0.707846400 0.827718670 C7 C 0.829693260 0.475437700 0.958126770 C8 C 0.948230500 0.549491460 0.832875370 C9 C 0.620142920 0.582811610 0.840334420 C10 C 0.779322480 0.601349090 0.932270900 C11 C 0.794828360 0.393069800 0.853047620 C12 C 0.858718780 0.551935330 0.845810610 C13 C 0.422109150 0.518269100 0.799292350 C14 C 0.817453750 0.711680720 0.853754630 C15 C 0.501369710 0.630553480 0.823952540 C16 C 0.770647310 0.567002230 0.898983690 C17 C 0.861749250 0.282268700 0.916401480 C18 C 0.583784730 0.311467440 0.808086140 C19 C 0.661404670 0.423062890 0.832390500 C20 C 0.463295030 0.358807030 0.791363600 C21 C 0.261100090 0.284825420 0.748685010 C22 C 0.215981810 0.459506430 0.757371540 C23 C 0.888530600 0.388800170 1.019475030 C24 C 0.933665660 0.214130520 1.010788250 C25 C 1.143044010 0.860793900 0.808694500 C26 C 1.097929650 1.035472120 0.817384520 N1 N 1.008336830 1.021656980 0.830115410 N2 N 1.088127210 0.712767990 0.814753780 N3 N 0.301544140 0.560064540 0.782027890 N4 N 0.381326720 0.251159260 0.766669710 N5 N 0.840563770 0.503412100 0.992084700 N6 N 0.920348560 0.194525760 0.976721990 O1 O 0.112883890 0.504860520 0.743524300 O2 O 0.195595630 0.184666340 0.727596640 O3 O 0.894821890 0.422635850 1.048267830 O4 O 0.977573560 0.102453250 1.032344640 O5 O 1.221052770 0.854322540 0.797384690 O6 O 1.138360480 1.174530880 0.813318030 H1 H 0.686571180 0.812167520 0.873891120 H2 H 0.834559690 0.992725440 0.854797950 H3 H 0.980757470 0.426772580 0.826653720 H4 H 0.747710830 0.724364450 0.938682670 H5 H 0.826858260 0.269078210 0.846883120 H6 H 0.468575410 0.753698270 0.829901390 H7 H 0.893903620 0.158409920 0.910534790 H8 H 0.614755200 0.187728530 0.801759940 H9 H 0.811202950 0.617950250 0.998202520 H10 H 0.950488460 0.078777390 0.971386480 H11 H 0.409756590 0.135583230 0.760670810 H12 H 0.270487760 0.674784590 0.787483450 H13 H 0.979527460 1.137836860 0.835727160 H14 H 1.118796690 0.598652590 0.808908090 #END data_TH5_02332 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 19.7655 _cell_length_b 19.7655 _cell_length_c 29.4802 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.464667060 0.478293300 0.248969970 C2 C 0.368224310 0.671629160 0.230448970 C3 C 0.574169310 0.454588820 0.202580430 C4 C 0.640780940 0.473615540 0.192486260 C5 C 0.455183340 0.600218300 0.261530490 C6 C 0.669804090 0.529771600 0.214047070 C7 C 0.339199560 0.615473670 0.208889530 C8 C 0.632245390 0.566960760 0.245723420 C9 C 0.467393030 0.470848990 0.300549060 C10 C 0.368506920 0.551332300 0.213759510 C11 C 0.518379950 0.582222820 0.288872840 C12 C 0.566534240 0.547833880 0.255484670 C13 C 0.451016770 0.417468480 0.373050090 C14 C 0.537459100 0.491575490 0.233885570 C15 C 0.444762440 0.416303270 0.325710360 C16 C 0.426107210 0.543961460 0.239931230 C17 C 0.426587140 0.663704480 0.256902720 C18 C 0.502831380 0.528675350 0.368855030 C19 C 0.496466370 0.527107560 0.322149280 C20 C 0.480035380 0.473626030 0.394611380 C21 C 0.464520710 0.421228330 0.470351340 C22 C 0.432729850 0.359711180 0.446731980 C23 C 0.248196300 0.686452190 0.175850330 C24 C 0.279995770 0.747970310 0.199464750 C25 C 0.777657400 0.513899150 0.172372400 C26 C 0.745861680 0.452385560 0.148750710 N1 N 0.679990600 0.438098850 0.161203850 N2 N 0.736212310 0.546881300 0.202969250 N3 N 0.429033530 0.363837010 0.400004160 N4 N 0.485244620 0.472623900 0.441771680 N5 N 0.281153470 0.625697650 0.182906070 N6 N 0.337374680 0.734477260 0.224672790 O1 O 0.412506360 0.311344410 0.467743300 O2 O 0.470793370 0.424106780 0.511039270 O3 O 0.197940700 0.691239240 0.152800660 O4 O 0.256238170 0.804011020 0.196084420 O5 O 0.834858110 0.531874650 0.164569970 O6 O 0.776569800 0.419115920 0.121264700 H1 H 0.442097780 0.434628710 0.232205030 H2 H 0.552178520 0.411033910 0.185700530 H3 H 0.655187870 0.610349300 0.262222210 H4 H 0.345639290 0.508191250 0.196925670 H5 H 0.540945030 0.625890510 0.305636670 H6 H 0.422223300 0.372585140 0.309353220 H7 H 0.448653160 0.707504080 0.273450680 H8 H 0.525218540 0.571902060 0.385879470 H9 H 0.259616670 0.585618030 0.167133390 H10 H 0.357761060 0.775501990 0.240035110 H11 H 0.506094230 0.512821540 0.457822200 H12 H 0.407964830 0.322931850 0.384914640 H13 H 0.659713290 0.397433650 0.145354450 H14 H 0.757855470 0.587315240 0.218262900 #END data_TH5_02333 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 33.1896 _cell_length_b 17.4204 _cell_length_c 9.5439 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.860703270 0.549485420 0.783707080 C2 C 0.844729790 0.603746250 0.347141330 C3 C 0.836385910 0.415332900 0.868916390 C4 C 0.839544860 0.335375080 0.857297550 C5 C 0.879176660 0.540290010 0.536236540 C6 C 0.866628660 0.302905870 0.761430910 C7 C 0.817646950 0.636217700 0.443006480 C8 C 0.890580840 0.350360390 0.677080100 C9 C 0.904415890 0.572545940 0.811514890 C10 C 0.821446970 0.620487370 0.586382680 C11 C 0.910827560 0.489394780 0.606283570 C12 C 0.887270400 0.429218380 0.689219210 C13 C 0.959476580 0.635470230 0.928430250 C14 C 0.860138220 0.461746260 0.785261170 C15 C 0.918169350 0.619976350 0.917417370 C16 C 0.852044320 0.572818560 0.632274900 C17 C 0.875642740 0.555510470 0.394547770 C18 C 0.972364590 0.555012240 0.725578010 C19 C 0.931548720 0.540020480 0.715472020 C20 C 0.986560190 0.603005810 0.832558720 C21 C 1.044582720 0.666339130 0.948593530 C22 C 1.014913600 0.701904720 1.053613620 C23 C 0.780877500 0.703160960 0.252579770 C24 C 0.810543830 0.667583640 0.147560320 C25 C 0.846660150 0.171125630 0.831168030 C26 C 0.816988570 0.206694580 0.936178330 N1 N 0.816309850 0.285994850 0.939080660 N2 N 0.868774190 0.223097190 0.753372620 N3 N 0.974923900 0.682867980 1.033172150 N4 N 1.027388740 0.619981750 0.847451000 N5 N 0.787357450 0.683860690 0.391201800 N6 N 0.839822600 0.620964770 0.205499570 O1 O 1.025979770 0.743513920 1.147159120 O2 O 1.080367020 0.678307340 0.954661020 O3 O 0.753873890 0.744990510 0.215809880 O4 O 0.808253100 0.679765000 0.023294590 O5 O 0.850233140 0.102534820 0.818080510 O6 O 0.795838060 0.167737630 1.010568640 H1 H 0.839643570 0.574734260 0.858247980 H2 H 0.815326230 0.439885970 0.943462430 H3 H 0.911450940 0.324643640 0.603199520 H4 H 0.800322350 0.645914040 0.659721000 H5 H 0.931885900 0.464149260 0.531734320 H6 H 0.897457000 0.645397230 0.992171130 H7 H 0.896450400 0.530669000 0.319465940 H8 H 0.993583530 0.530171860 0.651899990 H9 H 0.767573300 0.707731980 0.459178430 H10 H 0.859151770 0.597933310 0.135020750 H11 H 1.047311830 0.596952440 0.778998720 H12 H 0.955730310 0.706733500 1.103173190 H13 H 0.796610720 0.308604420 1.008771790 H14 H 0.888194370 0.198811790 0.684619430 #END data_TH5_02334 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 60.0722 _cell_length_b 13.609 _cell_length_c 22.232 _cell_angle_alpha 90.0 _cell_angle_beta 151.1642 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.162441740 0.610562370 0.451878650 C2 C 0.205193610 0.308247980 0.540839480 C3 C 0.108297810 0.658612740 0.412386120 C4 C 0.101677190 0.663891920 0.459065650 C5 C 0.209536400 0.470174970 0.594123900 C6 C 0.136471710 0.631933500 0.580629050 C7 C 0.170400580 0.340206080 0.419278270 C8 C 0.177922510 0.594659790 0.655638390 C9 C 0.207639570 0.667081460 0.551043900 C10 C 0.155158080 0.437865370 0.385242770 C11 C 0.226836670 0.551415190 0.676857930 C12 C 0.184169860 0.589705370 0.608828740 C13 C 0.259657420 0.786766000 0.632411850 C14 C 0.149312810 0.621723420 0.487046490 C15 C 0.216028310 0.742398580 0.530594240 C16 C 0.174679680 0.502190460 0.472342160 C17 C 0.224782860 0.373914630 0.628498660 C18 C 0.285654900 0.678442950 0.773844930 C19 C 0.242497790 0.635063180 0.672827300 C20 C 0.294453010 0.754803690 0.753974470 C21 C 0.349697840 0.876681740 0.843535680 C22 C 0.311581240 0.911692680 0.710368710 C23 C 0.164302890 0.174795320 0.358671950 C24 C 0.202414850 0.139783570 0.491836080 C25 C 0.088992750 0.673876670 0.557462830 C26 C 0.050875250 0.708878560 0.424291220 N1 N 0.061001050 0.700430590 0.387738320 N2 N 0.128402180 0.638521370 0.623221990 N3 N 0.269931810 0.862947890 0.616995010 N4 N 0.337336620 0.801029330 0.852479860 N5 N 0.151893270 0.272376640 0.335131980 N6 N 0.219294800 0.210471710 0.570615070 O1 O 0.317830460 0.977229850 0.689483620 O2 O 0.387699500 0.913062560 0.933593850 O3 O 0.146598810 0.120453100 0.280575900 O4 O 0.216458900 0.056269420 0.524678400 O5 O 0.084575690 0.677218730 0.600964180 O6 O 0.014699180 0.741372630 0.356837790 H1 H 0.135386920 0.635410560 0.357354220 H2 H 0.081144380 0.683549080 0.318155360 H3 H 0.204637110 0.570113170 0.749610930 H4 H 0.128203340 0.461857480 0.290894420 H5 H 0.253891540 0.526559960 0.771380250 H6 H 0.189332000 0.767692050 0.436865420 H7 H 0.251698220 0.348430110 0.722357400 H8 H 0.312830010 0.654250500 0.868321680 H9 H 0.126740900 0.294384290 0.246997980 H10 H 0.244390590 0.186322150 0.658046180 H11 H 0.362807670 0.778745150 0.940803510 H12 H 0.245150340 0.886817330 0.529748480 H13 H 0.035556110 0.723774490 0.299760810 H14 H 0.153211400 0.615719970 0.710818680 #END data_TH5_02335 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.7732 _cell_length_b 10.3167 _cell_length_c 25.3476 _cell_angle_alpha 90.0 _cell_angle_beta 48.3087 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.287731690 1.231371160 0.165813780 C2 C 0.453466740 1.046886980 -0.024405600 C3 C 0.298340010 1.313420500 0.254793780 C4 C 0.330314940 1.394419150 0.267334200 C5 C 0.394333580 1.235085660 0.046926330 C6 C 0.380765840 1.474234950 0.213268650 C7 C 0.403015680 0.967071200 0.029658020 C8 C 0.399295810 1.473132580 0.146605720 C9 C 0.266706180 1.327692600 0.138663490 C10 C 0.347923550 1.021979270 0.092712670 C11 C 0.381102440 1.379086310 0.065753040 C12 C 0.367481230 1.392891750 0.134681040 C13 C 0.194252810 1.434419030 0.131425930 C14 C 0.316938260 1.312933630 0.188844760 C15 C 0.205558120 1.340692540 0.162112350 C16 C 0.343791910 1.155125700 0.101088460 C17 C 0.448880230 1.181697930 -0.015474320 C18 C 0.306512340 1.500396900 0.053920620 C19 C 0.317248670 1.407649980 0.084498250 C20 C 0.244704140 1.514228840 0.077357200 C21 C 0.172381480 1.627983800 0.067372190 C22 C 0.117114740 1.540552400 0.126600440 C23 C 0.461601860 0.769344860 -0.041345830 C24 C 0.516872420 0.856780270 -0.100568720 C25 C 0.396928200 1.561934880 0.291637430 C26 C 0.341664530 1.474491930 0.350862480 N1 N 0.313495720 1.398633350 0.332819250 N2 N 0.411226670 1.553245810 0.228086950 N3 N 0.133546540 1.451550800 0.153085930 N4 N 0.231279100 1.606151000 0.048344710 N5 N 0.409632790 0.833488240 0.018495450 N6 N 0.507360700 0.988102390 -0.086235390 O1 O 0.063235950 1.549528090 0.148212470 O2 O 0.164543230 1.709814250 0.039649580 O3 O 0.463760010 0.652852990 -0.047063110 O4 O 0.565081240 0.813132720 -0.155622570 O5 O 0.425640840 1.632973210 0.300385250 O6 O 0.324339300 1.472668410 0.408950760 H1 H 0.248502880 1.169306310 0.207852280 H2 H 0.259345680 1.252012470 0.297008370 H3 H 0.438412430 1.535291590 0.105114750 H4 H 0.309142350 0.959325790 0.134236120 H5 H 0.420333680 1.441142810 0.023711140 H6 H 0.166169450 1.279401900 0.203934420 H7 H 0.488206590 1.242617680 -0.057655980 H8 H 0.345233840 1.562668000 0.012031610 H9 H 0.373590540 0.774605970 0.057063190 H10 H 0.544185370 1.044496310 -0.125747710 H11 H 0.267230380 1.664495760 0.009254550 H12 H 0.096634580 1.394617680 0.192079440 H13 H 0.277158460 1.341520960 0.372379050 H14 H 0.447748820 1.611420080 0.189564990 #END data_TH5_02336 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 21.4155 _cell_length_b 21.4155 _cell_length_c 24.1035 _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 0.147502460 0.593239060 0.071575580 C2 C 0.194342980 0.417749370 0.148127050 C3 C 0.030816720 0.627184510 0.073130370 C4 C -0.021895080 0.642009310 0.104953500 C5 C 0.167667070 0.526766150 0.152097680 C6 C -0.018696760 0.640147570 0.163018680 C7 C 0.191147010 0.419611020 0.090062330 C8 C 0.037216020 0.623457260 0.189321340 C9 C 0.196303180 0.637958290 0.095310350 C10 C 0.176093170 0.475513170 0.062974060 C11 C 0.153422110 0.589792720 0.179037830 C12 C 0.089017290 0.608892980 0.157596990 C13 C 0.277365390 0.715692470 0.093804710 C14 C 0.085813500 0.610759330 0.099426860 C15 C 0.234890180 0.677427640 0.065528040 C16 C 0.164463790 0.528630960 0.093928060 C17 C 0.182489980 0.471788040 0.179166840 C18 C 0.241295730 0.673697970 0.181717300 C19 C 0.199509230 0.636091770 0.153480500 C20 C 0.280567170 0.713827930 0.151869380 C21 C 0.364267710 0.793871370 0.153035310 C22 C 0.360761840 0.795912240 0.089427830 C23 C 0.218508250 0.307328540 0.083251370 C24 C 0.222003710 0.305287690 0.146860100 C25 C -0.129576170 0.672253950 0.171432580 C26 C -0.133081120 0.674288550 0.107824280 N1 N -0.078464880 0.658852880 0.080544680 N2 N -0.072269980 0.655245470 0.193024720 N3 N 0.317307680 0.756309700 0.065800490 N4 N 0.323511600 0.752695960 0.178280490 N5 N 0.203289190 0.364745010 0.060852030 N6 N 0.209485660 0.361139990 0.173330780 O1 O 0.393802170 0.829848930 0.062269000 O2 O 0.400220800 0.826115670 0.178868730 O3 O 0.228420560 0.261781080 0.055086120 O4 O 0.234820560 0.258038370 0.171689290 O5 O -0.173967760 0.684683050 0.200259480 O6 O -0.180394650 0.688406500 0.083656600 H1 H 0.145016750 0.594685470 0.026425660 H2 H 0.027845670 0.628771490 0.028207020 H3 H 0.039195180 0.622158840 0.234295110 H4 H 0.173739920 0.476451490 0.018007430 H5 H 0.155909490 0.588341540 0.224187570 H6 H 0.232784830 0.679228860 0.020572390 H7 H 0.185089770 0.469845120 0.224097380 H8 H 0.244148000 0.672611660 0.226658560 H9 H 0.201160590 0.365368730 0.018895350 H10 H 0.211967990 0.359074440 0.215235590 H11 H 0.326358980 0.751867100 0.220200790 H12 H 0.315536090 0.758167890 0.023859490 H13 H -0.081491160 0.660395200 0.038650200 H14 H -0.070675770 0.654106260 0.234991690 #END data_TH5_02337 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 12.9409 _cell_length_b 25.2563 _cell_length_c 37.0612 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.526806930 0.349296080 0.756241890 C2 C 0.382450070 0.198854120 0.777281480 C3 C 0.684844500 0.350274230 0.712809030 C4 C 0.723630920 0.339586550 0.678268840 C5 C 0.414828850 0.275033410 0.740003700 C6 C 0.658418660 0.318794630 0.651596390 C7 C 0.447658590 0.219646320 0.803954410 C8 C 0.554352920 0.308667130 0.659436560 C9 C 0.435184990 0.385391640 0.747719460 C10 C 0.496656910 0.268474640 0.798520430 C11 C 0.406116880 0.310815590 0.706879050 C12 C 0.516708920 0.319329200 0.693597020 C13 C 0.325878250 0.462108000 0.752482820 C14 C 0.582038590 0.340159720 0.720317460 C15 C 0.413606330 0.433822140 0.763418140 C16 C 0.480157270 0.295862700 0.766724420 C17 C 0.366166830 0.226868000 0.745145810 C18 C 0.283107970 0.392215080 0.710048940 C19 C 0.369852220 0.364561440 0.720999720 C20 C 0.260661810 0.441314830 0.725812340 C21 C 0.144947030 0.519420810 0.729470980 C22 C 0.216386830 0.542197940 0.758688290 C23 C 0.417316770 0.142100500 0.843631580 C24 C 0.345889880 0.119320790 0.814410650 C25 C 0.801324730 0.317215770 0.607008500 C26 C 0.872764170 0.339988590 0.636228050 N1 N 0.826611490 0.349040070 0.669282150 N2 N 0.700287590 0.308762420 0.617614100 N3 N 0.300582710 0.511083050 0.767427520 N4 N 0.174246530 0.470802470 0.715763740 N5 N 0.461629060 0.190430600 0.835499110 N6 N 0.335304380 0.150155550 0.783831520 O1 O 0.199646680 0.584346290 0.772896280 O2 O 0.068700390 0.542597560 0.719333320 O3 O 0.433246740 0.119163420 0.871663330 O4 O 0.302322310 0.077402390 0.818095650 O5 O 0.831865430 0.307473060 0.576954250 O6 O 0.962826300 0.349213680 0.630518800 H1 H 0.577512540 0.365462650 0.776982320 H2 H 0.735976830 0.366368420 0.733262540 H3 H 0.504524980 0.292568420 0.638595840 H4 H 0.546989050 0.284218200 0.819339410 H5 H 0.355409200 0.294645790 0.686140400 H6 H 0.463588110 0.450271600 0.784086110 H7 H 0.315534820 0.210422410 0.724670330 H8 H 0.232119580 0.376471630 0.689425470 H9 H 0.508500160 0.204942370 0.855007790 H10 H 0.288003100 0.134636220 0.764815820 H11 H 0.126430010 0.456296940 0.696534540 H12 H 0.346949380 0.526605190 0.786720860 H13 H 0.874646000 0.364043310 0.688266180 H14 H 0.654136700 0.293742470 0.598074600 #END data_TH5_02338 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.0795 _cell_length_b 10.3542 _cell_length_c 54.4454 _cell_angle_alpha 90.0 _cell_angle_beta 21.282 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.211645010 0.662334230 0.979987680 C2 C 0.132358470 0.256832450 1.028083340 C3 C 0.440268880 0.732636950 0.864487220 C4 C 0.558346030 0.722982010 0.793782970 C5 C 0.201616550 0.441315520 0.969448030 C6 C 0.579713440 0.643763840 0.762347980 C7 C 0.110986740 0.336049540 1.059520190 C8 C 0.483027090 0.574114930 0.801584340 C9 C 0.136565840 0.701895030 0.996165680 C10 C 0.135205080 0.468759280 1.045702710 C11 C 0.251189120 0.515722420 0.921811000 C12 C 0.366774710 0.584198110 0.871336590 C13 C -0.007191080 0.826832610 1.046581620 C14 C 0.345368220 0.663561530 0.902828330 C15 C 0.054614150 0.803449270 1.036877950 C16 C 0.180209120 0.520675580 1.000940370 C17 C 0.177969230 0.310238810 0.982795870 C18 C 0.097359230 0.644924560 0.973982420 C19 C 0.157967990 0.622531020 0.964676010 C20 C 0.014169090 0.747609920 1.015150840 C21 C -0.132999560 0.872692260 1.065640270 C22 C -0.156402000 0.959474470 1.100073290 C23 C 0.038570390 0.149599280 1.121443510 C24 C 0.061993260 0.062816750 1.087000450 C25 C 0.800253780 0.701275570 0.648476010 C26 C 0.776848290 0.788048000 0.682912190 N1 N 0.657215040 0.790506270 0.752776050 N2 N 0.698607770 0.637048500 0.691881930 N3 N -0.090707240 0.927867060 1.087099510 N4 N -0.049332670 0.774397440 1.026215360 N5 N 0.065573620 0.278809890 1.104214160 N6 N 0.106963130 0.125357710 1.043321490 O1 O -0.227344640 1.048831020 1.135886480 O2 O -0.184428830 0.889763840 1.072757310 O3 O -0.000681490 0.107203440 1.160746970 O4 O 0.042270090 -0.051882100 1.097601880 O5 O 0.900653610 0.690408930 0.587731960 O6 O 0.857750610 0.849464430 0.650858500 H1 H 0.195027750 0.723929910 1.004432140 H2 H 0.424707650 0.794237210 0.888319360 H3 H 0.500549500 0.513063800 0.776748070 H4 H 0.118345950 0.529231220 1.070306620 H5 H 0.267802370 0.454118670 0.897369560 H6 H 0.037417080 0.865351870 1.061441090 H7 H 0.194189000 0.248066100 0.958732650 H8 H 0.113231260 0.584171510 0.949884520 H9 H 0.049676900 0.334795270 1.127306000 H10 H 0.121942390 0.066931420 1.021005570 H11 H -0.034856460 0.718020650 1.003849890 H12 H -0.107091920 0.985898920 1.110135160 H13 H 0.643200260 0.848091140 0.774754010 H14 H 0.715451890 0.580233840 0.668458410 #END data_TH5_02339 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.2463 _cell_length_b 25.7225 _cell_length_c 12.1822 _cell_angle_alpha 90.0 _cell_angle_beta 104.0467 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.163489180 0.120579520 0.732957460 C2 C 0.127478140 0.060665550 1.054278760 C3 C 0.260882890 0.213868370 0.729777300 C4 C 0.369160830 0.247827810 0.768718490 C5 C 0.255829650 0.082412710 0.919507850 C6 C 0.486535220 0.229991980 0.844169810 C7 C 0.010103410 0.078499360 0.978827340 C8 C 0.495752720 0.178178650 0.880761410 C9 C 0.230861620 0.075954530 0.684703540 C10 C 0.016018350 0.098401150 0.873071440 C11 C 0.380715030 0.087570100 0.872597430 C12 C 0.388410900 0.144924340 0.841911880 C13 C 0.260935340 0.012628760 0.547634940 C14 C 0.270825400 0.162792150 0.766322370 C15 C 0.187078570 0.053479920 0.579019670 C16 C 0.138243490 0.100279960 0.843920950 C17 C 0.250895330 0.062712960 1.024055860 C18 C 0.421939210 0.017785610 0.730002710 C19 C 0.348445800 0.058084890 0.760292490 C20 C 0.378304130 -0.005209730 0.623088210 C21 C 0.414804630 -0.071314300 0.485329520 C22 C 0.286229470 -0.051774240 0.402675260 C23 C -0.127697940 0.056906610 1.114205890 C24 C 0.000885260 0.037374540 1.196865410 C25 C 0.593374780 0.316814340 0.850197360 C26 C 0.464791330 0.336353810 0.767550340 N1 N 0.364378620 0.299670670 0.734564370 N2 N 0.591747930 0.265120830 0.880725250 N3 N 0.221260830 -0.011380420 0.442166420 N4 N 0.448619160 -0.045937530 0.588332730 N5 N -0.110462540 0.075729030 1.012413400 N6 N 0.116905590 0.041178320 1.158568800 O1 O 0.245426880 -0.070580860 0.309876560 O2 O 0.481131610 -0.106393500 0.461383260 O3 O -0.235850210 0.055769580 1.137153890 O4 O -0.000137780 0.019970800 1.288684510 O5 O 0.688726350 0.344880270 0.885652500 O6 O 0.453009900 0.380700190 0.734158160 H1 H 0.072220210 0.134447180 0.674289780 H2 H 0.170476530 0.228066210 0.671377900 H3 H 0.587064440 0.164764030 0.939181220 H4 H -0.075433070 0.112107920 0.815286330 H5 H 0.471978100 0.073701090 0.931270770 H6 H 0.096360070 0.066997400 0.519979170 H7 H 0.341164630 0.048805080 1.083083290 H8 H 0.512932430 0.003684750 0.787781430 H9 H -0.196072670 0.088461260 0.958817290 H10 H 0.200819050 0.028157540 1.213947870 H11 H 0.533577450 -0.059237330 0.641908840 H12 H 0.136697940 0.001079140 0.386773470 H13 H 0.280262260 0.313116290 0.680107560 H14 H 0.677157590 0.252805930 0.935229560 #END data_TH5_02340 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 37.3121 _cell_length_b 37.3121 _cell_length_c 10.7632 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.098777310 0.396360720 0.561185000 C2 C -0.003976090 0.440101850 0.731468520 C3 C -0.139913470 0.440265820 0.438814940 C4 C -0.143351560 0.464630420 0.340465590 C5 C -0.037316570 0.419040530 0.554673380 C6 C -0.113951240 0.471880410 0.263372100 C7 C -0.033375470 0.432850850 0.808562950 C8 C -0.081081910 0.454774290 0.284549650 C9 C -0.084749830 0.363033870 0.494417610 C10 C -0.064916350 0.418599240 0.758040720 C11 C -0.044365300 0.409778470 0.418508090 C12 C -0.077921890 0.430765830 0.381828350 C13 C -0.082073310 0.300847840 0.436210140 C14 C -0.107375570 0.423502190 0.459059640 C15 C -0.098125260 0.328579330 0.504109870 C16 C -0.066769460 0.411777200 0.631906420 C17 C -0.006085120 0.433108460 0.603768350 C18 C -0.039292100 0.343085400 0.349854290 C19 C -0.055295440 0.370296520 0.417187940 C20 C -0.052671550 0.308097030 0.359123460 C21 C -0.048539290 0.244338110 0.295506450 C22 C -0.080746860 0.236396710 0.379955080 C23 C -0.000381750 0.454213740 0.994413530 C24 C 0.031823460 0.462160140 0.909956710 C25 C -0.149655620 0.514621980 0.137543000 C26 C -0.181861730 0.506682000 0.222002260 N1 N -0.175533390 0.482260400 0.316000080 N2 N -0.118580970 0.496305240 0.166660600 N3 N -0.094495440 0.265654280 0.442607090 N4 N -0.037538890 0.279696920 0.293282240 N5 N -0.030091410 0.440224980 0.935041530 N6 N 0.026860200 0.454268160 0.785701440 O1 O -0.093035140 0.206618010 0.390386730 O2 O -0.033999300 0.221176780 0.235566670 O3 O 0.000407270 0.459863270 1.104818050 O4 O 0.059441860 0.474434140 0.949995090 O5 O -0.151558960 0.535442890 0.051944370 O6 O -0.210596200 0.520890580 0.206777650 H1 H -0.121637560 0.390723120 0.621133300 H2 H -0.162838460 0.434841960 0.497945430 H3 H -0.058488640 0.460576590 0.224326590 H4 H -0.087521490 0.413084380 0.818534090 H5 H -0.021503490 0.415416730 0.358567840 H6 H -0.120873270 0.322681340 0.563515880 H7 H 0.016827700 0.438817140 0.544903920 H8 H -0.016519330 0.348410760 0.289914600 H9 H -0.051100430 0.435126630 0.991884450 H10 H 0.048310760 0.459644720 0.731196420 H11 H -0.016290410 0.284519810 0.237225180 H12 H -0.115708180 0.260006740 0.497895920 H13 H -0.197001380 0.477301650 0.370897660 H14 H -0.097588670 0.501814540 0.110205220 #END data_TH5_02341 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.1 _cell_length_b 10.5925 _cell_length_c 36.8802 _cell_angle_alpha 90.0 _cell_angle_beta 53.6993 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.129777290 0.142945440 0.106254670 C2 C -0.278829290 0.211543320 0.247408460 C3 C 0.322706710 -0.062275620 0.083938830 C4 C 0.325143710 -0.194454180 0.085033290 C5 C -0.168184810 0.106985190 0.177691360 C6 C 0.161689450 -0.262540220 0.106498050 C7 C -0.115379890 0.279632570 0.225943930 C8 C -0.004372690 -0.198518920 0.126891950 C9 C 0.027425170 0.166783140 0.085755020 C10 C 0.022301140 0.261020970 0.180036800 C11 C -0.172731570 0.016938510 0.145980390 C12 C -0.005542350 -0.068050130 0.125656400 C13 C -0.029070770 0.256837730 0.035195640 C14 C 0.158207770 0.000158850 0.104152030 C15 C 0.081155300 0.245473320 0.049955520 C16 C -0.004438010 0.175195120 0.156188190 C17 C -0.304777950 0.124770270 0.222989150 C18 C -0.245930510 0.109243410 0.092909670 C19 C -0.136328470 0.098577820 0.107259520 C20 C -0.192530820 0.188759270 0.056662080 C21 C -0.258404300 0.278386490 0.005548710 C22 C -0.079344040 0.352967010 -0.017965790 C23 C -0.221796980 0.390617000 0.296800470 C24 C -0.400845320 0.316018380 0.320315330 C25 C 0.326108700 -0.466328160 0.087807170 C26 C 0.505165130 -0.391741880 0.064296470 N1 N 0.487155350 -0.262018270 0.065195210 N2 N 0.170522870 -0.393910660 0.106775970 N3 N 0.018713780 0.334810410 -0.000722100 N4 N -0.297936560 0.202935720 0.040862830 N5 N -0.095437800 0.364962440 0.251540880 N6 N -0.412067250 0.233072920 0.293119640 O1 O -0.028739370 0.422388740 -0.049288510 O2 O -0.356959410 0.285657320 -0.006188920 O3 O -0.194383420 0.466188380 0.316684340 O4 O -0.522592540 0.329427910 0.359791150 O5 O 0.322626620 -0.580202130 0.089471360 O6 O 0.650859910 -0.443474700 0.046377000 H1 H 0.256872180 0.195889900 0.089565030 H2 H 0.450007110 -0.010465460 0.067233510 H3 H -0.130133980 -0.252121060 0.143420550 H4 H 0.148321520 0.314207990 0.163742480 H5 H -0.299831970 -0.036000560 0.162673050 H6 H 0.207432010 0.298588480 0.033105290 H7 H -0.431820340 0.072547270 0.239926110 H8 H -0.372727390 0.056959400 0.109294730 H9 H 0.021858590 0.414827800 0.236501520 H10 H -0.530830140 0.184591050 0.309081300 H11 H -0.416345830 0.154366620 0.056027750 H12 H 0.136373500 0.384576710 -0.016556750 H13 H 0.606295490 -0.214140130 0.049573950 H14 H 0.053595670 -0.444368560 0.122150740 #END data_TH5_02342 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.2872 _cell_length_b 10.9337 _cell_length_c 36.9981 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.694471630 0.996597280 0.882428450 C2 C 0.704196440 0.786942390 0.784003290 C3 C 0.602354050 1.201929240 0.881243330 C4 C 0.516702040 1.261440930 0.875666110 C5 C 0.626317940 0.858275440 0.837651640 C6 C 0.436988780 1.193743890 0.866295660 C7 C 0.783910550 0.854634880 0.793374020 C8 C 0.442844830 1.066465230 0.862491540 C9 C 0.668220510 0.901213980 0.910883580 C10 C 0.784577470 0.924520180 0.825119500 C11 C 0.546945560 0.871308270 0.865086050 C12 C 0.527656880 1.008462410 0.868043880 C13 C 0.681117070 0.787275010 0.966277410 C14 C 0.607513800 1.076281570 0.877431990 C15 C 0.714474130 0.878581960 0.943031670 C16 C 0.706175210 0.926092770 0.847038930 C17 C 0.625063030 0.789059040 0.806368170 C18 C 0.554972460 0.743108500 0.924279890 C19 C 0.588365070 0.833390920 0.901495740 C20 C 0.601408100 0.719571920 0.956906090 C21 C 0.610964430 0.598969160 1.013567290 C22 C 0.698284180 0.673132050 1.023832540 C23 C 0.867924990 0.784252320 0.738516750 C24 C 0.780597000 0.710105710 0.728249610 C25 C 0.339657810 1.381438300 0.864026200 C26 C 0.426982490 1.455598770 0.874288340 N1 N 0.507663340 1.387860060 0.879154370 N2 N 0.353248110 1.256722760 0.861001920 N3 N 0.725096890 0.760777560 0.998993740 N4 N 0.570690600 0.629623310 0.980839360 N5 N 0.861041890 0.849851950 0.770331380 N6 N 0.706628270 0.718714070 0.752180660 O1 O 0.740176670 0.655555670 1.051689240 O2 O 0.580100660 0.519622480 1.032874780 O3 O 0.937426270 0.784730990 0.719960070 O4 O 0.777338610 0.648823020 0.701136930 O5 O 0.264668750 1.429385000 0.858988820 O6 O 0.424749080 1.565332780 0.877797130 H1 H 0.756455890 1.049234250 0.889714210 H2 H 0.663642190 1.255185940 0.888490090 H3 H 0.380720670 1.014914350 0.855229000 H4 H 0.846642520 0.976596250 0.832125630 H5 H 0.484965020 0.818667360 0.857798040 H6 H 0.776237410 0.930467360 0.950541150 H7 H 0.563715380 0.736323880 0.798867700 H8 H 0.493329440 0.690173440 0.917280160 H9 H 0.919122720 0.898258340 0.776744140 H10 H 0.649577110 0.669361980 0.745058430 H11 H 0.513213320 0.579981700 0.974440140 H12 H 0.782747510 0.808907240 1.006126980 H13 H 0.564628460 1.437975990 0.885904010 H14 H 0.295083330 1.209066270 0.854222300 #END data_TH5_02343 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.8552 _cell_length_b 23.1996 _cell_length_c 15.9503 _cell_angle_alpha 90.0 _cell_angle_beta 64.839 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.160545520 0.686066350 0.365965330 C2 C 0.139794790 0.597462570 0.142977940 C3 C 0.059232050 0.692228940 0.524028120 C4 C 0.011746180 0.662746340 0.598628540 C5 C 0.152493010 0.598979690 0.285131670 C6 C 0.011321990 0.602331160 0.600286600 C7 C 0.140221230 0.657877120 0.141317330 C8 C 0.058381880 0.571335500 0.527344830 C9 C 0.222681810 0.660464080 0.364216090 C10 C 0.146835860 0.688909850 0.212165460 C11 C 0.159760590 0.574254860 0.369032690 C12 C 0.105071340 0.600776210 0.453983650 C13 C 0.329145480 0.660480400 0.360005840 C14 C 0.105497070 0.661300610 0.452323530 C15 C 0.275673650 0.690683270 0.361301720 C16 C 0.152918650 0.659503470 0.283469480 C17 C 0.145983930 0.568014750 0.215487190 C18 C 0.274828780 0.569791140 0.364609110 C19 C 0.222258220 0.599939520 0.365873650 C20 C 0.328723660 0.600065450 0.361657320 C21 C 0.438439470 0.597254860 0.357405830 C22 C 0.438902500 0.663436830 0.355593340 C23 C 0.127166530 0.659140770 -0.005301370 C24 C 0.126693370 0.592958080 -0.003477810 C25 C -0.085345990 0.600993870 0.751158800 C26 C -0.084884300 0.667176400 0.749338720 N1 N -0.035990770 0.691821980 0.672646680 N2 N -0.036813510 0.574789670 0.675858280 N3 N 0.383774250 0.688825550 0.357078880 N4 N 0.382957990 0.571792560 0.360274430 N5 N 0.133928120 0.685381680 0.067860970 N6 N 0.133107790 0.568350720 0.071073300 O1 O 0.484409040 0.691035080 0.353046170 O2 O 0.483555300 0.569716760 0.356385310 O3 O 0.121972890 0.686041020 -0.066575000 O4 O 0.121097520 0.564719810 -0.063225770 O5 O -0.125456460 0.574062610 0.814168760 O6 O -0.124614080 0.695384250 0.810827700 H1 H 0.160876110 0.733043460 0.364673510 H2 H 0.059130150 0.739003580 0.523419430 H3 H 0.057620720 0.524574670 0.529301570 H4 H 0.147105220 0.735670340 0.210226720 H5 H 0.159429920 0.527277680 0.370317780 H6 H 0.276490310 0.737451450 0.360003870 H7 H 0.145598240 0.521239730 0.216115270 H8 H 0.274992620 0.523023590 0.365866700 H9 H 0.134155010 0.728998820 0.065719000 H10 H 0.132713830 0.524712800 0.071334280 H11 H 0.383357900 0.528165370 0.361443670 H12 H 0.384786420 0.732453610 0.355851300 H13 H -0.036311760 0.735459490 0.672412280 H14 H -0.037743350 0.531171950 0.678024890 #END data_TH5_02344 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 7.4278 _cell_length_b 21.7742 _cell_length_c 18.3721 _cell_angle_alpha 90.0 _cell_angle_beta 109.9442 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.417568130 0.984078660 0.477457200 C2 C 0.651829610 0.881009340 0.330701210 C3 C 0.364118750 0.926166230 0.592340220 C4 C 0.444759340 0.892620290 0.660881060 C5 C 0.681465120 0.935047570 0.448425540 C6 C 0.641883630 0.880433360 0.688826350 C7 C 0.454708300 0.893197730 0.302754390 C8 C 0.758572030 0.901777930 0.648258880 C9 C 0.539405530 1.042402960 0.494865420 C10 C 0.370892650 0.926550480 0.348114480 C11 C 0.782389480 0.961523870 0.529175060 C12 C 0.677805280 0.934849430 0.580658240 C13 C 0.604784650 1.150867360 0.504349580 C14 C 0.480325290 0.947059450 0.552663290 C15 C 0.473244270 1.102269290 0.485594600 C16 C 0.483986730 0.947256800 0.420429160 C17 C 0.765351230 0.902161470 0.404037800 C18 C 0.867694770 1.077884050 0.541505670 C19 C 0.736886880 1.030194360 0.522858600 C20 C 0.801908400 1.138681040 0.532289650 C21 C 0.878524150 1.249911600 0.543381780 C22 C 0.662583560 1.263261190 0.512771980 C23 C 0.414941920 0.838078100 0.180090640 C24 C 0.630880600 0.824721090 0.210708610 C25 C 0.614438900 0.823732340 0.801670290 C26 C 0.398494210 0.837078510 0.771053850 N1 N 0.334115120 0.870497620 0.703097380 N2 N 0.715970530 0.846888740 0.757230800 N3 N 0.545752390 1.212037060 0.496093700 N4 N 0.927611050 1.188430140 0.550215020 N5 N 0.347283200 0.871274470 0.229483330 N6 N 0.729135870 0.847668570 0.283617050 O1 O 0.600384780 1.314991840 0.504047790 O2 O 0.996225990 1.290520310 0.560171750 O3 O 0.312458980 0.820648940 0.117233800 O4 O 0.708298050 0.796157450 0.173364700 O5 O 0.689168790 0.794985310 0.860456470 O6 O 0.293309290 0.819445280 0.804328080 H1 H 0.264289990 0.993554930 0.455725740 H2 H 0.211360280 0.935351390 0.571206930 H3 H 0.911001650 0.892092080 0.670389170 H4 H 0.218161620 0.935734810 0.325939300 H5 H 0.935666560 0.952045600 0.550901020 H6 H 0.320948850 1.112202240 0.464009430 H7 H 0.917811260 0.892479540 0.425127870 H8 H 1.020590460 1.068949710 0.563176760 H9 H 0.204741310 0.879720940 0.208521680 H10 H 0.871288540 0.838507890 0.303021400 H11 H 1.070393030 1.180349120 0.570457800 H12 H 0.403834980 1.221556130 0.475974400 H13 H 0.191524030 0.878929350 0.683628070 H14 H 0.858081720 0.837725110 0.778127450 #END data_TH5_02345 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 28.0088 _cell_length_b 28.0088 _cell_length_c 16.7203 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.132085830 0.114299960 -0.075487710 C2 C 0.171643620 0.206110090 -0.271075370 C3 C 0.155646340 0.024617530 -0.085703900 C4 C 0.192193930 -0.009270240 -0.092953150 C5 C 0.189643260 0.161534510 -0.151862200 C6 C 0.239917900 0.005553860 -0.097566870 C7 C 0.123919630 0.191287770 -0.266460750 C8 C 0.251144040 0.054281160 -0.094938680 C9 C 0.148152700 0.142454540 -0.001938950 C10 C 0.109086210 0.161384150 -0.204038860 C11 C 0.220409290 0.141735680 -0.084027160 C12 C 0.214852150 0.087488290 -0.087780040 C13 C 0.141034490 0.179825690 0.127041440 C14 C 0.167041980 0.072637320 -0.083156330 C15 C 0.120759350 0.153567820 0.064312080 C16 C 0.141833290 0.146684370 -0.147240150 C17 C 0.204586030 0.191045900 -0.213272290 C18 C 0.216254380 0.183236080 0.055077240 C19 C 0.195962500 0.157307140 -0.006561880 C20 C 0.188757220 0.194652790 0.122425870 C21 C 0.183655170 0.233862660 0.255162020 C22 C 0.131376470 0.217621690 0.260216860 C23 C 0.103129900 0.236550570 -0.389118020 C24 C 0.155411350 0.252784540 -0.394177460 C25 C 0.268076380 -0.078180280 -0.107905490 C26 C 0.215796240 -0.094419260 -0.102857750 N1 N 0.182668890 -0.058099490 -0.095806840 N2 N 0.275116660 -0.029383450 -0.104745730 N3 N 0.115011540 0.191977680 0.195149290 N4 N 0.207457190 0.220701550 0.186206710 N5 N 0.092377260 0.207139420 -0.325251450 N6 N 0.184823910 0.235855680 -0.334186710 O1 O 0.106551810 0.226756720 0.317221730 O2 O 0.202386680 0.256520730 0.307961600 O3 O 0.073706360 0.248774630 -0.437742450 O4 O 0.169546230 0.278528650 -0.447022300 O5 O 0.300540130 -0.106282060 -0.114209130 O6 O 0.204703060 -0.136050110 -0.104964210 H1 H 0.094976650 0.102774280 -0.071901120 H2 H 0.118818630 0.012764970 -0.082174860 H3 H 0.288203060 0.065379140 -0.098556970 H4 H 0.072060090 0.150114090 -0.201017460 H5 H 0.257517610 0.153263640 -0.087618730 H6 H 0.083783700 0.142262000 0.068478830 H7 H 0.241446590 0.202727340 -0.217391990 H8 H 0.253163860 0.194886460 0.052097340 H9 H 0.057794740 0.196732480 -0.322705830 H10 H 0.219168760 0.246852960 -0.338308650 H11 H 0.241872610 0.231654370 0.183730520 H12 H 0.080500840 0.181521220 0.199334480 H13 H 0.148371850 -0.069347070 -0.092552330 H14 H 0.309746100 -0.019222060 -0.108145320 #END data_TH5_02346 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 18.5458 _cell_length_b 10.627 _cell_length_c 13.1791 _cell_angle_alpha 73.8355 _cell_angle_beta 42.5282 _cell_angle_gamma 69.4018 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.293191090 0.642401870 0.931445930 C2 C 0.211487650 0.494361300 0.760441150 C3 C 0.192826920 0.885279210 1.032175310 C4 C 0.093191420 0.975918740 1.135155280 C5 C 0.174250650 0.549708960 0.962436370 C6 C -0.005440720 0.933639560 1.239747340 C7 C 0.310120900 0.536635260 0.655849000 C8 C -0.004540700 0.800678170 1.241465690 C9 C 0.287946050 0.527069590 1.035222500 C10 C 0.340758570 0.585726320 0.705301000 C11 C 0.110651280 0.564154130 1.125014790 C12 C 0.094160660 0.711880690 1.139426800 C13 C 0.350427520 0.360641080 1.136738950 C14 C 0.192971240 0.754235610 1.034647680 C15 C 0.368242570 0.465705190 1.033250230 C16 C 0.273060850 0.592062490 0.857655470 C17 C 0.143385550 0.501129390 0.914599260 C18 C 0.170883200 0.381092090 1.242531140 C19 C 0.189137290 0.484709930 1.140000560 C20 C 0.251799310 0.318354970 1.241324120 C21 C 0.311581610 0.144838370 1.350869620 C22 C 0.419626210 0.191157790 1.236297480 C23 C 0.353132320 0.481534110 0.442740010 C24 C 0.245077110 0.435235580 0.557318080 C25 C -0.112910010 1.160178150 1.348213490 C26 C -0.004862750 1.206496060 1.233628830 N1 N 0.088437920 1.109091960 1.137473700 N2 N -0.102626230 1.027192950 1.340081100 N3 N 0.428632130 0.295386180 1.139586520 N4 N 0.237575900 0.213468330 1.342179970 N5 N 0.375329280 0.528126950 0.503614400 N6 N 0.184268460 0.446225560 0.706222910 O1 O 0.491263550 0.139632620 1.231740730 O2 O 0.293198410 0.054740730 1.441780620 O3 O 0.413966660 0.477219560 0.309077190 O4 O 0.215881090 0.392364200 0.519113840 O5 O -0.200353170 1.235267870 1.438643760 O6 O -0.002288510 1.320178660 1.228584190 H1 H 0.369885870 0.675274440 0.850115470 H2 H 0.268720000 0.919027110 0.951675380 H3 H -0.081351910 0.768972030 1.322891640 H4 H 0.417281170 0.618200330 0.623404620 H5 H 0.033958570 0.531278110 1.206336220 H6 H 0.444879790 0.497673270 0.952756630 H7 H 0.067205810 0.468143560 0.994634900 H8 H 0.094822700 0.347590810 1.323956870 H9 H 0.446804140 0.558282290 0.426748720 H10 H 0.113285710 0.415335850 0.780417960 H11 H 0.166765740 0.181833360 1.418381680 H12 H 0.500272920 0.324812870 1.064726810 H13 H 0.159001150 1.141098240 1.062595140 H14 H -0.174513360 0.998134490 1.416273050 #END data_TH5_02347 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 27.9418 _cell_length_b 12.1807 _cell_length_c 21.6994 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.915713600 0.251583250 0.153205350 C2 C 0.871080500 0.067098750 -0.005968170 C3 C 0.980903780 0.401496110 0.137120080 C4 C 0.994497620 0.498766430 0.107419360 C5 C 0.870985420 0.229450220 0.057140730 C6 C 0.963103580 0.549854580 0.065985580 C7 C 0.902472890 0.016008780 0.035465980 C8 C 0.918083610 0.503724120 0.054207810 C9 C 0.868323400 0.285013940 0.182979830 C10 C 0.918153640 0.072276860 0.088045210 C11 C 0.857611930 0.346131610 0.076522760 C12 C 0.904954690 0.407702290 0.083718520 C13 C 0.810096480 0.305103720 0.263849100 C14 C 0.936405120 0.356523020 0.125228140 C15 C 0.855156140 0.269428750 0.243791060 C16 C 0.902435470 0.178269100 0.098649100 C17 C 0.855333750 0.174511500 0.005132290 C18 C 0.792333380 0.371646390 0.160880390 C19 C 0.836871630 0.336190950 0.141470820 C20 C 0.778700980 0.356184780 0.222414890 C21 C 0.717215760 0.379294810 0.303834340 C22 C 0.751607530 0.323334130 0.349223200 C23 C 0.904031710 -0.153740840 -0.027639430 C24 C 0.869645590 -0.097769430 -0.073032550 C25 C 1.021520620 0.698849080 0.045675480 C26 C 1.055913080 0.642879050 0.091060910 N1 N 1.038925170 0.547522230 0.117742860 N2 N 0.978111250 0.646486240 0.037479190 N3 N 0.795052850 0.291416200 0.324628750 N4 N 0.734234360 0.390364150 0.244363730 N5 N 0.917216620 -0.090912220 0.022595300 N6 N 0.856402130 0.008052060 -0.057665300 O1 O 0.741162710 0.308555280 0.402565920 O2 O 0.678122520 0.411154600 0.319365770 O3 O 0.918375950 -0.246146140 -0.035599960 O4 O 0.855346470 -0.143538100 -0.118815120 O5 O 1.031939060 0.782662630 0.019186300 O6 O 1.094987100 0.680055780 0.102379260 H1 H 0.940124160 0.211855860 0.185422710 H2 H 1.005472980 0.362604910 0.169113880 H3 H 0.894049510 0.543925740 0.022050850 H4 H 0.942456520 0.031981010 0.119827890 H5 H 0.833201070 0.385851430 0.044302820 H6 H 0.879191790 0.229978600 0.276238170 H7 H 0.831031080 0.213311060 -0.027232060 H8 H 0.767761650 0.411279500 0.129177850 H9 H 0.939884930 -0.128881870 0.052100070 H10 H 0.833734190 0.043874270 -0.088004890 H11 H 0.711177690 0.427389240 0.214979770 H12 H 0.817337470 0.254654220 0.355084860 H13 H 1.061983910 0.511563430 0.147538520 H14 H 0.955827020 0.684320070 0.007438980 #END data_TH5_02348 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 22.4133 _cell_length_b 9.757 _cell_length_c 26.6536 _cell_angle_alpha 90.0 _cell_angle_beta 147.3103 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.193833470 0.497279510 0.166340550 C2 C 0.185263250 0.083862940 0.103951720 C3 C 0.065782390 0.556019860 0.151156370 C4 C 0.036128200 0.529386560 0.180043250 C5 C 0.241203480 0.253867940 0.203760210 C6 C 0.092293570 0.428534310 0.247223820 C7 C 0.129101420 0.184714100 0.036772630 C8 C 0.178169310 0.354207240 0.285585510 C9 C 0.317449080 0.526335880 0.258734560 C10 C 0.129168550 0.320962110 0.053441540 C11 C 0.297779670 0.310629230 0.290672220 C12 C 0.206900420 0.381146110 0.256676810 C13 C 0.487955730 0.648998080 0.367915450 C14 C 0.150634980 0.482182610 0.189376170 C15 C 0.373892900 0.637580180 0.279268420 C16 C 0.184937960 0.354901080 0.136458920 C17 C 0.241555520 0.119149950 0.187873800 C18 C 0.486284710 0.435766150 0.413695880 C19 C 0.373717450 0.425298910 0.326036020 C20 C 0.544123020 0.548141990 0.435094160 C21 C 0.722501160 0.669865480 0.550781100 C22 C 0.660972970 0.780346460 0.477188600 C23 C 0.068831100 0.014200850 -0.069244170 C24 C 0.130346490 -0.096281570 0.004345310 C25 C -0.023131340 0.472442670 0.240727130 C26 C -0.084664180 0.582914880 0.167127910 N1 N -0.048766580 0.600812560 0.143754470 N2 N 0.060031550 0.405446720 0.273890960 N3 N 0.548784970 0.759016040 0.392226400 N4 N 0.657590040 0.563639590 0.522360510 N5 N 0.074210510 0.145003630 -0.045703770 N6 N 0.183011470 -0.050356280 0.084434230 O1 O 0.707893690 0.878614540 0.492978150 O2 O 0.820677460 0.676103500 0.627885800 O3 O 0.019438140 -0.012167870 -0.142345630 O4 O 0.132192370 -0.214698770 -0.007451240 O5 O -0.046286970 0.446514330 0.267360440 O6 O -0.159092650 0.649015360 0.132436000 H1 H 0.150161470 0.575697480 0.114102100 H2 H 0.021779560 0.634310870 0.099110490 H3 H 0.221117860 0.276352940 0.337545660 H4 H 0.085432240 0.398247760 0.000976420 H5 H 0.341449910 0.232203850 0.342906520 H6 H 0.331197950 0.716219040 0.227766990 H7 H 0.284777760 0.040296790 0.239420030 H8 H 0.530549170 0.358256220 0.466201370 H9 H 0.033288420 0.216707580 -0.094874480 H10 H 0.223195540 -0.124309850 0.132286050 H11 H 0.699279500 0.491625220 0.571597430 H12 H 0.509355820 0.832655810 0.344435370 H13 H -0.090095880 0.673940050 0.095168700 H14 H 0.099827460 0.332928670 0.322339340 #END data_TH5_02349 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 24.2567 _cell_length_b 14.7086 _cell_length_c 8.4808 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.582092840 0.736843850 0.385492840 C2 C 0.424452490 0.717502550 0.154665930 C3 C 0.664385270 0.649778460 0.259060320 C4 C 0.698362200 0.637230300 0.127222450 C5 C 0.516500180 0.776860510 0.177818460 C6 C 0.690150330 0.689640410 -0.008820430 C7 C 0.432663070 0.665095100 0.290710530 C8 C 0.647951980 0.754651290 -0.013169360 C9 C 0.588263250 0.838825420 0.415378480 C10 C 0.483190670 0.668767190 0.370540650 C11 C 0.566894200 0.833839960 0.133715990 C12 C 0.614606150 0.766592430 0.117472070 C13 C 0.604739460 0.975090230 0.564966710 C14 C 0.622833600 0.714088870 0.253761980 C15 C 0.600539060 0.880171690 0.557566670 C16 C 0.524726230 0.724356730 0.314106820 C17 C 0.466759970 0.773640770 0.098304820 C18 C 0.584101060 0.985047310 0.285347290 C19 C 0.580034540 0.891331080 0.279091170 C20 C 0.596523880 1.027501150 0.428927580 C21 C 0.613128790 1.170409890 0.576746580 C22 C 0.622126630 1.112996150 0.725772800 C23 C 0.338161590 0.601472350 0.273232460 C24 C 0.329168790 0.658877050 0.124190540 C25 C 0.767608670 0.612849750 -0.145638300 C26 C 0.776601580 0.555431450 0.003387220 N1 N 0.740825130 0.573346210 0.126329100 N2 N 0.724917260 0.674870190 -0.137205610 N3 N 0.617016640 1.020174770 0.705252880 N4 N 0.601099700 1.121702720 0.441725530 N5 N 0.389445100 0.610214400 0.342555450 N6 N 0.373538320 0.711740560 0.079027180 O1 O 0.632890800 1.147058060 0.851570320 O2 O 0.616406420 1.252302060 0.578383250 O3 O 0.302722630 0.552330600 0.325430750 O4 O 0.286240310 0.657552300 0.052206970 O5 O 0.795997940 0.604009620 -0.261546480 O6 O 0.812479560 0.498747440 0.011632070 H1 H 0.588476680 0.696091450 0.491276890 H2 H 0.671090930 0.608855600 0.363791780 H3 H 0.641942450 0.794866560 -0.119064550 H4 H 0.489123140 0.627922250 0.475744200 H5 H 0.560506090 0.874590250 0.027931590 H6 H 0.606974680 0.840226940 0.663565220 H7 H 0.459978880 0.813939860 -0.007112380 H8 H 0.577816310 1.026246140 0.180727490 H9 H 0.394764290 0.571979800 0.440648300 H10 H 0.367001200 0.749191580 -0.019372300 H11 H 0.595278910 1.160453240 0.344477930 H12 H 0.623054500 0.983230290 0.804486010 H13 H 0.747250480 0.534979810 0.223723300 H14 H 0.719487210 0.712204510 -0.236287250 #END data_TH5_02350 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.6549 _cell_length_b 17.0509 _cell_length_c 16.329 _cell_angle_alpha 114.3036 _cell_angle_beta 88.9941 _cell_angle_gamma 39.4601 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.330400440 0.539116730 0.610238930 C2 C 0.411528990 0.204098370 0.449160840 C3 C 0.138817770 0.756884520 0.590114570 C4 C -0.032168120 0.891363670 0.607514790 C5 C 0.223155070 0.470762580 0.595796080 C6 C -0.184608130 0.952850830 0.657560060 C7 C 0.563970730 0.142608620 0.399117290 C8 C -0.166219780 0.879920070 0.690254220 C9 C 0.265461570 0.600848330 0.726152650 C10 C 0.545357960 0.246264600 0.447982170 C11 C 0.048278590 0.652909940 0.702857710 C12 C 0.003039900 0.747234580 0.672766440 C13 C 0.264951540 0.661742450 0.887920230 C14 C 0.155754210 0.685638470 0.622632740 C15 C 0.341434860 0.600293300 0.781325740 C16 C 0.375870600 0.409163240 0.545660900 C17 C 0.240309580 0.369309840 0.548124990 C18 C 0.036412830 0.723313960 0.881464150 C19 C 0.112750190 0.662441290 0.776287490 C20 C 0.112520830 0.723218870 0.937963050 C21 C 0.104846800 0.788881340 1.107053900 C22 C 0.271832550 0.721531010 1.052232560 C23 C 0.765292180 -0.135153500 0.245638350 C24 C 0.598290390 -0.067788780 0.300454480 C25 C -0.385430010 1.167753440 0.644288610 C26 C -0.218432580 1.100387840 0.589457910 N1 N -0.056740690 0.967692890 0.576301720 N2 N -0.352036960 1.086800570 0.673244240 N3 N 0.336186100 0.664040990 0.947154220 N4 N 0.040909340 0.783124150 1.044092910 N5 N 0.731639200 -0.022512780 0.300720710 N6 N 0.436345160 0.096596460 0.397666540 O1 O 0.341231340 0.719371440 1.098230090 O2 O 0.035107290 0.842858710 1.198730480 O3 O 0.914990130 -0.276700440 0.160424130 O4 O 0.608846570 -0.153205840 0.260902350 O5 O -0.534896350 1.283310080 0.660634700 O6 O -0.228760770 1.159808740 0.560112200 H1 H 0.448936800 0.491301900 0.571324060 H2 H 0.255956110 0.710237040 0.551307700 H3 H -0.285088440 0.928463120 0.728922610 H4 H 0.664230270 0.197437870 0.408565420 H5 H -0.070248890 0.700712490 0.741766470 H6 H 0.459431420 0.552983800 0.743331550 H7 H 0.123172700 0.415678920 0.586191330 H8 H -0.081585220 0.771181100 0.920946450 H9 H 0.842971200 -0.068682950 0.263615130 H10 H 0.327503900 0.139239410 0.432833890 H11 H -0.069174530 0.827929210 1.081304810 H12 H 0.446268180 0.620038410 0.912085160 H13 H 0.052105540 0.924638180 0.540046710 H14 H -0.463362540 1.132563370 0.709279260 #END data_TH5_02351 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.0858 _cell_length_b 22.5498 _cell_length_c 13.2298 _cell_angle_alpha 90.0 _cell_angle_beta 122.1035 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.316733340 0.699747800 0.782815430 C2 C 0.508931380 0.622373130 1.133343300 C3 C 0.355851900 0.662009760 0.622408070 C4 C 0.357648820 0.614027920 0.556143740 C5 C 0.360038540 0.620126920 0.926576860 C6 C 0.326904440 0.557305270 0.572079250 C7 C 0.539673770 0.679096110 1.117410130 C8 C 0.294334440 0.548504850 0.654298150 C9 C 0.196608600 0.697131780 0.754754160 C10 C 0.480001020 0.706381030 1.005168230 C11 C 0.259835050 0.594770270 0.812309250 C12 C 0.292803120 0.596105770 0.719333000 C13 C 0.013667740 0.733745620 0.695300690 C14 C 0.323600880 0.652931190 0.703366900 C15 C 0.121287240 0.743647710 0.717308430 C16 C 0.390837980 0.676951820 0.910613880 C17 C 0.418481310 0.592873680 1.037052870 C18 C 0.059769500 0.630146370 0.749207870 C19 C 0.165809310 0.640307090 0.770722560 C20 C -0.017074770 0.677024370 0.711243880 C21 C -0.207086280 0.712108290 0.650694240 C22 C -0.173407800 0.774244480 0.633233310 C23 C 0.694573560 0.684071740 1.329802750 C24 C 0.660902600 0.621930790 1.347254650 C25 C 0.360594070 0.514546670 0.421096580 C26 C 0.394281960 0.576683350 0.403646890 N1 N 0.389488280 0.620741400 0.473408870 N2 N 0.329934370 0.510861690 0.504279120 N3 N -0.065443880 0.779069230 0.657426180 N4 N -0.124995130 0.669192020 0.688315060 N5 N 0.630189780 0.706796550 1.215665690 N6 N 0.570631660 0.596918880 1.246533050 O1 O -0.237231670 0.815732810 0.600648370 O2 O -0.298973950 0.701828190 0.632635850 O3 O 0.771944970 0.710896950 1.410549970 O4 O 0.710230120 0.596981670 1.442537480 O5 O 0.361108160 0.472121560 0.365733300 O6 O 0.422873730 0.586025520 0.333754470 H1 H 0.340640230 0.743854110 0.770427540 H2 H 0.379804650 0.705740610 0.609391830 H3 H 0.270694300 0.504416280 0.665957240 H4 H 0.504487420 0.750300290 0.993785880 H5 H 0.235934260 0.550664250 0.824706590 H6 H 0.144243290 0.787725030 0.704692910 H7 H 0.395366150 0.548974860 1.050341320 H8 H 0.035130180 0.586406790 0.761277770 H9 H 0.653371750 0.747773910 1.205529260 H10 H 0.549417830 0.555970890 1.259405060 H11 H -0.148409830 0.628474070 0.699428310 H12 H -0.044453100 0.820273550 0.645527630 H13 H 0.411932050 0.661443330 0.460938580 H14 H 0.307962900 0.469642300 0.514812660 #END data_TH5_02352 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.2206 _cell_length_b 15.8236 _cell_length_c 12.0776 _cell_angle_alpha 90.0 _cell_angle_beta 94.582 _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 0.330557490 0.737844780 0.842642390 C2 C 0.416161590 0.876141960 1.086375790 C3 C 0.272670760 0.824022490 0.712273750 C4 C 0.265872090 0.887633070 0.631927340 C5 C 0.396105070 0.828251790 0.899769700 C6 C 0.303588900 0.931339450 0.595412140 C7 C 0.378446220 0.832433820 1.122892360 C8 C 0.348143540 0.911482790 0.639207580 C9 C 0.364619400 0.679891810 0.790014420 C10 C 0.349436860 0.786390180 1.047093590 C11 C 0.400360930 0.818733090 0.775064560 C12 C 0.354544650 0.848615460 0.718481420 C13 C 0.395498800 0.549232060 0.726575250 C14 C 0.316759730 0.804828910 0.755060950 C15 C 0.361067060 0.593260640 0.776821420 C16 C 0.358320840 0.784466250 0.936351530 C17 C 0.424909400 0.873852740 0.974021250 C18 C 0.436542010 0.680715480 0.703764320 C19 C 0.402405440 0.723676390 0.753436650 C20 C 0.433217190 0.592936780 0.690066980 C21 C 0.466809080 0.460304530 0.622955930 C22 C 0.425491020 0.412427500 0.662952820 C23 C 0.397360930 0.879737240 1.316956720 C24 C 0.438674790 0.927624900 1.276952010 C25 C 0.252899040 1.018755180 0.466804240 C26 C 0.211581470 0.970881020 0.506811900 N1 N 0.222164290 0.909474820 0.586108990 N2 N 0.295226540 0.994141260 0.515375200 N3 N 0.393594980 0.461931450 0.711264670 N4 N 0.466662070 0.546593880 0.640546550 N5 N 0.371045720 0.836459370 1.235392410 N6 N 0.444107690 0.921121700 1.164656930 O1 O 0.421408450 0.336855470 0.652625750 O2 O 0.497144590 0.424621500 0.579289580 O3 O 0.388707860 0.880173970 1.413035440 O4 O 0.464438080 0.967966600 1.339698830 O5 O 0.248435830 1.073948290 0.397777070 O6 O 0.172694670 0.986194320 0.471124910 H1 H 0.301230630 0.703859590 0.871038290 H2 H 0.243239710 0.790568220 0.739971140 H3 H 0.377105610 0.945698700 0.610375410 H4 H 0.320332550 0.752778360 1.076220490 H5 H 0.429688890 0.852719900 0.746677150 H6 H 0.332010870 0.558826650 0.804791000 H7 H 0.454199180 0.907905600 0.946614090 H8 H 0.465882520 0.713946090 0.675212640 H9 H 0.343944220 0.805210080 1.262997730 H10 H 0.471475300 0.953004010 1.139519770 H11 H 0.494103170 0.577288620 0.613757390 H12 H 0.366563430 0.429503750 0.737215900 H13 H 0.194589760 0.878470560 0.611674150 H14 H 0.322124960 1.026254280 0.488192470 #END data_TH5_02353 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 21.3251 _cell_length_b 17.5624 _cell_length_c 17.5498 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.338487250 0.984506090 0.203277080 C2 C 0.209303720 0.821581910 0.297913790 C3 C 0.419742490 1.045808970 0.295379030 C4 C 0.469674200 1.034990610 0.346138760 C5 C 0.311026050 0.858131440 0.251326240 C6 C 0.492157510 0.961408410 0.360691400 C7 C 0.186819470 0.895162400 0.283359000 C8 C 0.464731430 0.898567620 0.324501440 C9 C 0.362646010 0.944504040 0.131705710 C10 C 0.226847120 0.950456400 0.252578110 C11 C 0.380096670 0.848325820 0.230210000 C12 C 0.415468240 0.909756300 0.274487870 C13 C 0.387621590 0.929450090 -0.001105470 C14 C 0.392945140 0.983471670 0.259907760 C15 C 0.363786170 0.973836870 0.058586550 C16 C 0.288501720 0.931845510 0.236746810 C17 C 0.271839680 0.803214520 0.281702050 C18 C 0.408769540 0.826594070 0.087703970 C19 C 0.385167940 0.870787530 0.146283740 C20 C 0.410100860 0.855866170 0.013445530 C21 C 0.436903580 0.836908650 -0.122768580 C22 C 0.412276410 0.917515680 -0.138709030 C23 C 0.080909440 0.860926620 0.330683760 C24 C 0.105541900 0.780322900 0.346634750 C25 C 0.572287990 1.011067370 0.450275140 C26 C 0.547654980 1.091673320 0.434337840 N1 N 0.498353260 1.095841980 0.383406530 N2 N 0.541905970 0.953303460 0.411598300 N3 N 0.389847210 0.956267150 -0.075831880 N4 N 0.433390680 0.813722830 -0.047644660 N5 N 0.124286760 0.910919000 0.300365360 N6 N 0.167840120 0.768382000 0.328553610 O1 O 0.412639860 0.944713600 -0.201882360 O2 O 0.457794240 0.796957610 -0.172659170 O3 O 0.027357990 0.878913880 0.343858130 O4 O 0.072514770 0.731159780 0.373107010 O5 O 0.615181500 0.999442460 0.493634210 O6 O 0.570021610 1.147203530 0.464424900 H1 H 0.321003310 1.041720730 0.191960940 H2 H 0.402692440 1.103007000 0.284508710 H3 H 0.482488490 0.841844790 0.336165190 H4 H 0.208973770 1.007248070 0.241528240 H5 H 0.397575960 0.791109370 0.241527660 H6 H 0.346499600 1.030729950 0.046710960 H7 H 0.288775540 0.746085110 0.293180670 H8 H 0.426284930 0.769562560 0.098356570 H9 H 0.107376360 0.963810900 0.290159930 H10 H 0.183405020 0.715005470 0.339374490 H11 H 0.449792000 0.760487400 -0.038016840 H12 H 0.373775200 1.009303080 -0.087220890 H13 H 0.482619570 1.149318800 0.373478020 H14 H 0.558649430 0.900509560 0.422681430 #END data_TH5_02354 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 10.9 _cell_length_b 13.1611 _cell_length_c 43.9999 _cell_angle_alpha 90.0 _cell_angle_beta 60.1564 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.301278960 0.026069390 0.911915960 C2 C 0.408569250 0.314220820 0.938857640 C3 C 0.425923490 -0.022451130 0.845843560 C4 C 0.553173730 -0.041258980 0.814830230 C5 C 0.457042600 0.138860640 0.921529470 C6 C 0.682222570 -0.034153840 0.814464310 C7 C 0.279519090 0.307115720 0.939224860 C8 C 0.684156340 -0.008230410 0.845110980 C9 C 0.311609270 -0.047583120 0.937413330 C10 C 0.239308630 0.215134420 0.930670410 C11 C 0.540111400 0.039220250 0.911239010 C12 C 0.558075950 0.010212260 0.875605550 C13 C 0.235784090 -0.178537060 0.981242520 C14 C 0.428793660 0.003092230 0.875972290 C15 C 0.209487640 -0.116059180 0.959324460 C16 C 0.327760830 0.131743120 0.921896500 C17 C 0.497548390 0.229351980 0.929936330 C18 C 0.467710050 -0.101835000 0.958595500 C19 C 0.440889320 -0.040462940 0.937047870 C20 C 0.364828000 -0.171427590 0.980878600 C21 C 0.292716370 -0.306085430 1.026036010 C22 C 0.151352260 -0.313870960 1.026435580 C23 C 0.223499040 0.487535770 0.957111290 C24 C 0.364876390 0.495321920 0.956705870 C25 C 0.816472950 -0.079507570 0.751420630 C26 C 0.675105350 -0.087283000 0.751820860 N1 N 0.556238210 -0.067255800 0.783741050 N2 N 0.806223700 -0.053490540 0.783031850 N3 N 0.136491290 -0.248823690 1.003821410 N4 N 0.386466890 -0.235048660 1.003117370 N5 N 0.194327690 0.393446970 0.948255960 N6 N 0.444308970 0.407208150 0.947547610 O1 O 0.060144620 -0.372854390 1.045256840 O2 O 0.319290010 -0.358595030 1.044519750 O3 O 0.144010450 0.558926480 0.964662710 O4 O 0.403181290 0.573202530 0.963915260 O5 O 0.928255340 -0.095107530 0.725227100 O6 O 0.669109980 -0.109350750 0.725959890 H1 H 0.200932690 0.020546530 0.912201200 H2 H 0.326597740 -0.028158640 0.845845680 H3 H 0.784626530 -0.002932640 0.844545820 H4 H 0.139188680 0.210443220 0.931033360 H5 H 0.640455020 0.044750730 0.910954810 H6 H 0.109243760 -0.122165570 0.959807950 H7 H 0.597222060 0.235659150 0.929733470 H8 H 0.567253940 -0.096933080 0.958515900 H9 H 0.100812950 0.389475180 0.948637350 H10 H 0.537183160 0.413499220 0.947395890 H11 H 0.479153180 -0.230786380 1.003143910 H12 H 0.042796830 -0.254820200 1.004376610 H13 H 0.463873120 -0.072665470 0.783598700 H14 H 0.900238770 -0.048650490 0.782361570 #END data_TH5_02355 loop_ _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 32.4786 _cell_length_b 19.6901 _cell_length_c 10.8216 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.558115380 0.806038360 0.788936050 C2 C 0.672767500 0.847803050 0.604298350 C3 C 0.504064600 0.903483510 0.798665710 C4 C 0.478860970 0.948938440 0.733826370 C5 C 0.600447150 0.821466840 0.604182160 C6 C 0.478861530 0.948936810 0.604287890 C7 C 0.672767670 0.847802430 0.733835540 C8 C 0.504066610 0.903481840 0.539453590 C9 C 0.545051950 0.737850410 0.733955700 C10 C 0.636301150 0.834524450 0.798675170 C11 C 0.558117010 0.806035320 0.549196870 C12 C 0.528848030 0.858792710 0.604175890 C13 C 0.522743540 0.621358010 0.733844950 C14 C 0.528846830 0.858793410 0.733948530 C15 C 0.533991230 0.680099550 0.798677480 C16 C 0.600446990 0.821467800 0.733953490 C17 C 0.636301110 0.834524260 0.539459330 C18 C 0.533996530 0.680092880 0.539468390 C19 C 0.545053900 0.737847590 0.604182790 C20 C 0.522746780 0.621354370 0.604307130 C21 C 0.499747640 0.501280780 0.598130390 C22 C 0.499745540 0.501284040 0.740033550 C23 C 0.747316500 0.874934450 0.740018010 C24 C 0.747315530 0.874941340 0.598113090 C25 C 0.427346460 1.041870340 0.598099720 C26 C 0.427348350 1.041875730 0.740004270 N1 N 0.453308030 0.995032390 0.794521330 N2 N 0.453309490 0.995030420 0.543587980 N3 N 0.511336490 0.561801490 0.794546270 N4 N 0.511344320 0.561793790 0.543611820 N5 N 0.709743150 0.861267610 0.794531660 N6 N 0.709743690 0.861262920 0.543601180 O1 O 0.490249450 0.451703400 0.799145930 O2 O 0.490246320 0.451701420 0.539022560 O3 O 0.778100130 0.886126370 0.799130100 O4 O 0.778097070 0.886147230 0.539000360 O5 O 0.406083120 1.080254820 0.538984470 O6 O 0.406089740 1.080269450 0.799115040 H1 H 0.558116020 0.806039000 0.889661470 H2 H 0.503833120 0.903898170 0.898942110 H3 H 0.503837340 0.903896910 0.439177130 H4 H 0.636634180 0.834647620 0.898951580 H5 H 0.558119670 0.806035330 0.448471440 H6 H 0.533886030 0.679566080 0.898954110 H7 H 0.636634720 0.834643100 0.439182820 H8 H 0.533896980 0.679553620 0.439191820 H9 H 0.710222190 0.861438360 0.888075160 H10 H 0.710221370 0.861439620 0.450057650 H11 H 0.511196830 0.561019870 0.450068160 H12 H 0.511189300 0.561030520 0.888089920 H13 H 0.452980970 0.995638170 0.888065000 H14 H 0.452979290 0.995629110 0.450044240 #END data_TH5_02356 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 23.4173 _cell_length_b 23.4173 _cell_length_c 23.4173 _cell_angle_alpha 117.0396 _cell_angle_beta 117.0396 _cell_angle_gamma 117.0396 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.009941000 0.128825440 0.355369550 C2 C 0.178067720 0.105982000 0.344724380 C3 C -0.179578850 -0.050032910 0.245435880 C4 C -0.233083170 -0.125896760 0.232578620 C5 C 0.130635200 0.133090310 0.416001840 C6 C -0.167935790 -0.111768160 0.304330590 C7 C 0.112924670 0.091857520 0.272975790 C8 C -0.049217120 -0.021763440 0.389012140 C9 C 0.109775010 0.246968080 0.484125110 C10 C 0.056368110 0.098446720 0.272967680 C11 C 0.130511150 0.154973700 0.488161980 C12 C 0.002897970 0.052716520 0.401111380 C13 C 0.233161060 0.438574790 0.652121960 C14 C -0.062366710 0.038563800 0.329231250 C15 C 0.138365750 0.334892700 0.531530710 C16 C 0.065371980 0.118937520 0.344121570 C17 C 0.186727550 0.126713620 0.416545040 C18 C 0.268736030 0.363171080 0.675110380 C19 C 0.175043390 0.261124600 0.556007850 C20 C 0.298313710 0.452707400 0.723874980 C21 C 0.428536240 0.650864400 0.900396850 C22 C 0.357166830 0.635384320 0.821794730 C23 C 0.158789870 0.063279360 0.196165090 C24 C 0.230143760 0.078741710 0.274756000 C25 C -0.340865330 -0.280650900 0.208037530 C26 C -0.412233660 -0.296133730 0.129429840 N1 N -0.350923470 -0.216614400 0.149501030 N2 N -0.224725310 -0.189247290 0.288492450 N3 N 0.265684740 0.529907480 0.704357790 N4 N 0.391897870 0.557285920 0.843354390 N5 N 0.106681310 0.071385230 0.202947210 N6 N 0.232880440 0.098756410 0.341941150 O1 O 0.379928780 0.710483130 0.860529160 O2 O 0.510743430 0.738851260 1.004613100 O3 O 0.149300550 0.045330820 0.133135750 O4 O 0.280089410 0.073661060 0.277192450 O5 O -0.383831390 -0.344233790 0.199586230 O6 O -0.514661850 -0.372623250 0.055479510 H1 H -0.040713770 0.117840750 0.299577560 H2 H -0.230795030 -0.061724660 0.189449630 H3 H 0.000426410 -0.011585750 0.444108470 H4 H 0.006155520 0.087383940 0.217095090 H5 H 0.181168780 0.165958080 0.543951470 H6 H 0.088498180 0.324834550 0.476759030 H7 H 0.237378910 0.137527910 0.471762260 H8 H 0.319740050 0.374993710 0.731428140 H9 H 0.059957720 0.061011430 0.150667680 H10 H 0.280233530 0.108773380 0.393279900 H11 H 0.439760970 0.568759590 0.896282630 H12 H 0.219458520 0.520975000 0.653656090 H13 H -0.399104130 -0.227918130 0.097033800 H14 H -0.178814540 -0.180138580 0.339662160 #END data_TH5_02357 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.2713 _cell_length_b 23.1521 _cell_length_c 17.9422 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.186205560 0.682467580 0.925420730 C2 C 0.133585810 0.607136870 0.713448480 C3 C 0.090657940 0.683487340 1.027936320 C4 C 0.045370280 0.651605370 1.073109270 C5 C 0.165563830 0.600279220 0.842736640 C6 C 0.044032780 0.591187520 1.068196680 C7 C 0.134925530 0.667554150 0.718359580 C8 C 0.087979870 0.562588680 1.018104530 C9 C 0.256155320 0.654746990 0.943703420 C10 C 0.151719170 0.694365400 0.786012040 C11 C 0.183730210 0.570651230 0.916327860 C12 C 0.132514460 0.594388640 0.973725300 C13 C 0.376626750 0.651147340 0.978478130 C14 C 0.133855350 0.654915630 0.978647860 C15 C 0.316548490 0.683174750 0.963401430 C16 C 0.166904390 0.660805720 0.847657300 C17 C 0.149039700 0.573464860 0.776183850 C18 C 0.313875320 0.562277760 0.953563530 C19 C 0.254816510 0.594219900 0.938779360 C20 C 0.375291130 0.590730000 0.973560640 C21 C 0.499403770 0.584191620 1.009183420 C22 C 0.500867520 0.650376350 1.014567690 C23 C 0.102040840 0.677450580 0.585316670 C24 C 0.100566910 0.611264900 0.579938380 C25 C -0.047253320 0.584948910 1.165319520 C26 C -0.045791990 0.651134690 1.170696710 N1 N 0.000752750 0.678251110 1.123702430 N2 N -0.001839370 0.561213700 1.114185480 N3 N 0.438845780 0.677644900 0.998563750 N4 N 0.436259030 0.560607460 0.989035000 N5 N 0.119202660 0.699341780 0.654557070 N6 N 0.116613400 0.582305590 0.645041750 O1 O 0.552753370 0.676436690 1.031613730 O2 O 0.550066560 0.555112570 1.021756610 O3 O 0.089058380 0.707916680 0.532522850 O4 O 0.086348180 0.586589880 0.522666460 O5 O -0.085543010 0.555993650 1.203264570 O6 O -0.082869280 0.677321620 1.213116240 H1 H 0.187246120 0.729446870 0.929238640 H2 H 0.091287630 0.730242020 1.032175690 H3 H 0.086535760 0.515803960 1.014735860 H4 H 0.152606580 0.741166550 0.789218770 H5 H 0.182688770 0.523672240 0.912504020 H6 H 0.318137030 0.729928140 0.967368180 H7 H 0.147858270 0.526726370 0.771785280 H8 H 0.313396130 0.515491790 0.949915780 H9 H 0.119961630 0.743016300 0.657247200 H10 H 0.115432350 0.538721050 0.640641140 H11 H 0.436092340 0.516954370 0.985718050 H12 H 0.440610070 0.721251030 1.002339820 H13 H 0.001124540 0.721859620 1.127867990 H14 H -0.003394180 0.517562630 1.111262920 #END data_TH5_02358 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 28.8482 _cell_length_b 28.8482 _cell_length_c 28.8482 _cell_angle_alpha 119.2048 _cell_angle_beta 119.2048 _cell_angle_gamma 119.2048 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.796399720 0.677315970 0.016658730 C2 C 0.879905240 0.823100590 0.264338430 C3 C 0.636104960 0.583543160 -0.168045080 C4 C 0.633995140 0.628858370 -0.172507850 C5 C 0.949323950 0.880791060 0.245364370 C6 C 0.769674480 0.795149290 -0.019981270 C7 C 0.744230890 0.656813430 0.111816990 C8 C 0.907602240 0.916296510 0.137165770 C9 C 0.975838950 0.825596550 0.164030020 C10 C 0.711257900 0.602590940 0.025833430 C11 C 1.047503810 0.985073340 0.298942900 C12 C 0.908654170 0.870491700 0.140406750 C13 C 1.184126700 0.958481040 0.305341370 C14 C 0.772731360 0.703901430 -0.012394760 C15 C 1.011251430 0.808320040 0.157813030 C16 C 0.813401700 0.714201740 0.092564790 C17 C 0.982757190 0.935348290 0.331045080 C18 C 1.282753050 1.141073420 0.463029580 C19 C 1.111765450 0.992189120 0.316835310 C20 C 1.319807980 1.124772170 0.457871960 C21 C 1.540850410 1.269526380 0.610662110 C22 C 1.392218130 1.087361730 0.443573420 C23 C 0.666350220 0.589579260 0.124258580 C24 C 0.814967830 0.771736650 0.291333210 C25 C 0.632990520 0.725560030 -0.177896390 C26 C 0.484351820 0.543389710 -0.344986520 N1 N 0.499416420 0.512489190 -0.325912100 N2 N 0.762243350 0.834615540 -0.030449010 N3 N 1.226977090 0.948423390 0.306046180 N4 N 1.489812930 1.270554640 0.601523160 N5 N 0.645228610 0.549477880 0.050121510 N6 N 0.908057510 0.871603820 0.345584200 O1 O 1.418905680 1.067976140 0.434059470 O2 O 1.691359620 1.401901660 0.740339780 O3 O 0.574971790 0.489223200 0.062816990 O4 O 0.847393040 0.823132660 0.369073870 O5 O 0.635770580 0.769417380 -0.176514350 O6 O 0.363286140 0.435467760 -0.482817650 H1 H 0.690900030 0.548013090 -0.101939940 H2 H 0.530438640 0.454472390 -0.286853000 H3 H 1.011990660 1.044675440 0.254498170 H4 H 0.605907440 0.473598430 -0.092150740 H5 H 1.153001290 1.114374180 0.417543190 H6 H 0.907177440 0.680203370 0.040387410 H7 H 1.087470280 1.063811310 0.449206560 H8 H 1.388743720 1.270412100 0.581755740 H9 H 0.546799860 0.429018240 -0.059888860 H10 H 1.005571200 0.991303290 0.455848710 H11 H 1.589171990 1.391518870 0.712603810 H12 H 1.130378370 0.829219090 0.196838740 H13 H 0.400504050 0.391897600 -0.437124470 H14 H 0.859296880 0.954198120 0.078630250 #END data_TH5_02359 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 30.9849 _cell_length_b 30.9849 _cell_length_c 12.998 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.175847190 0.111664060 0.820445050 C2 C 0.301690510 0.067175700 0.728427450 C3 C 0.164698630 0.130870670 1.013560660 C4 C 0.176999800 0.156393510 1.097583980 C5 C 0.251713160 0.123081060 0.776318080 C6 C 0.209667340 0.187332240 1.086288500 C7 C 0.269023180 0.036237150 0.739718970 C8 C 0.230068710 0.192779520 0.990959030 C9 C 0.165148390 0.145845140 0.739569720 C10 C 0.227456890 0.048926120 0.769526990 C11 C 0.236305940 0.168922510 0.799539580 C12 C 0.217730250 0.167452030 0.908433580 C13 C 0.123216730 0.181826230 0.609570310 C14 C 0.185003060 0.136457990 0.919748970 C15 C 0.128024350 0.148212460 0.680771360 C16 C 0.218986970 0.092086540 0.787632540 C17 C 0.292827050 0.110837040 0.746929330 C18 C 0.193394450 0.210119100 0.658159500 C19 C 0.197875620 0.176839070 0.728250610 C20 C 0.155885220 0.212763260 0.598269100 C21 C 0.114190410 0.251301980 0.463750410 C22 C 0.078404160 0.217410900 0.476127780 C23 C 0.319007760 -0.022836150 0.690860160 C24 C 0.354795100 0.011055780 0.678499760 C25 C 0.202955570 0.209320250 1.269076520 C26 C 0.167171910 0.175425620 1.281452230 N1 N 0.157589250 0.152071390 1.193805800 N2 N 0.220871150 0.212003360 1.171926070 N3 N 0.086455870 0.185711500 0.548407200 N4 N 0.149740490 0.245640230 0.526512400 N5 N 0.279283670 -0.006828210 0.720520090 N6 N 0.342563630 0.053104220 0.698638030 O1 O 0.045637580 0.218596270 0.425957210 O2 O 0.111234300 0.280726450 0.403281610 O3 O 0.325381790 -0.060735950 0.675599670 O4 O 0.390985750 0.001391770 0.652953940 O5 O 0.214455230 0.231900630 1.339626990 O6 O 0.148861890 0.169764060 1.362316120 H1 H 0.150446340 0.087606330 0.829226030 H2 H 0.139372580 0.107013430 1.023122260 H3 H 0.255320420 0.216820480 0.983035170 H4 H 0.202399470 0.024718560 0.778050670 H5 H 0.261708940 0.192977780 0.790755680 H6 H 0.102542170 0.124429290 0.688921290 H7 H 0.318345270 0.134529680 0.737963100 H8 H 0.218490650 0.234232860 0.648811750 H9 H 0.256023780 -0.029539530 0.728352600 H10 H 0.366484840 0.075076500 0.690170540 H11 H 0.173052410 0.268220480 0.517493220 H12 H 0.062588190 0.163607270 0.555701150 H13 H 0.133950330 0.129856990 1.203145520 H14 H 0.244409160 0.234476220 1.164950390 #END data_TH5_02360 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 51.5673 _cell_length_b 21.6256 _cell_length_c 12.1266 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.720280850 0.815866320 0.820615310 C2 C 0.752010840 0.998153960 0.867097910 C3 C 0.718390500 0.743374410 0.991757760 C4 C 0.709055050 0.733355100 1.098794060 C5 C 0.717786020 0.923138920 0.883513690 C6 C 0.693263810 0.777767310 1.149597820 C7 C 0.767801780 0.953743230 0.816291000 C8 C 0.686792200 0.832245950 1.093419860 C9 C 0.695218520 0.828232120 0.757013250 C10 C 0.758456020 0.893667840 0.799116970 C11 C 0.691055970 0.898061420 0.914638260 C12 C 0.696090230 0.841764660 0.987802570 C13 C 0.663842370 0.817202980 0.611552300 C14 C 0.711909570 0.797271590 0.936906150 C15 C 0.687559790 0.800554700 0.659496160 C16 C 0.733605670 0.878647380 0.832617400 C17 C 0.726856730 0.982538280 0.900784050 C18 C 0.655962240 0.889429310 0.761147700 C19 C 0.679399030 0.872726330 0.807906270 C20 C 0.648051900 0.861618070 0.662351030 C21 C 0.614970160 0.852323080 0.514799750 C22 C 0.632268380 0.803669870 0.459149850 C23 C 0.803817250 1.028992960 0.796969680 C24 C 0.786519520 1.077642330 0.852636650 C25 C 0.689588840 0.713970410 1.318858700 C26 C 0.706889260 0.665320800 1.263208270 N1 N 0.715004540 0.679849210 1.157737980 N2 N 0.684415180 0.765881870 1.256152980 N3 N 0.655207180 0.790731800 0.513357120 N4 N 0.624619140 0.876772360 0.611759950 N5 N 0.792691860 0.971307480 0.784115900 N6 N 0.762101950 1.057338490 0.882526700 O1 O 0.626125480 0.778691820 0.374037780 O2 O 0.594413970 0.867870260 0.476060590 O3 O 0.825581690 1.040676390 0.766791810 O4 O 0.793873820 1.129854560 0.868848810 O5 O 0.681181850 0.707026390 1.410941720 O6 O 0.712898070 0.617847820 1.308931090 H1 H 0.732559990 0.781333880 0.781110110 H2 H 0.730600820 0.708699420 0.953173860 H3 H 0.674555470 0.866331550 1.133493930 H4 H 0.770837930 0.859634110 0.759714710 H5 H 0.678778290 0.932597370 0.954141950 H6 H 0.699638990 0.766121550 0.619502450 H7 H 0.714790010 1.017263950 0.940034420 H8 H 0.643594520 0.923761260 0.799801000 H9 H 0.804321020 0.939734280 0.747313520 H10 H 0.750925200 1.089904720 0.919111180 H11 H 0.613007800 0.908770420 0.647481620 H12 H 0.666403070 0.758588230 0.475704950 H13 H 0.726392290 0.647358120 1.122130180 H14 H 0.672993760 0.797529870 1.293915430 #END data_TH5_02361 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 12.374 _cell_length_b 21.8591 _cell_length_c 12.2419 _cell_angle_alpha 90.0 _cell_angle_beta 115.168 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.443044750 1.261692380 0.459426880 C2 C 0.762397890 1.217756710 0.417349190 C3 C 0.375750070 1.185590200 0.581982570 C4 C 0.403256660 1.155766710 0.691951690 C5 C 0.659906680 1.255003660 0.532647190 C6 C 0.513203320 1.166368640 0.790566870 C7 C 0.652452980 1.207156720 0.318732900 C8 C 0.595759560 1.206803560 0.779314930 C9 C 0.461627050 1.328771450 0.498342650 C10 C 0.545690940 1.220625620 0.327464350 C11 C 0.646525790 1.281313480 0.641934720 C12 C 0.567891830 1.236044320 0.670451850 C13 C 0.413757580 1.435690160 0.493387690 C14 C 0.457745430 1.225424170 0.571659180 C15 C 0.382914590 1.376475530 0.446574580 C16 C 0.549762810 1.244383170 0.433853810 C17 C 0.765701020 1.241838380 0.524803570 C18 C 0.602925260 1.397692390 0.643897000 C19 C 0.571774420 1.339393340 0.597133430 C20 C 0.523707020 1.446293300 0.591996980 C21 C 0.479504840 1.556995980 0.591513610 C22 C 0.359061770 1.545381060 0.483488580 C23 C 0.752954270 1.168279750 0.195260750 C24 C 0.873396170 1.179886480 0.303296230 C25 C 0.462197590 1.095049200 0.919166120 C26 C 0.341759110 1.083431520 0.811133900 N1 N 0.323835540 1.115175430 0.707195730 N2 N 0.536817600 1.135711690 0.898226300 N3 N 0.337713290 1.485380480 0.444603180 N4 N 0.550704110 1.505920640 0.635621450 N5 N 0.653388470 1.183151060 0.213621870 N6 N 0.866366430 1.203689650 0.404650830 O1 O 0.288474250 1.586046050 0.436344290 O2 O 0.509250120 1.607335240 0.634379080 O3 O 0.746448000 1.147608110 0.101212580 O4 O 0.967232800 1.168877710 0.299260690 O5 O 0.489154610 1.070217780 1.015315690 O6 O 0.268379300 1.048916170 0.817274100 H1 H 0.357554730 1.253448970 0.382744430 H2 H 0.290386960 1.177064050 0.506198470 H3 H 0.680619330 1.214688590 0.856206610 H4 H 0.461053760 1.212246490 0.250594790 H5 H 0.732020410 1.289555690 0.718611700 H6 H 0.297580740 1.368759700 0.370216820 H7 H 0.851283830 1.249874930 0.600610950 H8 H 0.687818320 1.406392570 0.720207090 H9 H 0.574672140 1.175252660 0.141643300 H10 H 0.946439800 1.211096280 0.475104900 H11 H 0.629781860 1.514285780 0.706800890 H12 H 0.258001060 1.478432930 0.373354890 H13 H 0.244085320 1.107050530 0.636774020 H14 H 0.615852960 1.142903680 0.970235720 #END data_TH5_02362 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.0069 _cell_length_b 24.2603 _cell_length_c 12.2385 _cell_angle_alpha 90.0 _cell_angle_beta 117.1826 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.880860720 0.963419810 0.794329780 C2 C 0.877804120 0.786725900 0.760158190 C3 C 0.924545770 1.020988730 0.645784110 C4 C 0.900338750 1.034913530 0.524289050 C5 C 0.804807640 0.876472890 0.693963980 C6 C 0.817079490 1.010793210 0.426798460 C7 C 0.961061300 0.810845330 0.857650760 C8 C 0.757942240 0.972721700 0.450700840 C9 C 0.782565450 0.975535650 0.798663790 C10 C 0.965967270 0.868182730 0.873115180 C11 C 0.726771710 0.918779190 0.613902950 C12 C 0.782370050 0.959210210 0.570886050 C13 C 0.674943930 1.013691960 0.876688240 C14 C 0.865778620 0.983374990 0.668552920 C15 C 0.770845300 1.006514520 0.886094500 C16 C 0.888216320 0.900636160 0.791630920 C17 C 0.799361060 0.819917330 0.678025250 C18 C 0.604242210 0.958244540 0.691022210 C19 C 0.699155590 0.951370110 0.700999590 C20 C 0.591685440 0.989568730 0.779203300 C21 C 0.476855240 1.027775150 0.855057440 C22 C 0.568061840 1.054199450 0.961850470 C23 C 1.040191440 0.719463290 0.930461830 C24 C 0.948989470 0.693041370 0.823654420 C25 C 0.848824620 1.062776700 0.273530680 C26 C 0.940036660 1.089196230 0.380327800 N1 N 0.957065710 1.072572000 0.496257420 N2 N 0.795782590 1.025847140 0.307404530 N3 N 0.658972240 1.044514630 0.962303100 N4 N 0.497688500 0.997782440 0.773462510 N5 N 1.037355690 0.776250520 0.937130100 N6 N 0.876071610 0.729527560 0.748280680 O1 O 0.560279420 1.081456280 1.039581400 O2 O 0.393086270 1.033025790 0.843806230 O3 O 1.109209930 0.692261010 1.003105930 O4 O 0.942030650 0.643827060 0.807305280 O5 O 0.825594010 1.073699400 0.167676200 O6 O 0.992804260 1.122125780 0.363449660 H1 H 0.945601030 0.982173850 0.870137580 H2 H 0.989154730 1.039899060 0.720588610 H3 H 0.693651610 0.954286760 0.374568430 H4 H 1.030755320 0.886440450 0.948887520 H5 H 0.662034290 0.900021100 0.538098670 H6 H 0.834801480 1.025364310 0.961918250 H7 H 0.735244540 0.800832200 0.602862880 H8 H 0.539296170 0.939745480 0.615918630 H9 H 1.097959120 0.793073860 1.007973720 H10 H 0.816432130 0.711516730 0.678312470 H11 H 0.436851090 0.980617580 0.703579820 H12 H 0.718384180 1.062184380 1.033223090 H13 H 1.017428280 1.090325460 0.565702090 H14 H 0.735890470 1.008769780 0.236046700 #END data_TH5_02363 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 19.2672 _cell_length_b 19.2672 _cell_length_c 19.2672 _cell_angle_alpha 110.5496 _cell_angle_beta 110.5496 _cell_angle_gamma 110.5496 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.727485230 0.261476060 0.276300480 C2 C 0.568728970 0.120284380 -0.006783350 C3 C 0.884702620 0.398698170 0.356662440 C4 C 0.936598820 0.482373850 0.374126330 C5 C 0.632867240 0.242424140 0.138162730 C6 C 0.896585210 0.519123350 0.336774170 C7 C 0.608739250 0.083532980 0.030567640 C8 C 0.804634030 0.472234580 0.281917070 C9 C 0.664555590 0.272745430 0.303314210 C10 C 0.661127170 0.126708730 0.122367150 C11 C 0.653430580 0.329487920 0.207171080 C12 C 0.753910480 0.389687510 0.265024070 C13 C 0.586013460 0.265364160 0.376498610 C14 C 0.793996360 0.352872370 0.302445200 C15 C 0.645628200 0.250710990 0.358275750 C16 C 0.672951690 0.205607580 0.175581440 C17 C 0.581061240 0.200250550 0.047624200 C18 C 0.565551970 0.324238360 0.283526250 C19 C 0.624466780 0.309558360 0.265892110 C20 C 0.545994960 0.302107710 0.339142070 C21 C 0.463171680 0.296228610 0.412837600 C22 C 0.507007840 0.255974680 0.453757540 C23 C 0.544483000 -0.044096960 -0.117092520 C24 C 0.500659270 -0.003832640 -0.158009770 C25 C 1.041705650 0.654319340 0.408892140 C26 C 1.085539280 0.614058520 0.449804300 N1 N 1.028274690 0.531342810 0.428285920 N2 N 0.950763580 0.602531300 0.355928770 N3 N 0.564628000 0.244356460 0.431436780 N4 N 0.487103600 0.315531180 0.359068680 N5 N 0.594676510 0.003883090 -0.026055300 N6 N 0.517164940 0.075071320 -0.098409150 O1 O 0.491853960 0.236051510 0.501966560 O2 O 0.411509850 0.309855740 0.426968290 O3 O 0.535408660 -0.112850740 -0.161754670 O4 O 0.455083240 -0.039035300 -0.236760870 O5 O 1.084158020 0.726180160 0.422343920 O6 O 1.164511580 0.652372710 0.497334260 H1 H 0.758596790 0.232898460 0.305342570 H2 H 0.916333730 0.370847290 0.385909300 H3 H 0.774316630 0.501278370 0.253331560 H4 H 0.691806450 0.097697940 0.150613050 H5 H 0.622315590 0.358059730 0.178122520 H6 H 0.676245500 0.222233250 0.387530890 H7 H 0.549789690 0.228135500 0.018042100 H8 H 0.534210880 0.352646540 0.254944020 H9 H 0.623141490 -0.023466410 -0.000042040 H10 H 0.487850110 0.100805040 -0.126340110 H11 H 0.457687680 0.342019800 0.332581110 H12 H 0.593001330 0.217767400 0.458893120 H13 H 1.058115920 0.505657370 0.455723590 H14 H 0.922815250 0.629927060 0.329429000 #END data_TH5_02364 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.5534 _cell_length_b 14.2991 _cell_length_c 21.0229 _cell_angle_alpha 90.0 _cell_angle_beta 95.9634 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.267426410 0.649023110 0.265121830 C2 C 0.398448490 0.765481490 0.238382210 C3 C 0.265627350 0.481109750 0.312584460 C4 C 0.279040990 0.420996760 0.363728160 C5 C 0.339745200 0.722601880 0.304001490 C6 C 0.305641170 0.454988080 0.417897960 C7 C 0.371848220 0.731493800 0.184212240 C8 C 0.318856660 0.549126970 0.420979830 C9 C 0.244231290 0.727881430 0.298590230 C10 C 0.328921860 0.692842120 0.190160750 C11 C 0.316656220 0.711932110 0.365374320 C12 C 0.305470340 0.607973710 0.370287710 C13 C 0.185345700 0.837996000 0.316526570 C14 C 0.278821310 0.573921340 0.316020540 C15 C 0.201736220 0.765472690 0.280395100 C16 C 0.313097220 0.688550590 0.249733930 C17 C 0.382151100 0.760856570 0.298559560 C18 C 0.254965250 0.833498140 0.388786060 C19 C 0.270880100 0.761937040 0.352856750 C20 C 0.211946780 0.871992160 0.370693620 C21 C 0.152492530 0.987077640 0.391721120 C22 C 0.123352880 0.949838560 0.332382110 C23 C 0.431109520 0.774121820 0.114035340 C24 C 0.460251300 0.811346690 0.173378120 C25 C 0.307124020 0.298940810 0.469600880 C26 C 0.277987570 0.261703000 0.410257670 N1 N 0.266681250 0.326866280 0.362709200 N2 N 0.318210040 0.392711090 0.467643030 N3 N 0.142762750 0.878347990 0.300290520 N4 N 0.194293900 0.944206010 0.405218870 N5 N 0.389410130 0.737506630 0.125305830 N6 N 0.440936680 0.803352850 0.230239240 O1 O 0.086141240 0.981180810 0.315277970 O2 O 0.139554080 1.049432320 0.424059090 O3 O 0.443961720 0.776897440 0.061404890 O4 O 0.497384510 0.845124700 0.170189110 O5 O 0.319360250 0.249342810 0.514594970 O6 O 0.265953050 0.181078540 0.405807920 H1 H 0.246743360 0.622594210 0.222999930 H2 H 0.245035690 0.454093580 0.270871550 H3 H 0.339449680 0.574734590 0.463132010 H4 H 0.308601480 0.666726550 0.147925290 H5 H 0.337341740 0.738363590 0.407493200 H6 H 0.180872840 0.739662720 0.238546150 H7 H 0.403012540 0.787368570 0.340190630 H8 H 0.275286610 0.860322530 0.430799090 H9 H 0.370588800 0.713250710 0.085753410 H10 H 0.460534550 0.828177560 0.268924180 H11 H 0.213111980 0.969482510 0.444455140 H12 H 0.123164240 0.854532590 0.261290450 H13 H 0.247479570 0.301302910 0.323903300 H14 H 0.337421500 0.416241470 0.507076000 #END data_TH5_02365 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 29.9429 _cell_length_b 7.7326 _cell_length_c 14.8293 _cell_angle_alpha 90.0 _cell_angle_beta 122.0573 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.064157320 1.050929190 0.779665000 C2 C -0.023536760 1.513258400 0.625316150 C3 C 0.144062930 0.977621970 0.762123120 C4 C 0.193123740 1.028446240 0.780389340 C5 C 0.051605760 1.364470240 0.767137380 C6 C 0.215151030 1.187157550 0.829801460 C7 C -0.045565130 1.354549120 0.575905650 C8 C 0.188139850 1.295212560 0.860995950 C9 C 0.073313060 1.064354690 0.891119570 C10 C -0.018711290 1.200012000 0.622660390 C11 C 0.104922960 1.344660170 0.871112040 C12 C 0.139737050 1.244054120 0.842661620 C13 C 0.072990540 0.972362540 1.045728050 C14 C 0.117670460 1.085054320 0.793162130 C15 C 0.062139300 0.939382560 0.943060060 C16 C 0.029538280 1.205474100 0.717636460 C17 C 0.025368880 1.517603880 0.721536350 C18 C 0.106210940 1.256973600 1.041931570 C19 C 0.095378380 1.223355380 0.940620120 C20 C 0.095014280 1.131077290 1.095137770 C21 C 0.095718320 1.043675630 1.256819570 C22 C 0.071590490 0.869812840 1.202691810 C23 C -0.124057470 1.500487310 0.427417870 C24 C -0.099923700 1.674350730 0.481540790 C25 C 0.293950230 1.136258250 0.818918910 C26 C 0.269818140 0.962402270 0.764782110 N1 N 0.221366310 0.925072740 0.750672670 N2 N 0.264035950 1.232518980 0.846388790 N3 N 0.062495790 0.850887250 1.101598810 N4 N 0.105157270 1.158344520 1.197311120 N5 N -0.094294860 1.356328340 0.480266680 N6 N -0.051625260 1.663768160 0.575985960 O1 O 0.061394530 0.758174800 1.245931400 O2 O 0.105632080 1.076871960 1.345160260 O3 O -0.166090050 1.491448450 0.344540450 O4 O -0.121846530 1.810163250 0.443748310 O5 O 0.336099140 1.184558600 0.835975940 O6 O 0.291859210 0.865864670 0.736725830 H1 H 0.047028190 0.927521580 0.741242460 H2 H 0.127359470 0.854498970 0.723817030 H3 H 0.205538390 1.417811940 0.899185100 H4 H -0.036108990 1.077839640 0.583755990 H5 H 0.122048550 1.468074360 0.909528660 H6 H 0.045088890 0.816095660 0.905523010 H7 H 0.042073990 1.641148850 0.759134690 H8 H 0.123257420 1.379413380 1.080890820 H9 H -0.110700520 1.242703460 0.443649980 H10 H -0.036213610 1.779362850 0.610728070 H11 H 0.121061490 1.272343780 1.234018300 H12 H 0.046585740 0.735668440 1.066939590 H13 H 0.205956040 0.810098210 0.714891020 H14 H 0.280442240 1.346755480 0.881982300 #END data_TH5_02366 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 41.6646 _cell_length_b 41.6646 _cell_length_c 7.4354 _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 0.141440260 0.126417920 -0.124620170 C2 C 0.209817650 0.197352400 0.049899620 C3 C 0.146452570 0.069013020 0.010555040 C4 C 0.146351420 0.049646800 0.164627890 C5 C 0.162582180 0.165051390 0.092784820 C6 C 0.141787610 0.063476000 0.334585930 C7 C 0.214381020 0.183524350 -0.120059650 C8 C 0.137321200 0.096685900 0.350649240 C9 C 0.109326420 0.143896780 -0.107586160 C10 C 0.192850100 0.160308560 -0.183583040 C11 C 0.132994230 0.152012210 0.189923640 C12 C 0.137456290 0.115623030 0.197890160 C13 C 0.057773120 0.163747500 -0.201587010 C14 C 0.142027690 0.101768740 0.027624590 C15 C 0.086050290 0.146821950 -0.239175430 C16 C 0.167154180 0.151197720 -0.077479790 C17 C 0.183718030 0.187980320 0.156519400 C18 C 0.076919080 0.174497700 0.100906650 C19 C 0.104754700 0.157752100 0.062676960 C20 C 0.053210060 0.177578660 -0.031634370 C21 C -0.000144290 0.198684130 -0.120565930 C22 C 0.004854870 0.183533680 -0.306743860 C23 C 0.263280220 0.216177790 -0.172236380 C24 C 0.258282850 0.231323960 0.013956850 C25 C 0.146040510 0.010398220 0.483764940 C26 C 0.151042550 -0.004750780 0.297583460 N1 N 0.150706080 0.016512770 0.154959450 N2 N 0.141865980 0.043301670 0.484191680 N3 N 0.033556030 0.167409090 -0.329360040 N4 N 0.024717300 0.194203160 -0.000138070 N5 N 0.240667510 0.193565870 -0.221543550 N6 N 0.231826090 0.220354720 0.107683130 O1 O -0.015003440 0.185666280 -0.424370450 O2 O -0.024169740 0.213433730 -0.083076120 O3 O 0.285460810 0.223626920 -0.268001600 O4 O 0.276302110 0.251388790 0.073323640 O5 O 0.145811960 -0.005479110 0.619575580 O6 O 0.154984660 -0.033248900 0.278280990 H1 H 0.144989300 0.115665470 -0.256776350 H2 H 0.150004320 0.058067670 -0.120381020 H3 H 0.133808940 0.107151010 0.482845600 H4 H 0.196600910 0.149752160 -0.315345010 H5 H 0.129447160 0.162766280 0.322077320 H6 H 0.089345300 0.136206450 -0.371171050 H7 H 0.180402320 0.198834800 0.287886840 H8 H 0.073149730 0.185296270 0.232034580 H9 H 0.244274570 0.183795010 -0.344563500 H10 H 0.228843530 0.230553330 0.230136790 H11 H 0.021079710 0.204321300 0.121969190 H12 H 0.036510590 0.157554700 -0.452716950 H13 H 0.154035330 0.006181320 0.033137200 H14 H 0.138600180 0.052942350 0.607832330 #END data_TH5_02367 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.0658 _cell_length_b 18.4328 _cell_length_c 11.2977 _cell_angle_alpha 90.0 _cell_angle_beta 120.0825 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.196662240 0.889548530 0.923533390 C2 C 0.201612420 1.117328620 1.011487290 C3 C 0.130256550 0.851779840 0.668231680 C4 C 0.132785510 0.857109880 0.546584620 C5 C 0.254790970 1.012193330 0.951672690 C6 C 0.195352570 0.899934210 0.541787950 C7 C 0.139047630 1.074504840 1.016289040 C8 C 0.255454240 0.937474940 0.658631800 C9 C 0.287730900 0.864870050 1.024938190 C10 C 0.134515450 1.000037750 0.988530310 C11 C 0.312456010 0.968805050 0.914657050 C12 C 0.252495800 0.931915420 0.778269100 C13 C 0.397995700 0.791706130 1.201668600 C14 C 0.189816700 0.889012500 0.783075160 C15 C 0.311108470 0.807182810 1.114950360 C16 C 0.192111850 0.969292290 0.956479770 C17 C 0.259714510 1.085731940 0.978924610 C18 C 0.436307620 0.892879390 1.105364490 C19 C 0.350411640 0.907773270 1.020137060 C20 C 0.460563100 0.834533010 1.196879570 C21 C 0.577147910 0.761117650 1.378811050 C22 C 0.508608040 0.714204250 1.384060660 C23 C 0.081315810 1.180869590 1.078199710 C24 C 0.149849020 1.227783340 1.072927180 C25 C 0.139478070 0.869071280 0.297782520 C26 C 0.070934020 0.822163500 0.303034290 N1 N 0.074275730 0.820719660 0.427920640 N2 N 0.195475340 0.903677050 0.418627340 N3 N 0.425023680 0.734212680 1.294270410 N4 N 0.546226110 0.817176670 1.284996800 N5 N 0.082571710 1.108211860 1.049117370 N6 N 0.203772670 1.191166060 1.039827690 O1 O 0.526965220 0.663505390 1.461469710 O2 O 0.652605440 0.749494880 1.451829020 O3 O 0.030169100 1.206088690 1.105881810 O4 O 0.155792620 1.292088930 1.096199830 O5 O 0.143711920 0.875040360 0.194925400 O6 O 0.018055790 0.789057860 0.204548760 H1 H 0.148011950 0.856250740 0.927265850 H2 H 0.081562000 0.818480420 0.670857560 H3 H 0.303623600 0.970479490 0.653828190 H4 H 0.085836590 0.967372320 0.992518330 H5 H 0.361104350 1.002107450 0.910928310 H6 H 0.263181760 0.773693090 1.119471250 H7 H 0.307904390 1.119366580 0.975489270 H8 H 0.485248920 0.925695930 1.102472110 H9 H 0.037042390 1.077982520 1.052986760 H10 H 0.248600080 1.222786390 1.036751290 H11 H 0.592138740 0.847615930 1.282705480 H12 H 0.380572160 0.702804180 1.298907280 H13 H 0.028707640 0.789592010 0.429811140 H14 H 0.240276200 0.934391920 0.413592840 #END data_TH5_02368 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.1123 _cell_length_b 28.0322 _cell_length_c 21.6023 _cell_angle_alpha 90.0 _cell_angle_beta 145.2738 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.299243010 0.346564880 0.758438070 C2 C 0.512740230 0.474376670 0.862989890 C3 C 0.343469710 0.306126310 0.895294760 C4 C 0.342530560 0.310066030 0.959309380 C5 C 0.341808350 0.432063620 0.797343310 C6 C 0.302224310 0.352632440 0.959628970 C7 C 0.553044170 0.431811250 0.862666960 C8 C 0.262818980 0.391303990 0.895937070 C9 C 0.159786500 0.360007930 0.646018840 C10 C 0.487049250 0.389150030 0.829407000 C11 C 0.224648500 0.425343650 0.759029660 C12 C 0.264050180 0.387111590 0.832999310 C13 C -0.049253540 0.352151380 0.453731560 C14 C 0.304426820 0.344467910 0.832677470 C15 C 0.076307610 0.334826790 0.550531370 C16 C 0.382186860 0.389420960 0.797022230 C17 C 0.406395770 0.474327620 0.830050980 C18 C -0.004343270 0.420005700 0.551166820 C19 C 0.119408140 0.402652280 0.646337580 C20 C -0.089557610 0.394719280 0.454048810 C21 C -0.306919350 0.388610360 0.255863680 C22 C -0.262766370 0.341979940 0.255515460 C23 C 0.731106830 0.473436690 0.930296360 C24 C 0.686962310 0.520065350 0.930659700 C25 C 0.339651820 0.319168690 1.090198730 C26 C 0.383815640 0.272540130 1.089855190 N1 N 0.380930160 0.272514410 1.023911290 N2 N 0.302853910 0.354971400 1.024532350 N3 N -0.137224020 0.328168670 0.355273390 N4 N -0.215297190 0.410630130 0.355887440 N5 N 0.659304030 0.433519720 0.896079890 N6 N 0.581223040 0.515975340 0.896696320 O1 O -0.333331920 0.319195620 0.173528040 O2 O -0.414276000 0.404669660 0.174170420 O3 O 0.822215680 0.472040570 0.958063470 O4 O 0.741302630 0.557515660 0.958742130 O5 O 0.337538260 0.323940800 1.144273340 O6 O 0.418509280 0.238465910 1.143652180 H1 H 0.330585110 0.313467130 0.758188940 H2 H 0.374842560 0.273016380 0.895627510 H3 H 0.231795980 0.424096520 0.896769690 H4 H 0.519039220 0.356394390 0.829463060 H5 H 0.193313410 0.458443350 0.759280910 H6 H 0.106545250 0.301838180 0.549400550 H7 H 0.375979970 0.507473710 0.830598840 H8 H -0.036504280 0.452922030 0.550527160 H9 H 0.689536060 0.403062280 0.896276340 H10 H 0.553250410 0.546993090 0.897366800 H11 H -0.245789870 0.441316310 0.354842700 H12 H -0.109501000 0.297378520 0.353768430 H13 H 0.410308180 0.241550110 1.024532670 H14 H 0.274005020 0.385481950 1.025606450 #END data_TH5_02369 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 21.3592 _cell_length_b 22.7855 _cell_length_c 25.9961 _cell_angle_alpha 90.0 _cell_angle_beta 14.9951 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.629432050 0.742925430 0.250828930 C2 C 1.016469830 0.881104480 -0.133729310 C3 C 0.180295860 0.725820190 0.581154630 C4 C 0.014937160 0.711942420 0.673382920 C5 C 0.846446760 0.784017140 0.004952970 C6 C 0.097317290 0.700908270 0.557926130 C7 C 0.934099020 0.892138340 -0.018279750 C8 C 0.345140730 0.703742110 0.350121230 C9 C 0.804702350 0.691127550 0.108877530 C10 C 0.807093750 0.848712220 0.109493090 C11 C 0.781896500 0.722504990 0.037149380 C12 C 0.507101310 0.717471980 0.260309830 C13 C 1.044506030 0.610638160 -0.050040370 C14 C 0.424572650 0.728524900 0.375975250 C15 C 0.882388240 0.656741150 0.087830700 C16 C 0.763921640 0.795071300 0.120615040 C17 C 0.971930220 0.826632120 -0.121535570 C18 C 1.047255700 0.634664890 -0.143217890 C19 C 0.887239440 0.680074500 -0.006794050 C20 C 1.126900130 0.599606250 -0.165507310 C21 C 1.377914630 0.516120270 -0.334701200 C22 C 1.287662160 0.528206600 -0.208217190 C23 C 1.105548260 0.992726390 -0.155861190 C24 C 1.195764190 0.980641040 -0.282319870 C25 C -0.321077890 0.683316420 0.859086430 C26 C -0.411323600 0.695408550 0.985565220 N1 N -0.233136730 0.708646080 0.879590720 N2 N -0.073557280 0.687272420 0.655936670 N3 N 1.128462680 0.574661210 -0.077130830 N4 N 1.288079490 0.553292230 -0.300813060 N5 N 0.982467720 0.946941610 -0.035140950 N6 N 1.142049600 0.925565840 -0.258795120 O1 O 1.352101480 0.498986900 -0.223124750 O2 O 1.517509580 0.476825050 -0.454957570 O3 O 1.140410810 1.039074690 -0.162286060 O4 O 1.305761580 1.016923020 -0.394082230 O5 O -0.457875310 0.671249130 0.933029710 O6 O -0.623310460 0.693421590 1.164883430 H1 H 0.565380860 0.751506250 0.340600910 H2 H 0.114639930 0.734283660 0.671899480 H3 H 0.407023280 0.695125340 0.262116540 H4 H 0.744105830 0.857701660 0.198229790 H5 H 0.845956940 0.713928330 -0.052629950 H6 H 0.819709790 0.664910590 0.176483700 H7 H 1.036488160 0.818537170 -0.211553070 H8 H 1.112144040 0.625755160 -0.233335150 H9 H 0.924119850 0.955550940 0.047304320 H10 H 1.202650330 0.918240320 -0.343078240 H11 H 1.349159200 0.544790350 -0.385241610 H12 H 1.070566150 0.582097140 0.005188480 H13 H -0.295345140 0.716513130 0.964938660 H14 H -0.016787700 0.679196390 0.574536310 #END data_TH5_02370 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 34.0914 _cell_length_b 20.164 _cell_length_c 17.2157 _cell_angle_alpha 90.0 _cell_angle_beta 32.0525 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.223922280 0.256349250 0.759060090 C2 C 0.117048930 0.406697240 0.800910230 C3 C 0.277427820 0.291788530 0.803317180 C4 C 0.263912020 0.318396330 0.899838590 C5 C 0.119816640 0.328787630 0.902034260 C6 C 0.192077350 0.337196290 1.041534210 C7 C 0.188881870 0.387896210 0.659215460 C8 C 0.133683950 0.329410050 1.086854860 C9 C 0.169037510 0.198755770 0.848590690 C10 C 0.226266610 0.339193610 0.639216390 C11 C 0.090976440 0.291143120 1.021297950 C12 C 0.147512450 0.303110840 0.990889540 C13 C 0.127296090 0.086753760 0.898909760 C14 C 0.219476740 0.284275650 0.848938780 C15 C 0.184265640 0.133828430 0.802681900 C16 C 0.191780120 0.309953640 0.760083510 C17 C 0.082521650 0.376815260 0.922760570 C18 C 0.040520910 0.171448030 1.086212710 C19 C 0.097072110 0.217589880 0.990541100 C20 C 0.055460480 0.105554070 1.040601460 C21 C 0.009074820 -0.009015040 1.099105580 C22 C 0.087767120 -0.029609460 0.943886580 C23 C 0.189384690 0.467313850 0.548346490 C24 C 0.110695980 0.487914360 0.703569720 C25 C 0.234522350 0.373265620 1.100616990 C26 C 0.313215510 0.352675860 0.945390780 N1 N 0.320324280 0.327030140 0.859397010 N2 N 0.181171280 0.363449410 1.133879670 N3 N 0.139648770 0.020673200 0.858177580 N4 N 0.000491750 0.057092960 1.132653980 N5 N 0.221092210 0.418928830 0.541185760 N6 N 0.081939910 0.455344770 0.815666990 O1 O 0.102807850 -0.085866260 0.900592990 O2 O -0.041440520 -0.048116740 1.185134290 O3 O 0.220951870 0.491889580 0.440699730 O4 O 0.076708930 0.529658610 0.725243940 O5 O 0.220686620 0.396383210 1.186869030 O6 O 0.364943330 0.358645650 0.902312950 H1 H 0.279778450 0.241731270 0.648880290 H2 H 0.333239830 0.277390360 0.693865130 H3 H 0.078281650 0.344121620 1.196775140 H4 H 0.281861350 0.325000160 0.529063290 H5 H 0.035119920 0.305764200 1.131473240 H6 H 0.239682480 0.118759200 0.693227900 H7 H 0.026900450 0.391726440 1.031982930 H8 H -0.015279830 0.185486250 1.196127990 H9 H 0.272945370 0.405865360 0.438194540 H10 H 0.030048890 0.469438360 0.917322280 H11 H -0.051658740 0.069925970 1.235309560 H12 H 0.191246300 0.006355540 0.756186160 H13 H 0.372495200 0.313689570 0.757403330 H14 H 0.129593020 0.377253970 1.236537590 #END data_TH5_02371 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.5758 _cell_length_b 29.2803 _cell_length_c 12.4487 _cell_angle_alpha 90.0 _cell_angle_beta 82.1407 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.581650120 0.632371250 0.198563510 C2 C 0.570887320 0.561407330 0.502475500 C3 C 0.505537010 0.587142600 0.036179930 C4 C 0.399499780 0.562706800 -0.005937260 C5 C 0.459128880 0.600560220 0.367248450 C6 C 0.267778720 0.556480210 0.056820170 C7 C 0.702608250 0.567635060 0.439721290 C8 C 0.241958730 0.574681650 0.161761290 C9 C 0.506968380 0.677397410 0.231393460 C10 C 0.712247740 0.590496190 0.340093890 C11 C 0.337872470 0.620847450 0.314711030 C12 C 0.347205010 0.598751920 0.202701300 C13 C 0.474795440 0.758827520 0.242048590 C14 C 0.479163220 0.604990550 0.139829570 C15 C 0.556885140 0.720880720 0.205291540 C16 C 0.591087380 0.606798290 0.304379330 C17 C 0.448662510 0.578034760 0.465672180 C18 C 0.293315200 0.708422100 0.330880630 C19 C 0.375011120 0.671159890 0.294267910 C20 C 0.343079220 0.752601440 0.304812150 C21 C 0.303744800 0.836244940 0.318721800 C22 C 0.448036530 0.843065370 0.249970280 C23 C 0.823975620 0.527577250 0.576185700 C24 C 0.679677100 0.520751180 0.644926870 C25 C 0.179513040 0.512591790 -0.090484040 C26 C 0.323812340 0.519409680 -0.159229070 N1 N 0.420556870 0.544004680 -0.109893530 N2 N 0.165396100 0.531942100 0.011676210 N3 N 0.520126190 0.803380000 0.218057610 N4 N 0.264974280 0.791319060 0.339643680 N5 N 0.821406140 0.550532180 0.479483440 N6 N 0.566246920 0.538471760 0.601051230 O1 O 0.494497940 0.880567530 0.225842370 O2 O 0.229985130 0.868064550 0.351854880 O3 O 0.931604920 0.513762640 0.605141640 O4 O 0.667085200 0.501244720 0.731146310 O5 O 0.085565540 0.491741130 -0.123896220 O6 O 0.350090840 0.504235270 -0.249911160 H1 H 0.684074360 0.637212940 0.149767630 H2 H 0.607135380 0.591769300 -0.013073430 H3 H 0.139627170 0.569666010 0.209671060 H4 H 0.814728470 0.595135360 0.292136570 H5 H 0.235453340 0.616004330 0.363513380 H6 H 0.658700510 0.726075290 0.156754420 H7 H 0.347210780 0.573035120 0.514876940 H8 H 0.191205720 0.703977220 0.379516770 H9 H 0.917266020 0.554772190 0.435063780 H10 H 0.471863990 0.533714330 0.647261060 H11 H 0.169641950 0.787362840 0.385033200 H12 H 0.615035140 0.808415840 0.172811070 H13 H 0.515156540 0.548214880 -0.156173010 H14 H 0.069750080 0.527163730 0.056029030 #END data_TH5_02372 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 9.6713 _cell_length_b 36.6545 _cell_length_c 17.4317 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.594417300 0.861601390 0.533147410 C2 C 0.686755830 0.952643840 0.385758370 C3 C 0.576000690 0.874296850 0.679696570 C4 C 0.509795860 0.893260620 0.739045750 C5 C 0.531673400 0.917128490 0.463613300 C6 C 0.402189700 0.917604800 0.722241970 C7 C 0.794360540 0.928299380 0.402559330 C8 C 0.360678910 0.923011490 0.646071460 C9 C 0.472371240 0.843265920 0.492919210 C10 C 0.770073840 0.898195350 0.450235470 C11 C 0.395269720 0.906655790 0.502047530 C12 C 0.426583030 0.904184780 0.587845450 C13 C 0.341818010 0.794313500 0.436349560 C14 C 0.534381810 0.879796040 0.604679770 C15 C 0.461456360 0.806823690 0.473278650 C16 C 0.639473230 0.892740460 0.480446250 C17 C 0.554746320 0.946910450 0.416613730 C18 C 0.246139480 0.855537210 0.439645760 C19 C 0.364572040 0.867654240 0.476082250 C20 C 0.234215830 0.818657810 0.419540750 C21 C 0.094603830 0.769338060 0.360452330 C22 C 0.212479530 0.742670170 0.378863190 C23 C 0.959245880 0.963764210 0.323080080 C24 C 0.841370730 0.990434890 0.304680690 C25 C 0.371839170 0.932631380 0.859955100 C26 C 0.489725110 0.905965420 0.878362320 N1 N 0.547706630 0.888729490 0.815623200 N2 N 0.339260700 0.935887950 0.783072390 N3 N 0.325540170 0.757867550 0.415311640 N4 N 0.117100820 0.805026520 0.382747850 N5 N 0.924020340 0.935061860 0.370619220 N6 N 0.715573000 0.982218510 0.338068000 O1 O 0.206054950 0.710716870 0.362461550 O2 O -0.010033570 0.759600790 0.328724920 O3 O 1.074306390 0.967775340 0.297587790 O4 O 0.858230100 1.016668480 0.263867230 O5 O 0.312346420 0.949472290 0.909480050 O6 O 0.528457100 0.900592730 0.943222300 H1 H 0.678090320 0.842672220 0.546211640 H2 H 0.659183470 0.855512890 0.693323200 H3 H 0.277269480 0.941918950 0.633682640 H4 H 0.854087320 0.879514410 0.462884690 H5 H 0.311603360 0.925586390 0.488979330 H6 H 0.544151790 0.787753030 0.486030160 H7 H 0.472160820 0.965918710 0.403246150 H8 H 0.162244020 0.874157120 0.426372550 H9 H 1.002749540 0.917716050 0.382233740 H10 H 0.638893400 1.000034110 0.325422600 H11 H 0.038529870 0.822281350 0.370238070 H12 H 0.402383130 0.739963670 0.427069820 H13 H 0.625264130 0.871243100 0.828647420 H14 H 0.261395810 0.953557820 0.771829370 #END data_TH5_02373 loop_ _symmetry_equiv_pos_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 14.2229 _cell_length_b 15.3367 _cell_length_c 15.1516 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.583243820 0.009653060 0.060963550 C2 C 0.723473090 0.118662480 -0.165385020 C3 C 0.495452710 0.116951830 0.165466360 C4 C 0.424740540 0.179808430 0.175395110 C5 C 0.584981400 0.071426180 -0.087817210 C6 C 0.369141840 0.203712300 0.102935230 C7 C 0.779072390 0.094756240 -0.092927520 C8 C 0.384199060 0.164786620 0.020470480 C9 C 0.528409790 -0.066944100 0.022008020 C10 C 0.737095240 0.058963410 -0.017512990 C11 C 0.480347390 0.053892430 -0.073139970 C12 C 0.454143040 0.102809490 0.011251690 C13 C 0.475016370 -0.215114550 0.007923190 C14 C 0.509840970 0.078861150 0.083842990 C15 C 0.529740530 -0.152353820 0.051260630 C16 C 0.640680740 0.047478620 -0.015227780 C17 C 0.625836320 0.106800280 -0.162507970 C18 C 0.418493910 -0.104525070 -0.093739270 C19 C 0.472712970 -0.042998180 -0.050585100 C20 C 0.419422760 -0.191212770 -0.064540250 C21 C 0.361776510 -0.342820440 -0.082443320 C22 C 0.422679560 -0.369004430 -0.003064710 C23 C 0.924432200 0.142309850 -0.169499790 C24 C 0.863523610 0.168506060 -0.248872150 C25 C 0.278838960 0.308904460 0.193907950 C26 C 0.339750340 0.282723650 0.273283290 N1 N 0.407315920 0.220214710 0.256186150 N2 N 0.299614610 0.266521180 0.115821630 N3 N 0.473793560 -0.302079420 0.034710200 N4 N 0.366103160 -0.255778510 -0.105664580 N5 N 0.875905570 0.107716890 -0.098668070 N6 N 0.768203500 0.154019310 -0.239030830 O1 O 0.425344140 -0.442985570 0.024033710 O2 O 0.313689720 -0.394984050 -0.121465830 O3 O 1.008730750 0.151494050 -0.169486160 O4 O 0.897075950 0.199524900 -0.314981330 O5 O 0.217291330 0.362792760 0.199828700 O6 O 0.328956640 0.314806240 0.345332490 H1 H 0.626477760 -0.008934450 0.117304780 H2 H 0.538098500 0.098910210 0.221980280 H3 H 0.340769190 0.183757080 -0.035199370 H4 H 0.780772880 0.040677810 0.038220800 H5 H 0.437119720 0.072481410 -0.129484940 H6 H 0.572530580 -0.171538670 0.107290780 H7 H 0.583434700 0.125520580 -0.218957690 H8 H 0.375213960 -0.086704730 -0.149899360 H9 H 0.916972340 0.090762330 -0.046859120 H10 H 0.728968110 0.171597860 -0.291867160 H11 H 0.325599920 -0.239499820 -0.158083170 H12 H 0.513591530 -0.320323140 0.086941420 H13 H 0.446911210 0.203631670 0.309115780 H14 H 0.258902910 0.284454900 0.064103360 #END data_TH5_02374 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 33.1357 _cell_length_b 13.4077 _cell_length_c 12.4614 _cell_angle_alpha 90.0 _cell_angle_beta 94.1766 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.397386900 0.699119650 0.317144780 C2 C 0.341173300 0.793785210 0.600808650 C3 C 0.456854530 0.572503520 0.342568760 C4 C 0.470093140 0.478075690 0.378135170 C5 C 0.352272500 0.674613300 0.461701690 C6 C 0.443022060 0.412013930 0.422372370 C7 C 0.368242950 0.859848420 0.556570450 C8 C 0.402684490 0.440312040 0.431092420 C9 C 0.361305280 0.672610590 0.238900000 C10 C 0.387402330 0.832854510 0.464266500 C11 C 0.347285760 0.576859030 0.399016200 C12 C 0.389871990 0.533650660 0.395795750 C13 C 0.319266100 0.675185010 0.073201100 C14 C 0.416991830 0.599831050 0.351476580 C15 C 0.354001540 0.706919860 0.134631410 C16 C 0.379391850 0.740794760 0.417384820 C17 C 0.333232780 0.700657000 0.552790020 C18 C 0.299829050 0.574737660 0.223153390 C19 C 0.334184280 0.606432200 0.283218030 C20 C 0.292193490 0.609129080 0.117439830 C21 C 0.247596520 0.608681990 -0.051290020 C22 C 0.277252670 0.681046250 -0.099750310 C23 C 0.358062100 0.985790100 0.697875610 C24 C 0.328410780 0.913415780 0.746343370 C25 C 0.496493930 0.283430900 0.451951620 C26 C 0.526150030 0.355802230 0.403499310 N1 N 0.509940290 0.446815440 0.371027140 N2 N 0.457500350 0.318845240 0.456722390 N3 N 0.310471100 0.707483690 -0.032264260 N4 N 0.258026570 0.579526320 0.053434480 N5 N 0.375239820 0.951701900 0.606984550 N6 N 0.322799630 0.823732500 0.692674360 O1 O 0.271723500 0.712310330 -0.190479250 O2 O 0.217364480 0.579645140 -0.101652480 O3 O 0.365672580 1.066644400 0.736896470 O4 O 0.311321790 0.933967760 0.825751370 O5 O 0.506755720 0.201502260 0.483505310 O6 O 0.561120470 0.334172750 0.394695700 H1 H 0.418436010 0.750489520 0.282748130 H2 H 0.478054590 0.623080920 0.308443830 H3 H 0.381973630 0.388613300 0.465461370 H4 H 0.408307120 0.884542290 0.430664400 H5 H 0.326235910 0.525494790 0.433418590 H6 H 0.374765310 0.758066620 0.099622760 H7 H 0.312225130 0.650067390 0.587673950 H8 H 0.278678160 0.523616400 0.256636870 H9 H 0.394712780 1.000198510 0.575956350 H10 H 0.303179100 0.776812000 0.725542240 H11 H 0.238198970 0.531838720 0.084280200 H12 H 0.329741110 0.755208270 -0.065306180 H13 H 0.529842820 0.493719780 0.339273660 H14 H 0.438304400 0.270333810 0.488847610 #END data_TH5_02375 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.5489 _cell_length_b 17.342 _cell_length_c 38.616 _cell_angle_alpha 67.1599 _cell_angle_beta 146.6426 _cell_angle_gamma 103.1082 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.271015360 0.460524510 0.340596730 C2 C 0.122079580 0.554901370 0.404171960 C3 C 0.646874320 0.311749500 0.419203260 C4 C 0.704808060 0.224181690 0.451083020 C5 C 0.018790050 0.464809670 0.356028000 C6 C 0.485613190 0.190233250 0.442137120 C7 C 0.341263920 0.588852200 0.413115820 C8 C 0.208261770 0.243817340 0.401303950 C9 C -0.076994200 0.475345120 0.266417270 C10 C 0.399000630 0.560432550 0.393322690 C11 C -0.134652640 0.397696410 0.324040570 C12 C 0.152954620 0.330169060 0.370029390 C13 C -0.512786800 0.525267030 0.146169860 C14 C 0.372542210 0.364178590 0.378990350 C15 C -0.183430520 0.517068910 0.211277200 C16 C 0.238376520 0.498820220 0.364989450 C17 C -0.039612820 0.492495300 0.375423920 C18 C -0.622056290 0.449146140 0.193374260 C19 C -0.296590120 0.441338200 0.257454460 C20 C -0.731987940 0.491324230 0.137222860 C21 C -1.191436340 0.541184470 0.012858670 C22 C -0.951313460 0.578370050 0.022659440 C23 C 0.457936180 0.683320220 0.463146630 C24 C 0.217847980 0.646122270 0.453354650 C25 C 0.817900610 0.044342590 0.516046590 C26 C 1.058034000 0.081533030 0.525850770 N1 N 0.977512500 0.168530340 0.492143460 N2 N 0.552907060 0.102767390 0.474815320 N3 N -0.632778080 0.566710540 0.088888250 N4 N -1.057406290 0.500960980 0.071556450 N5 N 0.496675670 0.650805700 0.441917620 N6 N 0.072064920 0.585044060 0.424586750 O1 O -1.036690080 0.615120410 -0.024434920 O2 O -1.476846020 0.546941940 -0.042399050 O3 O 0.601772460 0.737161040 0.487699890 O4 O 0.161690830 0.668964600 0.469757540 O5 O 0.859444010 -0.030717270 0.542672520 O6 O 1.299659530 0.037459280 0.560650540 H1 H 0.441452820 0.486923940 0.347552550 H2 H 0.818078820 0.337384530 0.426458420 H3 H 0.040117400 0.216892980 0.394712250 H4 H 0.569157700 0.587127130 0.400470170 H5 H -0.305087440 0.371301510 0.317086420 H6 H -0.015749940 0.543574380 0.217649600 H7 H -0.208822560 0.466631410 0.368719410 H8 H -0.793748060 0.423101700 0.185894830 H9 H 0.655627410 0.675921540 0.448691940 H10 H -0.085526590 0.561120350 0.418448280 H11 H -1.218583130 0.476777240 0.064298760 H12 H -0.477378070 0.591558470 0.094551710 H13 H 1.138030220 0.192119790 0.499089830 H14 H 0.396832230 0.077323830 0.468835630 #END data_TH5_02376 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.2273 _cell_length_b 14.5701 _cell_length_c 13.1078 _cell_angle_alpha 107.3173 _cell_angle_beta 40.8439 _cell_angle_gamma 85.9132 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.617861620 0.802345670 0.118163770 C2 C 0.374642630 0.758555090 0.559289340 C3 C 0.923723580 0.643880950 -0.219116560 C4 C 1.023826950 0.533991390 -0.359832820 C5 C 0.456570110 0.725708510 0.308882300 C6 C 0.944368650 0.466815510 -0.328875920 C7 C 0.454094170 0.825733610 0.528338450 C8 C 0.764725670 0.509457980 -0.157169030 C9 C 0.469731360 0.843189730 0.166097490 C10 C 0.535214470 0.842825220 0.386564950 C11 C 0.470805550 0.678022640 0.175458610 C12 C 0.666902530 0.618004110 -0.019047150 C13 C 0.274192400 0.961629530 0.225606270 C14 C 0.746503760 0.685301950 -0.050061330 C15 C 0.412527470 0.935497800 0.180115330 C16 C 0.536169140 0.793006290 0.277872150 C17 C 0.376221110 0.708396790 0.448503530 C18 C 0.253515010 0.801085280 0.242081430 C19 C 0.390124210 0.775894930 0.197117410 C20 C 0.194725380 0.894458780 0.256576060 C21 C -0.010534140 1.013391230 0.319343540 C22 C 0.076514430 1.086976070 0.285424010 C23 C 0.373328800 0.862755040 0.785032680 C24 C 0.286305620 0.789154510 0.818927750 C25 C 1.226520140 0.307695620 -0.646714390 C26 C 1.313566360 0.381282210 -0.680621240 N1 N 1.202885210 0.488135880 -0.532721300 N2 N 1.048965530 0.358006180 -0.472753620 N3 N 0.211493660 1.053688870 0.241504650 N4 N 0.057549720 0.923571040 0.301504760 N5 N 0.449399450 0.873972990 0.641875770 N6 N 0.295477730 0.743847180 0.701842570 O1 O 0.029579260 1.168064340 0.296610510 O2 O -0.129968610 1.033164660 0.358756090 O3 O 0.374645410 0.907387790 0.877530340 O4 O 0.215140050 0.772457740 0.939648830 O5 O 1.308339970 0.212654970 -0.764422150 O6 O 1.467911460 0.347546480 -0.826571690 H1 H 0.679642840 0.854581410 0.094097560 H2 H 0.986508240 0.695186880 -0.244508370 H3 H 0.704495530 0.456759260 -0.134631370 H4 H 0.596346460 0.894977010 0.363755150 H5 H 0.409019460 0.625789050 0.199536940 H6 H 0.473143830 0.988040960 0.156415180 H7 H 0.314331670 0.656548050 0.473622770 H8 H 0.191097360 0.749633960 0.266332050 H9 H 0.506224740 0.922705970 0.621187510 H10 H 0.237565690 0.695549080 0.725845100 H11 H -0.001126320 0.875847420 0.324254530 H12 H 0.267575230 1.102985000 0.219548280 H13 H 1.262108800 0.535638830 -0.557120260 H14 H 0.993428380 0.308491730 -0.452452320 #END data_TH5_02377 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 22.1517 _cell_length_b 22.1517 _cell_length_c 22.1517 _cell_angle_alpha 98.0233 _cell_angle_beta 98.0233 _cell_angle_gamma 98.0233 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.689743740 0.290035480 0.388576380 C2 C 0.497835540 0.278754680 0.407391070 C3 C 0.747848740 0.204427480 0.426292140 C4 C 0.751927830 0.141396970 0.420864710 C5 C 0.580213500 0.247043540 0.356837160 C6 C 0.708955740 0.098261400 0.377873060 C7 C 0.540806530 0.321891540 0.450381260 C8 C 0.661858630 0.118110980 0.340265360 C9 C 0.690031030 0.301302120 0.322082890 C10 C 0.603872910 0.327512080 0.446429460 C11 C 0.610213850 0.210204090 0.309011210 C12 C 0.658169130 0.180405910 0.345926190 C13 C 0.721633560 0.351797620 0.239625710 C14 C 0.701219670 0.223619570 0.388994690 C15 C 0.727187710 0.347905170 0.302702190 C16 C 0.623262440 0.290257280 0.399905870 C17 C 0.517883770 0.241192230 0.360401400 C18 C 0.641195190 0.261594600 0.216674920 C19 C 0.646979670 0.258090030 0.279013360 C20 C 0.678658790 0.308665100 0.196634290 C21 C 0.709227230 0.358690920 0.109627850 C22 C 0.756302680 0.405942080 0.156723340 C23 C 0.457902240 0.356607460 0.504495300 C24 C 0.410829050 0.309348090 0.457404040 C25 C 0.759202420 0.011487540 0.408725090 C26 C 0.806273740 0.058740550 0.455824250 N1 N 0.798004320 0.119590570 0.457327900 N2 N 0.714761120 0.036030790 0.374048210 N3 N 0.757947560 0.397844780 0.217632910 N4 N 0.674697210 0.314291880 0.134352340 N5 N 0.518803760 0.358296750 0.496352190 N6 N 0.435562700 0.274738840 0.413071350 O1 O 0.789379510 0.447133120 0.141261580 O2 O 0.703092860 0.360510080 0.054929770 O3 O 0.442431300 0.389783760 0.545604210 O4 O 0.356141170 0.303145930 0.459284390 O5 O 0.761177890 -0.043178320 0.402703810 O6 O 0.847462300 0.043442330 0.489047480 H1 H 0.723156450 0.323577510 0.422005590 H2 H 0.781348440 0.237440900 0.459717680 H3 H 0.628826770 0.084340690 0.307133220 H4 H 0.636757820 0.361049330 0.479942750 H5 H 0.576797400 0.176663810 0.275583970 H6 H 0.760600580 0.381527180 0.335602880 H7 H 0.484239190 0.207947320 0.327353260 H8 H 0.608072920 0.228438390 0.183015590 H9 H 0.549289070 0.389659000 0.527729510 H10 H 0.403987140 0.243796160 0.382361710 H11 H 0.643875550 0.283477630 0.102760080 H12 H 0.789187510 0.429329920 0.248132690 H13 H 0.829366510 0.150194400 0.488591580 H14 H 0.684065080 0.004335670 0.343215920 #END data_TH5_02378 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 24.2394 _cell_length_b 24.2394 _cell_length_c 20.7927 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.273589930 0.684633380 0.074773260 C2 C 0.428946350 0.682023320 -0.025534550 C3 C 0.250364030 0.772184100 0.141996090 C4 C 0.241718940 0.829338370 0.142766730 C5 C 0.334614250 0.711099150 -0.013650830 C6 C 0.245786180 0.859809640 0.085662040 C7 C 0.424879080 0.651550590 0.031568300 C8 C 0.258504390 0.833158830 0.027727540 C9 C 0.232506820 0.665918680 0.023441250 C10 C 0.375276470 0.650946040 0.066170020 C11 C 0.281117880 0.741026730 -0.030911650 C12 C 0.266975980 0.776736570 0.027399040 C13 C 0.159385370 0.611871160 -0.022900290 C14 C 0.262900270 0.746210070 0.084606740 C15 C 0.194221580 0.623887540 0.029023150 C16 C 0.330539890 0.680572470 0.043556080 C17 C 0.383415190 0.711923730 -0.048098820 C18 C 0.202363640 0.684856610 -0.085247460 C19 C 0.236582550 0.696443540 -0.033767810 C20 C 0.163454850 0.642339460 -0.080006530 C21 C 0.088270160 0.588059610 -0.130443600 C22 C 0.083813580 0.554681580 -0.067886980 C23 C 0.521921180 0.620143500 0.021983720 C24 C 0.526378390 0.653529740 -0.040567980 C25 C 0.224159670 0.946925010 0.142943070 C26 C 0.219708530 0.913545430 0.205499950 N1 N 0.228987990 0.857547990 0.199287000 N2 N 0.236867670 0.916575360 0.088667980 N3 N 0.120092270 0.569947980 -0.019808090 N4 N 0.127977020 0.628968380 -0.130432350 N5 N 0.471204780 0.622420860 0.052222710 N6 N 0.479082200 0.681446540 -0.058395990 O1 O 0.050833110 0.517762440 -0.061531090 O2 O 0.058996040 0.578954490 -0.176199780 O3 O 0.560212400 0.593862710 0.042953200 O4 O 0.568384870 0.655069510 -0.071707790 O5 O 0.217019280 0.996202810 0.141664520 O6 O 0.208865310 0.935014280 0.256341040 H1 H 0.270428350 0.660938770 0.119175610 H2 H 0.247116300 0.748978360 0.186468700 H3 H 0.261556360 0.857129890 -0.016209050 H4 H 0.372563160 0.627224410 0.110320260 H5 H 0.284283540 0.764719690 -0.075314790 H6 H 0.190734710 0.600052750 0.073016580 H7 H 0.386997770 0.735377180 -0.092359450 H8 H 0.205177930 0.708193020 -0.129667390 H9 H 0.468891070 0.600221170 0.093378240 H10 H 0.482643510 0.703261400 -0.099709860 H11 H 0.130429100 0.650613860 -0.171976490 H12 H 0.116671760 0.547584670 0.021121730 H13 H 0.225918790 0.836095820 0.240911590 H14 H 0.239666120 0.939131340 0.047817610 #END data_TH5_02379 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 34.8928 _cell_length_b 12.3108 _cell_length_c 21.1725 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.658836590 0.849959710 0.210481680 C2 C 0.553912720 0.666012580 0.213188510 C3 C 0.694824450 0.865818500 0.103200230 C4 C 0.693946290 0.899742520 0.040042890 C5 C 0.590420620 0.826640370 0.189428400 C6 C 0.660971330 0.949304420 0.015548040 C7 C 0.586886840 0.616451730 0.237685330 C8 C 0.628839740 0.964991000 0.054184250 C9 C 0.648081330 0.954392640 0.245283480 C10 C 0.621815650 0.672614430 0.237975920 C11 C 0.597808920 0.941683730 0.165149010 C12 C 0.629950120 0.931260780 0.116463460 C13 C 0.653583930 1.096893610 0.322486020 C14 C 0.662984980 0.881611300 0.141002930 C15 C 0.667299140 1.000256180 0.295805270 C16 C 0.623454610 0.776989180 0.213968050 C17 C 0.555831150 0.771790960 0.188956850 C18 C 0.601313210 1.099425480 0.246795810 C19 C 0.615045890 1.004042580 0.220746090 C20 C 0.620607620 1.146451900 0.297994500 C21 C 0.624738710 1.295662600 0.376420910 C22 C 0.660862050 1.241371480 0.403251770 C23 C 0.550796420 0.448568240 0.263336320 C24 C 0.514674790 0.502857180 0.236495320 C25 C 0.691338300 0.970283420 -0.089671030 C26 C 0.727460020 0.915982340 -0.062839110 N1 N 0.725240510 0.885755520 -0.000087630 N2 N 0.661363460 0.981761840 -0.047538120 N3 N 0.671864320 1.146504590 0.373444170 N4 N 0.607983360 1.242504090 0.326001840 N5 N 0.583656670 0.511127180 0.261299840 N6 N 0.519780690 0.607136480 0.213851440 O1 O 0.678264060 1.279389800 0.447296720 O2 O 0.612050060 1.378920970 0.398105540 O3 O 0.550290280 0.357614190 0.284633300 O4 O 0.484075840 0.457128120 0.235423120 O5 O 0.689476050 1.000561370 -0.143816930 O6 O 0.755690720 0.901009910 -0.094632110 H1 H 0.684476380 0.811420270 0.229529330 H2 H 0.720493630 0.827538800 0.121697800 H3 H 0.603456180 1.003438450 0.034757190 H4 H 0.647173300 0.633507450 0.257046590 H5 H 0.572167440 0.980216310 0.146102870 H6 H 0.692851910 0.962548390 0.315119940 H7 H 0.530136640 0.809418390 0.170105560 H8 H 0.575811020 1.138443780 0.228192690 H9 H 0.607226360 0.474276800 0.279149580 H10 H 0.495727590 0.641863300 0.196316490 H11 H 0.584207800 1.279239100 0.308825670 H12 H 0.695712630 1.111656610 0.391645180 H13 H 0.749256070 0.850070240 0.016929140 H14 H 0.637756410 1.017668500 -0.065897040 #END data_TH5_02380 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.4594 _cell_length_b 29.9841 _cell_length_c 10.9225 _cell_angle_alpha 90.0 _cell_angle_beta 115.8358 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.002486810 0.825477020 0.987325350 C2 C -0.396707320 0.802670390 0.638897160 C3 C 0.198881750 0.867513890 0.947571610 C4 C 0.239925540 0.906400730 0.902967460 C5 C -0.229833800 0.849462250 0.814904610 C6 C 0.145549020 0.942406730 0.854343120 C7 C -0.302334820 0.766664060 0.687523010 C8 C 0.010028910 0.939563040 0.850268160 C9 C -0.042354170 0.843901650 1.093249620 C10 C -0.170909190 0.772219210 0.800631020 C11 C -0.172179000 0.892113610 0.897334350 C12 C -0.029618830 0.901058620 0.894482430 C13 C -0.050633490 0.849294480 1.309410370 C14 C 0.064929370 0.864987880 0.943197260 C15 C 0.000737360 0.828570720 1.224729100 C16 C -0.135288990 0.813391180 0.863616600 C17 C -0.359758820 0.844270880 0.703327840 C18 C -0.188124330 0.900616370 1.127428010 C19 C -0.136905660 0.879971790 1.044536420 C20 C -0.145017360 0.885298340 1.260784240 C21 C -0.157955660 0.892545440 1.481323740 C22 C -0.054566170 0.853103720 1.534589970 C23 C -0.469942110 0.716743880 0.508391340 C24 C -0.573319570 0.756189010 0.455115100 C25 C 0.321499140 0.986774170 0.810561080 C26 C 0.424880760 0.947329530 0.863817090 N1 N 0.373654840 0.910683930 0.905191570 N2 N 0.190834610 0.980432250 0.810997280 N3 N -0.010596740 0.835164570 1.442732890 N4 N -0.193436890 0.904908410 1.348534700 N5 N -0.343476310 0.725886060 0.620296410 N6 N -0.526293650 0.795633980 0.526108980 O1 O -0.014986370 0.838955900 1.648800390 O2 O -0.204490410 0.911261790 1.551165050 O3 O -0.497953360 0.680408040 0.455670630 O4 O -0.687449590 0.752717570 0.357998660 O5 O 0.352931070 1.020811090 0.771220200 O6 O 0.542438550 0.948501880 0.868832740 H1 H 0.075868270 0.797478990 1.025133140 H2 H 0.272746620 0.839832450 0.985031120 H3 H -0.062222770 0.967625820 0.812440010 H4 H -0.098621370 0.744131200 0.837458910 H5 H -0.245568380 0.920109460 0.859519340 H6 H 0.073763170 0.800724430 1.263366430 H7 H -0.433586100 0.871927840 0.664878220 H8 H -0.261227320 0.928511570 1.090780330 H9 H -0.276433910 0.699574650 0.654249850 H10 H -0.595545310 0.821326730 0.489827980 H11 H -0.261643610 0.930944960 1.314855620 H12 H 0.057498330 0.809198340 1.479276980 H13 H 0.442959680 0.884954600 0.940018890 H14 H 0.123842420 1.006707300 0.775612910 #END data_TH5_02381 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 30.2022 _cell_length_b 30.2022 _cell_length_c 13.4022 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.123418540 -0.077284630 0.368744130 C2 C 0.065760090 0.035393540 0.516495320 C3 C 0.090208430 -0.100280620 0.197197380 C4 C 0.080839600 -0.088408610 0.098355400 C5 C 0.112420410 0.002286750 0.391633500 C6 C 0.092279600 -0.046220750 0.063181790 C7 C 0.054321190 -0.006793670 0.551671560 C8 C 0.113099060 -0.015860420 0.126814090 C9 C 0.173101200 -0.068043430 0.375073560 C10 C 0.072116970 -0.044623080 0.506333530 C11 C 0.144590500 0.000793460 0.303648880 C12 C 0.122222850 -0.027849000 0.224260400 C13 C 0.249690220 -0.082805960 0.411380950 C14 C 0.110762990 -0.070113440 0.259496980 C15 C 0.205350330 -0.096458790 0.410660090 C16 C 0.100960050 -0.039976800 0.426871590 C17 C 0.095007980 0.039797490 0.435944200 C18 C 0.228242130 -0.012038320 0.340287630 C19 C 0.184561970 -0.025778650 0.339839880 C20 C 0.261130160 -0.040617210 0.376214200 C21 C 0.340611210 -0.053861290 0.411981710 C22 C 0.328079030 -0.100076670 0.450508720 C23 C 0.005696730 0.025358120 0.682038010 C24 C 0.018224550 0.071573130 0.643497430 C25 C 0.061958490 -0.063099980 -0.104556950 C26 C 0.049423250 -0.109313940 -0.066023130 N1 N 0.060170690 -0.117547960 0.032469860 N2 N 0.082330650 -0.035824210 -0.035666190 N3 N 0.283481630 -0.110141570 0.446437890 N4 N 0.305642200 -0.028414900 0.378318080 N5 N 0.025110180 -0.009615020 0.631975690 N6 N 0.047271860 0.072107270 0.563840480 O1 O 0.355452620 -0.125627270 0.482023550 O2 O 0.378426140 -0.040912580 0.411382910 O3 O -0.019369790 0.020214150 0.751237180 O4 O 0.003591170 0.104931900 0.680579140 O5 O 0.054423480 -0.051645360 -0.189169200 O6 O 0.031440530 -0.136360320 -0.118528420 H1 H 0.114523010 -0.110088260 0.396096660 H2 H 0.081216170 -0.133023350 0.223682990 H3 H 0.121816070 0.016713270 0.098844230 H4 H 0.063045850 -0.077128080 0.534136840 H5 H 0.153484220 0.033598580 0.276302410 H6 H 0.196847100 -0.129185690 0.438050360 H7 H 0.103649550 0.072608020 0.409292050 H8 H 0.237450240 0.020552580 0.313233360 H9 H 0.016542650 -0.039860570 0.658206620 H10 H 0.055222820 0.102791280 0.539261630 H11 H 0.314411340 0.001952110 0.353159350 H12 H 0.275727580 -0.140704310 0.472080820 H13 H 0.051704990 -0.148132250 0.056806260 H14 H 0.090391750 -0.005480170 -0.062134220 #END data_TH5_02382 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.1925 _cell_length_b 25.2592 _cell_length_c 11.6901 _cell_angle_alpha 90.0 _cell_angle_beta 115.7745 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.485150680 0.341260700 0.729465150 C2 C 0.193824890 0.418221120 0.415378640 C3 C 0.634463370 0.282873180 0.678907540 C4 C 0.719450610 0.279948090 0.628252290 C5 C 0.403405610 0.410520110 0.568020100 C6 C 0.748136740 0.325336080 0.577734240 C7 C 0.165137040 0.372834720 0.465898260 C8 C 0.691863000 0.373696090 0.577815080 C9 C 0.537968070 0.385766240 0.826836600 C10 C 0.256442680 0.346212100 0.568173160 C11 C 0.538238960 0.425261240 0.635969620 C12 C 0.608084690 0.376230790 0.627993480 C13 C 0.607397860 0.428930470 1.029760060 C14 C 0.579348560 0.330760970 0.678605180 C15 C 0.558046210 0.384468270 0.952700310 C16 C 0.374666790 0.365050910 0.618629270 C17 C 0.313848930 0.437035170 0.467080390 C18 C 0.615435850 0.475293070 0.851610960 C19 C 0.566702140 0.431237240 0.776226630 C20 C 0.636076240 0.474319770 0.979240940 C21 C 0.708997280 0.520933860 1.186046090 C22 C 0.677577230 0.471212490 1.241386390 C23 C -0.052243640 0.378655420 0.310940330 C24 C -0.020814790 0.428372330 0.255589620 C25 C 0.893866120 0.275079870 0.523432460 C26 C 0.862434150 0.225358160 0.578763920 N1 N 0.777615370 0.232679600 0.626190300 N2 N 0.833183110 0.320601820 0.528327830 N3 N 0.629443760 0.429709490 1.157202700 N4 N 0.684993680 0.517636140 1.059337950 N5 N 0.044555360 0.355526320 0.411504550 N6 N 0.100125230 0.443448430 0.313648560 O1 O 0.694029830 0.468855310 1.350827330 O2 O 0.751646020 0.559996300 1.249388070 O3 O -0.154532290 0.361246940 0.269027940 O4 O -0.096915830 0.452380580 0.167553260 O5 O 0.966542250 0.274143140 0.478923990 O6 O 0.908913820 0.182995220 0.580342320 H1 H 0.462842100 0.305968830 0.768745720 H2 H 0.612904920 0.247504400 0.717785990 H3 H 0.714712680 0.408596610 0.538474610 H4 H 0.233270340 0.311112520 0.606574730 H5 H 0.560538010 0.460553690 0.596682870 H6 H 0.536165460 0.349530450 0.992742080 H7 H 0.335089680 0.472206480 0.427272410 H8 H 0.637953720 0.510628160 0.813437150 H9 H 0.022451220 0.322803760 0.446980090 H10 H 0.119457170 0.476273810 0.276154490 H11 H 0.706168990 0.550698280 1.024203600 H12 H 0.609185520 0.397219570 1.195026890 H13 H 0.757814890 0.199564720 0.662319850 H14 H 0.854824560 0.353040010 0.491509230 #END data_TH5_02383 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 21.1862 _cell_length_b 18.3793 _cell_length_c 7.2267 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.728483960 0.783719680 0.729456690 C2 C 0.628215640 0.912165720 1.131678930 C3 C 0.851237380 0.788741320 0.735987880 C4 C 0.906887730 0.776900880 0.836347500 C5 C 0.688779560 0.807298690 1.041479840 C6 C 0.903898450 0.750398300 1.018027280 C7 C 0.631202610 0.938667340 0.949999990 C8 C 0.845255820 0.735710660 1.099539090 C9 C 0.696314640 0.709457110 0.742745030 C10 C 0.663239010 0.899068240 0.813498500 C11 C 0.722951000 0.734671570 1.065695290 C12 C 0.790562960 0.747554020 0.999504670 C13 C 0.643510370 0.601791930 0.633874460 C14 C 0.793557710 0.774103110 0.817495160 C15 C 0.671632490 0.669333260 0.597920660 C16 C 0.691773350 0.833848930 0.859473360 C17 C 0.657260530 0.846035410 1.177054020 C18 C 0.665644130 0.616303700 0.961467100 C19 C 0.693317670 0.682907410 0.924754090 C20 C 0.640516890 0.575291270 0.815554440 C21 C 0.585954810 0.463070000 0.711835060 C22 C 0.589232020 0.492101560 0.512813260 C23 C 0.568901950 1.047995170 1.034463640 C24 C 0.565634730 1.018966640 1.233492500 C25 C 1.020575990 0.752062740 1.045981790 C26 C 1.023850310 0.781100840 0.846963560 N1 N 0.966231270 0.790769390 0.760779920 N2 N 0.960441010 0.739431620 1.112719210 N3 N 0.617917640 0.559176390 0.492998400 N4 N 0.612116730 0.507842010 0.844941150 N5 N 0.601636520 1.004688760 0.911072240 N6 N 0.595845520 0.953348590 1.263004570 O1 O 0.568123720 0.458379630 0.383502750 O2 O 0.562126460 0.405156190 0.748326750 O3 O 0.544472660 1.104703360 0.990007200 O4 O 0.538490250 1.051494550 1.354857300 O5 O 1.067447940 0.741195540 1.136867260 O6 O 1.073449950 0.794433440 0.772046040 H1 H 0.730806760 0.804328190 0.588188250 H2 H 0.854073110 0.809267880 0.595432530 H3 H 0.843463980 0.715209290 1.240265820 H4 H 0.665274090 0.920067790 0.673276240 H5 H 0.720625070 0.714067450 1.206967440 H6 H 0.673706680 0.689352160 0.456778310 H7 H 0.654666660 0.826001750 1.318108810 H8 H 0.663082970 0.595294410 1.101606050 H9 H 0.603390300 1.024518620 0.780471270 H10 H 0.593289840 0.934905060 1.394800250 H11 H 0.609607740 0.487989740 0.975414480 H12 H 0.619725140 0.577602530 0.361080350 H13 H 0.969140750 0.809936950 0.629717150 H14 H 0.959034350 0.720314490 1.244042080 #END data_TH5_02384 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 21.7087 _cell_length_b 21.7087 _cell_length_c 21.7087 _cell_angle_alpha 117.2707 _cell_angle_beta 117.2707 _cell_angle_gamma 117.2707 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.857270030 0.164825710 0.753181680 C2 C 0.999116020 0.389642160 1.082786900 C3 C 1.026419800 0.273581700 0.796807130 C4 C 1.138671710 0.331057810 0.859653600 C5 C 0.965698190 0.259162930 0.946277760 C6 C 1.200939160 0.343629480 0.938975060 C7 C 0.936845260 0.377067470 1.003464340 C8 C 1.151022250 0.298741980 0.955536140 C9 C 0.769969000 0.034368240 0.680046140 C10 C 0.888800510 0.304978690 0.894893350 C11 C 0.972509370 0.188092940 0.899984130 C12 C 1.040192270 0.242142310 0.893154640 C13 C 0.575723360 -0.197601370 0.497665110 C14 C 0.977810790 0.229545540 0.813687690 C15 C 0.642533630 -0.086919470 0.549963230 C16 C 0.903317610 0.246567950 0.866813410 C17 C 1.013407530 0.330139570 1.053623650 C18 C 0.767125600 -0.061764490 0.708688590 C19 C 0.832346900 0.046962160 0.759511590 C20 C 0.637986640 -0.185030250 0.576987350 C21 C 0.440684630 -0.423548300 0.392704990 C22 C 0.372476390 -0.437319040 0.305811980 C23 C 0.968351770 0.510950980 1.140447040 C24 C 1.036578570 0.524736320 1.227349940 C25 C 1.369687600 0.448890080 0.990099180 C26 C 1.301481680 0.435127580 0.903213720 N1 N 1.191717280 0.377074070 0.845961690 N2 N 1.312339570 0.401429560 0.999620010 N3 N 0.447209050 -0.322095230 0.367215350 N4 N 0.567821160 -0.297742370 0.520875950 N5 N 0.924782620 0.437892530 1.036127230 N6 N 1.045399080 0.462241890 1.189778980 O1 O 0.261364670 -0.541792280 0.191960080 O2 O 0.386405400 -0.516550040 0.351239410 O3 O 0.954153370 0.560725000 1.162362450 O4 O 1.079235940 0.586008310 1.321675330 O5 O 1.466572410 0.497872290 1.045868950 O6 O 1.341549150 0.472655800 0.886606560 H1 H 0.808851420 0.155050490 0.691504290 H2 H 0.978955990 0.264313290 0.735611870 H3 H 1.199966290 0.308943900 1.017152910 H4 H 0.840754110 0.295849440 0.834120580 H5 H 1.020928580 0.197873140 0.961667050 H6 H 0.593440440 -0.097718870 0.487719110 H7 H 1.061761250 0.340470350 1.115654490 H8 H 0.814429410 -0.053100520 0.769253560 H9 H 0.880030860 0.429670360 0.979745840 H10 H 1.090592030 0.472188640 1.247965970 H11 H 0.611497480 -0.290202740 0.576946210 H12 H 0.400955800 -0.332709960 0.308727140 H13 H 1.147829210 0.368686430 0.789001240 H14 H 1.358374550 0.411185730 1.057208730 #END data_TH5_02385 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.9248 _cell_length_b 17.8464 _cell_length_c 23.6134 _cell_angle_alpha 90.0 _cell_angle_beta 128.7919 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.257442370 0.701579740 0.784856450 C2 C 0.556320740 0.507344830 0.880181190 C3 C 0.014115330 0.694695060 0.647822800 C4 C -0.127248240 0.658815510 0.593158130 C5 C 0.320920010 0.574976530 0.835585870 C6 C -0.179323140 0.597832830 0.610428020 C7 C 0.608399020 0.568327540 0.862914110 C8 C -0.090086740 0.572664580 0.682380060 C9 C 0.231460170 0.721527460 0.839579540 C10 C 0.515791260 0.632981270 0.831774890 C11 C 0.161068490 0.588717580 0.816818730 C12 C 0.049295650 0.608397030 0.735995980 C13 C 0.224821310 0.799766140 0.920570890 C14 C 0.101463040 0.669490910 0.718695090 C15 C 0.254206100 0.790810210 0.871094560 C16 C 0.373090310 0.636068900 0.818285880 C17 C 0.411579730 0.510949770 0.866329460 C18 C 0.150019820 0.668781340 0.905658880 C19 C 0.179296630 0.660434010 0.856883040 C20 C 0.172757210 0.738782850 0.937844970 C21 C 0.163459790 0.816576290 1.022129700 C22 C 0.220499230 0.883380200 1.003208660 C23 C 0.853500300 0.501474310 0.908089140 C24 C 0.796443270 0.434666480 0.926998660 C25 C -0.417487220 0.583960640 0.481831810 C26 C -0.360434610 0.650761100 0.462912470 N1 N -0.219747160 0.681955030 0.520873960 N2 N -0.320622600 0.563822530 0.554327400 N3 N 0.245846800 0.868370100 0.953876520 N4 N 0.144996510 0.750235390 0.987341060 N5 N 0.753130550 0.562295230 0.877631240 N6 N 0.652254730 0.444166210 0.911085820 O1 O 0.241452610 0.944531240 1.029792170 O2 O 0.136866600 0.822075750 1.064466380 O3 O 0.977455990 0.500501160 0.919214120 O4 O 0.872853690 0.378030510 0.953869270 O5 O -0.538546140 0.551594000 0.436270210 O6 O -0.433952780 0.674043600 0.401587250 H1 H 0.297938460 0.748997660 0.771429410 H2 H 0.053371790 0.741854720 0.633876580 H3 H -0.131450240 0.525407650 0.695170000 H4 H 0.557187600 0.679875930 0.818611440 H5 H 0.120583500 0.541296860 0.830248300 H6 H 0.294479170 0.838378450 0.858095310 H7 H 0.372353270 0.463431540 0.879904790 H8 H 0.109688440 0.621933570 0.919404450 H9 H 0.792298710 0.605886540 0.865460290 H10 H 0.616200690 0.399679990 0.923847780 H11 H 0.107348170 0.706717230 1.000349400 H12 H 0.283411730 0.912925650 0.941943140 H13 H -0.183646000 0.725914850 0.507568810 H14 H -0.359742090 0.519712890 0.565964930 #END data_TH5_02386 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.5451 _cell_length_b 13.2125 _cell_length_c 37.2555 _cell_angle_alpha 90.0 _cell_angle_beta 135.6042 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.385197220 0.758685160 0.852915720 C2 C 0.411252170 1.075193640 0.889335710 C3 C 0.461819600 0.692288530 0.828828430 C4 C 0.538472280 0.678427870 0.843606320 C5 C 0.463579870 0.904270400 0.910076300 C6 C 0.614872460 0.710339790 0.892181230 C7 C 0.334851290 1.043282410 0.840761850 C8 C 0.614699530 0.756148400 0.926028310 C9 C 0.403613190 0.706817350 0.896716500 C10 C 0.322960710 0.941110120 0.826883860 C11 C 0.526591900 0.817746360 0.942814080 C12 C 0.538760950 0.769540460 0.911133230 C13 C 0.379733820 0.595114430 0.936364310 C14 C 0.462222860 0.737568970 0.862470900 C15 C 0.353571200 0.635480250 0.892082010 C16 C 0.387041760 0.872301630 0.861414200 C17 C 0.475845120 1.004967320 0.924085020 C18 C 0.506444640 0.699343840 0.989281700 C19 C 0.480149990 0.738789400 0.945379440 C20 C 0.456130580 0.627030870 0.984939130 C21 C 0.435097040 0.513376810 1.028080000 C22 C 0.351406150 0.478416430 0.974868330 C23 C 0.277329600 1.217970370 0.817113600 C24 C 0.361027920 1.252930060 0.870323360 C25 C 0.697041410 0.650899530 0.875003320 C26 C 0.613347070 0.615948610 0.821789790 N1 N 0.541621010 0.633233510 0.811176240 N2 N 0.689618490 0.695052620 0.905271920 N3 N 0.331692400 0.523034730 0.933851410 N4 N 0.479682960 0.584864760 1.027948160 N5 N 0.272334320 1.115733240 0.807420060 N6 N 0.420329890 1.177548160 0.901515660 O1 O 0.306351900 0.416297460 0.969559460 O2 O 0.459773550 0.480370560 1.067102030 O3 O 0.220214310 1.276165040 0.786143430 O4 O 0.373648120 1.340252270 0.883681390 O5 O 0.764326240 0.640312460 0.889114580 O6 O 0.610902020 0.576252040 0.791564810 H1 H 0.325789470 0.733873350 0.815145250 H2 H 0.403028750 0.667310050 0.791139930 H3 H 0.674192160 0.780580840 0.963542880 H4 H 0.263578160 0.917195440 0.789186180 H5 H 0.585997060 0.842565670 0.980583770 H6 H 0.294321400 0.610259040 0.854662040 H7 H 0.534745740 1.030457420 0.961592200 H8 H 0.565473320 0.723537650 1.027066240 H9 H 0.216815210 1.093819310 0.772207020 H10 H 0.475157290 1.201723130 0.936455180 H11 H 0.534694950 0.607168320 1.063288290 H12 H 0.276361880 0.499251950 0.899036330 H13 H 0.486953670 0.609810730 0.775970490 H14 H 0.745294610 0.717707830 0.940223170 #END data_TH5_02387 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 7.2381 _cell_length_b 16.821 _cell_length_c 17.0187 _cell_angle_alpha 90.0 _cell_angle_beta 134.8783 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.292481520 0.234712400 0.309319910 C2 C 1.004585050 0.115996660 0.587583640 C3 C 0.217180770 0.377247170 0.341740430 C4 C 0.304856870 0.455985510 0.372983000 C5 C 0.761720660 0.211495190 0.439132490 C6 C 0.534093160 0.478883950 0.403051560 C7 C 0.775350830 0.093095920 0.557513720 C8 C 0.675896840 0.423067590 0.401912310 C9 C 0.278944210 0.222201450 0.216386490 C10 C 0.538045250 0.129777800 0.467596650 C11 C 0.716734960 0.277090040 0.364969240 C12 C 0.587978990 0.345479660 0.370973530 C13 C 0.089820870 0.184228030 0.035855790 C14 C 0.358325460 0.322540230 0.340848450 C15 C 0.070551260 0.191926870 0.111850000 C16 C 0.532072760 0.188554550 0.409009680 C17 C 0.996763390 0.175602940 0.527767970 C18 C 0.529266540 0.237738510 0.172020260 C19 C 0.508598260 0.245138440 0.246510230 C20 C 0.319061820 0.207120970 0.065925950 C21 C 0.134838390 0.169059560 -0.118755190 C22 C -0.116281800 0.143978660 -0.151694390 C23 C 1.014953490 -0.006426850 0.709112370 C24 C 1.266078340 0.018665450 0.742059690 C25 C 0.489749240 0.617502510 0.437614610 C26 C 0.238640750 0.592416500 0.404684130 N1 N 0.170017010 0.513469410 0.375321020 N2 N 0.614080690 0.557826890 0.433569900 N3 N -0.114393430 0.154076140 -0.070546990 N4 N 0.329685120 0.198420410 -0.012294790 N5 N 0.792216040 0.033550590 0.619337510 N6 N 1.236269060 0.077907300 0.677580880 O1 O -0.301470120 0.117360310 -0.242265400 O2 O 0.158842940 0.163349560 -0.181890570 O3 O 1.013791480 -0.057529120 0.758568700 O4 O 1.474140090 -0.011524620 0.818973480 O5 O 0.571565110 0.684733450 0.465041740 O6 O 0.111263070 0.638745410 0.404686560 H1 H 0.114236460 0.216905180 0.285940400 H2 H 0.039476160 0.360136090 0.318608530 H3 H 0.853105440 0.441407820 0.425338700 H4 H 0.361713510 0.111612060 0.445005630 H5 H 0.894990540 0.294892560 0.388354840 H6 H -0.107778180 0.174030260 0.087741140 H7 H 1.175335100 0.192888120 0.551726730 H8 H 0.705854570 0.255284160 0.194467530 H9 H 0.628283970 0.016378850 0.598602210 H10 H 1.403415740 0.093815350 0.700279240 H11 H 0.493967950 0.214703930 0.008221040 H12 H -0.281183500 0.137286960 -0.093455440 H13 H 0.004144100 0.497815300 0.353836700 H14 H 0.779268090 0.575247310 0.455500220 #END data_TH5_02388 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.4876 _cell_length_b 23.3485 _cell_length_c 24.6063 _cell_angle_alpha 90.0 _cell_angle_beta 25.3987 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.995839040 0.052711830 0.819792120 C2 C 1.310440640 0.179836420 0.568924600 C3 C 1.295630450 0.002954510 0.750917590 C4 C 1.461743010 0.008844020 0.718401570 C5 C 1.156155740 0.148538140 0.726526350 C6 C 1.510772730 0.063169140 0.717705810 C7 C 1.261403960 0.125512620 0.569622760 C8 C 1.393747460 0.111661590 0.749521460 C9 C 0.761964230 0.082155490 0.949080130 C10 C 1.159047660 0.082514220 0.649437940 C11 C 1.086579600 0.153252610 0.818503610 C12 C 1.230066290 0.105463460 0.781491080 C13 C 0.326906450 0.093117370 1.170446300 C14 C 1.180944080 0.051039990 0.782190580 C15 C 0.521763770 0.060423740 1.059172890 C16 C 1.107035830 0.094115690 0.727223770 C17 C 1.257169660 0.191221550 0.648042680 C18 C 0.619864520 0.169132170 1.057779440 C19 C 0.811079600 0.136579870 0.948382790 C20 C 0.375930920 0.147443960 1.169749510 C21 C -0.070210580 0.161282830 1.397896140 C22 C -0.123916200 0.101771240 1.398658300 C23 C 1.418091860 0.155235780 0.407222380 C24 C 1.471831910 0.214744640 0.406448920 C25 C 1.802566690 0.022218780 0.651883730 C26 C 1.748871440 -0.037291790 0.652636130 N1 N 1.582330610 -0.038208730 0.686101180 N2 N 1.677312220 0.067026280 0.684750970 N3 N 0.081483230 0.073240610 1.283949540 N4 N 0.176450090 0.178480360 1.282598280 N5 N 1.317333160 0.116085350 0.489371370 N6 N 1.412303230 0.221319200 0.488026980 O1 O -0.331477550 0.081626350 1.493195260 O2 O -0.233020960 0.190713070 1.491802890 O3 O 1.461341600 0.143792480 0.340485250 O4 O 1.559882270 0.252877550 0.339056380 O5 O 1.944508190 0.029031320 0.624370250 O6 O 1.846097030 -0.080059060 0.625736880 H1 H 0.957713600 0.010470810 0.820332380 H2 H 1.258962330 -0.039293520 0.751166540 H3 H 1.432999250 0.153520440 0.748686410 H4 H 1.121806820 0.040605300 0.649249060 H5 H 1.124710120 0.195495170 0.817957040 H6 H 0.481810330 0.018419190 1.060731370 H7 H 1.295830430 0.233419630 0.646780010 H8 H 0.655811830 0.211237540 1.058258340 H9 H 1.282932520 0.077064360 0.488836960 H10 H 1.448742060 0.260755070 0.486477960 H11 H 0.208969770 0.217782630 1.283564190 H12 H 0.043194330 0.034083690 1.285917500 H13 H 1.548814910 -0.077717560 0.686162010 H14 H 1.714588030 0.105976030 0.683820840 #END data_TH5_02389 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 22.383 _cell_length_b 54.9997 _cell_length_c 12.1469 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.567544270 0.525520580 0.881125520 C2 C 0.729210480 0.551859840 0.730621160 C3 C 0.578296000 0.497719060 1.053387280 C4 C 0.599269760 0.495084490 1.161421700 C5 C 0.654042970 0.552607550 0.872108400 C6 C 0.629051710 0.514378530 1.213139600 C7 C 0.699428100 0.532566570 0.678900830 C8 C 0.637892610 0.536326970 1.156876110 C9 C 0.529133990 0.548408090 0.890481300 C10 C 0.646606060 0.523277170 0.724333240 C11 C 0.622662710 0.561228460 0.976839480 C12 C 0.617049940 0.538772060 1.050267190 C13 C 0.441951600 0.573536490 0.868986610 C14 C 0.587213090 0.519443320 0.998456620 C15 C 0.471019440 0.551217420 0.853965330 C16 C 0.624207430 0.533279020 0.820296270 C17 C 0.706202730 0.561885150 0.827828860 C18 C 0.530615130 0.589826270 0.957442730 C19 C 0.558970280 0.567737420 0.942289050 C20 C 0.471734400 0.592831090 0.920697210 C21 C 0.383261630 0.619634590 0.900973040 C22 C 0.350636600 0.598498450 0.844322710 C23 C 0.775508630 0.530896440 0.530623740 C24 C 0.808137540 0.552030280 0.587287560 C25 C 0.642889140 0.490170360 1.383529160 C26 C 0.610268340 0.469033820 1.326870850 N1 N 0.591471120 0.473580240 1.220478650 N2 N 0.649163720 0.510955140 1.320663020 N3 N 0.383409190 0.577333830 0.833743190 N4 N 0.441103920 0.614710680 0.933910720 N5 N 0.723918250 0.523152920 0.582352210 N6 N 0.781607830 0.560527950 0.682535800 O1 O 0.299928060 0.600382030 0.811556950 O2 O 0.359729780 0.639125350 0.915420540 O3 O 0.793914190 0.521785500 0.446806180 O4 O 0.853730900 0.560524540 0.550685940 O5 O 0.661619650 0.488596680 1.476457080 O6 O 0.601826640 0.449849630 1.372590600 H1 H 0.544387210 0.510518300 0.840908450 H2 H 0.555295300 0.482671520 1.014103310 H3 H 0.661003490 0.551150100 1.197661130 H4 H 0.623898710 0.508338080 0.683646280 H5 H 0.645822890 0.576230810 1.017049770 H6 H 0.447562790 0.536396870 0.813836400 H7 H 0.729602800 0.576817700 0.867211650 H8 H 0.553269290 0.604878100 0.997371780 H9 H 0.702907370 0.509216460 0.544064490 H10 H 0.803612890 0.574454980 0.718951790 H11 H 0.462031920 0.628810070 0.971114740 H12 H 0.361325620 0.563567550 0.796250990 H13 H 0.570052440 0.459484570 1.184205540 H14 H 0.670751890 0.524725890 1.359089840 #END data_TH5_02390 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 61.0886 _cell_length_b 12.2684 _cell_length_c 12.7068 _cell_angle_alpha 90.0 _cell_angle_beta 133.0233 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.137317850 0.527229070 0.678689880 C2 C 0.064964740 0.557219470 0.663366430 C3 C 0.182730520 0.658200740 0.849768970 C4 C 0.206127810 0.695338060 0.990642990 C5 C 0.114335380 0.498053100 0.775691300 C6 C 0.210273010 0.650600510 1.104701400 C7 C 0.060818880 0.601953480 0.549306000 C8 C 0.191024750 0.568681490 1.078004480 C9 C 0.143213810 0.404522850 0.695506060 C10 C 0.083636480 0.594534380 0.548801660 C11 C 0.144989040 0.444432550 0.889778700 C12 C 0.167988730 0.532507350 0.938640600 C13 C 0.150277410 0.227293410 0.641609750 C14 C 0.163836410 0.577324250 0.824376440 C15 C 0.144643460 0.339031590 0.611752680 C16 C 0.110182380 0.542870230 0.661426580 C17 C 0.091932380 0.505015440 0.777045370 C18 C 0.152934860 0.249506990 0.839975300 C19 C 0.147365440 0.359702970 0.809767320 C20 C 0.154420550 0.182553860 0.755660970 C21 C 0.161898840 -0.002219030 0.705455110 C22 C 0.157359120 0.046790580 0.580513630 C23 C 0.009731730 0.665013660 0.428168820 C24 C 0.014274440 0.616017460 0.553125850 C25 C 0.254054550 0.770176180 1.281417540 C26 C 0.249512130 0.819190510 1.156469160 N1 N 0.225803710 0.776666230 1.022150520 N2 N 0.233833340 0.690005390 1.243097140 N3 N 0.151945540 0.157667030 0.560560550 N4 N 0.159970280 0.070999220 0.781491690 N5 N 0.033636410 0.653144460 0.438485830 N6 N 0.041666400 0.566480370 0.659429410 O1 O 0.158473130 -0.008210530 0.505486220 O2 O 0.166800130 -0.098046380 0.734533300 O3 O -0.013174800 0.710568360 0.328336450 O4 O -0.004845900 0.620763810 0.557407710 O5 O 0.273937870 0.800036220 1.404182410 O6 O 0.265609100 0.889894110 1.175132870 H1 H 0.134093850 0.562015120 0.589998820 H2 H 0.179716920 0.693373230 0.762241170 H3 H 0.194428060 0.534595460 1.167062970 H4 H 0.080200060 0.629439310 0.459991400 H5 H 0.148210750 0.409648390 0.978464170 H6 H 0.141468700 0.372849230 0.523215810 H7 H 0.094913690 0.470654400 0.864820650 H8 H 0.156174140 0.214057890 0.928013640 H9 H 0.030315370 0.685835370 0.355372820 H10 H 0.044334280 0.534570230 0.741056990 H11 H 0.163010430 0.037517490 0.863498410 H12 H 0.148998200 0.188799230 0.477835630 H13 H 0.223087840 0.809766830 0.940883990 H14 H 0.237106700 0.658485190 1.326564190 #END data_TH5_02391 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 17.9824 _cell_length_b 33.8127 _cell_length_c 11.1262 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.578059980 0.428181890 0.718945730 C2 C 0.408879180 0.383562050 0.481098260 C3 C 0.581076560 0.400398540 0.937049950 C4 C 0.588269690 0.367301280 1.011940960 C5 C 0.525333120 0.377864590 0.586052340 C6 C 0.599096670 0.329699840 0.961842530 C7 C 0.398052900 0.421163730 0.531192230 C8 C 0.602739560 0.325156230 0.836800980 C9 C 0.648744820 0.425482550 0.643070920 C10 C 0.451347880 0.437128870 0.609213440 C11 C 0.598096930 0.358592350 0.626226490 C12 C 0.595582880 0.357979380 0.763544400 C13 C 0.761649290 0.448105510 0.549710570 C14 C 0.584737830 0.395648880 0.813733500 C15 C 0.699304910 0.455500730 0.621840940 C16 C 0.514486590 0.415533830 0.636239330 C17 C 0.473012880 0.361884820 0.508968560 C18 C 0.720966720 0.380260940 0.521581140 C19 C 0.659590360 0.387813560 0.592877810 C20 C 0.772474070 0.410505150 0.499605000 C21 C 0.889362810 0.432062980 0.401039270 C22 C 0.877503320 0.473252960 0.455924230 C23 C 0.277515000 0.428800140 0.425330460 C24 C 0.289371580 0.387606870 0.370462360 C25 C 0.603221440 0.298718370 1.163804920 C26 C 0.591354920 0.339908920 1.218685380 N1 N 0.584989000 0.370443710 1.136774940 N2 N 0.605961000 0.297604510 1.039728190 N3 N 0.814296070 0.477307710 0.525480350 N4 N 0.835263640 0.404470500 0.428414610 N5 N 0.333445070 0.441678010 0.500981840 N6 N 0.354419990 0.368840110 0.403934780 O1 O 0.920614300 0.500053930 0.439069750 O2 O 0.942360590 0.424546360 0.338477610 O3 O 0.223022230 0.448373870 0.403475780 O4 O 0.244752760 0.372859300 0.302907560 O5 O 0.609633320 0.269506480 1.225322690 O6 O 0.587872720 0.345013860 1.325925730 H1 H 0.569640200 0.457420010 0.757898110 H2 H 0.572713950 0.429375860 0.976744050 H3 H 0.611135490 0.295918170 0.798932950 H4 H 0.442429390 0.466262340 0.647511340 H5 H 0.606511790 0.329354610 0.587268670 H6 H 0.691445060 0.484711860 0.660198560 H7 H 0.480858540 0.332803690 0.469701890 H8 H 0.729865230 0.351258550 0.482362920 H9 H 0.324858170 0.468869780 0.536457450 H10 H 0.361467110 0.341723480 0.367068980 H11 H 0.843830930 0.377467670 0.391617850 H12 H 0.807224390 0.504611180 0.561037370 H13 H 0.577182480 0.397408330 1.174266090 H14 H 0.613800230 0.270263280 1.004866040 #END data_TH5_02392 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 34.3718 _cell_length_b 12.0443 _cell_length_c 7.4881 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.875472150 0.836911810 0.227083810 C2 C 0.776387400 0.877170040 0.572777590 C3 C 0.899017260 1.010415950 0.050305120 C4 C 0.913198460 1.119429150 0.056146190 C5 C 0.844273780 0.898983770 0.503075130 C6 C 0.919184580 1.171868310 0.220999090 C7 C 0.770401220 0.824727720 0.407929450 C8 C 0.910994640 1.115350480 0.380182610 C9 C 0.904754500 0.775817330 0.345192030 C10 C 0.801632510 0.809456180 0.290191890 C11 C 0.886550270 0.933961370 0.532180850 C12 C 0.897005260 1.007777100 0.373201860 C13 C 0.950437120 0.633455280 0.427587920 C14 C 0.891009060 0.955242380 0.208051010 C15 C 0.924409270 0.679018820 0.303603030 C16 C 0.838276720 0.846449110 0.337927040 C17 C 0.813611470 0.914395870 0.620069990 C18 C 0.936384830 0.783942580 0.633485780 C19 C 0.910750530 0.828348640 0.510346270 C20 C 0.956421380 0.685889250 0.592445460 C21 C 1.003792760 0.541609020 0.685083120 C22 C 0.997236190 0.484167690 0.504491320 C23 C 0.700146400 0.799765800 0.472079380 C24 C 0.706703350 0.857224290 0.652659650 C25 C 0.942325930 1.343574490 0.072132490 C26 C 0.935765390 1.286132310 -0.108457850 N1 N 0.921731390 1.178781020 -0.098838960 N2 N 0.933326720 1.280363990 0.220502550 N3 N 0.970986180 0.536077480 0.392389620 N4 N 0.982577410 0.637647910 0.711746370 N5 N 0.732890530 0.789027280 0.366400020 N6 N 0.744487140 0.890606080 0.685739270 O1 O 1.013946560 0.399627760 0.464271910 O2 O 1.025970510 0.504934860 0.795302590 O3 O 0.668524870 0.766544850 0.426603070 O4 O 0.680543850 0.871885910 0.757620070 O5 O 0.954485790 1.437380560 0.082641720 O6 O 0.942455620 1.332085160 -0.248405660 H1 H 0.870816730 0.796134900 0.098900890 H2 H 0.894486660 0.970576740 -0.078008120 H3 H 0.915730000 1.156701040 0.507095400 H4 H 0.796685520 0.768763060 0.162899990 H5 H 0.891202720 0.974736550 0.660367500 H6 H 0.919987060 0.637773510 0.176363720 H7 H 0.817932920 0.954887340 0.748006610 H8 H 0.941227070 0.823875930 0.761483380 H9 H 0.728118900 0.751008210 0.247822830 H10 H 0.748360970 0.928335870 0.805241470 H11 H 0.987203120 0.674571090 0.831337390 H12 H 0.966965240 0.497264790 0.273890980 H13 H 0.917550050 1.142007070 -0.218892790 H14 H 0.937795380 1.319322540 0.338538710 #END data_TH5_02393 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 16.1514 _cell_length_b 16.1514 _cell_length_c 16.1514 _cell_angle_alpha 92.2557 _cell_angle_beta 92.2557 _cell_angle_gamma 92.2557 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.846332130 0.511383310 0.219631100 C2 C 0.714213500 0.278799290 0.159180280 C3 C 0.918295920 0.585429460 0.099843120 C4 C 0.909871860 0.621291590 0.022520710 C5 C 0.726996450 0.427758070 0.161260790 C6 C 0.831470450 0.623793090 -0.017524970 C7 C 0.792612770 0.276297120 0.199228210 C8 C 0.761411730 0.590432870 0.019708620 C9 C 0.784797480 0.559439440 0.270372600 C10 C 0.838337510 0.350153420 0.220339140 C11 C 0.701232990 0.516011740 0.145518110 C12 C 0.770283330 0.555151400 0.096030740 C13 C 0.736449590 0.639708570 0.386067030 C14 C 0.848826250 0.552646920 0.136149550 C15 C 0.800034330 0.597984190 0.347753470 C16 C 0.805538340 0.425251510 0.201379290 C17 C 0.681452500 0.355160380 0.140201210 C18 C 0.643148410 0.602982670 0.267626410 C19 C 0.706253100 0.561943120 0.230256220 C20 C 0.658046660 0.642205500 0.346024680 C21 C 0.604544950 0.725068940 0.463399740 C22 C 0.690431160 0.722331110 0.507265720 C23 C 0.783097670 0.122636230 0.198974580 C24 C 0.697216360 0.125376860 0.155096170 C25 C 0.890729370 0.694645150 -0.136536840 C26 C 0.976616040 0.691898840 -0.092671250 N1 N 0.977856280 0.655205780 -0.016795450 N2 N 0.825982690 0.660050410 -0.094370370 N3 N 0.748504970 0.679576200 0.463998600 N4 N 0.596625700 0.684410290 0.386431700 N5 N 0.822776370 0.198967210 0.216910500 N6 N 0.670903520 0.203814430 0.139339020 O1 O 0.705659210 0.755354630 0.574795800 O2 O 0.548225180 0.760385680 0.494378080 O3 O 0.813394120 0.058095930 0.216367960 O4 O 0.655967220 0.063119770 0.135924040 O5 O 0.880968870 0.724974530 -0.203173140 O6 O 1.038412130 0.719932520 -0.122765380 H1 H 0.907294150 0.509436320 0.250770520 H2 H 0.979267800 0.583811370 0.130321090 H3 H 0.701002630 0.592684040 -0.011815150 H4 H 0.898969410 0.347530030 0.251328430 H5 H 0.640270120 0.517952100 0.114379180 H6 H 0.860504610 0.596420800 0.379283500 H7 H 0.620701680 0.356410940 0.109193170 H8 H 0.582233310 0.605283860 0.237162360 H9 H 0.879304670 0.196174890 0.245819960 H10 H 0.614204700 0.204636470 0.110402580 H11 H 0.539689360 0.686749000 0.358281220 H12 H 0.804800590 0.678299710 0.493684260 H13 H 1.034879200 0.653843020 0.011363970 H14 H 0.769772610 0.662309660 -0.124043750 #END data_TH5_02394 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 10.4572 _cell_length_b 17.9008 _cell_length_c 30.7157 _cell_angle_alpha 28.3943 _cell_angle_beta 91.5355 _cell_angle_gamma 80.4209 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.744544610 0.856308640 0.380103040 C2 C 0.580932730 0.622332870 0.401330560 C3 C 0.902578040 1.008289350 0.277116680 C4 C 0.915639400 1.136959520 0.185518740 C5 C 0.582227900 0.867056870 0.314721950 C6 C 0.802391970 1.244891590 0.104167660 C7 C 0.694175820 0.514399910 0.482682660 C8 C 0.675966580 1.224262940 0.114330180 C9 C 0.616320750 0.958622740 0.353999810 C10 C 0.751566350 0.583723930 0.479768070 C11 C 0.534955220 1.056058540 0.229545940 C12 C 0.663976780 1.096939950 0.205000650 C13 C 0.479275870 1.055215250 0.368336520 C14 C 0.777428060 0.988815060 0.286498290 C15 C 0.605010760 0.952539820 0.401786260 C16 C 0.695677870 0.758929570 0.396220050 C17 C 0.524954500 0.799707040 0.316975980 C18 C 0.378394040 1.168500870 0.239008000 C19 C 0.502866180 1.066745740 0.272503840 C20 C 0.366025150 1.163138320 0.286990180 C21 C 0.219469580 1.267768050 0.297953620 C22 C 0.343529290 1.149538320 0.387067250 C23 C 0.698120950 0.257086520 0.575773470 C24 C 0.574074050 0.375325920 0.486650780 C25 C 0.939570770 1.402613410 -0.003719990 C26 C 1.063632450 1.284368860 0.085399050 N1 N 1.039423430 1.162065130 0.172050010 N2 N 0.820049310 1.371142510 0.014462170 N3 N 0.462328640 1.053979830 0.413820610 N4 N 0.242943220 1.263038180 0.256242730 N5 N 0.746523680 0.338755510 0.565044180 N6 N 0.527149070 0.547834070 0.407457940 O1 O 0.336920300 1.141361120 0.430320550 O2 O 0.109514300 1.358110960 0.266955070 O3 O 0.749180230 0.103709710 0.649738290 O4 O 0.521797580 0.320460280 0.486360220 O5 O 0.946777870 1.514837310 -0.083782570 O6 O 1.174204550 1.298067410 0.079587300 H1 H 0.832601280 0.772380300 0.443361000 H2 H 0.990878670 0.925423550 0.339625770 H3 H 0.588939370 1.308493640 0.050891400 H4 H 0.839225970 0.499045090 0.543141190 H5 H 0.446897780 1.139975820 0.166292150 H6 H 0.692048890 0.869439620 0.464823680 H7 H 0.437280990 0.882131160 0.254400770 H8 H 0.290094530 1.252487360 0.176104210 H9 H 0.828287320 0.259193810 0.624365770 H10 H 0.445365720 0.624159730 0.349281510 H11 H 0.160255340 1.341619100 0.197592310 H12 H 0.543199770 0.976674840 0.472663640 H13 H 1.122126380 1.085088510 0.230130840 H14 H 0.739189290 1.450062040 -0.044952720 #END data_TH5_02395 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 41.1959 _cell_length_b 10.0584 _cell_length_c 14.4591 _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 0.886219430 0.833597010 0.678179060 C2 C 0.966255400 0.826944480 0.869582310 C3 C 0.885273600 0.653181870 0.549167820 C4 C 0.884524980 0.517707360 0.526684780 C5 C 0.915247050 0.744875880 0.812171750 C6 C 0.883940590 0.421867800 0.597053060 C7 C 0.966839510 0.922786630 0.799217050 C8 C 0.884105230 0.461402330 0.689977640 C9 C 0.856648670 0.846529980 0.741404940 C10 C 0.941412490 0.929419400 0.735014070 C11 C 0.885138220 0.656225910 0.808411540 C12 C 0.884847050 0.595319700 0.711554560 C13 C 0.806558520 0.938052080 0.798467020 C14 C 0.885431830 0.691332550 0.641059060 C15 C 0.832107900 0.939826360 0.734504570 C16 C 0.915832520 0.840889060 0.741677850 C17 C 0.940243370 0.737632420 0.875822740 C18 C 0.830939920 0.748059520 0.875319650 C19 C 0.856063670 0.750520370 0.811902850 C20 C 0.805975050 0.842219250 0.868839140 C21 C 0.754314780 0.932061830 0.930943530 C22 C 0.754954550 1.037045580 0.853855870 C23 C 1.019441980 1.011886660 0.855114190 C24 C 1.018803610 0.906885970 0.932192580 C25 C 0.882988390 0.238412490 0.482451660 C26 C 0.883631190 0.343401080 0.405365990 N1 N 0.884339050 0.473890020 0.435204310 N2 N 0.883207600 0.288235270 0.571516680 N3 N 0.781222890 1.029792880 0.794633590 N4 N 0.780093360 0.844153190 0.930957150 N5 N 0.993192250 1.009609450 0.795630960 N6 N 0.992059400 0.823958340 0.931942680 O1 O 0.733901530 1.119767100 0.846004780 O2 O 0.732725940 0.927305880 0.987304450 O3 O 1.041414610 1.090538310 0.847480560 O4 O 1.040246240 0.898047830 0.988767990 O5 O 0.882348280 0.120814240 0.465855930 O6 O 0.883529990 0.313272490 0.324547270 H1 H 0.886674270 0.908121450 0.623464230 H2 H 0.885720760 0.726573150 0.494168620 H3 H 0.883649350 0.386412690 0.743922790 H4 H 0.942100210 1.003986810 0.680806270 H5 H 0.884685530 0.581705820 0.863129350 H6 H 0.832328970 1.014433340 0.680291180 H7 H 0.940025580 0.663821460 0.930560890 H8 H 0.830258000 0.674297200 0.930058640 H9 H 0.993950810 1.079366940 0.745200470 H10 H 0.991975320 0.755286460 0.983134170 H11 H 0.779339130 0.775552310 0.982150420 H12 H 0.781313530 1.099610370 0.744197480 H13 H 0.884760050 0.541947930 0.383630700 H14 H 0.882780760 0.217874860 0.621572360 #END data_TH5_02396 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.9595 _cell_length_b 21.4097 _cell_length_c 21.455 _cell_angle_alpha 90.0 _cell_angle_beta 62.7204 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.734908490 0.029977490 0.670977480 C2 C 0.492339360 0.152995640 0.849330300 C3 C 0.779356530 -0.086670420 0.694279390 C4 C 0.695150200 -0.142634810 0.727980970 C5 C 0.469007790 0.072766220 0.775189220 C6 C 0.499208980 -0.145553340 0.770597580 C7 C 0.688277860 0.155916180 0.806713110 C8 C 0.387270360 -0.092510190 0.779558860 C9 C 0.622089280 0.045064670 0.631290230 C10 C 0.774679360 0.116923730 0.747978600 C11 C 0.372276630 0.024576880 0.749849240 C12 C 0.471533740 -0.037463570 0.746106030 C13 C 0.571259710 0.072966280 0.532630150 C14 C 0.667828670 -0.034540130 0.703411240 C15 C 0.694872000 0.060355250 0.561067550 C16 C 0.665301060 0.075690830 0.732495850 C17 C 0.382587850 0.111080540 0.833258760 C18 C 0.302789020 0.054522240 0.646345060 C19 C 0.425793200 0.042143220 0.673984200 C20 C 0.375319110 0.070052180 0.575247180 C21 C 0.313755780 0.098668540 0.475544850 C22 C 0.528400300 0.101863010 0.428860300 C23 C 0.721492510 0.238762080 0.881133180 C24 C 0.506848890 0.235558680 0.927823050 C25 C 0.518208870 -0.257106530 0.797934890 C26 C 0.732857030 -0.253907910 0.751254450 N1 N 0.801023720 -0.196529180 0.720560350 N2 N 0.421459890 -0.202182850 0.803115530 N3 N 0.637175680 0.088598060 0.462199920 N4 N 0.257608980 0.082955320 0.544756340 N5 N 0.791926190 0.198302110 0.824670520 N6 N 0.412365440 0.192648640 0.907222140 O1 O 0.596251390 0.115070130 0.367405180 O2 O 0.202785890 0.109203380 0.452980270 O3 O 0.820754910 0.274252500 0.893247830 O4 O 0.427288940 0.268374590 0.978841040 O5 O 0.440506830 -0.304438440 0.827844500 O6 O 0.833988940 -0.298573180 0.742278590 H1 H 0.887266760 0.032248550 0.637840420 H2 H 0.931161460 -0.084909230 0.661400750 H3 H 0.235718420 -0.095267160 0.812662790 H4 H 0.926465460 0.119552660 0.715331230 H5 H 0.219919200 0.022309760 0.782989300 H6 H 0.846318510 0.062739570 0.527622870 H7 H 0.231014740 0.109191490 0.866589400 H8 H 0.150876190 0.052395780 0.678881380 H9 H 0.933572560 0.200943990 0.794384080 H10 H 0.271025000 0.191068570 0.938489230 H11 H 0.115777830 0.081032960 0.574876450 H12 H 0.778335150 0.090891980 0.430771830 H13 H 0.942704810 -0.195135510 0.689956770 H14 H 0.280148060 -0.205007120 0.834055090 #END data_TH5_02397 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.3864 _cell_length_b 23.2595 _cell_length_c 12.1446 _cell_angle_alpha 90.0 _cell_angle_beta 115.01 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.730272150 0.420818890 0.313927290 C2 C 0.455194500 0.334168200 0.035322720 C3 C 0.690713350 0.483087990 0.469118690 C4 C 0.651209850 0.485348060 0.559045160 C5 C 0.593347420 0.343822260 0.240571150 C6 C 0.611931710 0.435338230 0.591832790 C7 C 0.494473990 0.384176340 0.002533260 C8 C 0.612112850 0.383016570 0.534725740 C9 C 0.817513540 0.373583340 0.362596920 C10 C 0.583812330 0.414099290 0.089599660 C11 C 0.657578590 0.328264600 0.374606290 C12 C 0.651243060 0.381170410 0.446060590 C13 C 0.994991330 0.329102180 0.421970390 C14 C 0.690594280 0.431270420 0.413215460 C15 C 0.925141720 0.376539650 0.375638580 C16 C 0.632696420 0.393921600 0.207723430 C17 C 0.505211820 0.314027670 0.155213490 C18 C 0.846543520 0.276466250 0.441235230 C19 C 0.778163770 0.323482070 0.395439850 C20 C 0.955712020 0.279090920 0.454750140 C21 C 1.136814680 0.230903270 0.517497520 C22 C 1.179842300 0.285687720 0.481584550 C23 C 0.353921960 0.376558440 -0.210574880 C24 C 0.310885630 0.321778660 -0.174652340 C25 C 0.569465940 0.488743340 0.743659450 C26 C 0.612485520 0.543528070 0.707734820 N1 N 0.649485250 0.536453470 0.618215060 N2 N 0.573396260 0.439578130 0.681728040 N3 N 1.104152670 0.329817720 0.436951150 N4 N 1.028061200 0.232937580 0.500446080 N5 N 0.442226430 0.402649650 -0.117753380 N6 N 0.366143020 0.305774500 -0.054238590 O1 O 1.273319750 0.289595180 0.491883830 O2 O 1.194450790 0.189173340 0.557736120 O3 O 0.313048270 0.395242560 -0.312891050 O4 O 0.234148870 0.294828230 -0.247036460 O5 O 0.534755620 0.488962200 0.820645250 O6 O 0.613605930 0.589391340 0.754781630 H1 H 0.760812930 0.459704530 0.288429480 H2 H 0.720940960 0.522049620 0.444411450 H3 H 0.581524010 0.344553310 0.560776880 H4 H 0.613579970 0.452767650 0.063272360 H5 H 0.627032210 0.289378280 0.400094710 H6 H 0.956365460 0.415049330 0.350536570 H7 H 0.474171300 0.275269530 0.179649110 H8 H 0.816953430 0.237547180 0.466881730 H9 H 0.469680460 0.438696720 -0.142790990 H10 H 0.336862090 0.269598700 -0.031915920 H11 H 1.000874680 0.196529160 0.524516480 H12 H 1.133691610 0.365636460 0.413664460 H13 H 0.677572730 0.572927580 0.595491430 H14 H 0.544767510 0.403824060 0.706369460 #END data_TH5_02398 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 21.7003 _cell_length_b 19.1613 _cell_length_c 12.7479 _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 0.022655660 0.663568390 0.371023560 C2 C -0.060685860 0.498836230 0.190420490 C3 C 0.141933480 0.661370890 0.392191730 C4 C 0.199781570 0.662566160 0.343386440 C5 C -0.004382520 0.606490560 0.205740260 C6 C 0.203921910 0.666733570 0.233826970 C7 C -0.064828390 0.494669540 0.299978670 C8 C 0.150218660 0.669707870 0.172958280 C9 C -0.007393210 0.729373630 0.326541170 C10 C -0.038512220 0.546863900 0.362592230 C11 C 0.030317650 0.671280390 0.168259740 C12 C 0.093311540 0.668498410 0.221765720 C13 C -0.061737950 0.838766130 0.329893360 C14 C 0.089163750 0.664324910 0.331523360 C15 C -0.036404320 0.781522720 0.382989280 C16 C -0.008531150 0.602315640 0.315496600 C17 C -0.030223890 0.555202470 0.143356110 C18 C -0.028125940 0.789859010 0.163757630 C19 C -0.003247590 0.733547690 0.216783100 C20 C -0.057601680 0.842931640 0.220333830 C21 C -0.113418210 0.955888190 0.218662600 C22 C -0.117951240 0.951323790 0.338680070 C23 C -0.123070900 0.383513970 0.289314260 C24 C -0.118527950 0.388075070 0.169296100 C25 C 0.318138000 0.665094440 0.240926070 C26 C 0.313602240 0.660523570 0.360943880 N1 N 0.254394660 0.659704570 0.400837620 N2 N 0.262415460 0.667776110 0.188606210 N3 N -0.091462360 0.892740780 0.382994610 N4 N -0.083451830 0.900808550 0.170760810 N5 N -0.095553510 0.437678080 0.343430590 N6 N -0.087533680 0.445752560 0.131201760 O1 O -0.142971310 0.995981280 0.390142240 O2 O -0.134652000 1.004354100 0.170139210 O3 O -0.148937380 0.335803120 0.332746280 O4 O -0.140602810 0.344160020 0.112738130 O5 O 0.367107050 0.666219560 0.196019180 O6 O 0.358792300 0.657833300 0.416027690 H1 H 0.019434750 0.660327040 0.456213630 H2 H 0.139237570 0.658139050 0.477057560 H3 H 0.153933400 0.672924310 0.088202700 H4 H -0.041976550 0.543141190 0.447331710 H5 H 0.033535630 0.674517200 0.083068950 H6 H -0.039856470 0.778801720 0.467816350 H7 H -0.027279030 0.557933410 0.058474420 H8 H -0.025174980 0.793586480 0.078962170 H9 H -0.098919950 0.433958520 0.422444400 H10 H -0.084912680 0.448048660 0.051983970 H11 H -0.080822540 0.904543490 0.091667430 H12 H -0.094813580 0.890455080 0.462133420 H13 H 0.252137910 0.656672720 0.480032210 H14 H 0.266139330 0.670771310 0.109569110 #END data_TH5_02399 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.0417 _cell_length_b 21.5952 _cell_length_c 24.5053 _cell_angle_alpha 90.0 _cell_angle_beta 79.7645 _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 0.090134790 0.984031010 0.134306990 C2 C 0.328295680 1.006636110 -0.010323680 C3 C 0.132327410 0.912902400 0.213163470 C4 C 0.196529720 0.901068910 0.252150650 C5 C 0.252877000 1.028241000 0.084630260 C6 C 0.279643060 0.940926060 0.256286680 C7 C 0.245181670 0.966780960 -0.014460800 C8 C 0.298642870 0.992657120 0.221438780 C9 C 0.054989170 1.050471730 0.148771460 C10 C 0.165514430 0.957706030 0.031345930 C11 C 0.243954540 1.057795350 0.141960820 C12 C 0.234898130 1.003991060 0.183074090 C13 C -0.065242330 1.135113250 0.170474140 C14 C 0.151633260 0.964062560 0.178931370 C15 C -0.046178300 1.072502340 0.157463680 C16 C 0.169613940 0.988312670 0.080486220 C17 C 0.331832130 1.037460880 0.039624200 C18 C 0.120133120 1.152259590 0.165734120 C19 C 0.138252870 1.090401810 0.152913020 C20 C 0.017870710 1.174971550 0.174606430 C21 C -0.102170610 1.264080610 0.197176500 C22 C -0.193217010 1.220418010 0.192647780 C23 C 0.319020290 0.942656300 -0.112535370 C24 C 0.410074710 0.986312250 -0.108001760 C25 C 0.329830200 0.877848390 0.331941690 C26 C 0.238787670 0.834183690 0.327407720 N1 N 0.180508120 0.850164410 0.287641070 N2 N 0.341511080 0.927372180 0.295652700 N3 N -0.165695310 1.159692330 0.179631820 N4 N -0.004692190 1.236904310 0.187634560 N5 N 0.244835710 0.937078310 -0.064944680 N6 N 0.405833740 1.014287180 -0.056932100 O1 O -0.282347930 1.238240550 0.199997220 O2 O -0.115451760 1.318276030 0.208308480 O3 O 0.313210670 0.915300960 -0.154840610 O4 O 0.480131420 0.995321980 -0.146527640 O5 O 0.386858680 0.869196820 0.364977110 O6 O 0.219971720 0.789149890 0.356661850 H1 H 0.025508450 0.953039630 0.131089440 H2 H 0.068193170 0.881759780 0.210299970 H3 H 0.363189190 1.023219610 0.224977100 H4 H 0.101524470 0.926752590 0.027706450 H5 H 0.308583850 1.088786120 0.145173990 H6 H -0.111070830 1.042037100 0.154364700 H7 H 0.396517350 1.068216070 0.042388410 H8 H 0.183918280 1.183503890 0.169031980 H9 H 0.185313130 0.908156940 -0.068561260 H10 H 0.466354190 1.042923920 -0.054571720 H11 H 0.054528500 1.266247610 0.190765160 H12 H -0.226510580 1.131471030 0.176787440 H13 H 0.120796230 0.820959310 0.285133850 H14 H 0.401829480 0.955734740 0.299123950 #END data_TH5_02400 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 14.6673 _cell_length_b 27.2838 _cell_length_c 7.4074 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.010497820 0.115215860 0.944077420 C2 C -0.276490580 0.094074530 0.850194260 C3 C 0.109049740 0.037554570 1.003714740 C4 C 0.140639430 -0.007740660 0.940175420 C5 C -0.119599090 0.092161370 0.755890020 C6 C 0.113822570 -0.024676810 0.769579430 C7 C -0.249675130 0.111012200 1.020786970 C8 C 0.055385940 0.003663770 0.662347110 C9 C 0.038690910 0.149662440 0.791200050 C10 C -0.157130440 0.118531940 1.058704390 C11 C -0.039133810 0.083872000 0.628352850 C12 C 0.024525320 0.048324060 0.726102660 C13 C 0.106258000 0.220780300 0.653585500 C14 C 0.051392130 0.065291280 0.897005520 C15 C 0.085599570 0.193388260 0.808283890 C16 C -0.092734750 0.109128510 0.926792390 C17 C -0.210790980 0.084639150 0.717331470 C18 C 0.031930310 0.159502060 0.466918390 C19 C 0.011822810 0.132696800 0.620295410 C20 C 0.079436020 0.203846300 0.482990840 C21 C 0.147835600 0.276356460 0.333157050 C22 C 0.177215040 0.294907810 0.520036830 C23 C -0.410143240 0.113787400 1.125965610 C24 C -0.439518380 0.095228270 0.939090800 C25 C 0.204539780 -0.100755970 0.806117100 C26 C 0.233910720 -0.082204760 0.993004580 N1 N 0.198838380 -0.037138310 1.042269660 N2 N 0.146889570 -0.069946570 0.711803920 N3 N 0.153383180 0.265082880 0.663243310 N4 N 0.101421750 0.232279970 0.332776340 N5 N -0.317337110 0.119918560 1.148857550 N6 N -0.369282910 0.087112240 0.818392010 O1 O 0.218222000 0.332911330 0.539374830 O2 O 0.164380400 0.298900230 0.196802050 O3 O -0.464695260 0.122336360 1.243870750 O4 O -0.518542340 0.088309340 0.901312470 O5 O 0.230270940 -0.139570530 0.746735940 O6 O 0.284104430 -0.105565940 1.089334140 H1 H 0.031347690 0.128385620 1.076728390 H2 H 0.130222030 0.050329590 1.135970980 H3 H 0.035036720 -0.009783500 0.530489020 H4 H -0.137094970 0.131650740 1.191198270 H5 H -0.059990750 0.070702690 0.495705630 H6 H 0.106673900 0.206824550 0.939710220 H7 H -0.232272740 0.071538340 0.585704590 H8 H 0.011476950 0.146721010 0.334226900 H9 H -0.299011280 0.132164570 1.272669030 H10 H -0.389684450 0.074891990 0.695825080 H11 H 0.082504710 0.220521740 0.208671980 H12 H 0.173194150 0.277784760 0.785525680 H13 H 0.218784260 -0.025395620 1.165760880 H14 H 0.128114080 -0.082662030 0.588901510 #END data_TH5_02401 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.1867 _cell_length_b 33.0632 _cell_length_c 14.3691 _cell_angle_alpha 90.0 _cell_angle_beta 102.0175 _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 0.354269420 1.152219150 0.270462120 C2 C 0.172275690 1.057528120 0.110745350 C3 C 0.367663720 1.220502610 0.183698890 C4 C 0.315974470 1.253903540 0.135740800 C5 C 0.189719400 1.119876260 0.198913180 C6 C 0.207801120 1.256810920 0.121778040 C7 C 0.280447960 1.054619670 0.124710370 C8 C 0.151203820 1.226319880 0.155756090 C9 C 0.315771410 1.152851910 0.363708430 C10 C 0.343437970 1.084601150 0.176161660 C11 C 0.154070910 1.157599340 0.244620620 C12 C 0.202836190 1.193457550 0.203009580 C13 C 0.328343530 1.151818090 0.533117430 C14 C 0.311205280 1.190545330 0.216999250 C15 C 0.376097210 1.150886400 0.454676640 C16 C 0.298087160 1.116963150 0.212901600 C17 C 0.126975330 1.090420690 0.148218050 C18 C 0.159639470 1.156699600 0.426738270 C19 C 0.207402070 1.155763010 0.349720940 C20 C 0.220170270 1.154722580 0.519155420 C21 C 0.228067270 1.153797670 0.693122460 C22 C 0.346566190 1.150614460 0.708417140 C23 C 0.267530560 0.990211300 0.034499920 C24 C 0.149030170 0.993399330 0.019194010 C25 C 0.207651750 1.322249290 0.037339830 C26 C 0.326150810 1.319062700 0.052628910 N1 N 0.369148250 1.284930600 0.100735850 N2 N 0.159601840 1.290562440 0.073686330 N3 N 0.385508380 1.149927290 0.626278700 N4 N 0.175960040 1.155552170 0.599231850 N5 N 0.322165180 1.021381450 0.086169000 N6 N 0.112621540 1.027013580 0.059124030 O1 O 0.401319520 1.148847540 0.786898270 O2 O 0.184099820 1.154689970 0.758861440 O3 O 0.309428030 0.962343010 0.003361710 O4 O 0.092201470 0.968189810 -0.024705800 O5 O 0.160356130 1.350534140 -0.003643370 O6 O 0.377580250 1.344690650 0.024375030 H1 H 0.438381740 1.149957340 0.281319180 H2 H 0.451424000 1.218544240 0.194136280 H3 H 0.067488480 1.228862030 0.144571350 H4 H 0.427094630 1.082063170 0.186563080 H5 H 0.069957820 1.159858200 0.233760260 H6 H 0.459893600 1.148633210 0.466264730 H7 H 0.043156950 1.092383850 0.137004780 H8 H 0.075959600 1.158942590 0.416709800 H9 H 0.400164370 1.018867680 0.095673910 H10 H 0.034390360 1.028702380 0.048453830 H11 H 0.097928780 1.157644730 0.590272720 H12 H 0.463707330 1.147819900 0.637483780 H13 H 0.447294300 1.283248000 0.110267480 H14 H 0.081518480 1.293081670 0.063061250 #END data_TH5_02402 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 33.0178 _cell_length_b 33.0148 _cell_length_c 10.3025 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.396309760 0.616221760 0.651757870 C2 C 0.291480260 0.557701350 0.488705980 C3 C 0.465934240 0.602299190 0.542016530 C4 C 0.489699630 0.604502570 0.429555040 C5 C 0.342979490 0.609235690 0.488583100 C6 C 0.473445860 0.620752590 0.315149270 C7 C 0.307732700 0.541452090 0.603113140 C8 C 0.433409450 0.634815000 0.313084280 C9 C 0.382522450 0.660155860 0.667271690 C10 C 0.341843520 0.559295810 0.660367220 C11 C 0.366228140 0.646295650 0.440025280 C12 C 0.410164910 0.632525050 0.424513370 C13 C 0.370731870 0.723439110 0.776638220 C14 C 0.426448330 0.616246430 0.539126650 C15 C 0.384805800 0.683403410 0.778699810 C16 C 0.359261980 0.592956510 0.603195370 C17 C 0.309320280 0.591812580 0.431429480 C18 C 0.352277420 0.715919200 0.549776530 C19 C 0.366237830 0.676435020 0.552660580 C20 C 0.354475500 0.739688440 0.662236050 C21 C 0.341565780 0.805680380 0.769608450 C22 C 0.359372600 0.787879440 0.894932420 C23 C 0.255403260 0.487576130 0.608610200 C24 C 0.237601290 0.505374550 0.483273290 C25 C 0.537879390 0.609396500 0.196840390 C26 C 0.555683700 0.591592250 0.322164910 N1 N 0.529659930 0.590872490 0.427190640 N2 N 0.498174200 0.622350230 0.205570320 N3 N 0.372328670 0.748171990 0.886212000 N4 N 0.340836220 0.779648850 0.664598830 N5 N 0.289010530 0.507497470 0.656729760 N6 N 0.257525200 0.538976540 0.435114370 O1 O 0.361778070 0.807393240 0.993729060 O2 O 0.329142980 0.840026330 0.763990460 O3 O 0.240888070 0.458239240 0.660844720 O4 O 0.208257970 0.490863120 0.431077440 O5 O 0.557384820 0.611793280 0.098027370 O6 O 0.590021230 0.579151820 0.327760830 H1 H 0.408947210 0.603585880 0.740717570 H2 H 0.478807980 0.589667040 0.630075940 H3 H 0.421118570 0.647339280 0.224017010 H4 H 0.354188260 0.546478820 0.748928940 H5 H 0.353588200 0.658929420 0.351066140 H6 H 0.397335780 0.671115890 0.867763720 H7 H 0.296500500 0.604155010 0.342868630 H8 H 0.339638430 0.728788950 0.461720950 H9 H 0.300405060 0.495423500 0.739350730 H10 H 0.245448940 0.550369350 0.352494640 H11 H 0.329020700 0.791803130 0.582709110 H12 H 0.383987070 0.736856130 0.969553840 H13 H 0.541814660 0.579054230 0.509075530 H14 H 0.486856220 0.634005500 0.122226680 #END data_TH5_02403 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 12.4131 _cell_length_b 20.9082 _cell_length_c 16.5019 _cell_angle_alpha 90.0 _cell_angle_beta 54.2515 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.166157430 0.208784430 0.708946910 C2 C 0.168114620 0.195700820 0.447725150 C3 C 0.368229220 0.263995820 0.689168270 C4 C 0.445438780 0.319326280 0.663827460 C5 C 0.138248720 0.253667610 0.585434650 C6 C 0.413605110 0.374563200 0.633766050 C7 C 0.199943520 0.140463510 0.477787560 C8 C 0.304531400 0.374526790 0.629011070 C9 C 0.027044320 0.233985910 0.788749060 C10 C 0.200834180 0.142018870 0.562284910 C11 C 0.107242040 0.311011890 0.653310860 C12 C 0.228861630 0.319710570 0.654147670 C13 C -0.187566130 0.237026680 0.946841670 C14 C 0.260751280 0.264374210 0.684265360 C15 C -0.063430920 0.207872550 0.882158090 C16 C 0.170138270 0.198330960 0.615550200 C17 C 0.137138810 0.252553350 0.502128350 C18 C -0.127138380 0.318398710 0.822001890 C19 C -0.004849610 0.289321450 0.758632380 C20 C -0.219404230 0.292260770 0.916778520 C21 C -0.442100570 0.297984420 1.078331730 C22 C -0.407225070 0.237476510 1.111263230 C23 C 0.232189670 0.078123130 0.337258450 C24 C 0.197333830 0.138635810 0.304320360 C25 C 0.602511300 0.433785680 0.611263260 C26 C 0.637390040 0.373274060 0.644186760 N1 N 0.554802900 0.321511430 0.667467390 N2 N 0.493138910 0.428512580 0.609232600 N3 N -0.282355240 0.212674590 1.041769380 N4 N -0.344032130 0.319670010 0.983530820 N5 N 0.230113280 0.084970040 0.421452280 N6 N 0.168445110 0.191970380 0.363222440 O1 O -0.484028860 0.213545120 1.192280810 O2 O -0.547949760 0.324468970 1.131920220 O3 O 0.259380670 0.028261260 0.292367780 O4 O 0.195501460 0.139190930 0.231981280 O5 O 0.666633720 0.482352470 0.588821830 O6 O 0.730579410 0.371424300 0.649165280 H1 H 0.190908930 0.165832760 0.732320840 H2 H 0.393719470 0.221489960 0.712348120 H3 H 0.280741550 0.417538560 0.605644340 H4 H 0.225615310 0.098992690 0.584920000 H5 H 0.082490860 0.353960840 0.629931240 H6 H -0.039772580 0.165129010 0.906158210 H7 H 0.112631280 0.295045590 0.478224410 H8 H -0.152772910 0.361169210 0.799456800 H9 H 0.253289590 0.044697190 0.442252730 H10 H 0.145661680 0.231476900 0.340600870 H11 H -0.368443650 0.359578050 0.962871320 H12 H -0.260789790 0.172805240 1.064524040 H13 H 0.579027470 0.281984050 0.689025700 H14 H 0.471379450 0.468764480 0.587385440 #END data_TH5_02404 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.5982 _cell_length_b 34.4921 _cell_length_c 12.7788 _cell_angle_alpha 90.0 _cell_angle_beta 118.3024 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.442495520 0.105975590 0.475652590 C2 C 0.338293710 0.223648920 0.544488590 C3 C 0.401573580 0.051672000 0.603906140 C4 C 0.275980520 0.032800730 0.639958340 C5 C 0.225032230 0.160263120 0.461122940 C6 C 0.077096690 0.044846790 0.595557060 C7 C 0.537176080 0.211603760 0.588886250 C8 C 0.003600030 0.075777370 0.515060260 C9 C 0.322137470 0.102895340 0.340381550 C10 C 0.579706160 0.173607540 0.569096710 C11 C 0.074418480 0.128269960 0.393478600 C12 C 0.128578170 0.094242150 0.479951110 C13 C 0.260572390 0.088917380 0.141445440 C14 C 0.327820340 0.082173800 0.524430820 C15 C 0.391068250 0.089941130 0.263960670 C16 C 0.424274010 0.148195790 0.505603210 C17 C 0.181724280 0.197711370 0.480250760 C18 C -0.006896950 0.114049460 0.175109750 C19 C 0.122895460 0.114964500 0.295898800 C20 C 0.061693000 0.100965870 0.097042670 C21 C -0.011080040 0.087117540 -0.110089870 C22 C 0.206785780 0.073920260 -0.061448870 C23 C 0.663231960 0.276379790 0.676873590 C24 C 0.445361380 0.289573960 0.628246470 C25 C 0.014370880 -0.005474600 0.712590150 C26 C 0.232245240 -0.018668540 0.761237290 N1 N 0.342765300 0.001910780 0.719859270 N2 N -0.042498430 0.025245870 0.633850100 N3 N 0.322378000 0.076119720 0.060563280 N4 N -0.062879460 0.099460910 -0.025451780 N5 N 0.688181020 0.238372760 0.652292260 N6 N 0.302919650 0.261706910 0.566279230 O1 O 0.271410260 0.062468740 -0.125842610 O2 O -0.127969940 0.086654300 -0.215004220 O3 O 0.802118600 0.297869220 0.732573130 O4 O 0.402734250 0.322054220 0.643445840 O5 O -0.098353470 -0.020987060 0.741550880 O6 O 0.301046070 -0.045170800 0.830737190 H1 H 0.597143360 0.096609910 0.510177380 H2 H 0.555291000 0.042118960 0.638806380 H3 H -0.150593890 0.084875250 0.481223400 H4 H 0.734184710 0.164574910 0.603852960 H5 H -0.080224330 0.137638560 0.358956730 H6 H 0.544740320 0.080549880 0.297417690 H7 H 0.028287780 0.207328420 0.446261360 H8 H -0.161133270 0.123312510 0.139821570 H9 H 0.832549300 0.230094500 0.684900110 H10 H 0.160047130 0.270823900 0.534772180 H11 H -0.206906660 0.108067000 -0.058834650 H12 H 0.465592690 0.067329160 0.091309050 H13 H 0.486051620 -0.007111560 0.752702810 H14 H -0.186459350 0.033617890 0.602556770 #END data_TH5_02405 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.1517 _cell_length_b 13.738 _cell_length_c 17.844 _cell_angle_alpha 90.0 _cell_angle_beta 127.038 _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 0.042714920 0.103138220 0.790282370 C2 C 0.231323560 0.360373590 0.792309500 C3 C -0.103519570 0.121910090 0.842257240 C4 C -0.210547360 0.166240850 0.826938960 C5 C 0.047088450 0.257883020 0.724546640 C6 C -0.283062180 0.232643260 0.753057560 C7 C 0.303839820 0.293970710 0.866188760 C8 C -0.248622850 0.254786540 0.694419190 C9 C -0.013729300 0.058424580 0.694155330 C10 C 0.247272120 0.209025020 0.869035460 C11 C -0.091488060 0.226030990 0.653549060 C12 C -0.142845990 0.210705330 0.710037190 C13 C -0.057615070 -0.066046320 0.583445240 C14 C -0.070201620 0.144181370 0.784050970 C15 C 0.000773270 -0.036488540 0.676214610 C16 C 0.119734760 0.191361100 0.798560560 C17 C 0.102161340 0.341902400 0.721195240 C18 C -0.144319120 0.096385740 0.528376260 C19 C -0.086371610 0.124947700 0.620140110 C20 C -0.130122360 0.000356990 0.509564210 C21 C -0.178763910 -0.124838080 0.391989840 C22 C -0.099331460 -0.197579100 0.472923650 C23 C 0.497147750 0.396498130 0.939484430 C24 C 0.417705130 0.469245360 0.858556080 C25 C -0.431098870 0.258511540 0.793825530 C26 C -0.351655530 0.185776030 0.874764410 N1 N -0.248281550 0.146382510 0.883525100 N2 N -0.388751640 0.275014290 0.740408150 N3 N -0.046043870 -0.160829320 0.561496100 N4 N -0.186497420 -0.032194850 0.418377800 N5 N 0.431979120 0.315288350 0.935417540 N6 N 0.291508580 0.443915330 0.792299380 O1 O -0.084895400 -0.280882990 0.459543950 O2 O -0.230522010 -0.147545350 0.311182680 O3 O 0.608634470 0.409831940 1.001998540 O4 O 0.463001690 0.543192490 0.853652590 O5 O -0.523868700 0.298204500 0.778415040 O6 O -0.378230510 0.164877880 0.926793120 H1 H 0.099103260 0.051506240 0.847730610 H2 H -0.048033500 0.070606500 0.899645060 H3 H -0.305401830 0.306291910 0.637426320 H4 H 0.304255360 0.158095820 0.926540000 H5 H -0.147867910 0.277667170 0.596103460 H6 H 0.056700240 -0.088465340 0.732897330 H7 H 0.046875770 0.393776290 0.664314050 H8 H -0.200647820 0.147216540 0.470675120 H9 H 0.485565760 0.268012790 0.989214100 H10 H 0.240358470 0.492546730 0.739397610 H11 H -0.239153090 0.014930390 0.364291870 H12 H 0.006033640 -0.209604720 0.614115390 H13 H -0.196834920 0.098588360 0.937170680 H14 H -0.442045080 0.323114150 0.687343240 #END data_TH5_02406 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 21.9745 _cell_length_b 14.4391 _cell_length_c 9.8699 _cell_angle_alpha 90.0 _cell_angle_beta 90.0105 _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 0.249982040 1.179551110 0.596019320 C2 C 0.249952970 1.251306750 0.172640880 C3 C 0.147503610 1.125223270 0.701649400 C4 C 0.099702990 1.060998780 0.700418310 C5 C 0.249962850 1.140686010 0.354868050 C6 C 0.099703130 0.988375220 0.606160790 C7 C 0.249955040 1.323930210 0.266896420 C8 C 0.147502780 0.979901920 0.513033390 C9 C 0.305484410 1.116385740 0.609364690 C10 C 0.249959260 1.304535940 0.406003560 C11 C 0.249982510 1.045146220 0.421573830 C12 C 0.194498860 1.043594680 0.514947670 C13 C 0.400308700 1.061085090 0.700406890 C14 C 0.194499330 1.116348420 0.609377400 C15 C 0.352493650 1.125284760 0.701635750 C16 C 0.249963420 1.213440580 0.449294260 C17 C 0.249956500 1.159209850 0.217389270 C18 C 0.352498230 0.979968980 0.513015590 C19 C 0.305486030 1.043632540 0.514933620 C20 C 0.400311470 0.988465380 0.606144070 C21 C 0.498049200 0.928058570 0.695585590 C22 C 0.498047280 1.007612310 0.798843260 C23 C 0.249958660 1.441355510 0.083470590 C24 C 0.249950710 1.361798300 -0.019784250 C25 C 0.001979760 0.927939530 0.695565900 C26 C 0.001977250 1.007500300 0.798814290 N1 N 0.051233390 1.066768970 0.791164230 N2 N 0.051232750 0.926088170 0.608573530 N3 N 0.448787520 1.066873070 0.791166260 N4 N 0.448793920 0.926199820 0.608561310 N5 N 0.249950500 1.414482860 0.217849830 N6 N 0.249951950 1.273801810 0.035264320 O1 O 0.538405950 1.017240680 0.880641760 O2 O 0.538403750 0.871400960 0.691375110 O3 O 0.249971080 1.521551100 0.048886300 O4 O 0.249948920 1.375712310 -0.140392460 O5 O -0.038379250 0.871288840 0.691304830 O6 O -0.038387000 1.017140190 0.880564230 H1 H 0.249982820 1.236022580 0.669308880 H2 H 0.147068190 1.181185360 0.775036930 H3 H 0.147065440 0.923429990 0.440486220 H4 H 0.249958700 1.361264080 0.478128030 H5 H 0.249982210 0.988679680 0.348276110 H6 H 0.352928060 1.181246180 0.775025090 H7 H 0.249957640 1.103500590 0.143584450 H8 H 0.352937240 0.923499930 0.440463760 H9 H 0.249954730 1.467658410 0.284708910 H10 H 0.249948430 1.222088630 -0.034006290 H11 H 0.449423080 0.873389820 0.541099390 H12 H 0.449416290 1.118952200 0.859833830 H13 H 0.050600250 1.118854440 0.859820950 H14 H 0.050602690 0.873279530 0.541108820 #END data_TH5_02407 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 21.0834 _cell_length_b 21.0834 _cell_length_c 21.0834 _cell_angle_alpha 115.8829 _cell_angle_beta 115.8829 _cell_angle_gamma 115.8829 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.527862620 0.917329170 0.900780310 C2 C 0.721440170 0.879522980 0.936682980 C3 C 0.628863630 1.116276750 1.019608840 C4 C 0.688141760 1.208420360 1.046328260 C5 C 0.619775520 0.902289640 0.865796510 C6 C 0.710837960 1.207202420 0.992712340 C7 C 0.698741400 0.880736780 0.990295470 C8 C 0.674282830 1.113841260 0.912323700 C9 C 0.422352180 0.822450670 0.774387020 C10 C 0.636109330 0.892827850 0.981414700 C11 C 0.569867300 0.915074530 0.801552570 C12 C 0.615834530 1.023257080 0.886459210 C13 C 0.225666760 0.661231950 0.597290410 C14 C 0.593095360 1.024476350 0.940170430 C15 C 0.313494240 0.743135590 0.713401120 C16 C 0.597037870 0.903508390 0.919508040 C17 C 0.681529700 0.890396430 0.874129230 C18 C 0.358908100 0.740689450 0.606111620 C19 C 0.445088790 0.821227450 0.720672990 C20 C 0.248362010 0.660008510 0.543673090 C21 C 0.046688220 0.493781070 0.358620720 C22 C 0.021826650 0.495118910 0.417355830 C23 C 0.802452440 0.857301070 1.065852980 C24 C 0.827327190 0.855981700 1.007130280 C25 C 0.809901210 1.396764610 1.099652750 C26 C 0.785046030 1.398102230 1.158393290 N1 N 0.726101260 1.303040870 1.125759480 N2 N 0.770068890 1.300683010 1.021900120 N3 N 0.114463860 0.579380710 0.531895930 N4 N 0.158428340 0.577008340 0.428030810 N5 N 0.740095130 0.869665800 1.051634630 N6 N 0.784057340 0.867304580 0.947772140 O1 O -0.072252460 0.427058200 0.366465790 O2 O -0.026678420 0.424618200 0.258800720 O3 O 0.835349640 0.848135910 1.120445180 O4 O 0.880959690 0.845731240 1.012810200 O5 O 0.860739870 1.474516970 1.120419920 O6 O 0.815186850 1.476973600 1.228107690 H1 H 0.510214690 0.918274310 0.942470130 H2 H 0.611728650 1.118064760 1.061599430 H3 H 0.692291930 1.113746960 0.871310380 H4 H 0.619009690 0.893666450 1.023246390 H5 H 0.587519030 0.914127500 0.759865210 H6 H 0.295020030 0.743340450 0.754091790 H7 H 0.699565520 0.889346790 0.832949410 H8 H 0.375571490 0.738999390 0.563790890 H9 H 0.724372010 0.870386570 1.090814680 H10 H 0.801124190 0.866281100 0.909527850 H11 H 0.173513160 0.575059320 0.388138700 H12 H 0.096771360 0.579190670 0.569440560 H13 H 0.710356300 1.305146520 1.165193440 H14 H 0.787092560 1.301025770 0.983890080 #END data_TH5_02408 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 18.1185 _cell_length_b 18.1185 _cell_length_c 39.8873 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.171229860 0.398293670 0.368647300 C2 C -0.010889280 0.499179130 0.433801480 C3 C -0.126167540 0.291852310 0.329902580 C4 C -0.094324310 0.221590500 0.327400880 C5 C -0.093846950 0.400883540 0.418863370 C6 C -0.074131000 0.183083800 0.356470530 C7 C -0.031083900 0.537687210 0.404732820 C8 C -0.085757660 0.214799500 0.388072140 C9 C -0.236455660 0.383639560 0.392025280 C10 C -0.083029850 0.507414900 0.382636600 C11 C -0.133857280 0.327029480 0.422447210 C12 C -0.117214520 0.284171050 0.390313500 C13 C -0.362505710 0.386507280 0.410913670 C14 C -0.137445700 0.322746710 0.361191310 C15 C -0.309044160 0.404315430 0.386852520 C16 C -0.114076840 0.439460270 0.389741720 C17 C -0.042619680 0.430357540 0.440806090 C18 C -0.268636710 0.327269920 0.445023420 C19 C -0.216225760 0.345065570 0.421148210 C20 C -0.342312220 0.348005310 0.439984390 C21 C -0.471296170 0.349151700 0.460812500 C22 C -0.493416800 0.391331290 0.428967340 C23 C 0.053470320 0.640818740 0.418774140 C24 C 0.075598150 0.598630990 0.450616610 C25 C -0.028716850 0.077021400 0.323000100 C26 C -0.050832500 0.119206640 0.291155320 N1 N -0.081741600 0.187937000 0.296490300 N2 N -0.042623070 0.113344570 0.352801970 N3 N -0.436421970 0.406032140 0.406935360 N4 N -0.397303420 0.331450450 0.463250330 N5 N 0.001877380 0.605968600 0.398763030 N6 N 0.040992200 0.531376470 0.455074380 O1 O -0.556289070 0.410136250 0.423730390 O2 O -0.515741570 0.332805120 0.482103030 O3 O 0.079557310 0.700222100 0.411882620 O4 O 0.120127020 0.622882160 0.470251770 O5 O -0.001130740 0.016421420 0.321871990 O6 O -0.041664800 0.093755960 0.263495990 H1 H -0.186931300 0.428237170 0.346044000 H2 H -0.141603080 0.321194140 0.307244000 H3 H -0.069925900 0.184525930 0.410419260 H4 H -0.098278550 0.537676070 0.360202520 H5 H -0.118152550 0.297090640 0.445051310 H6 H -0.325256540 0.434133590 0.364435410 H7 H -0.026606790 0.401002330 0.463378280 H8 H -0.253584690 0.297479510 0.467614430 H9 H -0.012159370 0.634428390 0.377871280 H10 H 0.056125760 0.504216900 0.476164300 H11 H -0.383557430 0.303662950 0.484367560 H12 H -0.451838910 0.433859820 0.386068630 H13 H -0.096027750 0.215078340 0.275273870 H14 H -0.027752390 0.084867750 0.373569610 #END data_TH5_02409 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 45.1733 _cell_length_b 12.3434 _cell_length_c 12.7013 _cell_angle_alpha 90.0 _cell_angle_beta 109.3441 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.129263110 0.524459380 0.993120630 C2 C 0.051044660 0.572496100 1.110292880 C3 C 0.176524180 0.656820360 1.065903290 C4 C 0.200302860 0.699594300 1.157756860 C5 C 0.103307650 0.510329080 1.133694910 C6 C 0.203550960 0.664170580 1.265877580 C7 C 0.047795900 0.607916320 1.002171650 C8 C 0.183023220 0.585938570 1.282257980 C9 C 0.135507400 0.402813640 1.008839940 C10 C 0.072521350 0.594318030 0.959804100 C11 C 0.135273980 0.458900170 1.193221290 C12 C 0.159618890 0.544152700 1.191136580 C13 C 0.143815430 0.220650660 0.957383160 C14 C 0.156365330 0.579638890 1.082820240 C15 C 0.138002620 0.330219060 0.929263900 C16 C 0.100053380 0.545815610 1.025379250 C17 C 0.079022110 0.523436820 1.176163730 C18 C 0.144498750 0.259331630 1.145611610 C19 C 0.138760240 0.367324440 1.117154970 C20 C 0.147061370 0.185224880 1.065500850 C21 C 0.155780550 -0.004197460 1.017525020 C22 C 0.152223640 0.034609310 0.899085540 C23 C -0.006230700 0.673633130 0.972979660 C24 C -0.002670710 0.634840200 1.091427690 C25 C 0.248986900 0.786184270 1.348183350 C26 C 0.245427120 0.824995850 1.229741810 N1 N 0.221240990 0.777546960 1.145358550 N2 N 0.227532800 0.708928320 1.354803280 N3 N 0.146540630 0.144133420 0.880364130 N4 N 0.152827270 0.075507850 1.089803380 N5 N 0.019554560 0.656281660 0.939595270 N6 N 0.025846780 0.587659440 1.149036630 O1 O 0.154277020 -0.026745220 0.827806890 O2 O 0.160802730 -0.097878240 1.044924670 O3 O -0.029959310 0.716217770 0.913710720 O4 O -0.023431830 0.645117360 1.130846160 O5 O 0.269161310 0.821118330 1.429379360 O6 O 0.262633720 0.892273430 1.212260610 H1 H 0.126736640 0.552003270 0.909048150 H2 H 0.174212650 0.684791760 0.982550630 H3 H 0.185739620 0.559071390 1.366299850 H4 H 0.069766050 0.622026960 0.876000080 H5 H 0.137798030 0.431358280 1.277292420 H6 H 0.135528130 0.356804060 0.845331500 H7 H 0.081295630 0.496299490 1.259752600 H8 H 0.147049190 0.231069690 1.229068920 H9 H 0.016862180 0.682266540 0.861360920 H10 H 0.027847720 0.562495100 1.226962160 H11 H 0.155227860 0.048719140 1.167538640 H12 H 0.144249310 0.168507090 0.801944630 H13 H 0.219183650 0.803934950 1.067778730 H14 H 0.230169190 0.684146840 1.433377530 #END data_TH5_02410 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 24.4549 _cell_length_b 24.4549 _cell_length_c 24.4549 _cell_angle_alpha 117.9011 _cell_angle_beta 117.9011 _cell_angle_gamma 117.9011 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.447065380 0.704423180 0.207221810 C2 C 0.117659920 0.536277750 -0.041652010 C3 C 0.598399760 0.853562150 0.431944720 C4 C 0.610953340 0.865917710 0.500644090 C5 C 0.227945350 0.546218570 0.054664390 C6 C 0.502614270 0.759100590 0.433218810 C7 C 0.225995490 0.643090820 0.025768470 C8 C 0.381607880 0.639817770 0.297024220 C9 C 0.388150530 0.588541300 0.116066220 C10 C 0.335882750 0.701619100 0.108115030 C11 C 0.246559280 0.506734460 0.082435530 C12 C 0.370077400 0.628473300 0.229985620 C13 C 0.365947410 0.467923810 0.009149730 C14 C 0.478612910 0.735482800 0.297532750 C15 C 0.431320600 0.582159820 0.096780060 C16 C 0.336478150 0.653226730 0.122209340 C17 C 0.119092030 0.487874490 -0.026801890 C18 C 0.214523000 0.368410410 -0.038151080 C19 C 0.279612370 0.481528750 0.048514910 C20 C 0.257603230 0.361103440 -0.058282570 C21 C 0.229655660 0.231781570 -0.171632500 C22 C 0.348339220 0.348797100 -0.097766790 C23 C 0.117374000 0.637824930 -0.070380110 C24 C -0.001300490 0.520821250 -0.144228410 C25 C 0.633949200 0.888562090 0.639427310 C26 C 0.752628160 1.005578960 0.713289260 N1 N 0.729425590 0.982709010 0.636112840 N2 N 0.519558270 0.775791090 0.505501840 N3 N 0.405413240 0.456359240 -0.013884380 N4 N 0.195531130 0.249430350 -0.144514570 N5 N 0.220322060 0.688008420 0.008084920 N6 N 0.010457300 0.481090290 -0.122526370 O1 O 0.388368650 0.346243300 -0.112478050 O2 O 0.170823280 0.131750010 -0.247864030 O3 O 0.119816850 0.682274650 -0.080659880 O4 O -0.097722100 0.467802130 -0.216020500 O5 O 0.640868210 0.895388230 0.695134790 O6 O 0.858420160 1.109899950 0.830534220 H1 H 0.531304600 0.787479820 0.259647090 H2 H 0.682876100 0.936849480 0.485074020 H3 H 0.298351690 0.557732290 0.245766200 H4 H 0.419239890 0.784261080 0.159865530 H5 H 0.162314750 0.423676730 0.030005170 H6 H 0.515089190 0.664295750 0.148488160 H7 H 0.034716910 0.405139070 -0.079441780 H8 H 0.130549660 0.285164280 -0.090844410 H9 H 0.297822470 0.765071900 0.056129400 H10 H -0.068503890 0.403892920 -0.171847070 H11 H 0.117149400 0.171494920 -0.193913380 H12 H 0.483499740 0.532695620 0.034095210 H13 H 0.808534040 1.060715610 0.686149950 H14 H 0.442201150 0.699522680 0.458160350 #END data_TH5_02411 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 20.3843 _cell_length_b 25.7746 _cell_length_c 12.7475 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.957386680 0.170633040 0.958447660 C2 C 1.150025770 0.109313210 0.896819210 C3 C 0.867260580 0.155157230 0.817243610 C4 C 0.830407170 0.119359470 0.759183430 C5 C 1.037204780 0.099965530 0.948801870 C6 C 0.840066550 0.065996160 0.773765080 C7 C 1.140367730 0.162676370 0.882241010 C8 C 0.886590740 0.048374870 0.846419590 C9 C 0.943853130 0.153091440 1.070933300 C10 C 1.078640440 0.184697670 0.901145800 C11 C 0.975264400 0.071872690 0.985434170 C12 C 0.922754320 0.083971720 0.903391430 C13 C 0.913751800 0.161773250 1.252543390 C14 C 0.913076510 0.137431490 0.888784940 C15 C 0.924098520 0.184080060 1.153675870 C16 C 1.027528700 0.153424910 0.934194940 C17 C 1.097967600 0.077913300 0.930320270 C18 C 0.943433890 0.077300050 1.182858600 C19 C 0.953532250 0.099631900 1.085542940 C20 C 0.923415440 0.108410870 1.267127650 C21 C 0.892833000 0.114861260 1.455003930 C22 C 0.882249190 0.173317790 1.439028380 C23 C 1.256213840 0.174811320 0.827998230 C24 C 1.266792490 0.116352450 0.843958950 C25 C 0.755318790 0.044870600 0.640834060 C26 C 0.744741090 0.103328160 0.624854470 N1 N 0.783615730 0.135148870 0.686074990 N2 N 0.802327790 0.031776920 0.714319790 N3 N 0.893829390 0.191240830 1.338553370 N4 N 0.912551810 0.087870090 1.366806000 N5 N 1.193529000 0.192434970 0.848838860 N6 N 1.212239510 0.089064330 0.877087630 O1 O 0.865024600 0.201383520 1.509665920 O2 O 0.884414640 0.094224960 1.538945760 O3 O 1.299833890 0.203123140 0.799252010 O4 O 1.319223490 0.095959500 0.828497670 O5 O 0.724554450 0.012847720 0.592292740 O6 O 0.705168830 0.120008490 0.562992190 H1 H 0.949877550 0.212127100 0.947110150 H2 H 0.859401160 0.196383100 0.805361730 H3 H 0.893688110 0.006982990 0.857108530 H4 H 1.071683280 0.226049340 0.889617690 H5 H 0.982778720 0.030379130 0.996770150 H6 H 0.916479190 0.225428660 1.143222060 H7 H 1.105964850 0.036647400 0.941370500 H8 H 0.950777020 0.036031960 1.194984550 H9 H 1.187301910 0.231032380 0.837972160 H10 H 1.219959290 0.050590050 0.887268280 H11 H 0.919327520 0.049392730 1.378540490 H12 H 0.886656200 0.229834130 1.329227020 H13 H 0.776099440 0.173564730 0.674674400 H14 H 0.808756140 -0.006877970 0.723986800 #END data_TH5_02412 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 24.7744 _cell_length_b 17.6555 _cell_length_c 13.176 _cell_angle_alpha 90.0 _cell_angle_beta 30.6312 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.159764080 0.999466380 0.248162090 C2 C 0.312715930 1.205911340 -0.092934030 C3 C 0.125217250 0.897249000 0.165617950 C4 C 0.167867440 0.848452040 0.023368310 C5 C 0.314982480 1.073785750 -0.052116560 C6 C 0.277589750 0.846337730 -0.170334790 C7 C 0.202995280 1.208027040 0.100769470 C8 C 0.344776080 0.893019720 -0.221992280 C9 C 0.221848580 0.976668270 0.242523610 C10 C 0.149167550 1.142464330 0.218394530 C11 C 0.362829200 0.995554450 -0.110327780 C12 C 0.302018440 0.941014920 -0.080681130 C13 C 0.248448660 0.939268980 0.373179200 C14 C 0.192097970 0.943131910 0.113373240 C15 C 0.180168170 0.959182940 0.404159610 C16 C 0.205063100 1.075904620 0.141935400 C17 C 0.368729030 1.138231200 -0.169222500 C18 C 0.399725790 0.954959960 0.016558810 C19 C 0.331769840 0.974552740 0.048471000 C20 C 0.358171060 0.937159650 0.179478820 C21 C 0.390723740 0.898502550 0.305086200 C22 C 0.270527780 0.900815890 0.517277240 C23 C 0.195527410 1.344323430 0.067777220 C24 C 0.315722260 1.342004100 -0.144427020 C25 C 0.257745490 0.748661380 -0.272191910 C26 C 0.137548080 0.750982020 -0.060001770 N1 N 0.104015120 0.801043180 0.068198260 N2 N 0.316561660 0.796948140 -0.307031890 N3 N 0.210584490 0.921137320 0.530831090 N4 N 0.423133700 0.917054100 0.155604450 N5 N 0.150475810 1.276569530 0.170573220 N6 N 0.363020530 1.272472930 -0.204649530 O1 O 0.231739640 0.885861880 0.661350100 O2 O 0.452070080 0.881608310 0.272378460 O3 O 0.144539650 1.401528620 0.138741950 O4 O 0.364870050 1.397274360 -0.250264120 O5 O 0.297456970 0.707420080 -0.398840240 O6 O 0.077117620 0.711679790 -0.009872220 H1 H 0.074447340 1.001112390 0.398780610 H2 H 0.040168950 0.898448160 0.315152890 H3 H 0.429600410 0.890947890 -0.372353960 H4 H 0.064220810 1.144710220 0.368151590 H5 H 0.448145960 0.993914470 -0.260947580 H6 H 0.095352910 0.960643650 0.554707430 H7 H 0.453656050 1.137203230 -0.319356750 H8 H 0.484785140 0.953156140 -0.132784360 H9 H 0.071228950 1.278972420 0.310185620 H10 H 0.442238940 1.271817960 -0.344803170 H11 H 0.502543360 0.915279350 0.016593350 H12 H 0.131526450 0.922418250 0.671576880 H13 H 0.024618580 0.801950840 0.207473240 H14 H 0.395633730 0.794795020 -0.447508950 #END data_TH5_02413 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.9726 _cell_length_b 28.2834 _cell_length_c 17.3872 _cell_angle_alpha 90.0 _cell_angle_beta 68.42 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.397006360 1.109848490 0.070135310 C2 C 0.238079910 1.222320070 0.176723460 C3 C 0.388235850 1.066519780 -0.058106400 C4 C 0.391467220 1.069737360 -0.139756130 C5 C 0.350645770 1.190736310 0.072779390 C6 C 0.405161950 1.113474690 -0.180540450 C7 C 0.224386160 1.178583860 0.217509570 C8 C 0.415637250 1.154040290 -0.139716940 C9 C 0.472897460 1.131586080 0.063107690 C10 C 0.274283840 1.140745990 0.185530060 C11 C 0.422350740 1.190794230 -0.005344020 C12 C 0.412354170 1.150548770 -0.059131870 C13 C 0.592620220 1.137050870 0.080655550 C14 C 0.398636200 1.106732200 -0.018274420 C15 C 0.525403630 1.112423640 0.092200130 C16 C 0.336926430 1.146920650 0.113637970 C17 C 0.301687080 1.228266530 0.103914420 C18 C 0.552804430 1.199945430 0.010598150 C19 C 0.486616130 1.175403410 0.022252350 C20 C 0.606313070 1.180789570 0.039876640 C21 C 0.730363520 1.188466880 0.056047190 C22 C 0.715362340 1.140553830 0.100721380 C23 C 0.107723110 1.209096060 0.326572620 C24 C 0.122720430 1.257006800 0.281888300 C25 C 0.398390420 1.077390600 -0.307661430 C26 C 0.383382340 1.029478710 -0.262981370 N1 N 0.381370400 1.030309990 -0.182733410 N2 N 0.407897530 1.115035050 -0.261738040 N3 N 0.647407670 1.119329740 0.108753770 N4 N 0.673931330 1.204059100 0.029761630 N5 N 0.160423880 1.174258640 0.289745140 N6 N 0.186954010 1.258982670 0.210741180 O1 O 0.760065530 1.122904670 0.126814540 O2 O 0.787570020 1.210730380 0.044909040 O3 O 0.053579220 1.202600790 0.389421690 O4 O 0.081066410 1.290425480 0.307503790 O5 O 0.401554950 1.081590040 -0.377952000 O6 O 0.374035320 0.993761830 -0.296044400 H1 H 0.386356860 1.075840210 0.101850050 H2 H 0.377604060 1.032491760 -0.027094910 H3 H 0.426203760 1.187727110 -0.171847330 H4 H 0.263163340 1.107034440 0.217580300 H5 H 0.432995540 1.224804040 -0.037053770 H6 H 0.515354950 1.078590040 0.123848490 H7 H 0.311770690 1.262269720 0.072822290 H8 H 0.563954600 1.233829330 -0.020887170 H9 H 0.149792280 1.142885000 0.319887860 H10 H 0.196097380 1.290774810 0.181973530 H11 H 0.684614730 1.235679170 0.000426780 H12 H 0.638310390 1.087782200 0.138323670 H13 H 0.371421900 0.998481740 -0.154082530 H14 H 0.417736560 1.146373650 -0.291994550 #END data_TH5_02414 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 41.2633 _cell_length_b 41.2633 _cell_length_c 7.6305 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.107928950 0.389336640 0.435885980 C2 C 0.194836260 0.392976770 0.747460430 C3 C 0.094706250 0.335078390 0.277315310 C4 C 0.088151160 0.301868890 0.291957240 C5 C 0.139357650 0.377397340 0.699801350 C6 C 0.087416590 0.287113540 0.457389330 C7 C 0.195570780 0.407733080 0.582032850 C8 C 0.093237300 0.305551990 0.608351530 C9 C 0.082332320 0.403945310 0.557259390 C10 C 0.167964890 0.407269500 0.475120110 C11 C 0.106569840 0.362028860 0.742054760 C12 C 0.099689100 0.338313950 0.592713080 C13 C 0.039141310 0.439593110 0.644811030 C14 C 0.100424360 0.353096090 0.426982180 C15 C 0.061286870 0.428996080 0.517937040 C16 C 0.140093670 0.392179610 0.534072900 C17 C 0.166494900 0.377741430 0.806157620 C18 C 0.059818980 0.399473060 0.848977390 C19 C 0.081597080 0.389164190 0.722993400 C20 C 0.038408070 0.424839520 0.810246880 C21 C -0.006148470 0.460890870 0.908227440 C22 C -0.005344430 0.477053560 0.727001650 C23 C 0.252789490 0.424489050 0.623432800 C24 C 0.251985810 0.408321270 0.804648170 C25 C 0.074740950 0.233617120 0.325946600 C26 C 0.075548210 0.249780600 0.144721050 N1 N 0.082224380 0.282598160 0.145329570 N2 N 0.080801940 0.254014760 0.465792940 N3 N 0.017403200 0.464738450 0.611977430 N4 N 0.015983700 0.436159290 0.932454000 N5 N 0.224279400 0.422605680 0.528962030 N6 N 0.222855700 0.394023300 0.849423360 O1 O -0.023392530 0.498964310 0.688712410 O2 O -0.024870200 0.469332430 1.020907480 O3 O 0.276734850 0.437855380 0.568309140 O4 O 0.275262670 0.408214260 0.900490890 O5 O 0.069194290 0.205083480 0.343901060 O6 O 0.070677420 0.234712680 0.011688370 H1 H 0.108500710 0.400810590 0.307252370 H2 H 0.095217370 0.346265080 0.148631700 H3 H 0.092612760 0.293893670 0.735790260 H4 H 0.168789450 0.418763300 0.347278220 H5 H 0.106000470 0.350555820 0.870691090 H6 H 0.061655640 0.440581170 0.390273770 H7 H 0.166181560 0.366391390 0.934441020 H8 H 0.059052940 0.388216600 0.977446210 H9 H 0.225176450 0.433366030 0.409820360 H10 H 0.222692360 0.383469240 0.969198390 H11 H 0.015166780 0.425740590 1.052497440 H12 H 0.017648120 0.475630490 0.493094390 H13 H 0.082678380 0.292913000 0.024968040 H14 H 0.080191190 0.243019380 0.584359050 #END data_TH5_02415 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 17.424 _cell_length_b 11.654 _cell_length_c 15.7793 _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 0.518575460 0.911899220 0.862764460 C2 C 0.683540960 0.655081430 0.935442290 C3 C 0.463288160 0.901329430 0.709730810 C4 C 0.422685570 0.837704930 0.649170710 C5 C 0.554569300 0.718453990 0.907767440 C6 C 0.394999470 0.728126930 0.669371220 C7 C 0.711227260 0.764659130 0.915245080 C8 C 0.407889030 0.682057580 0.750151820 C9 C 0.462408990 0.912726110 0.937180180 C10 C 0.660066490 0.851511270 0.891169310 C11 C 0.467337250 0.709100860 0.900150410 C12 C 0.448020010 0.745433610 0.809541430 C13 C 0.386521260 0.993494430 1.049690830 C14 C 0.475754800 0.855210640 0.789304950 C15 C 0.438630370 1.007563330 0.982855710 C16 C 0.582305610 0.828229090 0.887531690 C17 C 0.604663680 0.632236820 0.931587630 C18 C 0.383235740 0.788294660 1.023284450 C19 C 0.434674700 0.802949530 0.957419680 C20 C 0.358839070 0.883916340 1.069895610 C21 C 0.279314450 0.962042510 1.186806460 C22 C 0.309641260 1.082080090 1.164674940 C23 C 0.845463600 0.704471220 0.942844920 C24 C 0.815134690 0.584428470 0.964962940 C25 C 0.339021240 0.704940120 0.525860820 C26 C 0.369355690 0.824974990 0.503729890 N1 N 0.408546040 0.880145040 0.568047180 N2 N 0.354915360 0.667876890 0.607177250 N3 N 0.360706530 1.086184440 1.097736520 N4 N 0.307084270 0.873914310 1.136878190 N5 N 0.790127080 0.783551820 0.919939520 N6 N 0.736494580 0.571288240 0.959071450 O1 O 0.289984510 1.166500950 1.203335420 O2 O 0.234381990 0.946461900 1.243894820 O3 O 0.912978730 0.727468570 0.945435970 O4 O 0.857382550 0.507411170 0.985970900 O5 O 0.303835200 0.647509440 0.475416590 O6 O 0.359449250 0.867545090 0.434844700 H1 H 0.540104970 0.997103580 0.847058670 H2 H 0.484473830 0.986075730 0.693449300 H3 H 0.386214020 0.597151480 0.765142760 H4 H 0.682093180 0.936043250 0.875659130 H5 H 0.445813450 0.623893910 0.915858080 H6 H 0.459710230 1.092761190 0.967732880 H7 H 0.583825350 0.547120130 0.947353920 H8 H 0.361458440 0.703841020 1.039443740 H9 H 0.810973210 0.862263360 0.905541360 H10 H 0.717354000 0.491737590 0.973837060 H11 H 0.286588180 0.795321070 1.152211860 H12 H 0.380198460 1.165849270 1.083895620 H13 H 0.428197560 0.959152140 0.552526580 H14 H 0.334572740 0.588630060 0.620833610 #END data_TH5_02416 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 12.3966 _cell_length_b 25.8177 _cell_length_c 19.533 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.499303650 0.360791120 0.728837170 C2 C 0.760612420 0.257007970 0.681301430 C3 C 0.528512640 0.426401120 0.828291460 C4 C 0.588907970 0.467679940 0.854752070 C5 C 0.674369570 0.340427250 0.677804240 C6 C 0.676218680 0.487629140 0.817540060 C7 C 0.673301290 0.237058020 0.718510960 C8 C 0.703227290 0.466319380 0.753829720 C9 C 0.466461590 0.381737170 0.658670350 C10 C 0.586073270 0.269126260 0.735391300 C11 C 0.660891630 0.397710780 0.659968060 C12 C 0.643194170 0.425583010 0.728094450 C13 C 0.347127220 0.403062010 0.565744430 C14 C 0.555724290 0.405598450 0.765373110 C15 C 0.363639800 0.382334420 0.631210260 C16 C 0.586901710 0.320441700 0.715082490 C17 C 0.760789890 0.309047540 0.660930280 C18 C 0.538351050 0.422248140 0.556744300 C19 C 0.553930530 0.401720790 0.621389620 C20 C 0.434438120 0.423007900 0.528530200 C21 C 0.315517130 0.445927750 0.431007330 C22 C 0.219872420 0.424076180 0.471772950 C23 C 0.758101790 0.150133900 0.723844130 C24 C 0.853753660 0.171989760 0.683087420 C25 C 0.714529930 0.552544750 0.907937990 C26 C 0.618889630 0.530688380 0.948704750 N1 N 0.564929690 0.490059570 0.917905470 N2 N 0.734063520 0.528703440 0.845821730 N3 N 0.245163940 0.404609350 0.535689710 N4 N 0.414299240 0.443245720 0.463599130 N5 N 0.676524720 0.185069440 0.737717300 N6 N 0.845653490 0.223713840 0.665632320 O1 O 0.129206250 0.424042850 0.449216670 O2 O 0.304530320 0.464107420 0.374494250 O3 O 0.754986540 0.105529090 0.742283260 O4 O 0.930334490 0.145595510 0.667578340 O5 O 0.768488180 0.588051170 0.929024600 O6 O 0.593173190 0.547981920 1.003758900 H1 H 0.431413760 0.345277910 0.757771360 H2 H 0.461075170 0.411245100 0.857508000 H3 H 0.770968890 0.482047450 0.725436340 H4 H 0.518884020 0.253298950 0.764213690 H5 H 0.728784990 0.413220150 0.631033560 H6 H 0.295501790 0.366992170 0.659590550 H7 H 0.828774250 0.324106040 0.632139150 H8 H 0.605390040 0.437785780 0.527508440 H9 H 0.614043080 0.170110420 0.764607880 H10 H 0.909276280 0.237569490 0.638786740 H11 H 0.476556900 0.457792910 0.436110980 H12 H 0.181323730 0.390343380 0.561945610 H13 H 0.502109590 0.476059840 0.945374850 H14 H 0.797335340 0.543520000 0.819544260 #END data_TH5_02417 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 24.8776 _cell_length_b 33.5715 _cell_length_c 13.3021 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.545679650 0.767521360 0.474057090 C2 C 0.533920960 0.643136260 0.398428120 C3 C 0.596298120 0.813737570 0.348685690 C4 C 0.599616560 0.829363450 0.251204060 C5 C 0.507239490 0.711641200 0.380580390 C6 C 0.561722300 0.818302350 0.178376840 C7 C 0.571813670 0.654196690 0.471257310 C8 C 0.520471120 0.791602910 0.202954220 C9 C 0.488126580 0.778355360 0.503593830 C10 C 0.577345310 0.694280610 0.498743250 C11 C 0.475548130 0.747049820 0.339274850 C12 C 0.517494270 0.776321340 0.299343340 C13 C 0.417248480 0.804866280 0.606806330 C14 C 0.555456390 0.787403090 0.372302740 C15 C 0.471937580 0.797030340 0.591179150 C16 C 0.545201550 0.722721860 0.453539430 C17 C 0.501517750 0.672147440 0.353006970 C18 C 0.396109100 0.774893110 0.445456410 C19 C 0.450163280 0.767272990 0.430636860 C20 C 0.379353670 0.793802830 0.533983140 C21 C 0.304522380 0.820615660 0.636957060 C22 C 0.346034350 0.832733900 0.716733360 C23 C 0.601081710 0.584099280 0.493079320 C24 C 0.559574630 0.571983250 0.413289970 C25 C 0.605477830 0.861027230 0.050134260 C26 C 0.646992060 0.873141770 0.129911650 N1 N 0.639971180 0.856000950 0.223445510 N2 N 0.566565670 0.834573680 0.082368530 N3 N 0.398785170 0.823609550 0.693731700 N4 N 0.325377030 0.802176560 0.552663740 N5 N 0.603193130 0.624349400 0.514473380 N6 N 0.529786750 0.602923380 0.373400180 O1 O 0.333173220 0.849069890 0.793921780 O2 O 0.257078660 0.826862200 0.647675170 O3 O 0.629705680 0.559983690 0.533900860 O4 O 0.553622470 0.537774260 0.387627790 O5 O 0.607007350 0.873831620 -0.034624220 O6 O 0.683111890 0.896036060 0.111615870 H1 H 0.575144960 0.776121210 0.530686740 H2 H 0.625834650 0.822494220 0.404505440 H3 H 0.491341250 0.783233210 0.146020010 H4 H 0.606802610 0.702527140 0.555200690 H5 H 0.446083730 0.738446880 0.282646580 H6 H 0.500946220 0.805716760 0.648027820 H7 H 0.472305630 0.663269390 0.296714170 H8 H 0.366448200 0.766450280 0.389559220 H9 H 0.630731420 0.631882990 0.567186980 H10 H 0.502600400 0.594483440 0.320922800 H11 H 0.297542500 0.794364840 0.500758120 H12 H 0.425680340 0.831771890 0.747007630 H13 H 0.667633550 0.864262000 0.275229760 H14 H 0.539495480 0.826863530 0.028973600 #END data_TH5_02418 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 22.1446 _cell_length_b 12.987 _cell_length_c 13.0054 _cell_angle_alpha 90.0 _cell_angle_beta 113.7471 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.296423690 0.681027590 0.197032420 C2 C 0.377331220 0.408227620 0.392055810 C3 C 0.178705500 0.737432070 0.173035680 C4 C 0.136983740 0.768221570 0.224644650 C5 C 0.348443150 0.587860050 0.374567880 C6 C 0.161600860 0.776622460 0.341902040 C7 C 0.352716660 0.399826650 0.274799820 C8 C 0.227964760 0.754239640 0.407673020 C9 C 0.352696950 0.758853870 0.244727510 C10 C 0.325816680 0.486193740 0.207236390 C11 C 0.341983480 0.696573990 0.414042920 C12 C 0.268799930 0.723900240 0.356051240 C13 C 0.431012990 0.885707270 0.241289040 C14 C 0.244138620 0.715486180 0.238581760 C15 C 0.379211880 0.817543240 0.184387200 C16 C 0.323782590 0.579443580 0.257099820 C17 C 0.375074040 0.503005140 0.441876530 C18 C 0.428476890 0.834346470 0.419022670 C19 C 0.377360550 0.767267620 0.362197460 C20 C 0.455633470 0.894103470 0.358546540 C21 C 0.537505730 1.025260830 0.360488930 C22 C 0.510536620 1.016060420 0.232038720 C23 C 0.381355460 0.214276200 0.287339000 C24 C 0.408314600 0.223476940 0.415789850 C25 C 0.052295080 0.831344090 0.333025530 C26 C 0.025326780 0.822133210 0.204575030 N1 N 0.070651170 0.791232120 0.162522620 N2 N 0.118337160 0.807504180 0.389665920 N3 N 0.459505130 0.946624770 0.184533030 N4 N 0.507200330 0.962886390 0.411679020 N5 N 0.355963770 0.304052720 0.228853060 N6 N 0.403650750 0.320328440 0.455993580 O1 O 0.532626260 1.066217160 0.177024190 O2 O 0.582055390 1.083095500 0.412485090 O3 O 0.382443230 0.133996070 0.241320130 O4 O 0.431855220 0.150859670 0.476786410 O5 O 0.017905700 0.857582530 0.380559830 O6 O -0.031532560 0.840687510 0.145093070 H1 H 0.277283360 0.674493280 0.105856710 H2 H 0.159156460 0.731174790 0.082201270 H3 H 0.246526820 0.760983730 0.498378010 H4 H 0.306893330 0.478862010 0.116547930 H5 H 0.361125580 0.703100460 0.505219450 H6 H 0.360513360 0.811627590 0.093600610 H7 H 0.394264490 0.508681610 0.532727230 H8 H 0.447896860 0.841428640 0.509776810 H9 H 0.338382740 0.296798680 0.144294800 H10 H 0.421615030 0.325206840 0.540784610 H11 H 0.525496520 0.969794200 0.496330670 H12 H 0.442248070 0.941396540 0.099834750 H13 H 0.052161540 0.785499890 0.077755450 H14 H 0.135402130 0.813917060 0.474248120 #END data_TH5_02419 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 22.8238 _cell_length_b 63.6893 _cell_length_c 9.2492 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.594554690 0.465515070 0.576937810 C2 C 0.762891330 0.435162560 0.597549440 C3 C 0.579462820 0.493904780 0.377978130 C4 C 0.578902280 0.498782660 0.230255610 C5 C 0.667581840 0.440255750 0.492232580 C6 C 0.590980240 0.483166120 0.127693400 C7 C 0.750813240 0.450778380 0.700114430 C8 C 0.603633100 0.462655600 0.172746540 C9 C 0.551564480 0.447137480 0.583728190 C10 C 0.696704510 0.461170510 0.698392690 C11 C 0.616908210 0.436613170 0.387125190 C12 C 0.604095980 0.457977130 0.318756980 C13 C 0.469382950 0.427049790 0.669628280 C14 C 0.591995020 0.473621800 0.421504430 C15 C 0.504781850 0.444988210 0.677598830 C16 C 0.655482310 0.455900170 0.594980630 C17 C 0.720873520 0.429921470 0.493152790 C18 C 0.528953180 0.413737920 0.472381270 C19 C 0.563665300 0.431492240 0.480984250 C20 C 0.481462890 0.411432530 0.567073730 C21 C 0.397314590 0.389997160 0.650805230 C22 C 0.384082800 0.407104840 0.763152810 C23 C 0.848486640 0.446255980 0.813493970 C24 C 0.861720040 0.429150560 0.701128200 C25 C 0.578067170 0.508372030 -0.074239750 C26 C 0.564840840 0.525479720 0.038114020 N1 N 0.566549860 0.518971710 0.180582060 N2 N 0.589947460 0.488720550 -0.018095240 N3 N 0.421700560 0.424104760 0.761647460 N4 N 0.445102730 0.393851420 0.562987330 N5 N 0.793888790 0.455484290 0.801970410 N6 N 0.817283750 0.425233080 0.603296640 O1 O 0.343587740 0.405687260 0.846551370 O2 O 0.367836990 0.374328890 0.640589160 O3 O 0.883539890 0.451204510 0.905106910 O4 O 0.907800920 0.419849940 0.699114780 O5 O 0.578023200 0.511962500 -0.202400690 O6 O 0.553783430 0.543323760 0.003559880 H1 H 0.585164150 0.477657780 0.656689940 H2 H 0.570051050 0.506109340 0.456492040 H3 H 0.612923510 0.450682850 0.092471880 H4 H 0.687794640 0.473235900 0.778271290 H5 H 0.626302850 0.424470130 0.307378470 H6 H 0.495052250 0.456985270 0.757383300 H7 H 0.730661680 0.417808840 0.414244890 H8 H 0.537926680 0.401555910 0.393389960 H9 H 0.785796430 0.466726590 0.876736680 H10 H 0.826636650 0.413923030 0.529923480 H11 H 0.453279440 0.382441070 0.489494580 H12 H 0.412435150 0.435248720 0.836282710 H13 H 0.557749930 0.530416490 0.253379250 H14 H 0.598584420 0.477610610 -0.093426850 #END data_TH5_02420 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 12.8634 _cell_length_b 35.3614 _cell_length_c 18.9969 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.783087150 0.480150020 0.220171010 C2 C 0.538073020 0.422697700 0.331516240 C3 C 0.970194100 0.452790510 0.231386130 C4 C 1.036999780 0.421986280 0.221065310 C5 C 0.658256680 0.428617260 0.235136700 C6 C 0.998804190 0.388299510 0.192007790 C7 C 0.576264990 0.456384810 0.360572710 C8 C 0.893762640 0.385381370 0.173242770 C9 C 0.737475290 0.485521690 0.146543610 C10 C 0.656001880 0.476246340 0.326533300 C11 C 0.712396710 0.417805340 0.166394320 C12 C 0.828365350 0.415920320 0.183611070 C13 C 0.687195200 0.519096750 0.041812860 C14 C 0.866630470 0.449668240 0.212719810 C15 C 0.731650520 0.519011980 0.109152260 C16 C 0.696519610 0.462364780 0.264246440 C17 C 0.579574490 0.408835750 0.268387940 C18 C 0.655209440 0.451605180 0.051009700 C19 C 0.699206880 0.451774330 0.117434180 C20 C 0.648992940 0.485410800 0.012756950 C21 C 0.595389290 0.518441300 -0.096558660 C22 C 0.637234830 0.555343060 -0.064728110 C23 C 0.454152880 0.451864110 0.461271150 C24 C 0.412321000 0.414958840 0.429443930 C25 C 1.172622930 0.358185150 0.199270020 C26 C 1.214462760 0.395086750 0.231106660 N1 N 1.142016160 0.423632130 0.238968150 N2 N 1.068026410 0.358376020 0.182681020 N3 N 0.679407250 0.552062350 0.001896100 N4 N 0.605400110 0.486807790 -0.054388360 N5 N 0.532696600 0.469127200 0.423450670 N6 N 0.458707300 0.403872600 0.367161320 O1 O 0.633280250 0.585017790 -0.096034140 O2 O 0.556589870 0.517371640 -0.154387650 O3 O 0.420395250 0.464709360 0.515531560 O4 O 0.343721290 0.397054870 0.457192490 O5 O 1.227712160 0.331038720 0.189597740 O6 O 1.304408010 0.398683120 0.247965400 H1 H 0.812784340 0.506344110 0.242766060 H2 H 1.000546560 0.478740760 0.253916150 H3 H 0.864979960 0.359176580 0.150789100 H4 H 0.685015380 0.502295870 0.349471500 H5 H 0.682693580 0.391611130 0.143803280 H6 H 0.760991940 0.545243340 0.131162720 H7 H 0.549452220 0.382731570 0.246337370 H8 H 0.625403980 0.425683300 0.028035800 H9 H 0.559477690 0.493415430 0.445069270 H10 H 0.430335020 0.379505940 0.346816740 H11 H 0.577484460 0.462704460 -0.076066180 H12 H 0.706654240 0.576611360 0.022186580 H13 H 1.170724420 0.447773130 0.260016930 H14 H 1.041574200 0.333865810 0.161755590 #END data_TH5_02421 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 25.6085 _cell_length_b 25.6085 _cell_length_c 25.6085 _cell_angle_alpha 119.0376 _cell_angle_beta 119.0376 _cell_angle_gamma 119.0376 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.681779660 0.057544150 0.829198020 C2 C 0.822815290 0.373034500 1.017099020 C3 C 0.880154960 0.161265560 0.934666980 C4 C 1.051117970 0.296820040 1.078643990 C5 C 0.865671800 0.320519170 1.057860100 C6 C 1.197569970 0.459576130 1.255623090 C7 C 0.676360520 0.210277250 0.840119400 C8 C 1.173213180 0.486949900 1.288810350 C9 C 0.655563020 0.033006710 0.863766560 C10 C 0.624599500 0.102258260 0.772007260 C11 C 0.952820280 0.358759870 1.156735900 C12 C 1.004025010 0.352454290 1.145924440 C13 C 0.504694430 -0.126787780 0.794638110 C14 C 0.857307610 0.189402610 0.968625260 C15 C 0.507535840 -0.127599810 0.740996860 C16 C 0.718955080 0.157469740 0.880562030 C17 C 0.917666460 0.427948700 1.126158470 C18 C 0.800579260 0.198074890 1.095129510 C19 C 0.802276670 0.196056110 1.041063880 C20 C 0.651139560 0.035965460 0.971612560 C21 C 0.502492920 -0.121125300 0.908646060 C22 C 0.342065770 -0.299415140 0.714776350 C23 C 0.625305210 0.256772490 0.789807360 C24 C 0.785753220 0.435077260 0.983689690 C25 C 1.404210000 0.577937380 1.377313300 C26 C 1.243779930 0.399649590 1.183439970 N1 N 1.081520100 0.275409040 1.051885350 N2 N 1.365218520 0.590690970 1.394718080 N3 N 0.358872920 -0.284821960 0.676287940 N4 N 0.642556650 0.030455330 1.019112530 N5 N 0.585894060 0.160940420 0.736435130 N6 N 0.869586190 0.476214940 1.079262660 O1 O 0.210970460 -0.441756800 0.604529360 O2 O 0.505064290 -0.114929210 0.959921720 O3 O 0.540259670 0.204892760 0.691749540 O4 O 0.834395250 0.531758640 1.047167820 O5 O 1.553488360 0.697891500 1.504837190 O6 O 1.259401550 0.371072500 1.149441600 H1 H 0.567900590 -0.069010910 0.691582760 H2 H 0.767676000 0.035766720 0.798171880 H3 H 1.287475620 0.613435960 1.426317220 H4 H 0.511033970 -0.023488620 0.634819960 H5 H 1.066696560 0.485316590 1.294348910 H6 H 0.393475940 -0.254325150 0.603680080 H7 H 1.030837130 0.554180140 1.262971070 H8 H 0.913247880 0.323327550 1.231807670 H9 H 0.479845940 0.043751960 0.608360390 H10 H 0.975067630 0.594098790 1.206799550 H11 H 0.747312380 0.146925540 1.146454880 H12 H 0.252113430 -0.403412860 0.548025860 H13 H 0.977051790 0.158599470 0.924812960 H14 H 1.472262510 0.708936450 1.523249480 #END data_TH5_02422 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 21.4882 _cell_length_b 10.5877 _cell_length_c 24.774 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.283009230 0.399717510 0.552169080 C2 C 0.349082800 0.085181400 0.458119420 C3 C 0.202544170 0.352473530 0.628055680 C4 C 0.188958690 0.288000840 0.676024930 C5 C 0.347638970 0.212287300 0.538587140 C6 C 0.233671290 0.208792520 0.699515380 C7 C 0.304372300 0.164390830 0.434628000 C8 C 0.292015220 0.193971090 0.675060350 C9 C 0.342874680 0.469351590 0.567179250 C10 C 0.281242960 0.268163730 0.463433880 C11 C 0.365759810 0.253124540 0.595642620 C12 C 0.305035790 0.257950860 0.627719600 C13 C 0.412769180 0.645669880 0.575798360 C14 C 0.260242810 0.337304360 0.604187280 C15 C 0.355166110 0.596372170 0.559706740 C16 C 0.302846530 0.291638320 0.515053870 C17 C 0.370713800 0.109659810 0.510441810 C18 C 0.444640200 0.437873630 0.606706230 C19 C 0.387669330 0.389999620 0.590710420 C20 C 0.457483550 0.566461050 0.599285300 C21 C 0.531618040 0.744498980 0.609274560 C22 C 0.482636190 0.831267920 0.583543850 C23 C 0.303778230 0.037095380 0.350578940 C24 C 0.352753300 -0.049683510 0.376315080 C25 C 0.162278910 0.154234870 0.774654720 C26 C 0.113296250 0.240996790 0.748919410 N1 N 0.131539570 0.299933830 0.701732140 N2 N 0.218153190 0.146494770 0.747236050 N3 N 0.427530960 0.772966780 0.569188870 N4 N 0.514150320 0.619526040 0.614684700 N5 N 0.284181060 0.136482610 0.382490770 N6 N 0.370795210 -0.016950050 0.427994810 O1 O 0.491964390 0.942487610 0.576485450 O2 O 0.581748860 0.783435020 0.623661300 O3 O 0.284018640 0.019130410 0.305613790 O4 O 0.373790500 -0.139955050 0.352794150 O5 O 0.152317200 0.097098000 0.815930130 O6 O 0.062522940 0.256134440 0.768750800 H1 H 0.248242670 0.461307030 0.533902220 H2 H 0.167604360 0.413565690 0.610203070 H3 H 0.326298380 0.132426630 0.693574780 H4 H 0.246637220 0.328892300 0.444878930 H5 H 0.400526810 0.191529910 0.613905740 H6 H 0.320873840 0.658500600 0.541564820 H7 H 0.405333730 0.047759840 0.528255120 H8 H 0.479575910 0.377368610 0.624926510 H9 H 0.251905890 0.192844500 0.364993530 H10 H 0.403090640 -0.074993160 0.444427660 H11 H 0.546902040 0.563497270 0.631704830 H12 H 0.395705950 0.831333220 0.552281420 H13 H 0.098775070 0.356791210 0.685240580 H14 H 0.249967410 0.088965780 0.764674780 #END data_TH5_02423 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.0721 _cell_length_b 7.4343 _cell_length_c 51.9473 _cell_angle_alpha 90.0 _cell_angle_beta 28.7615 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.548021130 0.532421960 0.142316590 C2 C 0.007516680 0.670936540 0.287906620 C3 C 0.741671700 0.661840930 0.053239630 C4 C 0.807021680 0.814444750 0.023025750 C5 C 0.306538010 0.738579140 0.215103250 C6 C 0.760445330 0.986678220 0.044176540 C7 C 0.054090260 0.498702150 0.266757480 C8 C 0.648466430 1.006487770 0.095563800 C9 C 0.600340900 0.567937610 0.156044060 C10 C 0.228200720 0.446522080 0.219451020 C11 C 0.461819110 0.851176790 0.181461400 C12 C 0.584558460 0.855155200 0.125112060 C13 C 0.723418370 0.503860510 0.164188700 C14 C 0.631221820 0.682610450 0.103922580 C15 C 0.684651790 0.450045590 0.149504140 C16 C 0.353196670 0.566035040 0.193915070 C17 C 0.135001890 0.791177490 0.261773130 C18 C 0.591435690 0.794680420 0.191832910 C19 C 0.553674980 0.740480140 0.177235010 C20 C 0.676832060 0.676088260 0.185342920 C21 C 0.801533290 0.618108160 0.194722300 C22 C 0.852561020 0.429437690 0.171550560 C23 C -0.251960830 0.420901900 0.340818790 C24 C -0.302979700 0.609586410 0.363984550 C25 C 0.939435010 1.130630250 -0.038214040 C26 C 0.990446510 0.941954730 -0.061382180 N1 N 0.918732730 0.801064380 -0.028252080 N2 N 0.828506260 1.134704090 0.012719910 N3 N 0.808194290 0.390319280 0.158430560 N4 N 0.717943420 0.723948210 0.199411420 N5 N -0.076989960 0.383495390 0.294079710 N6 N -0.167210910 0.717130260 0.335050990 O1 O 0.926220160 0.323508320 0.165356560 O2 O 0.832708000 0.669372750 0.207823920 O3 O -0.358000510 0.313564880 0.362170020 O4 O -0.451521670 0.659455650 0.404632050 O5 O 0.992971460 1.265271690 -0.062993980 O6 O 1.086468510 0.919403330 -0.105462200 H1 H 0.584233420 0.398496330 0.125871700 H2 H 0.778540460 0.529120200 0.036493570 H3 H 0.613218870 1.140421360 0.111564320 H4 H 0.262876630 0.312884450 0.203413710 H5 H 0.425593340 0.985098910 0.197909770 H6 H 0.721281510 0.316426530 0.133165850 H7 H 0.097569440 0.924192560 0.278481920 H8 H 0.555936960 0.927707140 0.208246800 H9 H -0.045337060 0.258669210 0.279290310 H10 H -0.202819920 0.841062870 0.350804040 H11 H 0.685125630 0.847897090 0.214739030 H12 H 0.842640140 0.265517270 0.143212010 H13 H 0.953511580 0.677561990 -0.044058870 H14 H 0.796034050 1.259952940 0.027457340 #END data_TH5_02424 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 18.3006 _cell_length_b 12.2476 _cell_length_c 24.1065 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.703005580 0.699996700 0.437291250 C2 C 0.558588780 0.422661350 0.432669110 C3 C 0.761152260 0.750515950 0.532422240 C4 C 0.805232890 0.718264580 0.577036130 C5 C 0.678201060 0.503820190 0.435996970 C6 C 0.836920820 0.614064510 0.577485610 C7 C 0.526900590 0.526859960 0.432217610 C8 C 0.824559440 0.542005880 0.533322640 C9 C 0.753678440 0.680213850 0.387893970 C10 C 0.571337220 0.619986500 0.433671040 C11 C 0.761650090 0.507151140 0.438122880 C12 C 0.780979110 0.574495910 0.489456190 C13 C 0.817283440 0.721873240 0.303173930 C14 C 0.749235110 0.678885150 0.489005370 C15 C 0.769366630 0.752973720 0.345669160 C16 C 0.646455720 0.608207260 0.435546010 C17 C 0.634748110 0.411475420 0.434573290 C18 C 0.832769090 0.544463360 0.346564470 C19 C 0.785421830 0.575823890 0.388342860 C20 C 0.848967530 0.617671170 0.303620920 C21 C 0.916018630 0.655739810 0.216319180 C22 C 0.881308010 0.769887320 0.215828470 C23 C 0.402123360 0.448079470 0.428753680 C24 C 0.436836720 0.333932270 0.429253450 C25 C 0.896107140 0.649767490 0.668254880 C26 C 0.861389400 0.763911530 0.667764520 N1 N 0.818993500 0.787266480 0.621835340 N2 N 0.880376370 0.585416440 0.622706850 N3 N 0.834941450 0.792046790 0.259650100 N4 N 0.896316060 0.590189940 0.260514950 N5 N 0.450912690 0.534141260 0.430305220 N6 N 0.512296980 0.332294920 0.431174880 O1 O 0.893909300 0.835206990 0.179565050 O2 O 0.957547450 0.625969450 0.180470080 O3 O 0.336765880 0.461046020 0.427117080 O4 O 0.400399900 0.251799790 0.428040190 O5 O 0.934366920 0.619003120 0.705937670 O6 O 0.870718400 0.828240750 0.705041460 H1 H 0.678364420 0.781018660 0.436940900 H2 H 0.736881990 0.831360750 0.532478620 H3 H 0.849345900 0.461525130 0.534076760 H4 H 0.546255920 0.700273610 0.433308140 H5 H 0.786285920 0.426125560 0.438472660 H6 H 0.745132300 0.833829880 0.344933100 H7 H 0.658727320 0.330439370 0.434904930 H8 H 0.857587780 0.463990970 0.346520130 H9 H 0.427238360 0.608849270 0.429954600 H10 H 0.534389540 0.256512140 0.431480710 H11 H 0.919620500 0.515220780 0.260277510 H12 H 0.812478350 0.867568370 0.258763600 H13 H 0.796472600 0.862768100 0.622098310 H14 H 0.903628490 0.510430890 0.623616540 #END data_TH5_02425 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.2123 _cell_length_b 19.9196 _cell_length_c 54.4898 _cell_angle_alpha 90.0 _cell_angle_beta 154.2295 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.244246800 1.071254500 0.439441840 C2 C 0.213423910 1.280288190 0.452525720 C3 C -0.037411540 0.989505340 0.400453070 C4 C -0.267718950 0.971820440 0.355644210 C5 C 0.066583300 1.182773380 0.399525690 C6 C -0.452463520 1.009977740 0.305924980 C7 C 0.398172120 1.242132390 0.502245060 C8 C -0.407093740 1.065860840 0.300963330 C9 C 0.240020210 1.073065630 0.410477080 C10 C 0.416685390 1.173845630 0.500429850 C11 C -0.097661740 1.141873680 0.347426010 C12 C -0.179269150 1.082963770 0.345393410 C13 C 0.366626980 1.048537700 0.397009790 C14 C 0.005809190 1.044736680 0.395202060 C15 C 0.395166590 1.041823660 0.428662380 C16 C 0.251662080 1.144548080 0.449334610 C17 C 0.046990270 1.250199370 0.400937130 C18 C 0.025505300 1.118183060 0.329176410 C19 C 0.054946820 1.111293940 0.360668940 C20 C 0.181893520 1.086698550 0.347292840 C21 C 0.303733080 1.063195620 0.331080920 C22 C 0.506105610 1.021394030 0.385544790 C23 C 0.558209060 1.340867010 0.559205640 C24 C 0.355809900 1.382664390 0.504738530 C25 C -0.743054450 0.936614910 0.262829280 C26 C -0.540672890 0.894818270 0.317296600 N1 N -0.320913100 0.916648330 0.358741800 N2 N -0.678788910 0.990564550 0.262429260 N3 N 0.518002830 1.018098550 0.413443450 N4 N 0.160151110 1.092024080 0.317135350 N5 N 0.559727980 1.274128150 0.552616240 N6 N 0.201858160 1.348042400 0.456304180 O1 O 0.644361250 0.993526940 0.402518640 O2 O 0.273366600 1.070143870 0.302675370 O3 O 0.704977230 1.364978450 0.604435470 O4 O 0.333937380 1.441596160 0.504589160 O5 O -0.943706460 0.922992840 0.223331080 O6 O -0.572712490 0.846377920 0.323179380 H1 H 0.387902700 1.041585980 0.478102910 H2 H 0.104341800 0.959630530 0.438758430 H3 H -0.551364980 1.095063270 0.262293780 H4 H 0.560372660 1.144757630 0.539161920 H5 H -0.241310080 1.171546680 0.308767370 H6 H 0.538754390 1.012169880 0.467087010 H7 H -0.095343930 1.280186630 0.362693180 H8 H -0.116913280 1.147611600 0.290628690 H9 H 0.694117800 1.247220630 0.588871150 H10 H 0.069410270 1.376240480 0.420749860 H11 H 0.027582540 1.119415800 0.281142590 H12 H 0.652255550 0.990382720 0.449259030 H13 H -0.189314380 0.888616290 0.394386950 H14 H -0.814012440 1.017636410 0.226264050 #END data_TH5_02426 loop_ _symmetry_equiv_pos_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 15.1664 _cell_length_b 18.0811 _cell_length_c 10.1087 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.699955570 0.538248930 0.827104030 C2 C 0.864797080 0.471551270 0.501551680 C3 C 0.766707300 0.629927160 0.998490360 C4 C 0.803889740 0.699581720 1.022574290 C5 C 0.770972190 0.558830460 0.613067010 C6 C 0.815160090 0.749809960 0.918300560 C7 C 0.853524830 0.421322010 0.605821520 C8 C 0.789262390 0.730435350 0.789833620 C9 C 0.613203050 0.558941280 0.759608090 C10 C 0.800569830 0.440167040 0.714292330 C11 C 0.720814280 0.631206480 0.634121700 C12 C 0.752623600 0.661572970 0.766936270 C13 C 0.456839370 0.557901700 0.719799750 C14 C 0.741331230 0.611254520 0.871398980 C15 C 0.530048360 0.533310110 0.792017460 C16 C 0.759681130 0.508511240 0.717527010 C17 C 0.823125200 0.540679670 0.505637270 C18 C 0.552600190 0.633811510 0.583353820 C19 C 0.624493600 0.609258300 0.655142340 C20 C 0.468109610 0.608125690 0.615520380 C21 C 0.307462270 0.609411360 0.569617050 C22 C 0.295116600 0.554391080 0.683847580 C23 C 0.949694830 0.328998500 0.495739350 C24 C 0.962049930 0.384026110 0.381519870 C25 C 0.880196050 0.843197970 1.069241960 C26 C 0.867856220 0.788172480 1.183467880 N1 N 0.830596580 0.721178780 1.148769980 N2 N 0.852430470 0.818477400 0.946777960 N3 N 0.371610220 0.533813420 0.748358190 N4 N 0.393442980 0.631102740 0.546349970 N5 N 0.896218930 0.353186270 0.597616160 N6 N 0.918048570 0.450484280 0.395626240 O1 O 0.223417290 0.531010870 0.714527340 O2 O 0.246046850 0.631878970 0.505146070 O3 O 0.984471220 0.268940910 0.495801920 O4 O 1.007128230 0.369817310 0.286431050 O5 O 0.911991610 0.903683200 1.086033120 O6 O 0.889379340 0.802811030 1.295422590 H1 H 0.691192280 0.499191330 0.908181950 H2 H 0.758268140 0.591452450 1.079906200 H3 H 0.798276720 0.769723510 0.709811330 H4 H 0.792278620 0.400882980 0.794496890 H5 H 0.729581220 0.670259970 0.553038310 H6 H 0.520604060 0.494426180 0.872558370 H7 H 0.832280490 0.579159460 0.424403320 H8 H 0.560605080 0.672684560 0.502445950 H9 H 0.888696450 0.316335360 0.672171900 H10 H 0.926811270 0.486180910 0.319593340 H11 H 0.400544410 0.667366790 0.470787130 H12 H 0.362436020 0.497533500 0.823392170 H13 H 0.822884920 0.685488330 1.225068360 H14 H 0.860987110 0.855333600 0.872481710 #END data_TH5_02427 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 43.1268 _cell_length_b 43.1268 _cell_length_c 10.8132 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.322296600 0.155167910 0.505106780 C2 C 0.397678820 0.110338720 0.695266380 C3 C 0.269558960 0.125924630 0.495493610 C4 C 0.244821190 0.112559850 0.560430490 C5 C 0.349885960 0.139080520 0.691971630 C6 C 0.244552920 0.113080350 0.690048930 C7 C 0.397947940 0.109819030 0.565649230 C8 C 0.269022530 0.126965280 0.754865810 C9 C 0.322776770 0.188028630 0.558058000 C10 C 0.373983530 0.124050450 0.499049630 C11 C 0.321800520 0.156131100 0.744993960 C12 C 0.293347270 0.140100410 0.690047100 C13 C 0.323798460 0.243789140 0.554644600 C14 C 0.293615710 0.139579520 0.560194310 C15 C 0.323416750 0.215412120 0.491549080 C16 C 0.350155100 0.138559280 0.562120190 C17 C 0.373445430 0.125090970 0.758425500 C18 C 0.322883420 0.216454130 0.750918240 C19 C 0.322509200 0.188550260 0.687911030 C20 C 0.323532390 0.244309880 0.684262450 C21 C 0.324569360 0.301810080 0.686810240 C22 C 0.324861950 0.301239620 0.544819480 C23 C 0.447228350 0.080174040 0.562978720 C24 C 0.446932080 0.080740850 0.704971360 C25 C 0.194248580 0.085245100 0.696359030 C26 C 0.194543720 0.084672760 0.554367080 N1 N 0.220001710 0.098498450 0.499756570 N2 N 0.219482130 0.099506150 0.750844840 N3 N 0.324445540 0.272053200 0.492103990 N4 N 0.323931320 0.273061840 0.743193480 N5 N 0.422509000 0.094880640 0.506659610 N6 N 0.421989160 0.095889720 0.757744910 O1 O 0.325418640 0.324734870 0.484170610 O2 O 0.324876710 0.325780550 0.744454390 O3 O 0.467696950 0.067710730 0.505281630 O4 O 0.467151730 0.068746540 0.765572340 O5 O 0.173363890 0.073971940 0.755560130 O6 O 0.173906490 0.072919920 0.495269540 H1 H 0.322506050 0.154763200 0.404319200 H2 H 0.269541550 0.125398220 0.395155770 H3 H 0.268590340 0.127243140 0.855204730 H4 H 0.374411500 0.123514800 0.398727070 H5 H 0.321593330 0.156534750 0.845781670 H6 H 0.323627440 0.215265710 0.391194290 H7 H 0.373458130 0.125362020 0.858779590 H8 H 0.322682660 0.217113840 0.851240570 H9 H 0.423020300 0.094316400 0.413080860 H10 H 0.422110260 0.096074140 0.851368770 H11 H 0.323744440 0.273807570 0.836771500 H12 H 0.324646800 0.272046650 0.398479280 H13 H 0.219874310 0.097939290 0.406156270 H14 H 0.218965160 0.099701720 0.844447150 #END data_TH5_02428 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 13.6696 _cell_length_b 29.2389 _cell_length_c 19.4499 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.488774120 0.394742810 0.600203650 C2 C 0.228971960 0.424217660 0.483191650 C3 C 0.466602040 0.353789830 0.717992340 C4 C 0.432780690 0.315302820 0.753737550 C5 C 0.353409370 0.373041500 0.524757070 C6 C 0.388966660 0.279098510 0.717902540 C7 C 0.272786820 0.460422240 0.519024090 C8 C 0.378925490 0.281343960 0.646285310 C9 C 0.556832840 0.373088750 0.547014170 C10 C 0.357482010 0.452755750 0.557936450 C11 C 0.407685970 0.327739260 0.533882630 C12 C 0.412503690 0.319456890 0.611410100 C13 C 0.704824780 0.362322780 0.482089690 C14 C 0.456398700 0.355726230 0.647309770 C15 C 0.652111370 0.385855030 0.532747900 C16 C 0.397302280 0.409311220 0.560655700 C17 C 0.269805470 0.380307320 0.486231160 C18 C 0.564436430 0.313412660 0.461035370 C19 C 0.512938850 0.336819980 0.511112270 C20 C 0.661009410 0.326120680 0.446251170 C21 C 0.811506980 0.313325740 0.377657860 C22 C 0.859503640 0.352984670 0.416915710 C23 C 0.146581530 0.514870540 0.477843680 C24 C 0.098578160 0.475208420 0.438595200 C25 C 0.362544550 0.235742680 0.825931310 C26 C 0.410534120 0.275404790 0.865187730 N1 N 0.441245930 0.311618850 0.824958970 N2 N 0.356370630 0.241486460 0.755542280 N3 N 0.801038670 0.373798590 0.465705850 N4 N 0.716160180 0.303670770 0.396279420 N5 N 0.229674770 0.503534640 0.514546470 N6 N 0.144804420 0.433402510 0.445129380 O1 O 0.942502760 0.364936110 0.405649060 O2 O 0.854525230 0.292231870 0.333694030 O3 O 0.113609660 0.553162320 0.476476100 O4 O 0.025606800 0.480455270 0.404535650 O5 O 0.332481890 0.202037670 0.854893240 O6 O 0.420444310 0.274745880 0.926856410 H1 H 0.522841830 0.422895070 0.628066590 H2 H 0.500413030 0.381629220 0.746222160 H3 H 0.344898360 0.253132300 0.619035940 H4 H 0.390824230 0.481017510 0.585485060 H5 H 0.373613140 0.299589360 0.506017390 H6 H 0.686710790 0.413830060 0.560192130 H7 H 0.235316560 0.352517010 0.458298520 H8 H 0.531199230 0.285339290 0.432993000 H9 H 0.260494020 0.530018130 0.540144590 H10 H 0.112339430 0.407595660 0.418980250 H11 H 0.685502600 0.277455380 0.369971330 H12 H 0.833657800 0.399872460 0.491152350 H13 H 0.472715590 0.337498440 0.851543360 H14 H 0.324571550 0.215074890 0.730371460 #END data_TH5_02429 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.3606 _cell_length_b 17.4303 _cell_length_c 13.2166 _cell_angle_alpha 90.0 _cell_angle_beta 77.5796 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.316400910 0.743644970 0.301737330 C2 C 0.367397240 0.688596950 -0.021315830 C3 C 0.327373760 0.639486050 0.436205450 C4 C 0.360131990 0.592587030 0.476652870 C5 C 0.381678910 0.726148650 0.145061560 C6 C 0.411742790 0.595741810 0.435096330 C7 C 0.315786710 0.685444660 0.020238470 C8 C 0.430649120 0.645797010 0.353047060 C9 C 0.338597680 0.823242380 0.310384300 C10 C 0.297131220 0.702798040 0.124950970 C11 C 0.411917850 0.749483540 0.224826530 C12 C 0.398053690 0.691881900 0.313588400 C13 C 0.339137680 0.956942140 0.355231580 C14 C 0.346349690 0.688722530 0.355221480 C15 C 0.313057220 0.887947210 0.353400410 C16 C 0.329975210 0.722988910 0.186691840 C17 C 0.400408520 0.709107640 0.041796220 C18 C 0.416330480 0.894263380 0.270235010 C19 C 0.390301560 0.826404050 0.268749240 C20 C 0.390747610 0.960098890 0.313668920 C21 C 0.393720700 1.098056940 0.357961510 C22 C 0.337183920 1.094599520 0.403488240 C23 C 0.298648870 0.646605990 -0.149321720 C24 C 0.355187380 0.650052340 -0.194841280 C25 C 0.428363160 0.496778210 0.558299730 C26 C 0.371825060 0.493317920 0.603817750 N1 N 0.342970850 0.541950410 0.558220290 N2 N 0.442947870 0.548060290 0.477718910 N3 N 0.315206860 1.023817240 0.397654910 N4 N 0.415182770 1.029932900 0.317138050 N5 N 0.284325870 0.664769350 -0.045373950 N6 N 0.384301830 0.670882310 -0.125872440 O1 O 0.313843570 1.150064020 0.441556960 O2 O 0.417483050 1.156398080 0.358118140 O3 O 0.269037270 0.629204830 -0.201195500 O4 O 0.372680100 0.635513300 -0.284635140 O5 O 0.457759470 0.457278280 0.591010200 O6 O 0.354116840 0.450929410 0.674443980 H1 H 0.276269560 0.741192490 0.334047970 H2 H 0.287484930 0.636603220 0.468935880 H3 H 0.470664520 0.647795010 0.321436230 H4 H 0.257113390 0.700182220 0.156352830 H5 H 0.452048510 0.751934940 0.192508250 H6 H 0.273107700 0.886119050 0.385781110 H7 H 0.440295140 0.711378190 0.008860310 H8 H 0.456284400 0.897322650 0.238266030 H9 H 0.246961640 0.662247930 -0.016468330 H10 H 0.421477700 0.672908080 -0.156979670 H11 H 0.452455770 1.033097930 0.287426380 H12 H 0.277940190 1.022425150 0.427959100 H13 H 0.305791420 0.539026530 0.589024220 H14 H 0.480308590 0.549698480 0.448513280 #END data_TH5_02430 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 12.3743 _cell_length_b 32.5911 _cell_length_c 13.9437 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.475020290 0.390725390 0.002689020 C2 C 0.657322170 0.442991030 -0.230193210 C3 C 0.270851030 0.409323690 0.013793680 C4 C 0.168861820 0.408622240 -0.029841630 C5 C 0.530945100 0.394261790 -0.165315600 C6 C 0.156223330 0.391104960 -0.120973360 C7 C 0.669964190 0.460507470 -0.139062090 C8 C 0.245561170 0.374272010 -0.168566140 C9 C 0.506765420 0.345415550 -0.000271500 C10 C 0.612571930 0.444713080 -0.060692400 C11 C 0.451631250 0.358306120 -0.165970530 C12 C 0.345932290 0.375094730 -0.124981640 C13 C 0.570173430 0.280699350 0.060665650 C14 C 0.358593180 0.392642940 -0.033684350 C15 C 0.544518250 0.322091360 0.075510210 C16 C 0.543607780 0.411810470 -0.074020100 C17 C 0.587276060 0.409660550 -0.243053840 C18 C 0.519240350 0.287039480 -0.106848100 C19 C 0.494108100 0.327866730 -0.091568770 C20 C 0.557542500 0.263182590 -0.030466880 C21 C 0.622297850 0.195654560 0.028082250 C22 C 0.636138190 0.214843830 0.127913240 C23 C 0.800841910 0.511550860 -0.201667720 C24 C 0.786985380 0.492364460 -0.301501440 C25 C -0.039933040 0.406767450 -0.121289580 C26 C -0.026086210 0.425959890 -0.021461470 N1 N 0.077788750 0.425012120 0.014862010 N2 N 0.053305980 0.391079530 -0.161673060 N3 N 0.608515780 0.255828320 0.134565080 N4 N 0.584051620 0.221896170 -0.041973420 N5 N 0.740494560 0.493621110 -0.129573690 N6 N 0.716012710 0.459687190 -0.306105010 O1 O 0.668895800 0.195298930 0.195469350 O2 O 0.643506600 0.160121300 0.012472480 O3 O 0.860416100 0.540271150 -0.187725090 O4 O 0.835004820 0.505103140 -0.370735130 O5 O -0.126441940 0.405595400 -0.161221040 O6 O -0.101056680 0.440781580 0.021773450 H1 H 0.484850460 0.404346590 0.073549880 H2 H 0.279760670 0.422956350 0.084358610 H3 H 0.234903860 0.360786240 -0.239094460 H4 H 0.622937650 0.458498130 0.009553430 H5 H 0.441807370 0.344686890 -0.236834130 H6 H 0.554587980 0.335353420 0.146337770 H7 H 0.578075860 0.396324170 -0.313898250 H8 H 0.509756070 0.273181970 -0.177114280 H9 H 0.750463690 0.506591490 -0.064193560 H10 H 0.707716210 0.447360790 -0.372344130 H11 H 0.575345830 0.208817260 -0.107377720 H12 H 0.618065070 0.268049770 0.200777650 H13 H 0.085660970 0.437773530 0.080690780 H14 H 0.042921080 0.378537210 -0.227457490 #END data_TH5_02431 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 23.2452 _cell_length_b 23.2452 _cell_length_c 20.1609 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.303926070 0.136022070 0.574837960 C2 C 0.380388540 0.288691830 0.492113360 C3 C 0.298654200 0.045272410 0.499462460 C4 C 0.328414610 0.004090160 0.462064290 C5 C 0.386299640 0.194299560 0.540530970 C6 C 0.388574280 0.006213780 0.457892570 C7 C 0.320229510 0.286569600 0.496286970 C8 C 0.419036220 0.049522800 0.491112870 C9 C 0.333296340 0.130725960 0.642400770 C10 C 0.293070310 0.237909940 0.522789950 C11 C 0.415264650 0.139953110 0.567117120 C12 C 0.389324070 0.089998520 0.527911610 C13 C 0.339901560 0.120153400 0.760844530 C14 C 0.329055720 0.087870340 0.532091980 C15 C 0.306487670 0.124421340 0.703206240 C16 C 0.326031810 0.192172780 0.544710700 C17 C 0.413454110 0.242157370 0.514439480 C18 C 0.426868280 0.128677070 0.694860450 C19 C 0.393564860 0.132855550 0.638222190 C20 C 0.400060860 0.122281010 0.756673900 C21 C 0.409685000 0.111476040 0.878565140 C22 C 0.343783010 0.109147410 0.883134110 C23 C 0.311321350 0.383773810 0.446587760 C24 C 0.377223920 0.386096530 0.442010010 C25 C 0.390727610 -0.080035410 0.385497920 C26 C 0.324824610 -0.082358940 0.390063630 N1 N 0.299869680 -0.039736090 0.428212220 N2 N 0.416406970 -0.035622020 0.420129800 N3 N 0.315061670 0.113750000 0.823356630 N4 N 0.431599290 0.117873770 0.815277600 N5 N 0.289046710 0.333836240 0.473485580 N6 N 0.405582820 0.337949470 0.465406150 O1 O 0.319119770 0.103676380 0.935451570 O2 O 0.439925330 0.107934750 0.927074560 O3 O 0.281376480 0.422987840 0.427898630 O4 O 0.402183990 0.427242480 0.419499590 O5 O 0.417883130 -0.114713120 0.353770090 O6 O 0.297073430 -0.118968990 0.362134120 H1 H 0.257147580 0.134372370 0.578082020 H2 H 0.252081200 0.043241770 0.502371260 H3 H 0.465602870 0.050781350 0.487559740 H4 H 0.246473340 0.236701190 0.525795580 H5 H 0.462042900 0.141607210 0.563871370 H6 H 0.259947890 0.122725660 0.706980070 H7 H 0.459997150 0.244236360 0.510988220 H8 H 0.473468350 0.130276320 0.692177140 H9 H 0.245565030 0.332929360 0.476181900 H10 H 0.448987060 0.340105280 0.462070170 H11 H 0.475085900 0.119337260 0.813050760 H12 H 0.271661920 0.112147870 0.827153910 H13 H 0.256421310 -0.041819770 0.430752330 H14 H 0.459845350 -0.034643240 0.416650650 #END data_TH5_02432 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 17.641 _cell_length_b 42.0122 _cell_length_c 16.9765 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.660297400 0.479280130 0.672695440 C2 C 0.558709740 0.462515880 0.899515150 C3 C 0.688953560 0.538012650 0.634057610 C4 C 0.727535980 0.566292370 0.651594090 C5 C 0.665178110 0.474582600 0.816181410 C6 C 0.774639250 0.567945640 0.717971030 C7 C 0.511606880 0.460861440 0.833139080 C8 C 0.783207490 0.541321300 0.766882090 C9 C 0.725154210 0.455171040 0.670275830 C10 C 0.541692790 0.466117920 0.757865170 C11 C 0.747471530 0.482339650 0.795541060 C12 C 0.744917270 0.513504800 0.749143820 C13 C 0.801829050 0.412782080 0.618078840 C14 C 0.697730050 0.511848350 0.682645990 C15 C 0.739613040 0.433330080 0.611205630 C16 C 0.617989900 0.472925950 0.749685400 C17 C 0.635950150 0.469427900 0.890689740 C18 C 0.833863480 0.436635510 0.744030850 C19 C 0.772341370 0.456826330 0.736774100 C20 C 0.848929360 0.414433620 0.684457810 C21 C 0.930172360 0.370820550 0.633757450 C22 C 0.878574370 0.369010590 0.561043490 C23 C 0.399659620 0.448338800 0.915930240 C24 C 0.451258200 0.450154090 0.988644320 C25 C 0.807549000 0.624145740 0.689083050 C26 C 0.755944340 0.622335370 0.616373150 N1 N 0.720675330 0.593353390 0.604590400 N2 N 0.811919700 0.596556370 0.733172100 N3 N 0.818938380 0.390335580 0.560258240 N4 N 0.910177060 0.393534090 0.688845870 N5 N 0.435123370 0.453917830 0.844674620 N6 N 0.526369040 0.457119900 0.973253210 O1 O 0.889698100 0.350214310 0.508512440 O2 O 0.984290270 0.353536120 0.641798330 O3 O 0.332871410 0.442440550 0.921133050 O4 O 0.427456600 0.445772130 1.054427860 O5 O 0.841689570 0.648075870 0.706147850 O6 O 0.747085030 0.644758230 0.572865090 H1 H 0.623670060 0.477993980 0.621083620 H2 H 0.652629580 0.536983110 0.582530250 H3 H 0.819806310 0.542852170 0.818122380 H4 H 0.504738970 0.464782690 0.706867060 H5 H 0.784094240 0.483625000 0.847156570 H6 H 0.703504950 0.431856450 0.559580410 H7 H 0.671923280 0.470651600 0.942456420 H8 H 0.870676320 0.437718550 0.795175580 H9 H 0.400405200 0.452641830 0.797293520 H10 H 0.559679660 0.458235880 1.021737310 H11 H 0.944700020 0.394446740 0.736432130 H12 H 0.785430190 0.388860380 0.511980240 H13 H 0.686848820 0.592521890 0.556458060 H14 H 0.846129800 0.598111880 0.780900040 #END data_TH5_02433 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.1861 _cell_length_b 21.9181 _cell_length_c 14.857 _cell_angle_alpha 90.0 _cell_angle_beta 60.8572 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.382530340 0.177035200 0.322817510 C2 C 0.693693040 0.087509120 0.328278790 C3 C 0.375852110 0.175157970 0.150386280 C4 C 0.371264780 0.140091700 0.073426410 C5 C 0.494917780 0.086525980 0.330650920 C6 C 0.368475530 0.076252570 0.079905990 C7 C 0.696481220 0.151347780 0.321802980 C8 C 0.370274620 0.047413010 0.163350320 C9 C 0.268719950 0.153011100 0.420068290 C10 C 0.597650710 0.182835130 0.319751690 C11 C 0.377369540 0.058886990 0.334809760 C12 C 0.374811180 0.082369240 0.238966070 C13 C 0.076327030 0.158203900 0.581525430 C14 C 0.377602880 0.146323790 0.232475820 C15 C 0.174732840 0.187508670 0.496870800 C16 C 0.497712150 0.150479920 0.324160870 C17 C 0.592070230 0.055088210 0.332712690 C18 C 0.169157030 0.059765570 0.509843780 C19 C 0.265927450 0.089056530 0.426562080 C20 C 0.073541520 0.094365270 0.588009350 C21 C -0.124907830 0.096729780 0.754730620 C22 C -0.121853980 0.166662360 0.747629580 C23 C 0.901493040 0.155349840 0.319077950 C24 C 0.898444350 0.085415780 0.326162440 C25 C 0.361850180 0.066840650 -0.083751630 C26 C 0.364915850 0.136773930 -0.090853860 N1 N 0.369346580 0.166847760 -0.010935130 N2 N 0.363945700 0.043182760 0.001615170 N3 N -0.020730000 0.190801420 0.661031250 N4 N -0.026123140 0.067136360 0.673593320 N5 N 0.799415270 0.181733440 0.317558080 N6 N 0.794009060 0.058069970 0.330111800 O1 O -0.202468460 0.198027480 0.813389160 O2 O -0.208077750 0.069833300 0.826396610 O3 O 0.987352410 0.184876550 0.315142180 O4 O 0.981770710 0.056678070 0.328116110 O5 O 0.357928440 0.035080050 -0.148512310 O6 O 0.363561280 0.163277240 -0.161537110 H1 H 0.384700910 0.226674770 0.317780630 H2 H 0.377978020 0.224547810 0.144640040 H3 H 0.368088860 -0.002033690 0.167632210 H4 H 0.600726980 0.232257580 0.314724170 H5 H 0.375207360 0.009247490 0.339847340 H6 H 0.176003460 0.236951000 0.492594820 H7 H 0.590825310 0.005674270 0.337719510 H8 H 0.166116360 0.010371610 0.515606860 H9 H 0.802741170 0.227839950 0.312870760 H10 H 0.793311600 0.011975770 0.334769260 H11 H -0.029413400 0.021071000 0.679343450 H12 H -0.019988490 0.236936410 0.657422830 H13 H 0.371338160 0.212906820 -0.016676630 H14 H 0.361894000 -0.002958460 0.005236880 #END data_TH5_02434 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.9602 _cell_length_b 13.0068 _cell_length_c 15.7786 _cell_angle_alpha 90.0 _cell_angle_beta 71.2201 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.218721510 0.264564930 0.231753330 C2 C 0.435057870 0.049929170 0.176188840 C3 C 0.254971110 0.458440160 0.241470090 C4 C 0.302193980 0.544936530 0.198570840 C5 C 0.349529760 0.178735660 0.131528520 C6 C 0.358778040 0.537613440 0.109999960 C7 C 0.378472980 0.057248810 0.264758490 C8 C 0.368200450 0.443785840 0.064236840 C9 C 0.170709620 0.232166660 0.166405050 C10 C 0.306999300 0.125866640 0.286613200 C11 C 0.323443140 0.251010700 0.067833890 C12 C 0.321349190 0.358796860 0.107081450 C13 C 0.047712450 0.182100160 0.118915590 C14 C 0.264661470 0.366133730 0.195811810 C15 C 0.081437080 0.211009890 0.187151970 C16 C 0.292843720 0.186070540 0.220258600 C17 C 0.420229820 0.111217560 0.109376860 C18 C 0.194663480 0.196344690 0.009920920 C19 C 0.227396240 0.224826420 0.077674210 C20 C 0.104296720 0.174769860 0.030345870 C21 C -0.019837600 0.122831880 -0.022751230 C22 C -0.081822670 0.130858310 0.074273620 C23 C 0.463974260 -0.075197110 0.314935400 C24 C 0.525966510 -0.083208840 0.217910970 C25 C 0.400134280 0.721569180 0.108707920 C26 C 0.338153930 0.729589120 0.205736380 N1 N 0.294850920 0.639784230 0.241527120 N2 N 0.404463170 0.625598620 0.069954030 N3 N -0.041711590 0.159941360 0.136178350 N4 N 0.067901520 0.145737680 -0.035394060 N5 N 0.395714060 -0.005179620 0.329051940 N6 N 0.505321850 -0.019365410 0.157479510 O1 O -0.160015080 0.112895450 0.094510540 O2 O -0.046392370 0.098200030 -0.083348440 O3 O 0.474563820 -0.126701780 0.374323190 O4 O 0.588209730 -0.141378740 0.196466970 O5 O 0.441934000 0.794323190 0.069509410 O6 O 0.328322420 0.809022210 0.247379000 H1 H 0.174723730 0.270256400 0.300623870 H2 H 0.211339430 0.464932840 0.310045390 H3 H 0.412176580 0.438940400 -0.004312660 H4 H 0.263592300 0.130941940 0.355382100 H5 H 0.367444340 0.245312890 -0.001034780 H6 H 0.037068130 0.216453850 0.255496490 H7 H 0.464425030 0.104954260 0.041018600 H8 H 0.237899920 0.190438280 -0.058859820 H9 H 0.355415920 -0.000749540 0.393305540 H10 H 0.546751270 -0.025500370 0.093815370 H11 H 0.107946420 0.140117220 -0.099668260 H12 H -0.083387280 0.164895490 0.199824350 H13 H 0.254248610 0.646253780 0.305510230 H14 H 0.445575410 0.621496060 0.006014190 #END data_TH5_02435 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.0342 _cell_length_b 24.1917 _cell_length_c 28.6075 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.479644840 0.436154070 0.182338780 C2 C 0.813925870 0.430606600 0.128937150 C3 C 0.346234340 0.510041830 0.147354570 C4 C 0.292994070 0.531190870 0.107634070 C5 C 0.618136320 0.411733890 0.123292880 C6 C 0.309737420 0.506324770 0.063937470 C7 C 0.797184350 0.455470790 0.172634100 C8 C 0.379741030 0.460284840 0.059915460 C9 C 0.443698770 0.375563550 0.181234290 C10 C 0.690072730 0.458412940 0.191679680 C11 C 0.510633620 0.390133890 0.101468800 C12 C 0.431964650 0.439679310 0.099296220 C13 C 0.370187630 0.290058870 0.210996600 C14 C 0.415189230 0.464589680 0.143071970 C15 C 0.398880110 0.345608690 0.217839740 C16 C 0.601363840 0.436644210 0.167068300 C17 C 0.723574670 0.408656330 0.104238510 C18 C 0.432394640 0.295848570 0.130403720 C19 C 0.460476000 0.350651560 0.137459210 C20 C 0.386937770 0.265191390 0.167301300 C21 C 0.311937170 0.175894470 0.195932550 C22 C 0.293591830 0.203135180 0.243799370 C23 C 0.998221470 0.476077190 0.180501990 C24 C 1.016560080 0.448843640 0.132631050 C25 C 0.184591210 0.573822420 0.025361480 C26 C 0.166256610 0.601064930 0.073228890 N1 N 0.222676360 0.576908470 0.110010010 N2 N 0.255111620 0.528740370 0.025363580 N3 N 0.324747470 0.258007260 0.246707630 N4 N 0.357199120 0.209834680 0.162063660 N5 N 0.889449420 0.476759230 0.195974380 N6 N 0.921881530 0.428589690 0.111329520 O1 O 0.254654960 0.178098980 0.276422610 O2 O 0.288265740 0.128166890 0.188675270 O3 O 1.073924870 0.495434140 0.202833390 O4 O 1.107539390 0.445517600 0.115077260 O5 O 0.140249130 0.590844400 -0.009648190 O6 O 0.106648240 0.640787150 0.078098560 H1 H 0.466628470 0.455488770 0.216316380 H2 H 0.332707890 0.529596360 0.181017670 H3 H 0.392140820 0.441343540 0.025926400 H4 H 0.678014510 0.477749200 0.225531150 H5 H 0.523658860 0.370799650 0.067491590 H6 H 0.385575190 0.364465330 0.251801950 H7 H 0.737437720 0.389493270 0.070438880 H8 H 0.445024330 0.276204750 0.096716070 H9 H 0.878656040 0.494837040 0.227567590 H10 H 0.935265120 0.410760550 0.079810740 H11 H 0.368802470 0.191311070 0.130706700 H12 H 0.312172160 0.275397210 0.278460000 H13 H 0.209788750 0.595311810 0.141328840 H14 H 0.266394660 0.511227120 -0.006426270 #END data_TH5_02436 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 19.0551 _cell_length_b 19.0551 _cell_length_c 19.0551 _cell_angle_alpha 112.8064 _cell_angle_beta 112.8064 _cell_angle_gamma 112.8064 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.567094110 0.770861500 0.005683790 C2 C 0.794865600 0.791717290 -0.006120260 C3 C 0.597985350 0.933968870 0.106561710 C4 C 0.617000880 1.018766460 0.119882930 C5 C 0.658917720 0.793223360 -0.055357390 C6 C 0.625574200 1.035042180 0.056888600 C7 C 0.786290870 0.775438210 0.056871080 C8 C 0.615144010 0.966539060 -0.019490680 C9 C 0.474070290 0.689650770 -0.101909620 C10 C 0.713447280 0.768044630 0.063604910 C11 C 0.582961720 0.800982940 -0.110900850 C12 C 0.596387790 0.883046270 -0.032112530 C13 C 0.308951840 0.539115890 -0.240097670 C14 C 0.587797000 0.866740160 0.030994450 C15 C 0.387923490 0.606884070 -0.138916480 C16 C 0.650328820 0.776917250 0.007749530 C17 C 0.730604890 0.800618410 -0.062448140 C18 C 0.405081130 0.639445160 -0.264972160 C19 C 0.482659820 0.705953540 -0.165018940 C20 C 0.317526740 0.555387300 -0.303093270 C21 C 0.147726290 0.400989150 -0.448478960 C22 C 0.138334150 0.383162740 -0.379470400 C23 C 0.926008660 0.773101990 0.110555770 C24 C 0.935407980 0.790944390 0.041557070 C25 C 0.656107710 1.192524000 0.145583290 C26 C 0.646723730 1.174698250 0.214595990 N1 N 0.627921470 1.088863840 0.194881530 N2 N 0.644531010 1.120393530 0.072854490 N3 N 0.220510870 0.454521170 -0.281200890 N4 N 0.237123300 0.486039640 -0.403233260 N5 N 0.851783960 0.767048630 0.111531660 N6 N 0.868388880 0.798574640 -0.010497310 O1 O 0.064139790 0.311659690 -0.409516970 O2 O 0.081350910 0.344346650 -0.536014200 O3 O 0.979945580 0.765013440 0.160214460 O4 O 0.997183150 0.797732990 0.033740050 O5 O 0.672483270 1.264668990 0.154716740 O6 O 0.655291170 1.231996910 0.281232770 H1 H 0.560428610 0.758204540 0.054665980 H2 H 0.591479920 0.922067850 0.155733380 H3 H 0.621917210 0.979839630 -0.067843830 H4 H 0.707438060 0.755439310 0.112596480 H5 H 0.589632800 0.813639060 -0.159881420 H6 H 0.380525400 0.593595110 -0.090786820 H7 H 0.737866490 0.813208930 -0.110987260 H8 H 0.410959660 0.651347400 -0.314373620 H9 H 0.846488530 0.755278550 0.157342040 H10 H 0.875481800 0.810323640 -0.055658170 H11 H 0.242219100 0.496794130 -0.449639660 H12 H 0.213226920 0.441769520 -0.236626080 H13 H 0.621938840 1.078125640 0.240970510 H14 H 0.650919310 1.133157210 0.027956770 #END data_TH5_02437 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 13.1741 _cell_length_b 19.9837 _cell_length_c 14.1537 _cell_angle_alpha 90.0 _cell_angle_beta 63.1236 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.373044240 0.579536600 0.683483820 C2 C 0.046840510 0.486448400 0.777152180 C3 C 0.378722020 0.687660960 0.783507070 C4 C 0.357091910 0.717781330 0.880188360 C5 C 0.211827170 0.511043240 0.802143310 C6 C 0.311793800 0.679857370 0.973599000 C7 C 0.092139090 0.524369880 0.683740330 C8 C 0.288075250 0.611774080 0.970426470 C9 C 0.449188780 0.520846070 0.679744010 C10 C 0.198024010 0.555771710 0.649543900 C11 C 0.289209140 0.509349640 0.856360180 C12 C 0.309677450 0.582445220 0.874669210 C13 C 0.612064120 0.448038660 0.605695760 C14 C 0.355059600 0.620437450 0.781089410 C15 C 0.552588470 0.503716180 0.596324130 C16 C 0.257206630 0.549034660 0.708564000 C17 C 0.107378290 0.479886090 0.836468360 C18 C 0.461941610 0.427824470 0.783235510 C19 C 0.403807270 0.482851720 0.773321930 C20 C 0.566763250 0.410111740 0.699102740 C21 C 0.732535040 0.333294280 0.627152980 C22 C 0.782158220 0.374840170 0.524828180 C23 C -0.075795130 0.500780360 0.653595370 C24 C -0.125423590 0.459243370 0.755931010 C25 C 0.311736600 0.778427340 1.080124450 C26 C 0.361350460 0.819972760 0.977797770 N1 N 0.379365370 0.785339150 0.887043650 N2 N 0.291614970 0.711875990 1.067993190 N3 N 0.716584150 0.428604080 0.524026410 N4 N 0.628827150 0.355132450 0.704968490 N5 N 0.028989860 0.529546740 0.627237100 N6 N -0.058754990 0.456082960 0.808183090 O1 O 0.872170300 0.361172190 0.450652280 O2 O 0.781214960 0.285021450 0.638231730 O3 O -0.125350120 0.507588470 0.600352960 O4 O -0.216331410 0.431452770 0.787954210 O5 O 0.291907890 0.802573510 1.164899960 O6 O 0.382846010 0.878733610 0.977322700 H1 H 0.408265340 0.609024080 0.610849240 H2 H 0.413800500 0.717465800 0.711652620 H3 H 0.253017100 0.582865960 1.043192730 H4 H 0.232328080 0.585015650 0.577119760 H5 H 0.253981060 0.479860620 0.928993210 H6 H 0.588406360 0.532740780 0.523675480 H7 H 0.071553750 0.450414530 0.908662410 H8 H 0.427622650 0.398129300 0.855201040 H9 H 0.060612090 0.556765730 0.559613640 H10 H -0.092559390 0.428537420 0.875476330 H11 H 0.597196560 0.327263610 0.771931360 H12 H 0.750373020 0.455507080 0.456079760 H13 H 0.412074020 0.813373060 0.820247730 H14 H 0.258913770 0.685136680 1.136105510 #END data_TH5_02438 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.1103 _cell_length_b 27.1195 _cell_length_c 23.4477 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.369671900 0.553544280 0.578337480 C2 C 0.552918460 0.686827690 0.546857650 C3 C 0.352536820 0.524092740 0.683612720 C4 C 0.316665060 0.534448200 0.739151550 C5 C 0.390459600 0.643233200 0.577538210 C6 C 0.264577620 0.579424600 0.751170160 C7 C 0.605004870 0.641852030 0.534837060 C8 C 0.248310610 0.614093070 0.707663030 C9 C 0.263890390 0.561210860 0.543891890 C10 C 0.549184170 0.597337350 0.544286460 C11 C 0.273273810 0.636783250 0.600580120 C12 C 0.283974840 0.603574830 0.652967760 C13 C 0.120914870 0.541740010 0.476333180 C14 C 0.336154420 0.558516710 0.640927190 C15 C 0.219054490 0.529066750 0.504389980 C16 C 0.442640890 0.598176140 0.565497250 C17 C 0.444953780 0.687337870 0.568339550 C18 C 0.114831620 0.619067680 0.528434190 C19 C 0.211710350 0.606269410 0.555930460 C20 C 0.068831110 0.586717630 0.488348480 C21 C -0.080987030 0.568750280 0.419278810 C22 C -0.023929340 0.519480010 0.406115070 C23 C 0.774894060 0.684683960 0.502637370 C24 C 0.717838420 0.733953620 0.515810600 C25 C 0.242080730 0.556726310 0.852983840 C26 C 0.299148520 0.507458010 0.839818750 N1 N 0.331142340 0.501049780 0.783734540 N2 N 0.230243710 0.588175350 0.807016790 N3 N 0.072245820 0.510689100 0.436157360 N4 N -0.028645870 0.597818460 0.459431300 N5 N 0.712447800 0.643087480 0.513524420 N6 N 0.611546210 0.730211380 0.536805100 O1 O -0.060996240 0.490651810 0.371872590 O2 O -0.165599050 0.580965530 0.396010740 O3 O 0.867779060 0.682732490 0.484084460 O4 O 0.763193360 0.773049730 0.508239390 O5 O 0.210073470 0.566996950 0.900274790 O6 O 0.314696770 0.476683480 0.876142590 H1 H 0.410175170 0.518572500 0.568990970 H2 H 0.392765320 0.489164640 0.674760710 H3 H 0.207901880 0.648798870 0.717419510 H4 H 0.590254620 0.562722100 0.534841710 H5 H 0.232777480 0.671756990 0.609924830 H6 H 0.258715100 0.494159280 0.494777740 H7 H 0.405379750 0.722355320 0.577501050 H8 H 0.073856170 0.653795890 0.537423740 H9 H 0.751134090 0.610897700 0.504638540 H10 H 0.575007680 0.762978350 0.545284580 H11 H -0.067207780 0.630167910 0.467662030 H12 H 0.108914470 0.478081610 0.427029750 H13 H 0.368642540 0.468414250 0.775708360 H14 H 0.192504280 0.620494940 0.816347980 #END data_TH5_02439 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.2087 _cell_length_b 20.2527 _cell_length_c 16.6155 _cell_angle_alpha 90.0 _cell_angle_beta 100.4622 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.023720630 0.085922840 0.201751650 C2 C 0.182508990 0.205958450 0.403398560 C3 C 0.146110070 0.044450780 0.099077740 C4 C 0.239095490 0.007989230 0.086531010 C5 C 0.142675650 0.101461910 0.335580640 C6 C 0.306112990 -0.023992030 0.152511860 C7 C 0.115489190 0.237939700 0.337420070 C8 C 0.280217180 -0.019543470 0.231108620 C9 C -0.040192740 0.034955890 0.242941110 C10 C 0.061829510 0.201271900 0.270167660 C11 C 0.147751100 0.026735320 0.323864240 C12 C 0.188293860 0.016547800 0.242949790 C13 C -0.197920570 -0.028941270 0.265533750 C14 C 0.121153940 0.048585740 0.176849350 C15 C -0.151899740 0.019269760 0.221146280 C16 C 0.075536810 0.133501000 0.269481880 C17 C 0.195940380 0.137274440 0.402197630 C18 C -0.017800710 -0.044720760 0.353181190 C19 C 0.026944520 0.002918280 0.309043370 C20 C -0.130905970 -0.060919380 0.331517990 C21 C -0.290346360 -0.128284250 0.357887760 C22 C -0.363758880 -0.093251890 0.285606700 C23 C 0.153392190 0.347148410 0.404246040 C24 C 0.226819060 0.312114470 0.476520590 C25 C 0.430840380 -0.067318230 0.062505890 C26 C 0.357430230 -0.032279560 -0.009772400 N1 N 0.267968850 0.002239800 0.009408940 N2 N 0.397792280 -0.059711310 0.137222620 N3 N -0.309993250 -0.046610740 0.246135440 N4 N -0.180176530 -0.108555290 0.373958880 N5 N 0.104483400 0.306336540 0.341208570 N6 N 0.234301640 0.244384100 0.469020890 O1 O -0.461497460 -0.105843360 0.265088430 O2 O -0.326919650 -0.170069530 0.397578000 O3 O 0.139765620 0.406204580 0.403037330 O4 O 0.274377370 0.341983580 0.535521050 O5 O 0.511619840 -0.099158430 0.054153920 O6 O 0.377055510 -0.034922100 -0.078340610 H1 H -0.028391020 0.110791800 0.150448230 H2 H 0.094771970 0.069019160 0.047585160 H3 H 0.332640280 -0.044486140 0.281768600 H4 H 0.010135510 0.226510600 0.219404310 H5 H 0.199863850 0.001870960 0.375170980 H6 H -0.204502870 0.043730350 0.170170930 H7 H 0.248001150 0.112998480 0.453587010 H8 H 0.033349430 -0.069768550 0.404364790 H9 H 0.056345830 0.330122240 0.294013880 H10 H 0.282965670 0.221980140 0.517113920 H11 H -0.132827830 -0.132073500 0.421755220 H12 H -0.359434380 -0.023937990 0.198639240 H13 H 0.220364650 0.025073880 -0.038834660 H14 H 0.446972240 -0.083073210 0.184270190 #END data_TH5_02440 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.5332 _cell_length_b 20.0496 _cell_length_c 26.0815 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.792285860 0.019764390 0.825704310 C2 C 0.711551680 -0.187112660 0.804473310 C3 C 0.654868610 0.094569570 0.873570390 C4 C 0.596684440 0.106583140 0.918507520 C5 C 0.772410800 -0.095046800 0.855870260 C6 C 0.607738380 0.063883240 0.960734470 C7 C 0.700501150 -0.144414180 0.762246000 C8 C 0.676985340 0.009124130 0.958067860 C9 C 0.906564890 0.016783180 0.846051940 C10 C 0.725649070 -0.076599130 0.767006550 C11 C 0.812743490 -0.059261830 0.903854040 C12 C 0.734105370 -0.002368620 0.913568070 C13 C 1.093792720 0.042602980 0.850223820 C14 C 0.723033060 0.040409270 0.871265170 C15 C 0.993856640 0.050937080 0.827004970 C16 C 0.761337900 -0.052270660 0.813567040 C17 C 0.747764390 -0.162043160 0.851506920 C18 C 1.015979970 -0.034511710 0.911498440 C19 C 0.917640310 -0.025995810 0.888354130 C20 C 1.104849030 -0.000100180 0.892448330 C21 C 1.298351190 0.024521310 0.898728470 C22 C 1.286240210 0.071298940 0.852472160 C23 C 0.637273920 -0.237318900 0.707287250 C24 C 0.649370100 -0.284092940 0.753547530 C25 C 0.477993850 0.130084010 1.011401630 C26 C 0.465878380 0.176857020 0.965142100 N1 N 0.526893180 0.160438890 0.922853240 N2 N 0.548304250 0.077723020 1.004652320 N3 N 1.184329570 0.075833120 0.832551970 N4 N 1.205747880 -0.006891410 0.914346040 N5 N 0.664211990 -0.171497610 0.716201490 N6 N 0.685627290 -0.254211420 0.798000040 O1 O 1.360879950 0.101790380 0.834963700 O2 O 1.383076310 0.016051130 0.919762020 O3 O 0.606358290 -0.257039240 0.666154320 O4 O 0.628519690 -0.342780120 0.750957160 O5 O 0.429226810 0.138765660 1.050755730 O6 O 0.407009190 0.224503110 0.965953800 H1 H 0.783691300 0.052965230 0.792868960 H2 H 0.645732700 0.127929790 0.841100130 H3 H 0.684958360 -0.023625790 0.990973120 H4 H 0.716810830 -0.043969580 0.734081690 H5 H 0.821336150 -0.092466900 0.936686980 H6 H 0.986159740 0.084113090 0.794337560 H7 H 0.756042910 -0.195521760 0.883958300 H8 H 1.025400710 -0.067450490 0.944203410 H9 H 0.655834030 -0.141273490 0.685367150 H10 H 0.693201780 -0.285654020 0.828154840 H11 H 1.214972160 -0.037554880 0.944866780 H12 H 1.177587820 0.106837990 0.802085220 H13 H 0.518060930 0.191706840 0.892670010 H14 H 0.555445230 0.047326120 1.035458310 #END data_TH5_02441 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 11.0545 _cell_length_b 44.7108 _cell_length_c 17.0411 _cell_angle_alpha 90.0 _cell_angle_beta 49.3396 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.125218570 0.654755530 0.091906450 C2 C 0.239300020 0.694737860 -0.179180060 C3 C -0.068011420 0.609200480 0.173245000 C4 C -0.098922930 0.580014940 0.160499250 C5 C 0.266840640 0.656172450 -0.093339090 C6 C 0.011655010 0.565188430 0.065878720 C7 C 0.128727310 0.709564980 -0.084561550 C8 C 0.153257330 0.579532260 -0.016095740 C9 C 0.288359620 0.651168390 0.061845580 C10 C 0.087213720 0.697546970 0.006126770 C11 C 0.329867390 0.627316210 -0.083210190 C12 C 0.182816130 0.608339140 -0.002855220 C13 C 0.486988870 0.655783970 0.079006320 C14 C 0.072039730 0.623192220 0.091937060 C15 C 0.331535450 0.660870140 0.117669950 C16 C 0.156065180 0.671025940 0.001450990 C17 C 0.308482530 0.667876910 -0.183214070 C18 C 0.552811230 0.631204980 -0.071673030 C19 C 0.399140150 0.636316050 -0.032947990 C20 C 0.597570520 0.640959410 -0.015617170 C21 C 0.807479820 0.645020050 -0.002351220 C22 C 0.686343990 0.661260670 0.101302970 C23 C 0.095190430 0.750015080 -0.168620530 C24 C 0.216309140 0.733770910 -0.272271380 C25 C -0.159416970 0.519991660 0.132112950 C26 C -0.280556650 0.536234450 0.235763450 N1 N -0.238202790 0.564895160 0.239928940 N2 N -0.024000450 0.536174270 0.056635960 N3 N 0.536673810 0.665096950 0.132161910 N4 N 0.750888790 0.636380550 -0.051140140 N5 N 0.062886260 0.736222950 -0.084158420 N6 N 0.277090670 0.707502270 -0.267448420 O1 O 0.720383810 0.669995780 0.151820750 O2 O 0.942429620 0.640220290 -0.038179380 O3 O 0.033083310 0.773193840 -0.162019320 O4 O 0.255094530 0.743414190 -0.352022200 O5 O -0.181791980 0.494858370 0.118139660 O6 O -0.403865230 0.524634820 0.308141870 H1 H 0.039237660 0.666284940 0.165479330 H2 H -0.154395380 0.620478730 0.246808300 H3 H 0.238066570 0.567856310 -0.089026370 H4 H 0.001487370 0.709201930 0.078976860 H5 H 0.415848000 0.615788660 -0.156787030 H6 H 0.246847010 0.672367290 0.190998400 H7 H 0.393957330 0.656577420 -0.256856360 H8 H 0.639328040 0.619750860 -0.144843480 H9 H -0.017138410 0.747185960 -0.016400250 H10 H 0.356754020 0.697049420 -0.336343410 H11 H 0.832057470 0.625704630 -0.119354200 H12 H 0.458138350 0.675834940 0.200603210 H13 H -0.319199590 0.575317400 0.308707230 H14 H 0.054713490 0.525181550 -0.011238090 #END data_TH5_02442 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.9455 _cell_length_b 10.6784 _cell_length_c 41.8396 _cell_angle_alpha 90.0 _cell_angle_beta 45.1445 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.065181260 0.908889410 0.592996880 C2 C -0.067846710 0.839895930 0.553715560 C3 C 0.148685380 1.119058720 0.567447400 C4 C 0.145663190 1.250204800 0.568408840 C5 C -0.054457280 0.939089810 0.600139050 C6 C 0.067297280 1.312052440 0.592465070 C7 C 0.010516830 0.778044900 0.529660350 C8 C -0.008127680 1.242818830 0.615583760 C9 C -0.002234340 0.876841140 0.643227300 C10 C 0.056529640 0.797077170 0.541016110 C11 C -0.079852200 1.023350800 0.637517930 C12 C -0.004567320 1.113412210 0.614456300 C13 C -0.060655510 0.777278150 0.711614520 C14 C 0.073939970 1.051452810 0.590357340 C15 C 0.007990920 0.796556650 0.665101530 C16 C 0.024048970 0.877129490 0.576039710 C17 C -0.100283980 0.920844510 0.589153360 C18 C -0.148824480 0.920303320 0.713238290 C19 C -0.080743330 0.938796730 0.667327010 C20 C -0.139023250 0.839118210 0.735670400 C21 C -0.202906030 0.739398070 0.807288080 C22 C -0.117058490 0.671651480 0.780935590 C23 C 0.000373380 0.672880860 0.480688370 C24 C -0.085468130 0.740646070 0.507037530 C25 C 0.137565050 1.519816250 0.570955550 C26 C 0.223413060 1.452064300 0.544599900 N1 N 0.219090400 1.322811550 0.545900110 N2 N 0.067285660 1.442619390 0.592499480 N3 N -0.053766730 0.697370220 0.735295310 N4 N -0.205577950 0.817160190 0.781894820 N5 N 0.040353660 0.698377820 0.494664760 N6 N -0.111450540 0.818182680 0.541265380 O1 O -0.106133990 0.601031810 0.799056600 O2 O -0.263496450 0.725235890 0.847364690 O3 O 0.030393720 0.602435840 0.449968910 O4 O -0.126959440 0.726670310 0.498266770 O5 O 0.132366520 1.632609250 0.572568240 O6 O 0.289739240 1.508410590 0.524250890 H1 H 0.126115590 0.860795760 0.574291260 H2 H 0.209678810 1.072096670 0.548725430 H3 H -0.068460030 1.291610980 0.634103810 H4 H 0.117131340 0.748744060 0.522179860 H5 H -0.140787450 1.071439260 0.656221700 H6 H 0.068387600 0.748226970 0.646794340 H7 H -0.161010230 0.968262910 0.607562280 H8 H -0.209758750 0.967714380 0.732174720 H9 H 0.096851850 0.653052550 0.476987940 H10 H -0.168127350 0.862195260 0.558328830 H11 H -0.262555480 0.861161310 0.799720030 H12 H 0.002436450 0.652045930 0.718376230 H13 H 0.276158940 1.279466560 0.528377050 H14 H 0.011172190 1.488600000 0.609724100 #END data_TH5_02443 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 39.0564 _cell_length_b 39.0564 _cell_length_c 8.1183 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.114422900 0.349032230 0.425970250 C2 C 0.088188170 0.302884500 0.890739750 C3 C 0.067693930 0.385644510 0.280292310 C4 C 0.045785090 0.414019410 0.287163580 C5 C 0.104546030 0.350986720 0.723270530 C6 C 0.045578780 0.435122760 0.426833770 C7 C 0.088395590 0.281780840 0.751072850 C8 C 0.067280250 0.427872660 0.559780380 C9 C 0.149225070 0.365450390 0.460355050 C10 C 0.096746720 0.295462850 0.596655270 C11 C 0.114041050 0.388088160 0.684461770 C12 C 0.088821440 0.399815310 0.551978890 C13 C 0.208830760 0.378208700 0.417965140 C14 C 0.089028620 0.378674220 0.412054820 C15 C 0.178878090 0.361223130 0.369494700 C16 C 0.104753040 0.329845170 0.583350250 C17 C 0.096332380 0.337693000 0.876142410 C18 C 0.178466790 0.403448460 0.648987690 C19 C 0.149018920 0.386590960 0.600281390 C20 C 0.208625350 0.399310100 0.557641090 C21 C 0.270053950 0.413451610 0.520473140 C22 C 0.270279260 0.390334960 0.367467550 C23 C 0.071551280 0.231208400 0.917166960 C24 C 0.071320980 0.254327600 1.070166380 C25 C 0.000987160 0.472537470 0.304655520 C26 C 0.001211250 0.449417930 0.151657640 N1 N 0.023770200 0.422189920 0.157808980 N2 N 0.023369940 0.463069680 0.428369600 N3 N 0.239401280 0.374834270 0.330779480 N4 N 0.239003630 0.415709830 0.601356720 N5 N 0.080129100 0.247308830 0.771316710 N6 N 0.079730260 0.288188700 1.041872310 O1 O 0.295742860 0.386127990 0.285636720 O2 O 0.295328100 0.428508030 0.566095290 O3 O 0.064692080 0.201110830 0.924771380 O4 O 0.064265800 0.243492300 1.205235010 O5 O -0.017521600 0.497195880 0.315207380 O6 O -0.017113350 0.454812560 0.034748200 H1 H 0.114583580 0.332622140 0.317369260 H2 H 0.067655400 0.369471540 0.171595270 H3 H 0.066920780 0.444371250 0.667325160 H4 H 0.096830760 0.278904950 0.489308550 H5 H 0.113879900 0.404496060 0.793070460 H6 H 0.179311510 0.344946950 0.261174380 H7 H 0.096097930 0.353807680 0.985034170 H8 H 0.178582230 0.419841480 0.756918120 H9 H 0.080172170 0.231750630 0.671568290 H10 H 0.079471270 0.303110780 1.143837950 H11 H 0.239250040 0.431033650 0.701935000 H12 H 0.239945310 0.359678630 0.229640200 H13 H 0.023628780 0.407181710 0.056130590 H14 H 0.022933120 0.478542770 0.528402550 #END data_TH5_02444 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 24.1614 _cell_length_b 24.1614 _cell_length_c 24.1614 _cell_angle_alpha 118.1371 _cell_angle_beta 118.1371 _cell_angle_gamma 118.1371 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.338530870 0.172266240 0.548808420 C2 C -0.022849710 -0.193114790 0.304316790 C3 C 0.502038100 0.225526130 0.624647430 C4 C 0.517278800 0.181137480 0.584225640 C5 C 0.102582070 -0.078957790 0.331177890 C6 C 0.403358400 0.051895090 0.442707610 C7 C 0.091066960 -0.063873960 0.445832180 C8 C 0.274077570 -0.033095340 0.341463820 C9 C 0.279751240 0.160718500 0.469227860 C10 C 0.211387710 0.058437260 0.530276630 C11 C 0.127695210 -0.066925790 0.286898120 C12 C 0.259946770 0.011515120 0.382268900 C13 C 0.261819330 0.234580110 0.435760840 C14 C 0.374073820 0.140992370 0.524042720 C15 C 0.327829970 0.261965730 0.523404060 C16 C 0.216706150 0.050516590 0.472949870 C17 C -0.016571370 -0.200185480 0.247090590 C18 C 0.099863140 0.003344280 0.240220160 C19 C 0.165621370 0.031240610 0.327452520 C20 C 0.147893320 0.105335220 0.294241360 C21 C 0.124088100 0.175425910 0.253124830 C22 C 0.248886050 0.317006350 0.408152360 C23 C -0.032906440 -0.175494160 0.424760670 C24 C -0.157694700 -0.317075520 0.269736690 C25 C 0.545629190 0.087208960 0.498120650 C26 C 0.670421750 0.228784230 0.653148460 N1 N 0.643922830 0.262274090 0.681371550 N2 N 0.423243690 0.011913360 0.407232430 N3 N 0.306087010 0.332963470 0.485028220 N4 N 0.085391660 0.082594440 0.210882430 N5 N 0.080262140 -0.061741450 0.498342790 N6 N -0.140414120 -0.312097040 0.224206220 O1 O 0.293282540 0.407468950 0.458539180 O2 O 0.064530380 0.147945860 0.174362580 O3 O -0.034366080 -0.165151790 0.477844320 O4 O -0.263112060 -0.424689480 0.193669490 O5 O 0.554625220 0.045344430 0.459211300 O6 O 0.783383600 0.304865130 0.743398840 H1 H 0.427109730 0.272760100 0.658848030 H2 H 0.590885200 0.325760620 0.734474820 H3 H 0.186550830 -0.132958300 0.232191890 H4 H 0.298995530 0.157957400 0.639702250 H5 H 0.039110330 -0.167424680 0.176857070 H6 H 0.415939210 0.362356140 0.632802310 H7 H -0.105336810 -0.300758800 0.137415820 H8 H 0.011588390 -0.096365870 0.130514550 H9 H 0.161692520 0.030832450 0.600356240 H10 H -0.223505750 -0.406182360 0.121835360 H11 H 0.003007830 -0.010244820 0.108466710 H12 H 0.388232060 0.426782020 0.587001090 H13 H 0.727132810 0.355861520 0.783966140 H14 H 0.341928020 -0.081151550 0.305438210 #END data_TH5_02445 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.8616 _cell_length_b 17.0706 _cell_length_c 24.4964 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.730195660 0.664398920 0.795715220 C2 C 0.845620870 0.438233150 0.761886300 C3 C 0.578193260 0.667801800 0.848435410 C4 C 0.530690770 0.648587380 0.895998200 C5 C 0.812114950 0.545952800 0.821838710 C6 C 0.574372450 0.609769390 0.938901810 C7 C 0.801942630 0.477051380 0.718982260 C8 C 0.665601250 0.590123150 0.934286800 C9 C 0.809638280 0.710736150 0.818701620 C10 C 0.763162720 0.550814190 0.727717730 C11 C 0.811038650 0.592557070 0.875117200 C12 C 0.711976590 0.609303160 0.887200220 C13 C 0.913731230 0.818001410 0.826890410 C14 C 0.668216390 0.648192740 0.844219510 C15 C 0.839398720 0.783325820 0.801307800 C16 C 0.768355790 0.584840520 0.778857560 C17 C 0.850568680 0.473135960 0.813572270 C18 C 0.926813770 0.705647390 0.887154850 C19 C 0.853401450 0.671846990 0.861681560 C20 C 0.957417090 0.779181680 0.869791310 C21 C 1.066750150 0.887933850 0.880244080 C22 C 1.018896140 0.930457920 0.833246660 C23 C 0.834453290 0.367840010 0.655172960 C24 C 0.882294560 0.325312290 0.702174590 C25 C 0.434651260 0.608338450 0.994275360 C26 C 0.386797940 0.650856510 0.947274230 N1 N 0.439888090 0.666988230 0.902345360 N2 N 0.524504410 0.591791350 0.985455190 N3 N 0.946459770 0.891050120 0.810955020 N4 N 1.031087930 0.815848900 0.894059170 N5 N 0.798626840 0.440147900 0.668246820 N6 N 0.883244280 0.364954870 0.751356230 O1 O 1.043250120 0.993841210 0.817138940 O2 O 1.130961350 0.915896070 0.903296540 O3 O 0.828819060 0.339700030 0.610090040 O4 O 0.916508390 0.261737310 0.696251880 O5 O 0.396025320 0.590781090 1.035867230 O6 O 0.308301260 0.668715400 0.949705430 H1 H 0.696231600 0.694581760 0.762353610 H2 H 0.543746610 0.697855240 0.815462350 H3 H 0.698781120 0.560074490 0.967736690 H4 H 0.729502670 0.580366220 0.694229610 H5 H 0.845004810 0.562369680 0.908476040 H6 H 0.806060070 0.813870540 0.768135260 H7 H 0.884538770 0.442591150 0.846508070 H8 H 0.961111190 0.676089900 0.920401840 H9 H 0.767310720 0.467468570 0.636867180 H10 H 0.915005200 0.336209350 0.781943160 H11 H 1.063322090 0.788528940 0.925095190 H12 H 0.915606560 0.919791610 0.780026110 H13 H 0.407428870 0.695012080 0.871702940 H14 H 0.555134570 0.563760030 1.016779760 #END data_TH5_02446 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.1563 _cell_length_b 17.441 _cell_length_c 30.323 _cell_angle_alpha 90.0 _cell_angle_beta 134.5841 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.060163150 0.277571450 0.475359220 C2 C 0.777380560 0.396656190 0.563634050 C3 C -0.314581450 0.282463730 0.355037960 C4 C -0.396478580 0.266054880 0.298379790 C5 C 0.481016570 0.290118510 0.507036130 C6 C -0.223078430 0.231134760 0.297369850 C7 C 0.603988140 0.431575270 0.564646210 C8 C 0.032401860 0.212589210 0.353016870 C9 C 0.156072190 0.199175100 0.507000390 C10 C 0.367678270 0.395350940 0.536613200 C11 C 0.381080630 0.212944850 0.473490740 C12 C 0.111624530 0.228987440 0.408730580 C13 C 0.194383890 0.090544340 0.561798290 C14 C -0.062090820 0.263969270 0.409742320 C15 C 0.088351080 0.162781800 0.534670780 C16 C 0.307307310 0.325101420 0.508048740 C17 C 0.714655540 0.325473970 0.534589010 C18 C 0.435351320 0.092908650 0.532656440 C19 C 0.329793910 0.164192660 0.505990860 C20 C 0.367797710 0.055626230 0.560792460 C21 C 0.415379970 -0.057984360 0.617222550 C22 C 0.225419920 -0.019731830 0.618326350 C23 C 0.901387760 0.543019150 0.623045960 C24 C 1.091324060 0.504769490 0.621932200 C25 C -0.559618050 0.231671450 0.182532620 C26 C -0.749564340 0.269930710 0.183639130 N1 N -0.648760220 0.283507470 0.241917680 N2 N -0.312860650 0.215863800 0.239960910 N3 N 0.132633500 0.051383220 0.590286120 N4 N 0.468570260 -0.016257000 0.588339670 N5 N 0.674344750 0.502391110 0.594056620 N6 N 1.010239570 0.434745200 0.592100730 O1 O 0.162530890 -0.050020490 0.642109650 O2 O 0.510711090 -0.120147110 0.640076410 O3 O 0.948499700 0.604276360 0.647610620 O4 O 1.296661360 0.534164060 0.645562160 O5 O -0.622847610 0.216663480 0.134673900 O6 O -0.971036740 0.286805130 0.136702350 H1 H -0.074662230 0.304725220 0.476146030 H2 H -0.450353920 0.309503070 0.355307190 H3 H 0.165092020 0.185568550 0.351721950 H4 H 0.234814930 0.422874210 0.537655620 H5 H 0.515920210 0.185795550 0.472706880 H6 H -0.045714680 0.189312320 0.535701700 H7 H 0.850253180 0.298931910 0.534068780 H8 H 0.569771580 0.065378900 0.532130860 H9 H 0.551099250 0.528310530 0.595164490 H10 H 1.137408940 0.410234100 0.591742240 H11 H 0.594041260 -0.042194190 0.587973960 H12 H 0.007673920 0.075881590 0.591379770 H13 H -0.776182490 0.308749050 0.241908930 H14 H -0.189860140 0.190663460 0.238492630 #END data_TH5_02447 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 20.9169 _cell_length_b 20.9169 _cell_length_c 20.9169 _cell_angle_alpha 116.38 _cell_angle_beta 116.38 _cell_angle_gamma 116.38 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.519762140 0.627715060 0.320254660 C2 C 0.390004660 0.711618150 0.203820320 C3 C 0.456153480 0.453419450 0.168891840 C4 C 0.456029590 0.406268320 0.095819990 C5 C 0.521514140 0.716063020 0.273111760 C6 C 0.511223250 0.470029420 0.091223690 C7 C 0.334813620 0.647861360 0.208420250 C8 C 0.566595110 0.581006260 0.159691410 C9 C 0.652343300 0.749140950 0.441024210 C10 C 0.373472070 0.618157430 0.245660580 C11 C 0.621909310 0.745719210 0.311748090 C12 C 0.566298170 0.626884100 0.231566020 C13 C 0.838860110 0.910412630 0.650674820 C14 C 0.511006840 0.563008810 0.236172440 C15 C 0.717211150 0.797207500 0.547258240 C16 C 0.466221630 0.652188480 0.277717340 C17 C 0.483915990 0.745742920 0.236458120 C18 C 0.827653810 0.924801760 0.538065520 C19 C 0.707636590 0.813019850 0.436421220 C20 C 0.894052680 0.974177660 0.646081200 C21 C 1.088893010 1.143388790 0.861963250 C22 C 1.028430990 1.073538670 0.866996160 C23 C 0.196689860 0.640318670 0.137236210 C24 C 0.257143020 0.710153200 0.132186580 C25 C 0.457105660 0.311432320 -0.053691130 C26 C 0.396634890 0.241580300 -0.048663150 N1 N 0.402022720 0.296220460 0.026208370 N2 N 0.508938160 0.419732700 0.017302580 N3 N 0.908332030 0.962956690 0.760016000 N4 N 1.015247200 1.086480960 0.751118060 N5 N 0.241740710 0.615743340 0.175145810 N6 N 0.348659790 0.739257730 0.166245140 O1 O 1.082610730 1.113059190 0.958326900 O2 O 1.193447820 1.241092540 0.949096330 O3 O 0.115571870 0.609383150 0.109870450 O4 O 0.226380860 0.737385970 0.100599970 O5 O 0.458832960 0.273771750 -0.115558050 O6 O 0.347971120 0.145717870 -0.106350350 H1 H 0.476844530 0.578137680 0.323829330 H2 H 0.413177840 0.403341690 0.171806780 H3 H 0.609065140 0.629640460 0.155484820 H4 H 0.330139570 0.568778670 0.248898240 H5 H 0.664821660 0.795297210 0.308171200 H6 H 0.675344420 0.748588500 0.551779400 H7 H 0.526037770 0.795082380 0.232583020 H8 H 0.871236720 0.974905650 0.535474770 H9 H 0.201019010 0.569677920 0.178014260 H10 H 0.387643690 0.785266530 0.162461650 H11 H 1.056341060 1.133594250 0.749189660 H12 H 0.869709540 0.917982000 0.764724420 H13 H 0.361785200 0.249129090 0.028583390 H14 H 0.548426330 0.464734100 0.013048870 #END data_TH5_02448 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 11.66 _cell_length_b 66.7456 _cell_length_c 21.6676 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.862869460 0.567217420 0.626137690 C2 C 0.502034120 0.560657880 0.589177040 C3 C 0.984589900 0.587157220 0.546351030 C4 C 1.003286440 0.605297890 0.515395840 C5 C 0.665683880 0.579654100 0.623009770 C6 C 0.932219480 0.621807000 0.527092930 C7 C 0.573098850 0.544148610 0.577481960 C8 C 0.842379790 0.620192490 0.569755890 C9 C 0.865513850 0.573865860 0.693633160 C10 C 0.691220500 0.545456160 0.588680630 C11 C 0.731343260 0.597770930 0.647785640 C12 C 0.824527940 0.602232470 0.600101160 C13 C 0.921479970 0.573264610 0.800470600 C14 C 0.895724850 0.585693640 0.588383830 C15 C 0.928799000 0.565312570 0.740749260 C16 C 0.736877740 0.563115180 0.611292200 C17 C 0.549012850 0.578492570 0.612084800 C18 C 0.786583360 0.598346200 0.764157790 C19 C 0.794315200 0.590404360 0.705352280 C20 C 0.850407460 0.589772750 0.812169040 C21 C 0.904779180 0.589927080 0.922838960 C22 C 0.982632880 0.571842680 0.910024260 C23 C 0.407733230 0.523793440 0.542073280 C24 C 0.329884940 0.541879540 0.554879550 C25 C 1.039744320 0.642785440 0.452392050 C26 C 1.117589700 0.624699860 0.439574760 N1 N 1.091603680 0.607576960 0.472588240 N2 N 0.953936570 0.639557250 0.495245990 N3 N 0.983429120 0.565214340 0.849605640 N4 N 0.845747410 0.597192610 0.872267640 N5 N 0.522694830 0.526708370 0.554709270 N6 N 0.385031500 0.558688390 0.577369290 O1 O 1.038911170 0.564047430 0.950154460 O2 O 0.896212650 0.597200270 0.973642600 O3 O 0.370477770 0.508179100 0.522355770 O4 O 0.227774470 0.541334100 0.545824160 O5 O 1.053095140 0.658654560 0.426642840 O6 O 1.195789110 0.625500580 0.403142300 H1 H 0.918126720 0.554380080 0.617042760 H2 H 1.040100880 0.574467800 0.536961740 H3 H 0.787860940 0.633062420 0.578473350 H4 H 0.745478920 0.532588910 0.579469470 H5 H 0.676078550 0.610607370 0.656879510 H6 H 0.984074890 0.552530610 0.732185150 H7 H 0.493245320 0.591184840 0.620984870 H8 H 0.731821880 0.611122290 0.773705520 H9 H 0.572929260 0.514660540 0.546042710 H10 H 0.332631300 0.570485060 0.585589270 H11 H 0.794799300 0.609110230 0.881423100 H12 H 1.035117620 0.553288220 0.841866730 H13 H 1.143625810 0.595784170 0.463650590 H14 H 0.903328590 0.651608760 0.503206760 #END data_TH5_02449 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 44.9004 _cell_length_b 22.0311 _cell_length_c 11.0458 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.387524830 0.749966550 0.869764280 C2 C 0.434724870 0.899872190 1.030094650 C3 C 0.416034350 0.647734870 0.847062620 C4 C 0.431215080 0.600060880 0.904011550 C5 C 0.408114460 0.805313590 1.042452470 C6 C 0.434724710 0.600063420 1.030117520 C7 C 0.431214520 0.899871280 0.903990310 C8 C 0.423058110 0.647740750 1.099405790 C9 C 0.357853620 0.749978220 0.937620000 C10 C 0.416038720 0.852190320 0.847042810 C11 C 0.394020260 0.749972090 1.103150810 C12 C 0.408107230 0.694614900 1.042466560 C13 C 0.304623060 0.750010130 0.962212290 C14 C 0.404590740 0.694611720 0.916132900 C15 C 0.329709090 0.749991440 0.886751610 C16 C 0.404598350 0.805311770 0.916119890 C17 C 0.423062740 0.852192950 1.099389490 C18 C 0.336731410 0.750003340 1.139092420 C19 C 0.361369400 0.749983060 1.063954290 C20 C 0.308132400 0.750016990 1.088317750 C21 C 0.253428630 0.750043010 1.119568480 C22 C 0.249584310 0.750037730 0.981425330 C23 C 0.458474080 0.997347790 0.885352690 C24 C 0.462322020 0.997346020 1.023495920 C25 C 0.462340600 0.502611790 1.023521090 C26 C 0.458497970 0.502611560 0.885375780 N1 N 0.443183940 0.551722440 0.838665520 N2 N 0.449983110 0.551727590 1.082949400 N3 N 0.275762220 0.750023140 0.915637400 N4 N 0.282560420 0.750038770 1.159922800 N5 N 0.443176680 0.948215910 0.838642210 N6 N 0.449974450 0.948220500 1.082923910 O1 O 0.225325340 0.750048810 0.934300470 O2 O 0.232372530 0.750047590 1.187531280 O3 O 0.468192950 1.037601600 0.822598500 O4 O 0.475249830 1.037594310 1.075831160 O5 O 0.475282470 0.462381460 1.075855700 O6 O 0.468241090 0.462384180 0.822615100 H1 H 0.384795830 0.749966260 0.771707860 H2 H 0.413439240 0.647296710 0.749387400 H3 H 0.425898120 0.647307670 1.196968470 H4 H 0.413444810 0.852624220 0.749366960 H5 H 0.396750250 0.749976850 1.201206760 H6 H 0.326747410 0.749986320 0.789244720 H7 H 0.425901650 0.852630880 1.196952710 H8 H 0.339203020 0.750009740 1.236824650 H9 H 0.440816630 0.948842310 0.747497200 H10 H 0.452686180 0.948845290 1.173907130 H11 H 0.284741710 0.750040920 1.251150160 H12 H 0.272875210 0.750023040 0.824734640 H13 H 0.440829940 0.551098570 0.747517620 H14 H 0.452695100 0.551103090 1.173932760 #END data_TH5_02450 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 18.9819 _cell_length_b 18.9819 _cell_length_c 18.9819 _cell_angle_alpha 113.0256 _cell_angle_beta 113.0256 _cell_angle_gamma 113.0256 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.544156110 0.958021760 0.677859360 C2 C 0.689876070 0.999860800 0.947710380 C3 C 0.649461330 1.093936210 0.675578130 C4 C 0.733255020 1.145845470 0.684459420 C5 C 0.656230460 0.954171330 0.794186150 C6 C 0.797990460 1.124387250 0.702997790 C7 C 0.625138690 1.021315660 0.929171300 C8 C 0.779001670 1.050999740 0.712677280 C9 C 0.492242160 0.849449230 0.596330040 C10 C 0.575742200 1.009029150 0.842472590 C11 C 0.663963180 0.918308650 0.712169650 C12 C 0.696132390 1.000126830 0.703810260 C13 C 0.356666990 0.679504160 0.443634790 C14 C 0.631278820 1.021622430 0.685236370 C15 C 0.392658630 0.775928380 0.511358720 C16 C 0.591377880 0.975667200 0.775614520 C17 C 0.705286010 0.966093970 0.879570100 C18 C 0.522191820 0.732985600 0.548458450 C19 C 0.557093470 0.827950600 0.614903270 C20 C 0.421399910 0.658043430 0.462175820 C21 C 0.284686460 0.481869230 0.305645350 C22 C 0.213773530 0.505377670 0.285336270 C23 C 0.656773050 1.069394600 1.086543270 C24 C 0.727698460 1.045900170 1.106857040 C25 C 0.906151520 1.251450660 0.703094550 C26 C 0.835240540 1.274962790 0.682794410 N1 N 0.755035150 1.219428740 0.675378120 N2 N 0.880437760 1.177863000 0.711291210 N3 N 0.256990340 0.602683430 0.356870820 N4 N 0.382387170 0.561109970 0.392789750 N5 N 0.612037600 1.054719220 0.998986270 N6 N 0.737435590 1.013149970 1.034894680 O1 O 0.126505770 0.442845540 0.211878200 O2 O 0.256500910 0.399757140 0.249098410 O3 O 0.641556660 1.098599150 1.143421350 O4 O 0.771581380 1.055542540 1.180664760 O5 O 0.979091810 1.294565200 0.711253790 O6 O 0.849107850 1.337673360 0.674051040 H1 H 0.493818990 0.974706290 0.663445750 H2 H 0.599816600 1.111116720 0.661220620 H3 H 0.829584500 1.034962750 0.727026320 H4 H 0.525786120 1.025851350 0.828830370 H5 H 0.714301200 0.901625420 0.726589720 H6 H 0.341923760 0.791759080 0.496302890 H7 H 0.755551970 0.949691660 0.894626930 H8 H 0.571677710 0.715590190 0.562109230 H9 H 0.565507870 1.070510370 0.986612200 H10 H 0.784410080 0.997961600 1.049299040 H11 H 0.428234900 0.544487130 0.405164000 H12 H 0.209343960 0.617052860 0.342473430 H13 H 0.708971650 1.235758580 0.662000910 H14 H 0.927863520 1.163194350 0.724676630 #END data_TH5_02451 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 15.7738 _cell_length_b 21.8192 _cell_length_c 19.8257 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.850006340 0.802450160 0.540878760 C2 C 1.049386430 0.936469920 0.556262600 C3 C 0.871377300 0.698857430 0.603707920 C4 C 0.884477570 0.668582600 0.665161170 C5 C 0.928870610 0.882241320 0.600589450 C6 C 0.890300810 0.702265480 0.725193020 C7 C 1.043562050 0.902789230 0.496230180 C8 C 0.883032510 0.766258330 0.723834100 C9 C 0.770117790 0.839714430 0.555807990 C10 C 0.979877450 0.858570050 0.488505710 C11 C 0.860784250 0.864788220 0.651980350 C12 C 0.870112250 0.795771740 0.662962440 C13 C 0.629430190 0.878991700 0.537827990 C14 C 0.864276770 0.762027880 0.602822270 C15 C 0.697458040 0.842342070 0.516875620 C16 C 0.923036800 0.848498610 0.540449200 C17 C 0.991531560 0.925969240 0.608635490 C18 C 0.709112720 0.909747860 0.636996540 C19 C 0.775952270 0.873460190 0.615947120 C20 C 0.635255000 0.912677960 0.597857020 C21 C 0.490508460 0.954734400 0.582137440 C22 C 0.484128830 0.917834270 0.516376950 C23 C 1.167503840 0.957120570 0.447723200 C24 C 1.173889190 0.994013030 0.513489670 C25 C 0.911421510 0.607521850 0.792257490 C26 C 0.905049130 0.570624020 0.726494120 N1 N 0.892083640 0.605009480 0.668875260 N2 N 0.903365630 0.670257470 0.785165040 N3 N 0.554769700 0.883272560 0.500479750 N4 N 0.566054670 0.948529760 0.616763790 N5 N 1.102452530 0.914748510 0.445465900 N6 N 1.113730580 0.979996280 0.561754220 O1 O 0.421588800 0.919167740 0.481308800 O2 O 0.433277930 0.986800920 0.601860860 O3 O 1.216129290 0.964855780 0.401478130 O4 O 1.227840590 1.032478880 0.522039780 O5 O 0.922706400 0.583108980 0.846158780 O6 O 0.911033640 0.515470660 0.725604570 H1 H 0.845479190 0.776260640 0.494198760 H2 H 0.866959710 0.672352940 0.557523900 H3 H 0.887635110 0.791901790 0.770591890 H4 H 0.975925810 0.832745890 0.441830760 H5 H 0.865316390 0.890980490 0.698658180 H6 H 0.692301310 0.816445870 0.470323470 H7 H 0.996593410 0.952293970 0.654902180 H8 H 0.712974770 0.936006120 0.683382110 H9 H 1.099041590 0.890787440 0.401820170 H10 H 1.118734990 1.004675660 0.604813970 H11 H 0.569326620 0.973113600 0.659994940 H12 H 0.549633450 0.859210310 0.457008640 H13 H 0.888025300 0.580067200 0.625935980 H14 H 0.907707830 0.693960770 0.828928900 #END data_TH5_02452 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 11.043 _cell_length_b 18.5774 _cell_length_c 36.3152 _cell_angle_alpha 90.0 _cell_angle_beta 123.3842 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.247540760 0.915294130 0.392279330 C2 C -0.145801370 0.852407390 0.271286150 C3 C 0.487020960 0.911491840 0.394462430 C4 C 0.564755480 0.936325010 0.376844610 C5 C 0.045271770 0.936795730 0.316295910 C6 C 0.501366860 0.986020840 0.342057320 C7 C -0.082417280 0.802712560 0.306073350 C8 C 0.360176250 1.010933650 0.324850660 C9 C 0.205408630 0.985797080 0.404113050 C10 C 0.045685960 0.820366050 0.346196770 C11 C 0.130224540 1.007266550 0.327897590 C12 C 0.284221600 0.986142350 0.342432360 C13 C 0.179309960 1.070243690 0.449519730 C14 C 0.347725950 0.936357820 0.377283110 C15 C 0.224170810 1.002812030 0.444019770 C16 C 0.108772660 0.887010540 0.351145710 C17 C -0.081153450 0.919810460 0.276584620 C18 C 0.097313960 1.102252160 0.374408550 C19 C 0.141900260 1.035582130 0.369262440 C20 C 0.115912240 1.119937760 0.414731840 C21 C 0.086059150 1.209311020 0.459908870 C22 C 0.155503870 1.154872280 0.498016990 C23 C -0.276423880 0.713406490 0.261309370 C24 C -0.345852490 0.767843410 0.223199400 C25 C 0.722093630 0.988296180 0.339968440 C26 C 0.791528980 0.933851880 0.378074260 N1 N 0.705440520 0.912993360 0.392933450 N2 N 0.582648100 1.009259840 0.325545300 N3 N 0.195702740 1.090109850 0.489051320 N4 N 0.072886660 1.186373660 0.421661260 N5 N -0.150437020 0.736304590 0.299344950 N6 N -0.273227470 0.832572320 0.231958840 O1 O 0.173347810 1.168119480 0.533230600 O2 O 0.046071960 1.267916020 0.463376850 O3 O -0.328869220 0.654837380 0.258017200 O4 O -0.456130430 0.754624010 0.188155070 O5 O 0.785544130 1.010920540 0.323909480 O6 O 0.912823200 0.911111030 0.393759660 H1 H 0.296826310 0.876651360 0.419328550 H2 H 0.537091340 0.873023440 0.421390520 H3 H 0.312105990 1.049401970 0.297919160 H4 H 0.093874540 0.781507090 0.372917970 H5 H 0.080929840 1.045905770 0.300846480 H6 H 0.273127730 0.964731870 0.471158610 H7 H -0.131104480 0.957892410 0.249448440 H8 H 0.048115200 1.141108890 0.347687760 H9 H -0.105933290 0.699861320 0.324168720 H10 H -0.320260470 0.867900300 0.206539500 H11 H 0.026938830 1.222820350 0.396841680 H12 H 0.241301760 1.054781380 0.514472860 H13 H 0.752646170 0.877097620 0.418047220 H14 H 0.538311900 1.045144250 0.300420590 #END data_TH5_02453 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.8535 _cell_length_b 19.2962 _cell_length_c 19.3427 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.306836240 0.779672840 0.976857340 C2 C 0.226953960 0.949185790 0.849976440 C3 C 0.444415210 0.792225630 1.036687670 C4 C 0.492502630 0.829585340 1.082549840 C5 C 0.250325910 0.895194930 0.960200410 C6 C 0.462472790 0.888397980 1.116095940 C7 C 0.256980740 0.890373050 0.816430000 C8 C 0.384325180 0.909913550 1.103813330 C9 C 0.234504180 0.763808970 1.021834870 C10 C 0.283811220 0.833684640 0.855201870 C11 C 0.251259030 0.888518770 1.038940860 C12 C 0.337272340 0.872741790 1.058467740 C13 C 0.132673210 0.694117170 1.074365060 C14 C 0.367355990 0.813822030 1.024862080 C15 C 0.199038280 0.699848690 1.031103370 C16 C 0.280408790 0.836276470 0.926593540 C17 C 0.223723220 0.951373800 0.922331200 C18 C 0.138941640 0.817534670 1.098224250 C19 C 0.204417830 0.822728260 1.055439840 C20 C 0.102639630 0.752930050 1.107907420 C21 C -0.003723760 0.683845520 1.163629730 C22 C 0.029175010 0.619418990 1.126883530 C23 C 0.234278170 0.943267310 0.701242230 C24 C 0.201391340 1.007697870 0.737991650 C25 C 0.590073650 0.907410980 1.177113240 C26 C 0.622972110 0.842987130 1.140360470 N1 N 0.570573540 0.810064130 1.096303680 N2 N 0.512402630 0.923992870 1.161286210 N3 N 0.094697700 0.630900930 1.085489310 N4 N 0.036516380 0.744830970 1.150463810 N5 N 0.259087440 0.890446930 0.744372280 N6 N 0.200915100 1.004372510 0.809355870 O1 O -0.000451080 0.562896860 1.133922440 O2 O -0.060749130 0.680995450 1.201291630 O3 O 0.238002470 0.939424280 0.639032320 O4 O 0.177725890 1.057536970 0.706399170 O5 O 0.629656350 0.940951010 1.216942040 O6 O 0.689966370 0.822857340 1.149563720 H1 H 0.330185220 0.733942120 0.950771390 H2 H 0.468236770 0.746769460 1.010986540 H3 H 0.361656230 0.955513950 1.130046130 H4 H 0.306950080 0.788406880 0.828725490 H5 H 0.227908420 0.934251700 1.065021880 H6 H 0.221818910 0.653999930 1.005379540 H7 H 0.200367890 0.997149390 0.947791990 H8 H 0.115223070 0.862741550 1.124430510 H9 H 0.280612680 0.848332430 0.719417990 H10 H 0.179079330 1.047201490 0.832852560 H11 H 0.014155550 0.786838770 1.175036630 H12 H 0.115707610 0.587968900 1.061611070 H13 H 0.593092600 0.767704000 1.072453140 H14 H 0.491548730 0.966568970 1.185891600 #END data_TH5_02454 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.4034 _cell_length_b 18.9916 _cell_length_c 16.4734 _cell_angle_alpha 90.0 _cell_angle_beta 109.5391 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.070429700 0.735628090 0.131623370 C2 C 0.134614080 0.726012890 -0.094290950 C3 C 0.103092160 0.849371480 0.224821360 C4 C 0.095718430 0.922536660 0.229224750 C5 C 0.056128200 0.765885520 -0.017422010 C6 C 0.053488160 0.960093050 0.156293710 C7 C 0.176842820 0.688454630 -0.021362050 C8 C 0.018589450 0.924523880 0.078882540 C9 C -0.009386060 0.711764320 0.098200210 C10 C 0.158425500 0.689744670 0.053936070 C11 C -0.007726150 0.805133850 -0.003352140 C12 C 0.026158850 0.852306600 0.075099690 C13 C -0.115151360 0.643786620 0.093908670 C14 C 0.068464240 0.814682180 0.148163060 C15 C -0.040702920 0.659284470 0.132543480 C16 C 0.098434210 0.728260820 0.055639520 C17 C 0.073921040 0.764900910 -0.092002090 C18 C -0.125205700 0.734429570 -0.013398760 C19 C -0.051692500 0.749386640 0.025135250 C20 C -0.157380780 0.681339100 0.020974360 C21 C -0.268377930 0.613033450 0.013143380 C22 C -0.222116790 0.571894570 0.093037940 C23 C 0.259711750 0.645583930 -0.097190400 C24 C 0.213455190 0.686733370 -0.177079780 C25 C 0.079622930 1.073027550 0.236430180 C26 C 0.125889360 1.031886550 0.316321440 N1 N 0.129466410 0.960064940 0.304873080 N2 N 0.047661910 1.032817210 0.163595740 N3 N -0.149418170 0.591418710 0.125923490 N4 N -0.231222180 0.664161840 -0.015363310 N5 N 0.236738230 0.650488120 -0.026524670 N6 N 0.154931890 0.723238310 -0.167800020 O1 O -0.247846970 0.525810940 0.124519710 O2 O -0.332651130 0.601231520 -0.021926290 O3 O 0.312360440 0.611473910 -0.096662700 O4 O 0.227571440 0.686913200 -0.243106450 O5 O 0.071990440 1.136060210 0.237670010 O6 O 0.156809300 1.060644040 0.384119270 H1 H 0.103267170 0.706423990 0.188331070 H2 H 0.135906520 0.820794860 0.281651840 H3 H -0.013974240 0.954093490 0.022799560 H4 H 0.191478250 0.660488750 0.110037790 H5 H -0.040560450 0.834335730 -0.060063480 H6 H -0.008499400 0.629901570 0.188983230 H7 H 0.041590820 0.793789080 -0.148813210 H8 H -0.158382250 0.763185610 -0.069878230 H9 H 0.267750230 0.623099730 0.025629640 H10 H 0.124956960 0.750098960 -0.220972360 H11 H -0.262419230 0.690831230 -0.068057170 H12 H -0.119622340 0.563846430 0.178559920 H13 H 0.160152210 0.933660410 0.358072970 H14 H 0.017349400 1.060653640 0.111467510 #END data_TH5_02455 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.917 _cell_length_b 24.2536 _cell_length_c 23.7827 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.978615270 0.072437970 0.069132680 C2 C 0.686598650 0.130797220 0.157545430 C3 C 1.102142430 0.145426870 0.018091880 C4 C 1.168566120 0.192913980 0.022376620 C5 C 0.885628470 0.116577180 0.148977960 C6 C 1.185046440 0.218008760 0.074827810 C7 C 0.670117000 0.105701000 0.105095730 C8 C 1.135117620 0.195643700 0.123048660 C9 C 1.034542720 0.034204360 0.111859300 C10 C 0.762217480 0.085959000 0.074497640 C11 C 1.009114120 0.118881240 0.166205200 C12 C 1.069682500 0.148767490 0.118441780 C13 C 1.118127960 -0.049290270 0.146868670 C14 C 1.053174280 0.123626720 0.065895950 C15 C 1.067741930 -0.019737260 0.102986520 C16 C 0.869117600 0.091436780 0.096432810 C17 C 0.795198280 0.136177760 0.179454910 C18 C 1.100708860 0.030475090 0.207944620 C19 C 1.051049360 0.059343590 0.164406170 C20 C 1.134601460 -0.024197280 0.199320960 C21 C 1.221540840 -0.109083840 0.237860150 C22 C 1.203491140 -0.136572770 0.180401520 C23 C 0.464186130 0.119173200 0.111477860 C24 C 0.482242210 0.146670090 0.168932910 C25 C 1.304733460 0.290612610 0.032421080 C26 C 1.286672440 0.263124680 -0.025037870 N1 N 1.219822140 0.216571510 -0.024475430 N2 N 1.251745480 0.265184260 0.077129210 N3 N 1.153135540 -0.103747500 0.140165630 N4 N 1.185043150 -0.055139140 0.241774290 N5 N 0.560643370 0.101224090 0.084924020 N6 N 0.592569350 0.149834370 0.186528220 O1 O 1.231542690 -0.183570270 0.171347770 O2 O 1.264647580 -0.133176770 0.276672360 O3 O 0.371956840 0.113770300 0.091216360 O4 O 0.405057720 0.164181690 0.196535610 O5 O 1.361326660 0.331556770 0.037810240 O6 O 1.328208910 0.281170890 -0.067520800 H1 H 0.965797880 0.052924450 0.028348620 H2 H 1.089918940 0.126318640 -0.022711110 H3 H 1.148404870 0.215389500 0.163450490 H4 H 0.748542250 0.066599030 0.033934450 H5 H 1.021922520 0.138395000 0.206989850 H6 H 1.055374330 -0.039546510 0.062543610 H7 H 0.807039180 0.155668480 0.220097800 H8 H 1.113844190 0.049515200 0.248709650 H9 H 0.547424100 0.083193160 0.047106340 H10 H 0.603156010 0.168053000 0.224460200 H11 H 1.197498270 -0.037571450 0.279882820 H12 H 1.141785620 -0.122422820 0.102521050 H13 H 1.208671980 0.198913770 -0.062642130 H14 H 1.264408780 0.283766740 0.114716400 #END data_TH5_02456 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 24.0024 _cell_length_b 22.953 _cell_length_c 13.6726 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.722706850 0.979347480 0.519105700 C2 C 0.794463930 0.876693500 0.287626370 C3 C 0.641331270 1.049202660 0.473523260 C4 C 0.587500760 1.055477510 0.435287780 C5 C 0.722511620 0.897244470 0.405127430 C6 C 0.557848650 1.006359130 0.403619180 C7 C 0.824117110 0.925810090 0.319296390 C8 C 0.581996650 0.950914960 0.410150130 C9 C 0.713292570 0.934724150 0.600436310 C10 C 0.802691820 0.960780970 0.394409110 C11 C 0.667829810 0.888442950 0.460495400 C12 C 0.635146120 0.945114610 0.447977000 C13 C 0.718695390 0.894058620 0.762307270 C14 C 0.664851380 0.994321640 0.479704690 C15 C 0.730797780 0.939126440 0.696521870 C16 C 0.752217640 0.946450690 0.436853250 C17 C 0.743353780 0.862493400 0.331035820 C18 C 0.671468750 0.840836260 0.633151280 C19 C 0.683588630 0.885515750 0.568710100 C20 C 0.689046860 0.844938430 0.730637960 C21 C 0.693222600 0.800726180 0.896008880 C22 C 0.725703050 0.854534310 0.930700360 C23 C 0.899678380 0.906917850 0.199675100 C24 C 0.867191590 0.853114820 0.164975090 C25 C 0.476736090 1.067100600 0.356325730 C26 C 0.509220670 1.120908380 0.391010270 N1 N 0.561864130 1.109783120 0.427422450 N2 N 0.504424140 1.014634600 0.366074330 N3 N 0.735363810 0.896307030 0.859920030 N4 N 0.677931940 0.801152790 0.798570620 N5 N 0.874784920 0.938294770 0.274045590 N6 N 0.817345280 0.843146560 0.212702440 O1 O 0.741543510 0.859658800 1.014059770 O2 O 0.681994810 0.761027690 0.950470380 O3 O 0.943830250 0.920557210 0.164120900 O4 O 0.884274330 0.821933580 0.100503420 O5 O 0.430302070 1.070736780 0.322947460 O6 O 0.489853000 1.169374540 0.386519730 H1 H 0.745764810 1.017539790 0.543729730 H2 H 0.663928520 1.087506940 0.497836710 H3 H 0.558686940 0.913174300 0.385428890 H4 H 0.825977210 0.998709020 0.418381470 H5 H 0.644775260 0.850249470 0.435866650 H6 H 0.753774040 0.976963890 0.721782740 H7 H 0.720731580 0.824375160 0.305980950 H8 H 0.648543240 0.802624440 0.609380460 H9 H 0.896675690 0.973625860 0.296141080 H10 H 0.796406280 0.807542590 0.189053240 H11 H 0.656555350 0.765413420 0.776775640 H12 H 0.756813660 0.931507140 0.883860660 H13 H 0.582767590 1.145659660 0.449983250 H14 H 0.482499100 0.979571070 0.342907660 #END data_TH5_02457 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 19.7028 _cell_length_b 7.8012 _cell_length_c 21.9549 _cell_angle_alpha 90.0 _cell_angle_beta 75.1275 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.787662860 0.074834390 0.433769550 C2 C 0.902150620 -0.031023260 0.572252540 C3 C 0.820992030 -0.100314980 0.329422440 C4 C 0.827019500 -0.261503060 0.300362510 C5 C 0.813930060 -0.097849520 0.517841350 C6 C 0.809228630 -0.409936670 0.336970740 C7 C 0.919940110 0.117412460 0.535646530 C8 C 0.785393820 -0.397337770 0.402677100 C9 C 0.711153530 0.073682480 0.472456570 C10 C 0.884370280 0.158080220 0.489869700 C11 C 0.754737460 -0.199873520 0.501521640 C12 C 0.779604030 -0.237744460 0.430974090 C13 C 0.593337730 0.179231360 0.512045810 C14 C 0.797425720 -0.089042310 0.394299560 C15 C 0.661641390 0.200232920 0.473776010 C16 C 0.831752740 0.050852230 0.481168040 C17 C 0.848770940 -0.138951260 0.563122730 C18 C 0.626042450 -0.096776100 0.547035540 C19 C 0.693330740 -0.075016490 0.509132990 C20 C 0.575547690 0.030804460 0.548657430 C21 C 0.453272880 0.132644430 0.591172320 C22 C 0.472761810 0.295242540 0.551067590 C23 C 1.011698570 0.193263360 0.590029230 C24 C 0.992215070 0.030647260 0.630126280 C25 C 0.838920900 -0.594655910 0.241857070 C26 C 0.858415440 -0.432053280 0.201754610 N1 N 0.850501640 -0.280057940 0.235165880 N2 N 0.816039630 -0.567594530 0.306080650 N3 N 0.541446980 0.302812070 0.515114060 N4 N 0.506985860 0.015289460 0.586038140 N5 N 0.973372570 0.221061450 0.546329830 N6 N 0.938907850 -0.066469930 0.617244340 O1 O 0.430741280 0.407953710 0.551197850 O2 O 0.395012980 0.109880220 0.624705370 O3 O 1.057346280 0.289408680 0.596508420 O4 O 1.021636240 -0.008698650 0.670005910 O5 O 0.843430010 -0.735742440 0.218568690 O6 O 0.879173080 -0.437670730 0.145055870 H1 H 0.801497010 0.190254310 0.405305370 H2 H 0.834898170 0.013795490 0.300651140 H3 H 0.771759610 -0.513035330 0.430582830 H4 H 0.898549410 0.273290410 0.461781850 H5 H 0.740906870 -0.315289750 0.529988590 H6 H 0.674870540 0.315618310 0.445616690 H7 H 0.835404240 -0.253545910 0.591712850 H8 H 0.611729150 -0.211187360 0.575559780 H9 H 0.986800430 0.328697690 0.520257510 H10 H 0.926646050 -0.173222740 0.644037420 H11 H 0.493357160 -0.091197850 0.612736520 H12 H 0.553514510 0.410702380 0.488941390 H13 H 0.863555450 -0.174013700 0.208107810 H14 H 0.803391180 -0.675927010 0.331893170 #END data_TH5_02458 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 14.3419 _cell_length_b 21.7554 _cell_length_c 35.1783 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.209886210 0.116350300 0.190980770 C2 C 0.200963170 -0.074776640 0.159463950 C3 C 0.354134090 0.154024580 0.229357930 C4 C 0.451111600 0.161482720 0.230833080 C5 C 0.256508110 0.028801720 0.151744440 C6 C 0.506565180 0.142617720 0.200162230 C7 C 0.145507290 -0.055912000 0.190133670 C8 C 0.465099600 0.116273220 0.167984770 C9 C 0.185535880 0.149350520 0.153925020 C10 C 0.145733540 0.005766520 0.201607480 C11 C 0.312514450 0.081435780 0.134217660 C12 C 0.369335740 0.109079640 0.166765350 C13 C 0.103762080 0.219378930 0.112831520 C14 C 0.313781780 0.127979880 0.197491320 C15 C 0.117267190 0.193502250 0.148889930 C16 C 0.200953810 0.047700340 0.182470170 C17 C 0.256704200 -0.031983240 0.140234020 C18 C 0.228223180 0.155748770 0.087515630 C19 C 0.241087180 0.130449990 0.123198220 C20 C 0.159210580 0.200511260 0.082160040 C21 C 0.077523720 0.271816000 0.038367950 C22 C 0.016780020 0.292483110 0.071966960 C23 C 0.085641000 -0.161793590 0.199520880 C24 C 0.146398120 -0.182460520 0.165925160 C25 C 0.650719620 0.176251880 0.233099630 C26 C 0.589972850 0.196913220 0.266699630 N1 N 0.495315220 0.187453610 0.262266870 N2 N 0.602736850 0.150908700 0.202853750 N3 N 0.035946890 0.264031570 0.106207980 N4 N 0.143356780 0.227480210 0.046792390 N5 N 0.091150120 -0.100038340 0.208437200 N6 N 0.198569060 -0.136580670 0.149023810 O1 O -0.043348780 0.330905320 0.068484010 O2 O 0.068012160 0.293028040 0.006895100 O3 O 0.036696430 -0.197274630 0.216784220 O4 O 0.148080890 -0.235160920 0.155201970 O5 O 0.734457700 0.181888770 0.233312170 O6 O 0.623101380 0.219758090 0.294907210 H1 H 0.166765340 0.131018000 0.214829310 H2 H 0.311838780 0.168784160 0.253253480 H3 H 0.508659250 0.101823030 0.144396390 H4 H 0.102551190 0.019892180 0.225385590 H5 H 0.355632270 0.066763550 0.110369290 H6 H 0.073967200 0.208430360 0.172444000 H7 H 0.299374340 -0.047063560 0.116526540 H8 H 0.270768910 0.141464780 0.063583380 H9 H 0.050732990 -0.087100400 0.230634720 H10 H 0.238251160 -0.150888750 0.126927710 H11 H 0.182858630 0.214321780 0.024371630 H12 H -0.004641340 0.278117390 0.128084100 H13 H 0.456181770 0.201290180 0.284638830 H14 H 0.643692870 0.137506140 0.180927380 #END data_TH5_02459 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.2453 _cell_length_b 10.4581 _cell_length_c 36.2172 _cell_angle_alpha 90.0 _cell_angle_beta 38.1444 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.202399090 1.161736950 0.285486480 C2 C 0.111039670 1.417221550 0.248374340 C3 C 0.290601930 1.260975800 0.293942560 C4 C 0.291246030 1.347263340 0.323200670 C5 C 0.100620630 1.323276030 0.314330580 C6 C 0.215628540 1.421926370 0.370478650 C7 C 0.186654580 1.342556470 0.201096970 C8 C 0.139289140 1.410382790 0.388546670 C9 C 0.119555310 1.081614730 0.337634690 C10 C 0.219285600 1.257781430 0.210667900 C11 C 0.062452330 1.299917540 0.372984240 C12 C 0.139224890 1.324988600 0.359423600 C13 C 0.032788380 0.890664930 0.392476590 C14 C 0.214978440 1.250188740 0.312060950 C15 C 0.114353420 0.949613930 0.341181860 C16 C 0.176373490 1.248478100 0.266967490 C17 C 0.067972060 1.407191220 0.305274500 C18 C -0.036961920 1.099014190 0.435783820 C19 C 0.043799860 1.156412150 0.384997510 C20 C -0.042830660 0.965326570 0.439752850 C21 C -0.135803230 0.771997310 0.498497300 C22 C -0.052966570 0.690208660 0.446707240 C23 C 0.200921560 1.435878860 0.130900660 C24 C 0.118092110 1.517681370 0.182690550 C25 C 0.290714290 1.525510900 0.384161940 C26 C 0.373552840 1.443727660 0.332367540 N1 N 0.365709390 1.361885290 0.306716910 N2 N 0.219229050 1.506519570 0.398300010 N3 N 0.023895760 0.758020300 0.398341000 N4 N -0.122590520 0.902651470 0.489921260 N5 N 0.227377460 1.355638040 0.145244560 N6 N 0.080896830 1.500265910 0.236828200 O1 O -0.055362010 0.574837850 0.448458180 O2 O -0.207206250 0.724765730 0.543399030 O3 O 0.239819370 1.441796820 0.081275550 O4 O 0.087988980 1.591762560 0.176211430 O5 O 0.288709440 1.600905550 0.410445010 O6 O 0.440567170 1.450995080 0.315494720 H1 H 0.261196460 1.103681000 0.248723810 H2 H 0.349488170 1.203622270 0.257396760 H3 H 0.081105630 1.468628720 0.425195120 H4 H 0.277869610 1.200418600 0.173765690 H5 H 0.003654980 1.357976960 0.409744080 H6 H 0.172491770 0.890938180 0.304837070 H7 H 0.009482830 1.465419580 0.341569410 H8 H -0.095898750 1.155931450 0.472632680 H9 H 0.282047820 1.302337440 0.110668360 H10 H 0.026362670 1.554808780 0.270532720 H11 H -0.177771350 0.955300860 0.524425590 H12 H 0.077926600 0.702838620 0.364562510 H13 H 0.420825890 1.308625960 0.272643600 H14 H 0.165131030 1.561083080 0.432513130 #END data_TH5_02460 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 14.1102 _cell_length_b 20.0537 _cell_length_c 25.1476 _cell_angle_alpha 90.0 _cell_angle_beta 109.3582 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.284594090 0.407461600 0.895264910 C2 C 0.147629060 0.312396220 0.734496550 C3 C 0.426118280 0.342614890 0.970831560 C4 C 0.520858560 0.312361170 0.985730670 C5 C 0.282325670 0.372353410 0.801726880 C6 C 0.574523040 0.312361730 0.947750290 C7 C 0.093962780 0.312397400 0.772475400 C8 C 0.533502130 0.342614120 0.894830590 C9 C 0.307366530 0.477676550 0.879141890 C10 C 0.134995740 0.342628720 0.825403240 C11 C 0.383910750 0.407462410 0.824973330 C12 C 0.439949130 0.372356980 0.880466060 C13 C 0.307384990 0.597627850 0.879094650 C14 C 0.386188560 0.372357590 0.918515550 C15 C 0.280542220 0.537143170 0.898111800 C16 C 0.228563660 0.372353260 0.839775020 C17 C 0.242385760 0.342627570 0.749403500 C18 C 0.387916270 0.537145470 0.822107450 C19 C 0.361124880 0.477677560 0.841091160 C20 C 0.361043080 0.597629030 0.841111400 C21 C 0.363583630 0.721270230 0.839290140 C22 C 0.304800320 0.721268940 0.880897600 C23 C -0.047402090 0.250607450 0.704947960 C24 C 0.011391990 0.250600730 0.663345020 C25 C 0.715836270 0.250501070 1.015250190 C26 C 0.657045200 0.250495840 1.056854460 N1 N 0.564535640 0.281680330 1.037907000 N2 N 0.668490640 0.281680160 0.964333760 N3 N 0.282226990 0.658954000 0.896886110 N4 N 0.386167500 0.658956090 0.823305090 N5 N -0.000025000 0.281743040 0.755880500 N6 N 0.103929620 0.281745860 0.682308510 O1 O 0.280301800 0.772322710 0.898223880 O2 O 0.388073290 0.772324730 0.821960810 O3 O -0.129212530 0.225103680 0.693644070 O4 O -0.021429740 0.225084290 0.617383450 O5 O 0.797606920 0.224943550 1.026533070 O6 O 0.689830290 0.224927970 1.102797190 H1 H 0.242863720 0.407461210 0.924796180 H2 H 0.385197350 0.342340190 1.000542600 H3 H 0.575663520 0.342336910 0.865739200 H4 H 0.092833120 0.342351360 0.854494010 H5 H 0.425634760 0.407460580 0.795438880 H6 H 0.239004760 0.537694490 0.927514960 H7 H 0.283306970 0.342352940 0.719692540 H8 H 0.429452070 0.537698400 0.792703460 H9 H -0.039672280 0.281349840 0.782860350 H10 H 0.141795230 0.281346770 0.654438610 H11 H 0.424919920 0.659752160 0.795878130 H12 H 0.243471860 0.659748130 0.924311700 H13 H 0.526668540 0.281273340 1.065776220 H14 H 0.708135200 0.281280350 0.937352450 #END data_TH5_02461 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 21.4183 _cell_length_b 7.5766 _cell_length_c 20.6541 _cell_angle_alpha 90.0 _cell_angle_beta 103.681 _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 0.173123070 0.517874290 0.560998770 C2 C 0.071481420 1.001029680 0.575403200 C3 C 0.164120460 0.387521320 0.442553320 C4 C 0.174344340 0.411158260 0.378567690 C5 C 0.159842220 0.838126040 0.551622220 C6 C 0.201292350 0.568786500 0.362249280 C7 C 0.044534360 0.843404570 0.591723890 C8 C 0.218042760 0.702944300 0.409898660 C9 C 0.240049910 0.553514630 0.604967600 C10 C 0.075587380 0.682292290 0.587907530 C11 C 0.222995690 0.809601030 0.530798400 C12 C 0.207785830 0.678524120 0.472930720 C13 C 0.334861960 0.500262490 0.691909800 C14 C 0.180790320 0.520609490 0.489279030 C15 C 0.273578820 0.448289310 0.656229150 C16 C 0.132845790 0.680215300 0.567970800 C17 C 0.129511540 0.997715250 0.555249800 C18 C 0.327500290 0.763715900 0.623581360 C19 C 0.267046040 0.711431240 0.588621600 C20 C 0.361808440 0.657895890 0.675594960 C21 C 0.460801290 0.610372780 0.764442920 C22 C 0.431281590 0.437695330 0.782316690 C23 C -0.047800620 1.003950170 0.617015130 C24 C -0.018283830 1.176623150 0.599130320 C25 C 0.195891150 0.463364500 0.247360500 C26 C 0.166365870 0.290694380 0.265235180 N1 N 0.158402750 0.281274960 0.329616330 N2 N 0.210603550 0.586622820 0.298004610 N3 N 0.370697050 0.399100690 0.744012310 N4 N 0.422895320 0.704464020 0.712409560 N5 N -0.013256380 0.852907960 0.611521740 N6 N 0.038946420 1.158250200 0.579912160 O1 O 0.459329360 0.343040090 0.826772870 O2 O 0.513446490 0.659560410 0.794000370 O3 O -0.097687250 1.001421120 0.634594680 O4 O -0.043583060 1.317949970 0.601801540 O5 O 0.205412260 0.488676740 0.192791100 O6 O 0.151282260 0.172155870 0.225555760 H1 H 0.152168390 0.395309440 0.573688730 H2 H 0.143232000 0.264993770 0.454676650 H3 H 0.238872300 0.824461630 0.396755990 H4 H 0.054319170 0.561023220 0.600648860 H5 H 0.243946680 0.932173290 0.518110000 H6 H 0.253155630 0.326017850 0.669258970 H7 H 0.149965960 1.120487350 0.542728180 H8 H 0.348795670 0.885497230 0.611352730 H9 H -0.033298840 0.740160780 0.623467690 H10 H 0.057820850 1.273154310 0.568281470 H11 H 0.442983990 0.817938180 0.701202410 H12 H 0.351864280 0.284921150 0.756373390 H13 H 0.138890810 0.166731060 0.340663470 H14 H 0.230018480 0.699726260 0.285485280 #END data_TH5_02462 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 22.1747 _cell_length_b 22.1747 _cell_length_c 22.1747 _cell_angle_alpha 116.5145 _cell_angle_beta 116.5145 _cell_angle_gamma 116.5145 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.311067340 0.400133670 0.043004850 C2 C 0.071148140 0.323786590 -0.201105960 C3 C 0.507407420 0.532664160 0.140314590 C4 C 0.608473430 0.639495810 0.208231520 C5 C 0.238459010 0.447612350 -0.009238260 C6 C 0.626215150 0.723567350 0.250331920 C7 C 0.053403370 0.239713640 -0.243206940 C8 C 0.542908130 0.700893990 0.224556550 C9 C 0.309479380 0.433066030 0.118756110 C10 C 0.128878810 0.260031380 -0.167553510 C11 C 0.343900750 0.555725290 0.120919350 C12 C 0.443405130 0.595224700 0.157460810 C13 C 0.293891990 0.428420900 0.217654810 C14 C 0.425632400 0.511002000 0.115286250 C15 C 0.292882370 0.388724320 0.146735380 C16 C 0.220683980 0.363388680 -0.051415090 C17 C 0.164386110 0.428267970 -0.083305770 C18 C 0.328371140 0.556944050 0.230969800 C19 C 0.327248920 0.517286650 0.160929610 C20 C 0.311625580 0.512486270 0.259749000 C21 C 0.296401980 0.511642240 0.363670860 C22 C 0.276971500 0.419549280 0.317555120 C23 C -0.119903200 0.108131280 -0.442951520 C24 C -0.100458390 0.200235110 -0.396831190 C25 C 0.815499270 0.859938820 0.348079690 C26 C 0.796059770 0.767838390 0.301952650 N1 N 0.693627010 0.665753980 0.235994520 N2 N 0.727994840 0.828611550 0.317547230 N3 N 0.277605250 0.386616470 0.248474540 N4 N 0.311953530 0.549460690 0.330013680 N5 N -0.040444100 0.137050400 -0.361011350 N6 N -0.006076000 0.299906740 -0.279456250 O1 O 0.262237090 0.379178960 0.340423690 O2 O 0.297875420 0.548009580 0.424974790 O3 O -0.199221880 0.017083910 -0.543810490 O4 O -0.163568640 0.185927600 -0.459265800 O5 O 0.901391510 0.952946780 0.406799630 O6 O 0.865751150 0.784110010 0.322232740 H1 H 0.297268790 0.334759800 0.010266300 H2 H 0.494516550 0.468176240 0.108155130 H3 H 0.557483510 0.766565150 0.257572840 H4 H 0.114373790 0.194380760 -0.201028320 H5 H 0.357691330 0.621093300 0.153649330 H6 H 0.279082750 0.323626690 0.114604910 H7 H 0.177348570 0.492777640 -0.051598920 H8 H 0.342025320 0.621996920 0.264008890 H9 H -0.054368110 0.075517490 -0.392683180 H10 H 0.005634240 0.359802160 -0.250321820 H11 H 0.324661680 0.610139880 0.361071280 H12 H 0.264687230 0.325872570 0.218725110 H13 H 0.682019510 0.605888660 0.206193970 H14 H 0.742018150 0.890172980 0.348562370 #END data_TH5_02463 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 23.4049 _cell_length_b 17.4009 _cell_length_c 21.8259 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.104744330 0.798310210 0.585426240 C2 C -0.073803550 0.838179940 0.550216650 C3 C 0.134297160 0.764897960 0.697259540 C4 C 0.128859220 0.714881000 0.747235220 C5 C 0.006531600 0.755157850 0.568760190 C6 C 0.092983780 0.650574660 0.743152600 C7 C -0.037928570 0.902485940 0.554296940 C8 C 0.062507500 0.636219450 0.689090850 C9 C 0.122017710 0.743161130 0.534153970 C10 C 0.020552220 0.892840900 0.565693230 C11 C 0.038348420 0.679297960 0.577870090 C12 C 0.068121540 0.685880500 0.639986530 C13 C 0.177500900 0.695528070 0.449510840 C14 C 0.104062730 0.750302210 0.644076130 C15 C 0.167464510 0.751702660 0.494233810 C16 C 0.042471330 0.819580060 0.572849380 C17 C -0.051236820 0.764158670 0.557526790 C18 C 0.095673780 0.623028200 0.486059190 C19 C 0.086076280 0.678739680 0.530062180 C20 C 0.141623520 0.631224520 0.445425050 C21 C 0.197138330 0.579112190 0.357991590 C22 C 0.236439230 0.649555370 0.362465980 C23 C -0.119055650 0.991072770 0.535359890 C24 C -0.158356830 0.920627480 0.530895630 C25 C 0.116851230 0.611066570 0.849302230 C26 C 0.156147870 0.681515170 0.853776210 N1 N 0.158358600 0.726937610 0.801894190 N2 N 0.088862380 0.602368290 0.793986350 N3 N 0.222695280 0.701335670 0.408152380 N4 N 0.153193940 0.576771470 0.400236160 N5 N -0.062208660 0.975034760 0.546726570 N6 N -0.131702410 0.850465320 0.538817080 O1 O 0.276439010 0.658649160 0.328305290 O2 O 0.204402260 0.529512730 0.320110500 O3 O -0.136888420 1.055728350 0.529312190 O4 O -0.208933470 0.926593440 0.521136210 O5 O 0.111031160 0.566685830 0.891355700 O6 O 0.183062810 0.695832160 0.899559300 H1 H 0.132639130 0.848314020 0.588599670 H2 H 0.162184230 0.814513700 0.700894050 H3 H 0.034849640 0.586277490 0.686406280 H4 H 0.047952880 0.943003410 0.568768490 H5 H 0.010450080 0.629297830 0.574695370 H6 H 0.195493130 0.801261720 0.497007000 H7 H -0.079378130 0.714760720 0.554279920 H8 H 0.068155670 0.573031800 0.482506200 H9 H -0.036833330 1.022021240 0.549547610 H10 H -0.158140660 0.804576210 0.535749870 H11 H 0.127655370 0.530018380 0.396726480 H12 H 0.248968880 0.747459030 0.410538940 H13 H 0.184423220 0.773147240 0.805529470 H14 H 0.063118800 0.555697560 0.791723520 #END data_TH5_02464 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 25.3173 _cell_length_b 22.5052 _cell_length_c 12.4184 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.894075200 0.165772790 0.163652610 C2 C 0.733838950 0.210183440 0.080019680 C3 C 0.908760390 0.101237620 0.334978620 C4 C 0.899131450 0.047517870 0.388539570 C5 C 0.807232340 0.142468920 0.088504550 C6 C 0.868377970 0.003406690 0.339335470 C7 C 0.764592290 0.254295240 0.129219730 C8 C 0.847220010 0.012969850 0.236520730 C9 C 0.917299460 0.144178200 0.056982380 C10 C 0.817006660 0.242250820 0.158150170 C11 C 0.837158690 0.084136000 0.072589310 C12 C 0.856916170 0.066119060 0.184231140 C13 C 0.979240810 0.139243040 -0.089624870 C14 C 0.887726130 0.110309490 0.233523280 C15 C 0.963386520 0.163788760 0.008906590 C16 C 0.838040980 0.186659900 0.137795940 C17 C 0.755466650 0.153979550 0.059694180 C18 C 0.901845740 0.075526050 -0.089559080 C19 C 0.886489520 0.099988740 0.007686750 C20 C 0.948485860 0.095135010 -0.138833150 C21 C 1.010896460 0.087978740 -0.292247040 C22 C 1.044586190 0.136298730 -0.238343360 C23 C 0.690382400 0.326163170 0.122754500 C24 C 0.656691280 0.277838040 0.068866060 C25 C 0.878681840 -0.063374840 0.496833860 C26 C 0.912367600 -0.015050740 0.550738500 N1 N 0.919382060 0.036106720 0.490877240 N2 N 0.859807700 -0.049342340 0.395563710 N3 N 1.025334390 0.157408060 -0.141499190 N4 N 0.965756240 0.071965750 -0.236824970 N5 N 0.741463820 0.309564570 0.147913030 N6 N 0.681891950 0.224115970 0.052597410 O1 O 1.084995400 0.154342620 -0.278270380 O2 O 1.023243320 0.065759510 -0.377071630 O3 O 0.673170630 0.375101690 0.141550990 O4 O 0.611408700 0.286513110 0.042778730 O5 O 0.869497620 -0.110204110 0.540394500 O6 O 0.931243730 -0.021616950 0.639213740 H1 H 0.917987520 0.200073550 0.201910800 H2 H 0.932620860 0.135094750 0.373780010 H3 H 0.823465350 -0.021465530 0.199147010 H4 H 0.840474380 0.276709490 0.196200670 H5 H 0.813243240 0.049838410 0.034329990 H6 H 0.987479530 0.197910740 0.046324490 H7 H 0.731322400 0.120144770 0.021564000 H8 H 0.878322780 0.041359680 -0.128327060 H9 H 0.763186890 0.341867950 0.183381260 H10 H 0.659197940 0.192708020 0.017015010 H11 H 0.943959210 0.040079310 -0.273329020 H12 H 1.047952170 0.189230700 -0.106939580 H13 H 0.941659170 0.067548410 0.527443660 H14 H 0.837673970 -0.081611970 0.361062510 #END data_TH5_02465 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.5668 _cell_length_b 12.4416 _cell_length_c 25.9172 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.660072150 0.153848960 0.391261820 C2 C 0.852139800 0.084179110 0.465076550 C3 C 0.664074230 0.238660720 0.299509340 C4 C 0.685017240 0.229099650 0.248011260 C5 C 0.763032120 0.045583980 0.403879880 C6 C 0.720617370 0.137375240 0.231753820 C7 C 0.816539360 0.175900710 0.481335470 C8 C 0.735313470 0.055117800 0.266977710 C9 C 0.619386570 0.050175360 0.398896420 C10 C 0.753773410 0.202394050 0.458622740 C11 C 0.725958480 -0.015906970 0.361174470 C12 C 0.714457660 0.065208900 0.317732980 C13 C 0.524104950 -0.060508830 0.423723800 C14 C 0.678791980 0.157098140 0.334019550 C15 C 0.554347200 0.041170430 0.419333440 C16 C 0.727368010 0.137472760 0.420167210 C17 C 0.825012540 0.018849430 0.426088040 C18 C 0.625585790 -0.142374240 0.386807500 C19 C 0.655051760 -0.041715860 0.382611420 C20 C 0.559706300 -0.152234100 0.407469900 C21 C 0.463156750 -0.270614690 0.432294690 C22 C 0.424157980 -0.170133960 0.450101860 C23 C 0.906716780 0.219963640 0.545185140 C24 C 0.945719290 0.119490290 0.527370610 C25 C 0.728718360 0.207314920 0.142341020 C26 C 0.689724550 0.307799350 0.160151470 N1 N 0.671509100 0.308938400 0.211664690 N2 N 0.740472380 0.131257080 0.180171750 N3 N 0.458692600 -0.074075090 0.444040690 N4 N 0.527658990 -0.251761140 0.412556240 N5 N 0.845433300 0.238568910 0.520234270 N6 N 0.914393170 0.060886970 0.488741870 O1 O 0.367344960 -0.175353430 0.468092590 O2 O 0.438829290 -0.359542880 0.435441650 O3 O 0.928402670 0.278196090 0.578654340 O4 O 0.999903080 0.094022920 0.545993420 O5 O 0.747622380 0.196156700 0.098325740 O6 O 0.676147500 0.380363500 0.130975970 H1 H 0.632391210 0.225170910 0.403904470 H2 H 0.636542580 0.309995300 0.311698130 H3 H 0.762901490 -0.015553410 0.253996730 H4 H 0.726626490 0.273576430 0.471489620 H5 H 0.753643150 -0.087227660 0.348534840 H6 H 0.526349030 0.111666750 0.432030120 H7 H 0.852980690 -0.051978690 0.413785410 H8 H 0.652706960 -0.213888900 0.374340260 H9 H 0.820313220 0.305056520 0.532381880 H10 H 0.940691890 -0.005092050 0.477404030 H11 H 0.552734730 -0.318731800 0.400981100 H12 H 0.432354010 -0.008571030 0.455946420 H13 H 0.645851360 0.375660600 0.222836480 H14 H 0.766223550 0.065500160 0.167861520 #END data_TH5_02466 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.5221 _cell_length_b 28.655 _cell_length_c 15.5931 _cell_angle_alpha 90.0 _cell_angle_beta 134.0403 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.217313860 1.105341000 0.175489660 C2 C -0.070269420 1.097217620 0.099301720 C3 C 0.203364890 1.139003270 0.009973180 C4 C 0.176234320 1.176850440 -0.063733440 C5 C 0.076493080 1.139563400 0.153230630 C6 C 0.137755770 1.218207980 -0.057191280 C7 C -0.031790010 1.055859950 0.092763500 C8 C 0.126364500 1.221761070 0.023061450 C9 C 0.296032640 1.127749100 0.299199810 C10 C 0.061489100 1.056492120 0.116677220 C11 C 0.146099970 1.181881800 0.187597340 C12 C 0.153323790 1.184238690 0.095476780 C13 C 0.458369420 1.136072270 0.505809280 C14 C 0.191873940 1.142806720 0.088924490 C15 C 0.395754920 1.111194770 0.398356100 C16 C 0.115040870 1.098131240 0.146677840 C17 C -0.015510680 1.139252390 0.129763320 C18 C 0.318755410 1.193949380 0.411452610 C19 C 0.257483460 1.169180610 0.305755740 C20 C 0.419888880 1.177427910 0.512354660 C21 C 0.585423380 1.187945520 0.725622280 C22 C 0.627575620 1.142641280 0.718453210 C23 C -0.181256940 1.010272980 0.036894320 C24 C -0.223415650 1.055580070 0.044046000 C25 C 0.119803700 1.255230050 -0.214267250 C26 C 0.161947520 1.209923050 -0.221440530 N1 N 0.186274840 1.174856090 -0.144860020 N2 N 0.111734870 1.254971010 -0.132189070 N3 N 0.559415100 1.120930340 0.608371010 N4 N 0.484870570 1.201041540 0.621051370 N5 N -0.088813840 1.014850110 0.062129700 N6 N -0.163348530 1.094964550 0.074805360 O1 O 0.714243770 1.127296580 0.803402500 O2 O 0.636981400 1.210348380 0.816537860 O3 O -0.226163080 0.973390400 0.010989530 O4 O -0.303452100 1.056445190 0.024085180 O5 O 0.095565100 1.288570700 -0.276290830 O6 O 0.172810210 1.205515070 -0.289449110 H1 H 0.247232590 1.073181870 0.170403630 H2 H 0.233082770 1.107145220 0.004208920 H3 H 0.096504070 1.253932520 0.027420570 H4 H 0.090598150 1.024281980 0.111363430 H5 H 0.116175130 1.214038970 0.192681860 H6 H 0.426290620 1.079219070 0.394240390 H7 H -0.045972110 1.171072560 0.134581380 H8 H 0.289713790 1.226000970 0.417470780 H9 H -0.061995120 0.984703910 0.057056740 H10 H -0.192108210 1.124550990 0.079166650 H11 H 0.458161000 1.230962010 0.627146160 H12 H 0.588276080 1.091119080 0.605016030 H13 H 0.213942630 1.145213450 -0.150609140 H14 H 0.083841180 1.285061640 -0.128480890 #END data_TH5_02467 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 10.7727 _cell_length_b 33.7762 _cell_length_c 7.4098 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.964271580 0.397698010 0.190273820 C2 C 0.811170410 0.280362540 0.234653050 C3 C 0.841358530 0.455354850 0.339859350 C4 C 0.791565260 0.471642260 0.497999930 C5 C 0.920416010 0.336564330 0.355179850 C6 C 0.805663970 0.451849920 0.663018490 C7 C 0.797075090 0.300153820 0.069633380 C8 C 0.869567190 0.415748960 0.670068010 C9 C 1.100187060 0.391788370 0.243060490 C10 C 0.845095470 0.338408550 0.047733740 C11 C 0.990363910 0.361067450 0.495675520 C12 C 0.918413320 0.399883000 0.513344680 C13 C 1.322167860 0.396018820 0.213708340 C14 C 0.904291280 0.419711540 0.348028450 C15 C 1.203185760 0.403783710 0.145992030 C16 C 0.906292750 0.356391870 0.189863490 C17 C 0.873303750 0.298803940 0.377951860 C18 C 1.231399860 0.364174970 0.476187470 C19 C 1.114312140 0.371958900 0.408374320 C20 C 1.336267680 0.376224120 0.378719780 C21 C 1.565736660 0.379662410 0.356197810 C22 C 1.550290900 0.401345380 0.175431660 C23 C 0.683830740 0.243144620 -0.062340300 C24 C 0.699261740 0.221465130 0.118440130 C25 C 0.690095690 0.504446830 0.825319700 C26 C 0.674642580 0.526126990 0.644545520 N1 N 0.727307690 0.507473730 0.497273330 N2 N 0.754616470 0.469133120 0.816936350 N3 N 1.429045130 0.407466180 0.121305470 N4 N 1.456358400 0.369119490 0.440954370 N5 N 0.734621900 0.280683820 -0.069234450 N6 N 0.761935880 0.242344070 0.250424980 O1 O 1.638332210 0.412185790 0.087577530 O2 O 1.666645060 0.372444830 0.418956500 O3 O 0.630934130 0.228243710 -0.188895140 O4 O 0.659207960 0.188504510 0.142505880 O5 O 0.648504860 0.517518020 0.964380390 O6 O 0.620166170 0.557258720 0.632993400 H1 H 0.953308940 0.413087020 0.061957670 H2 H 0.829929190 0.470915960 0.212808150 H3 H 0.879959400 0.400666560 0.798499520 H4 H 0.833677060 0.353470760 -0.080562760 H5 H 1.001322520 0.345675800 0.623985830 H6 H 1.193292790 0.419126550 0.018119070 H7 H 0.883716590 0.283223410 0.505138380 H8 H 1.243336240 0.348870690 0.603787450 H9 H 0.723725360 0.294603140 -0.189200330 H10 H 0.771389030 0.227680900 0.368797750 H11 H 1.468011880 0.354854950 0.559923480 H12 H 1.420334310 0.421786100 0.001943030 H13 H 0.716362870 0.522107730 0.379096960 H14 H 0.764045610 0.455184470 0.937094480 #END data_TH5_02468 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 20.3156 _cell_length_b 45.1828 _cell_length_c 13.8506 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.733597370 0.469187040 0.630055540 C2 C 0.541913490 0.451273000 0.511087830 C3 C 0.825428400 0.430019020 0.601006220 C4 C 0.863496330 0.414188480 0.534295710 C5 C 0.654836650 0.466670470 0.496794660 C6 C 0.854619790 0.418746060 0.435034170 C7 C 0.550788660 0.446716410 0.610349070 C8 C 0.807664770 0.439138180 0.402379460 C9 C 0.746567480 0.501158140 0.599379940 C10 C 0.612175270 0.452196650 0.652871430 C11 C 0.717168480 0.477621820 0.446350610 C12 C 0.770301220 0.454667570 0.468714120 C13 C 0.775139110 0.552476740 0.618866440 C14 C 0.779194760 0.450102190 0.568155120 C15 C 0.765172260 0.524320590 0.658676670 C16 C 0.663728460 0.462104960 0.596234890 C17 C 0.594414710 0.461315430 0.454240930 C18 C 0.747403320 0.533441620 0.460054270 C19 C 0.737672590 0.505724390 0.499939420 C20 C 0.766258280 0.557035020 0.519606580 C21 C 0.795300690 0.610144800 0.535045150 C22 C 0.805026950 0.605151630 0.643780640 C23 C 0.434800370 0.430637960 0.629731820 C24 C 0.425079450 0.435627000 0.520991900 C25 C 0.941086790 0.381933700 0.395486770 C26 C 0.950806940 0.376939360 0.504223970 N1 N 0.910755140 0.393687000 0.563540990 N2 N 0.893559570 0.402515100 0.371257970 N3 N 0.793912290 0.576576050 0.675385610 N4 N 0.776706260 0.585406290 0.483104770 N5 N 0.497208700 0.436710940 0.664121100 N6 N 0.480014620 0.445540160 0.471840620 O1 O 0.821242960 0.624912450 0.697406410 O2 O 0.803424990 0.634064100 0.498080040 O3 O 0.390779620 0.422014080 0.681078030 O4 O 0.372962440 0.431156140 0.481741750 O5 O 0.972902960 0.368717890 0.335816340 O6 O 0.990716630 0.359560360 0.535146410 H1 H 0.740497780 0.465643420 0.707238920 H2 H 0.832689300 0.426326350 0.677689730 H3 H 0.801180930 0.442500290 0.325384930 H4 H 0.618525970 0.448597410 0.729775690 H5 H 0.710262890 0.481164980 0.369167990 H6 H 0.772178570 0.521028220 0.735604910 H7 H 0.587022980 0.464773090 0.377467690 H8 H 0.740659110 0.537206490 0.383306500 H9 H 0.502869720 0.433319880 0.735896040 H10 H 0.472859550 0.448727990 0.400253820 H11 H 0.770485700 0.589037850 0.411554850 H12 H 0.800510010 0.573624950 0.747195380 H13 H 0.917716990 0.390154450 0.634996670 H14 H 0.887707390 0.405567140 0.299354010 #END data_TH5_02469 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.711 _cell_length_b 31.2923 _cell_length_c 12.372 _cell_angle_alpha 90.0 _cell_angle_beta 97.9077 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.122350150 0.141116420 0.901814640 C2 C 0.493356050 0.187346010 0.786250170 C3 C 0.062503040 0.060487740 0.872909510 C4 C 0.103078790 0.017937910 0.893108040 C5 C 0.374405800 0.149871140 0.915758240 C6 C 0.230937920 0.008705020 0.956022090 C7 C 0.365498570 0.196580340 0.723338030 C8 C 0.318356590 0.042012200 0.998800420 C9 C 0.134129220 0.159305180 1.017389430 C10 C 0.241463420 0.182309580 0.757119680 C11 C 0.358982230 0.124029360 1.018250020 C12 C 0.277505400 0.083916320 0.978465100 C13 C 0.061665370 0.197072870 1.169259910 C14 C 0.149413870 0.093165880 0.915439180 C15 C 0.034266560 0.182645030 1.061220650 C16 C 0.246317210 0.159121190 0.852731200 C17 C 0.497318010 0.163831720 0.883013730 C18 C 0.290120510 0.164174260 1.187110540 C19 C 0.262221490 0.150057080 1.080416610 C20 C 0.189527270 0.187842780 1.232171960 C21 C 0.120812190 0.226335990 1.391662640 C22 C -0.019253110 0.236448480 1.322743890 C23 C 0.482124880 0.235649280 0.586911070 C24 C 0.622190590 0.225529950 0.655824530 C25 C 0.189179150 -0.069270500 0.935920360 C26 C 0.049119280 -0.059156140 0.866993080 N1 N 0.019426360 -0.016193100 0.852172240 N2 N 0.267107540 -0.034078700 0.974043460 N3 N -0.035354700 0.220711290 1.217397730 N4 N 0.212335400 0.202832550 1.339266390 N5 N 0.366464270 0.220062580 0.627674300 N6 N 0.614140340 0.202177770 0.749548220 O1 O -0.108489140 0.256739080 1.358651720 O2 O 0.148255920 0.238195240 1.484992740 O3 O 0.474453990 0.255819240 0.503118910 O4 O 0.731212980 0.237264570 0.629439390 O5 O 0.227778800 -0.105499040 0.955067180 O6 O -0.028963850 -0.086958050 0.828704640 H1 H 0.022931970 0.148296670 0.852893570 H2 H -0.036689190 0.067288750 0.824107300 H3 H 0.417120270 0.034518350 1.047397490 H4 H 0.143036140 0.189629340 0.707820190 H5 H 0.458405670 0.116851070 1.067165730 H6 H -0.065046810 0.189964060 1.013218640 H7 H 0.596842660 0.156857650 0.931120770 H8 H 0.388766570 0.157203550 1.236509560 H9 H 0.274921140 0.226980590 0.581389200 H10 H 0.707258270 0.195755860 0.794121770 H11 H 0.304185060 0.196415840 1.385705510 H12 H -0.128165010 0.227629770 1.172970320 H13 H -0.073203040 -0.010024350 0.806577750 H14 H 0.359132530 -0.041245220 1.019323790 #END data_TH5_02470 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.2321 _cell_length_b 36.3862 _cell_length_c 12.3576 _cell_angle_alpha 90.0 _cell_angle_beta 98.6622 _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 0.262469410 0.878856650 0.103746170 C2 C 0.694486210 0.959559380 0.092495660 C3 C 0.061714100 0.860200220 -0.080838610 C4 C 0.056981200 0.845291350 -0.185768320 C5 C 0.571348860 0.898214600 0.067930300 C6 C 0.222961960 0.833690170 -0.220933170 C7 C 0.528510420 0.971160470 0.127664030 C8 C 0.393849260 0.836986810 -0.151206530 C9 C 0.362714820 0.848604310 0.175850620 C10 C 0.383264340 0.946040790 0.132893700 C11 C 0.569654180 0.857386610 0.038666520 C12 C 0.397257510 0.851733690 -0.047777770 C13 C 0.413783450 0.805330360 0.324511960 C14 C 0.230976200 0.863355140 -0.012548560 C15 C 0.305030530 0.832951570 0.267133830 C16 C 0.405071070 0.909836770 0.103159660 C17 C 0.715398960 0.922825810 0.062520900 C18 C 0.637172530 0.809739850 0.196776810 C19 C 0.528999720 0.836982950 0.140625070 C20 C 0.579770390 0.793730850 0.289352520 C21 C 0.640167120 0.748579850 0.440933850 C22 C 0.458338990 0.761287560 0.479451790 C23 C 0.647686870 1.034934960 0.154654930 C24 C 0.829502750 1.022227020 0.116119190 C25 C 0.051386340 0.814537740 -0.401142300 C26 C -0.130437270 0.827249120 -0.362623570 N1 N -0.109823850 0.841500990 -0.257840760 N2 N 0.211702850 0.819028520 -0.325961110 N3 N 0.362038900 0.788646540 0.417007960 N4 N 0.683584470 0.766177570 0.348901070 N5 N 0.513773000 1.007954980 0.156685290 N6 N 0.835296420 0.985481460 0.088568830 O1 O 0.404270360 0.748166800 0.558783670 O2 O 0.737563090 0.724867780 0.488164400 O3 O 0.624438810 1.066332220 0.181172250 O4 O 0.957721080 1.043037790 0.110518360 O5 O 0.053018060 0.801572560 -0.490917210 O6 O -0.280287280 0.824877750 -0.420311190 H1 H 0.133410170 0.887878080 0.131091170 H2 H -0.067574770 0.869096560 -0.054413150 H3 H 0.521533910 0.827923790 -0.179226680 H4 H 0.255345830 0.955304220 0.160227410 H5 H 0.698719510 0.848367860 0.011323420 H6 H 0.176772720 0.841731720 0.295035680 H7 H 0.844454660 0.914127570 0.035414390 H8 H 0.765900610 0.800561830 0.170244820 H9 H 0.394734920 1.016738010 0.182248750 H10 H 0.955966290 0.977509610 0.063331330 H11 H 0.803782170 0.757513080 0.324493870 H12 H 0.242518910 0.796738160 0.443388080 H13 H -0.230834360 0.849764050 -0.233601270 H14 H 0.330407860 0.810532380 -0.352505450 #END data_TH5_02471 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 39.8545 _cell_length_b 27.1415 _cell_length_c 23.7483 _cell_angle_alpha 90.0 _cell_angle_beta 17.1659 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.261109120 0.640871460 0.460674980 C2 C 0.393865070 0.537325410 0.127240830 C3 C 0.099337810 0.699427270 0.686707600 C4 C -0.010884740 0.704175430 0.841728940 C5 C 0.251674390 0.564730260 0.420951000 C6 C -0.075824720 0.662048830 0.934378850 C7 C 0.458807140 0.579450570 0.034588600 C8 C -0.030608870 0.615130140 0.872100720 C9 C 0.240593420 0.609058790 0.545705390 C10 C 0.419644300 0.614374450 0.136269540 C11 C 0.140924800 0.562906710 0.632141440 C12 C 0.078250810 0.610777990 0.718983670 C13 C 0.252598210 0.585214970 0.623830530 C14 C 0.143307300 0.652980770 0.626168780 C15 C 0.279016550 0.618304280 0.538109880 C16 C 0.316732330 0.606932200 0.328132820 C17 C 0.289690630 0.530077550 0.321673820 C18 C 0.149081110 0.534005050 0.723486640 C19 C 0.175539520 0.566854910 0.638517110 C20 C 0.187665350 0.543086660 0.716468760 C21 C 0.196989210 0.516540700 0.801352110 C22 C 0.268123840 0.562689520 0.699864900 C23 C 0.608426810 0.553168180 -0.272510080 C24 C 0.537279420 0.507023300 -0.171007820 C25 C -0.237788980 0.712847380 1.160873180 C26 C -0.166646120 0.758995340 1.059368800 N1 N -0.059254420 0.750108020 0.908468600 N2 N -0.185051630 0.668503330 1.087942440 N3 N 0.289191520 0.592784240 0.620322620 N4 N 0.163410390 0.511174380 0.799770510 N5 N 0.561904580 0.585158280 -0.158947950 N6 N 0.436108210 0.503554160 0.020527310 O1 O 0.302889010 0.571780600 0.690807630 O2 O 0.172474630 0.487189550 0.876873480 O3 O 0.698570720 0.560704830 -0.439776410 O4 O 0.568141480 0.476118480 -0.253703570 O5 O -0.333010280 0.715428870 1.294819100 O6 O -0.202591290 0.800024340 1.108735200 H1 H 0.311607240 0.673627200 0.388628570 H2 H 0.148897400 0.732273540 0.615982480 H3 H -0.081588610 0.582755760 0.944811930 H4 H 0.470569780 0.646858480 0.063194940 H5 H 0.090433460 0.530149550 0.704174380 H6 H 0.329337330 0.650806640 0.466756850 H7 H 0.240075640 0.497340300 0.392041810 H8 H 0.098872910 0.501283130 0.795555490 H9 H 0.609744510 0.615395700 -0.227800360 H10 H 0.390149080 0.472953410 0.085495150 H11 H 0.116595430 0.480595510 0.867193230 H12 H 0.336168940 0.623046800 0.553930150 H13 H -0.013374480 0.780868340 0.842973130 H14 H -0.232968100 0.638422350 1.156273380 #END data_TH5_02472 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 26.2297 _cell_length_b 12.7349 _cell_length_c 23.5807 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.891263910 0.982103280 0.406130590 C2 C 0.866605860 1.170672660 0.555160240 C3 C 0.916758880 0.786550680 0.421135090 C4 C 0.903961780 0.688304470 0.443789410 C5 C 0.840670690 1.039878150 0.487455540 C6 C 0.857858250 0.675149330 0.473006870 C7 C 0.912708290 1.183831110 0.525942300 C8 C 0.824504470 0.760227170 0.479602040 C9 C 0.844607140 1.006398250 0.369569450 C10 C 0.922728900 1.124470370 0.477166050 C11 C 0.805939410 0.957758080 0.460204260 C12 C 0.837433650 0.856922300 0.457111140 C13 C 0.798290740 1.057452710 0.285954000 C14 C 0.883620050 0.870100670 0.427839870 C15 C 0.844699760 1.038285090 0.313505600 C16 C 0.886856950 1.053058360 0.458185460 C17 C 0.830473230 1.098140920 0.535633210 C18 C 0.752445430 1.011973100 0.371971370 C19 C 0.798420080 0.993223260 0.398840110 C20 C 0.752187350 1.044304990 0.315172080 C21 C 0.702288280 1.096302730 0.230350010 C22 C 0.752792650 1.110709150 0.198343480 C23 C 0.941594810 1.319284970 0.594356690 C24 C 0.891092680 1.304863300 0.626367270 C25 C 0.876675580 0.487149800 0.490829510 C26 C 0.927182110 0.501563050 0.458826780 N1 N 0.935988340 0.601531310 0.438245430 N2 N 0.846680140 0.576047830 0.494844500 N3 N 0.796235040 1.089721550 0.229500140 N4 N 0.706925880 1.064256260 0.286100750 N5 N 0.947549080 1.256861790 0.546881140 N6 N 0.858240740 1.231378960 0.603477320 O1 O 0.754134530 1.138444790 0.149411000 O2 O 0.661554520 1.112018120 0.208079590 O3 O 0.973648380 1.380973110 0.609843230 O4 O 0.881074190 1.354526670 0.668526510 O5 O 0.864321310 0.403784770 0.510958190 O6 O 0.956909160 0.430208880 0.452297850 H1 H 0.927112730 0.992335140 0.383412350 H2 H 0.952540930 0.795896630 0.398589410 H3 H 0.788909900 0.749206590 0.502293820 H4 H 0.958537450 1.135256450 0.454861240 H5 H 0.770091580 0.947532640 0.482925270 H6 H 0.880175860 1.048698010 0.290502520 H7 H 0.794903070 1.088561000 0.558561930 H8 H 0.716543370 1.002031900 0.394204720 H9 H 0.981011670 1.267232780 0.526228470 H10 H 0.825120360 1.222738930 0.625025450 H11 H 0.673326170 1.055095430 0.306644790 H12 H 0.829221300 1.099562060 0.207847740 H13 H 0.969419790 0.609830040 0.417259660 H14 H 0.813523470 0.565342700 0.516050740 #END data_TH5_02473 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 26.1215 _cell_length_b 26.1215 _cell_length_c 26.1215 _cell_angle_alpha 119.1777 _cell_angle_beta 119.1777 _cell_angle_gamma 119.1777 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.960159810 0.967614880 0.600598070 C2 C 1.357619740 1.465788120 0.968473270 C3 C 1.031673660 0.924086250 0.605868410 C4 C 1.156778520 0.996654380 0.712203510 C5 C 1.261076650 1.307589020 0.910973180 C6 C 1.328065090 1.170027850 0.906145100 C7 C 1.186332490 1.292416070 0.774532840 C8 C 1.374428380 1.271017010 0.993955380 C9 C 0.930560590 0.965024070 0.638409480 C10 C 1.051839580 1.125788240 0.648375970 C11 C 1.277163390 1.288481410 0.959529600 C12 C 1.250143580 1.198370690 0.887952950 C13 C 0.755946190 0.835050360 0.562550220 C14 C 1.078545600 1.024681900 0.693659900 C15 C 0.758340710 0.813890460 0.503819370 C16 C 1.089481620 1.133904130 0.716682820 C17 C 1.394599450 1.472721140 1.036468040 C18 C 1.101087570 1.160819750 0.891901080 C19 C 1.102156730 1.138713110 0.832702260 C20 C 0.927231440 1.008426580 0.756491370 C21 C 0.755261390 0.882561910 0.687373860 C22 C 0.567625940 0.692637870 0.474920080 C23 C 1.277812760 1.447363860 0.824719370 C24 C 1.465461510 1.637291980 1.037179380 C25 C 1.416748570 1.149279630 0.934348810 C26 C 1.229117510 0.959362980 0.721896500 N1 N 1.116447550 0.901017840 0.630724600 N2 N 1.448254400 1.236867040 1.006416260 N3 N 0.586333230 0.687279740 0.432800720 N4 N 0.918139300 1.023138330 0.808494780 N5 N 1.155512950 1.292143340 0.713147280 N6 N 1.487311600 1.627984910 1.088832640 O1 O 0.415080250 0.558138010 0.354060270 O2 O 0.759035140 0.906278310 0.743508270 O3 O 1.240784240 1.435639520 0.760757580 O4 O 1.584778150 1.783805580 1.150227440 O5 O 1.528177740 1.216435520 1.030685670 O6 O 1.184233210 0.868301780 0.641235770 H1 H 0.826972340 0.832806210 0.449794910 H2 H 0.899436320 0.789744180 0.455820330 H3 H 1.507383830 1.405098410 1.144172140 H4 H 0.919692250 0.992309420 0.498510930 H5 H 1.410354540 1.423296910 1.110335090 H6 H 0.624942390 0.679079040 0.353337430 H7 H 1.527637240 1.607659210 1.186864440 H8 H 1.232877090 1.294434180 1.041683250 H9 H 1.032456250 1.167991340 0.573476040 H10 H 1.611646230 1.754231110 1.229266350 H11 H 1.040671320 1.147473550 0.948041620 H12 H 0.461484600 0.561221120 0.292246370 H13 H 0.993287260 0.775647010 0.490801820 H14 H 1.572466960 1.361881670 1.146590880 #END data_TH5_02474 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 22.3048 _cell_length_b 12.2006 _cell_length_c 17.3636 _cell_angle_alpha 127.4231 _cell_angle_beta 134.2823 _cell_angle_gamma 78.208 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.350263440 0.156763880 0.331510610 C2 C 0.109203740 -0.210189750 0.032919080 C3 C 0.331740870 0.333075190 0.284341670 C4 C 0.291715380 0.432501000 0.268554250 C5 C 0.208529830 0.050204850 0.231728810 C6 C 0.233133780 0.464642580 0.280197650 C7 C 0.167785830 -0.242333300 0.021277970 C8 C 0.214514290 0.397388610 0.307636140 C9 C 0.395986860 0.226029710 0.477894930 C10 C 0.247217710 -0.127136920 0.115689610 C11 C 0.241844820 0.216246830 0.353058070 C12 C 0.254303960 0.299387360 0.323064800 C13 C 0.516518970 0.321051170 0.719526760 C14 C 0.312992900 0.267190050 0.311403240 C15 C 0.485036410 0.257067770 0.591864730 C16 C 0.267216860 0.018004160 0.220064720 C17 C 0.129990420 -0.062815550 0.138986310 C18 C 0.367811800 0.321369340 0.615160120 C19 C 0.337298720 0.258224680 0.489558410 C20 C 0.457936480 0.353183400 0.731167760 C21 C 0.579437530 0.452647860 0.980783250 C22 C 0.643611210 0.417443400 0.968029170 C23 C 0.068153920 -0.512253940 -0.184176600 C24 C 0.003974310 -0.477039500 -0.171432680 C25 C 0.208438250 0.636510960 0.236531520 C26 C 0.272606510 0.601291670 0.223765230 N1 N 0.308305560 0.501930740 0.241170140 N2 N 0.194823800 0.564191810 0.263722230 N3 N 0.605619960 0.354561230 0.837604270 N4 N 0.492135640 0.416800760 0.860152370 N5 N 0.144425170 -0.390512400 -0.085818010 N6 N 0.030947950 -0.328248400 -0.063259690 O1 O 0.721666910 0.443210830 1.065556870 O2 O 0.604033980 0.507768600 1.088944720 O3 O 0.052600690 -0.637745800 -0.274078990 O4 O -0.065054120 -0.573189740 -0.250728660 O5 O 0.172644870 0.721482800 0.223549150 O6 O 0.290266800 0.656909130 0.200132100 H1 H 0.395814180 0.131767750 0.322455750 H2 H 0.376993810 0.308958680 0.275135800 H3 H 0.169066690 0.423028820 0.316448930 H4 H 0.292107410 -0.153218470 0.105758930 H5 H 0.196290000 0.241231140 0.362104770 H6 H 0.530940870 0.232631150 0.583965640 H7 H 0.084185240 -0.039133890 0.147085740 H8 H 0.323017030 0.346678250 0.625282730 H9 H 0.186073980 -0.415448220 -0.095535640 H10 H -0.012014780 -0.306756890 -0.056170410 H11 H 0.450631890 0.440641060 0.870163070 H12 H 0.648721590 0.331976580 0.830795400 H13 H 0.350457550 0.479798270 0.232456170 H14 H 0.152376830 0.588494930 0.271840760 #END data_TH5_02475 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.253 _cell_length_b 16.2058 _cell_length_c 23.363 _cell_angle_alpha 90.0 _cell_angle_beta 103.4216 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.237045230 0.553436820 0.917619920 C2 C 0.277407700 0.356722940 0.807555580 C3 C 0.163789170 0.519435600 0.989633780 C4 C 0.154319160 0.471967080 1.037059060 C5 C 0.293449840 0.427696780 0.900247750 C6 C 0.200440960 0.412963200 1.062909230 C7 C 0.231287930 0.415727470 0.781704630 C8 C 0.256079870 0.401364440 1.041360040 C9 C 0.303782590 0.590784080 0.942787550 C10 C 0.216269520 0.481074840 0.815492180 C11 C 0.322403750 0.444236910 0.965460560 C12 C 0.265043150 0.448475830 0.994536000 C13 C 0.384394370 0.697315720 0.967049560 C14 C 0.218838590 0.507587530 0.968639880 C15 C 0.320682680 0.673103640 0.941890200 C16 C 0.247245590 0.486806970 0.874350560 C17 C 0.308560430 0.363002240 0.867221890 C18 C 0.412975880 0.555035450 0.993611380 C19 C 0.349988760 0.531673380 0.968682660 C20 C 0.430517450 0.638311860 0.992896080 C21 C 0.515765750 0.745360420 1.019120200 C22 C 0.465240430 0.809996210 0.990804570 C23 C 0.212603880 0.345340470 0.684945730 C24 C 0.263122640 0.280698100 0.713266110 C25 C 0.136084660 0.373467670 1.134632570 C26 C 0.085557500 0.438099630 1.106311570 N1 N 0.099696600 0.481423780 1.059910760 N2 N 0.189039920 0.367124220 1.109985570 N3 N 0.403974780 0.779456400 0.967330990 N4 N 0.493322700 0.665156370 1.017397550 N5 N 0.201496890 0.407060290 0.722212800 N6 N 0.290841060 0.292764800 0.772288140 O1 O 0.478486730 0.882285530 0.989326550 O2 O 0.571101910 0.763803110 1.041241290 O3 O 0.184759610 0.342047270 0.633703300 O4 O 0.277361120 0.223544070 0.685620170 O5 O 0.129641240 0.331382230 1.175525540 O6 O 0.037014790 0.449855610 1.123605330 H1 H 0.201182680 0.599316290 0.897518140 H2 H 0.127789890 0.564948970 0.969939030 H3 H 0.291484880 0.355524150 1.061685190 H4 H 0.180492260 0.526422170 0.795054160 H5 H 0.358265950 0.398354640 0.985558100 H6 H 0.285349230 0.719269830 0.921993730 H7 H 0.344190760 0.317000740 0.886805710 H8 H 0.449051290 0.509850290 1.013730170 H9 H 0.168088410 0.449201770 0.702931080 H10 H 0.324038530 0.249684450 0.790343890 H11 H 0.527163140 0.623254840 1.036225450 H12 H 0.371202910 0.822770570 0.948823050 H13 H 0.065957890 0.523787730 1.041691110 H14 H 0.221916350 0.324277620 1.129105300 #END data_TH5_02476 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 56.0598 _cell_length_b 17.5415 _cell_length_c 12.6657 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.313300200 0.079203030 0.247686870 C2 C 0.289739560 0.309965220 0.297916530 C3 C 0.282594130 -0.029424550 0.281207010 C4 C 0.260581560 -0.062233180 0.255088260 C5 C 0.291676800 0.194393740 0.196058550 C6 C 0.246223910 -0.028908730 0.177106530 C7 C 0.304097770 0.276642700 0.375896270 C8 C 0.253863460 0.037260280 0.125164510 C9 C 0.325560580 0.083147980 0.140024060 C10 C 0.312267470 0.201672340 0.363605420 C11 C 0.286728290 0.140878140 0.103365270 C12 C 0.275613460 0.069269240 0.151432970 C13 C 0.356905750 0.065768560 0.012580170 C14 C 0.289997280 0.035883660 0.229554160 C15 C 0.348279680 0.057866340 0.115837460 C16 C 0.306060470 0.161010180 0.274180300 C17 C 0.283535830 0.268354490 0.207559800 C18 C 0.319551020 0.124556730 -0.040204040 C19 C 0.311177380 0.116535230 0.061901650 C20 C 0.342548950 0.099097600 -0.065400070 C21 C 0.374185380 0.082735320 -0.200416820 C22 C 0.389912950 0.046227270 -0.114991880 C23 C 0.302777290 0.394218420 0.484528670 C24 C 0.287046410 0.430720110 0.399108350 C25 C 0.215227610 -0.128472930 0.199799560 C26 C 0.230955050 -0.164975050 0.285231540 N1 N 0.252275280 -0.128022360 0.304726940 N2 N 0.224462280 -0.063468050 0.153667340 N3 N 0.379665220 0.041250450 -0.016001690 N4 N 0.351854230 0.105816570 -0.167060130 N5 N 0.309828280 0.320132740 0.464476430 N6 N 0.282016320 0.384685250 0.313415140 O1 O 0.409811050 0.023609590 -0.133621650 O2 O 0.380979080 0.090520390 -0.290218530 O3 O 0.308504440 0.428221630 0.563424170 O4 O 0.279665280 0.495130320 0.406843730 O5 O 0.196157150 -0.155023180 0.175139500 O6 O 0.224986600 -0.221932150 0.331755730 H1 H 0.324464560 0.053292790 0.308323860 H2 H 0.293573470 -0.055674300 0.341688530 H3 H 0.242613420 0.062605550 0.064917950 H4 H 0.323372670 0.176408650 0.424441260 H5 H 0.275564000 0.166793740 0.042732430 H6 H 0.359537800 0.031985850 0.175616410 H7 H 0.272412850 0.294683920 0.147661510 H8 H 0.308581720 0.150278050 -0.101155180 H9 H 0.320184860 0.296835430 0.521459660 H10 H 0.271634220 0.409512040 0.257777610 H11 H 0.341694150 0.129765810 -0.224218000 H12 H 0.390241250 0.017072300 0.039468170 H13 H 0.262446830 -0.152730930 0.361221010 H14 H 0.213898680 -0.040053210 0.097526910 #END data_TH5_02477 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 17.0216 _cell_length_b 19.6111 _cell_length_c 22.8383 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.661506410 0.140827290 0.391495580 C2 C 0.632738720 0.219079360 0.216679950 C3 C 0.534747810 0.114639590 0.451133920 C4 C 0.464564740 0.077614500 0.455310940 C5 C 0.632293970 0.128014870 0.287237550 C6 C 0.443919680 0.031272220 0.411183840 C7 C 0.653386340 0.265421270 0.260805810 C8 C 0.493434750 0.021908180 0.362832860 C9 C 0.721979510 0.083942370 0.383590520 C10 C 0.663504310 0.242721180 0.318490730 C11 C 0.623298490 0.055061440 0.309828180 C12 C 0.562591820 0.058661150 0.359056120 C13 C 0.840249110 0.020333900 0.402034890 C14 C 0.583274980 0.105086180 0.403263560 C15 C 0.790935580 0.075580900 0.414801430 C16 C 0.652977030 0.174440690 0.331443560 C17 C 0.622188250 0.149986610 0.230190480 C18 C 0.749629800 -0.017147290 0.326497990 C19 C 0.701298960 0.037517420 0.339382160 C20 C 0.819607440 -0.026005770 0.357905320 C21 C 0.940544560 -0.093744190 0.374856390 C22 C 0.963158010 -0.042979670 0.423197020 C23 C 0.654828300 0.361455590 0.190138810 C24 C 0.632202230 0.310690250 0.141800920 C25 C 0.320577950 0.000801390 0.462759360 C26 C 0.343190900 0.051571660 0.511096570 N1 N 0.413551190 0.085310620 0.502614720 N2 N 0.373557810 -0.004459770 0.417134300 N3 N 0.910397620 0.009548150 0.432163270 N4 N 0.870412900 -0.080217260 0.346676010 N5 N 0.663278370 0.333672950 0.245387130 N6 N 0.623288060 0.243901650 0.159908520 O1 O 1.022923920 -0.048889460 0.451200840 O2 O 0.981463900 -0.141952810 0.362594430 O3 O 0.664451510 0.421341460 0.180224270 O4 O 0.622965550 0.328283370 0.091616320 O5 O 0.260624620 -0.032002190 0.464781230 O6 O 0.302073380 0.061071860 0.553387030 H1 H 0.677560540 0.176862750 0.425806470 H2 H 0.550184190 0.150385530 0.485533620 H3 H 0.476905590 -0.014091000 0.328913260 H4 H 0.679487200 0.279014840 0.352324250 H5 H 0.607244990 0.019029960 0.275514060 H6 H 0.807459080 0.111160300 0.449047680 H7 H 0.606210090 0.114531700 0.195706140 H8 H 0.734195860 -0.053311260 0.292421260 H9 H 0.678195100 0.367739860 0.276784420 H10 H 0.608378020 0.211038590 0.127577260 H11 H 0.856289170 -0.114104030 0.314933040 H12 H 0.926090520 0.042593210 0.464150210 H13 H 0.427667030 0.118601650 0.534821090 H14 H 0.357860370 -0.038105190 0.385613390 #END data_TH5_02478 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 25.1744 _cell_length_b 25.1744 _cell_length_c 30.3145 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.728844580 0.091441620 0.039019870 C2 C 0.761422020 0.242923610 -0.021084270 C3 C 0.645547140 0.039786700 0.011697010 C4 C 0.618933620 0.015702970 -0.023631900 C5 C 0.761434510 0.147372900 -0.021124820 C6 C 0.641788030 0.015703250 -0.065800080 C7 C 0.738569590 0.242923870 0.021084150 C8 C 0.691278940 0.039788610 -0.072683680 C9 C 0.782719650 0.063482140 0.037632430 C10 C 0.727125390 0.194744140 0.042189570 C11 C 0.771141840 0.091442840 -0.039021470 C12 C 0.717272620 0.063469610 -0.037632230 C13 C 0.858210870 0.015727860 0.065803520 C14 C 0.694377390 0.063468390 0.004612350 C15 C 0.808716020 0.039806400 0.072684810 C16 C 0.738539580 0.147373020 0.021119370 C17 C 0.772856300 0.194743720 -0.042192900 C18 C 0.854451610 0.039811630 -0.011693270 C19 C 0.805616600 0.063483970 -0.004611610 C20 C 0.881067270 0.015731150 0.023636330 C21 C 0.959947540 -0.033497420 0.050699430 C22 C 0.934910230 -0.033499340 0.096892100 C23 C 0.737498080 0.341416220 0.023103620 C24 C 0.762527870 0.341415970 -0.023092560 C25 C 0.565084330 -0.033518280 -0.096889840 C26 C 0.540046310 -0.033514790 -0.050696900 N1 N 0.569639690 -0.008712840 -0.018295100 N2 N 0.613911040 -0.008711670 -0.099980760 N3 N 0.886086240 -0.008688780 0.099984270 N4 N 0.930363380 -0.008680550 0.018300340 N5 N 0.727865560 0.291776510 0.040843890 N6 N 0.772138060 0.291776070 -0.040840210 O1 O 0.956603010 -0.053825810 0.128140130 O2 O 1.002494480 -0.053830400 0.043462410 O3 O 0.727085660 0.382085000 0.042352290 O4 O 0.772962380 0.382084300 -0.042333440 O5 O 0.543385050 -0.053830750 -0.128141330 O6 O 0.497484370 -0.053819600 -0.043464210 H1 H 0.711074340 0.091442660 0.071808900 H2 H 0.627508870 0.039565150 0.044210090 H3 H 0.708622430 0.039569670 -0.105456450 H4 H 0.709433350 0.195184590 0.074832060 H5 H 0.788912470 0.091446070 -0.071810370 H6 H 0.791370100 0.039584020 0.105456740 H7 H 0.790548930 0.195183920 -0.074835200 H8 H 0.872492690 0.039595130 -0.044205380 H9 H 0.711365280 0.292408920 0.071296090 H10 H 0.788639130 0.292407550 -0.071292130 H11 H 0.947367910 -0.008997040 -0.011963440 H12 H 0.870082900 -0.009004130 0.130622260 H13 H 0.552631850 -0.009022550 0.011967470 H14 H 0.629913240 -0.009026780 -0.130619190 #END data_TH5_02479 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 15.9669 _cell_length_b 19.5985 _cell_length_c 22.8189 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.961131830 0.109880570 0.673290920 C2 C 0.848297330 -0.043741960 0.563959440 C3 C 1.031459420 0.213309050 0.621357460 C4 C 1.022361950 0.269394810 0.583809660 C5 C 0.849065460 0.066360410 0.610536060 C6 C 0.944125760 0.284059140 0.558941920 C7 C 0.926531340 -0.058407720 0.588828370 C8 C 0.874906080 0.242651920 0.571594510 C9 C 0.893513420 0.123940530 0.719149800 C10 C 0.966115080 -0.010237210 0.624771850 C11 C 0.816338560 0.137019150 0.627267550 C12 C 0.884438830 0.187396820 0.608696080 C13 C 0.834653640 0.137324480 0.815502890 C14 C 0.962816070 0.172706830 0.633609720 C15 C 0.903456180 0.123244180 0.779352960 C16 C 0.927441840 0.051668970 0.635448870 C17 C 0.809560740 0.019109600 0.575007810 C18 C 0.746901260 0.152580470 0.729593140 C19 C 0.815134690 0.138628950 0.694237440 C20 C 0.756416170 0.151984090 0.790635810 C21 C 0.692086460 0.166473710 0.888788900 C22 C 0.777791540 0.150412300 0.916029730 C23 C 0.929392550 -0.172592150 0.541992340 C24 C 0.843692580 -0.156523740 0.514744610 C25 C 1.001848720 0.384397250 0.506431260 C26 C 1.087554970 0.368329720 0.533669300 N1 N 1.089502900 0.311945650 0.570007190 N2 N 0.937949510 0.340352030 0.521834030 N3 N 0.841257040 0.137291430 0.876428220 N4 N 0.689698520 0.165686720 0.828256830 N5 N 0.962760450 -0.121565000 0.576655870 N6 N 0.811207500 -0.093158000 0.528485640 O1 O 0.788469940 0.149413170 0.968396770 O2 O 0.631367170 0.178867290 0.918461000 O3 O 0.964726720 -0.226148130 0.533519330 O4 O 0.807632530 -0.196689030 0.483565040 O5 O 0.991527970 0.432221060 0.473879310 O6 O 1.148641250 0.402762960 0.523805600 H1 H 1.021965490 0.098476180 0.692627440 H2 H 1.092296250 0.202403570 0.640380110 H3 H 0.814618120 0.254448290 0.552113930 H4 H 1.026674530 -0.022096450 0.643806870 H5 H 0.755504560 0.148418410 0.607929320 H6 H 0.963749970 0.111957550 0.799046500 H7 H 0.748993110 0.029953920 0.555543800 H8 H 0.686065950 0.163989130 0.710786830 H9 H 1.019248780 -0.132885350 0.594308460 H10 H 0.754707550 -0.083294260 0.510217310 H11 H 0.632811770 0.176364860 0.810938350 H12 H 0.897363820 0.126788770 0.895024370 H13 H 1.146397690 0.301990800 0.587627910 H14 H 0.881849060 0.351581700 0.503544280 #END data_TH5_02480 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 26.4848 _cell_length_b 26.4848 _cell_length_c 18.8327 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.170019970 0.384005650 0.386897870 C2 C -0.015060870 0.407263230 0.447722010 C3 C -0.234327440 0.455047110 0.417556540 C4 C -0.248682790 0.505640910 0.409434670 C5 C -0.086537860 0.421935100 0.371669240 C6 C -0.219493870 0.538238240 0.367553130 C7 C -0.044248590 0.374664740 0.489602100 C8 C -0.175918380 0.520276290 0.333751580 C9 C -0.165849380 0.366614490 0.309725130 C10 C -0.094913160 0.365732050 0.472236900 C11 C -0.115998930 0.444333870 0.309387360 C12 C -0.162022230 0.470288470 0.342053840 C13 C -0.179854430 0.313290470 0.208222440 C14 C -0.191264480 0.437631980 0.384009930 C15 C -0.187389540 0.323878690 0.280347120 C16 C -0.115778800 0.389278660 0.413625920 C17 C -0.036505440 0.430963750 0.388430180 C18 C -0.128977440 0.389103110 0.196542150 C19 C -0.136606130 0.399269620 0.267768040 C20 C -0.150662790 0.345885500 0.166341750 C21 C -0.163737360 0.292449800 0.059754710 C22 C -0.195714030 0.256742390 0.105633830 C23 C 0.028065980 0.358006710 0.569947150 C24 C 0.060039180 0.393721220 0.524072360 C25 C -0.277305060 0.609869730 0.391817830 C26 C -0.309278150 0.574161520 0.437702080 N1 N -0.291726220 0.525123820 0.442083550 N2 N -0.235183100 0.588269690 0.360954510 N3 N -0.200706710 0.270739660 0.175971390 N4 N -0.144156440 0.333880220 0.094842900 N5 N -0.021367270 0.351904260 0.548090310 N6 N 0.035174470 0.415048310 0.466959540 O1 O -0.215006240 0.219160020 0.081558660 O2 O -0.156397020 0.284620370 -0.002545180 O3 O 0.045183700 0.336888650 0.621401800 O4 O 0.103792710 0.402362780 0.537312370 O5 O -0.288424460 0.653683420 0.383564870 O6 O -0.347032680 0.588226620 0.467682920 H1 H -0.192715310 0.358658140 0.419464160 H2 H -0.257188040 0.430125820 0.450092620 H3 H -0.153587210 0.545823560 0.301449360 H4 H -0.117178800 0.340431030 0.505008470 H5 H -0.093300290 0.469680420 0.276824130 H6 H -0.210051690 0.298400900 0.312300300 H7 H -0.013580610 0.456129430 0.356358730 H8 H -0.106443800 0.414089310 0.163655160 H9 H -0.041971040 0.328265010 0.578834530 H10 H 0.056724240 0.438493320 0.437220250 H11 H -0.123171240 0.357065800 0.063925950 H12 H -0.221876790 0.246846080 0.205543630 H13 H -0.313180960 0.502036800 0.472505060 H14 H -0.214485090 0.612260780 0.330881600 #END data_TH5_02481 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 30.6174 _cell_length_b 30.6174 _cell_length_c 14.0049 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.334110390 0.391363410 0.587832140 C2 C -0.283538710 0.323304080 0.342603000 C3 C -0.367375230 0.344470030 0.724725560 C4 C -0.360998640 0.311765940 0.793314220 C5 C -0.278651540 0.348033590 0.505277980 C6 C -0.320120430 0.291548200 0.802188490 C7 C -0.324415840 0.343522820 0.333726840 C8 C -0.285576570 0.304012410 0.742481590 C9 C -0.297569370 0.423486150 0.612325110 C10 C -0.342431610 0.366120800 0.411306890 C11 C -0.258456310 0.353945990 0.604254570 C12 C -0.292153440 0.336317420 0.674976160 C13 C -0.264747820 0.493006670 0.647719530 C14 C -0.333105300 0.356572320 0.666087180 C15 C -0.301739410 0.468061450 0.625436580 C16 C -0.319603040 0.368288020 0.496386750 C17 C -0.260632280 0.325662020 0.429068050 C18 C -0.219940140 0.427606720 0.643184090 C19 C -0.256616770 0.403232300 0.621212080 C20 C -0.223869130 0.472789840 0.656587340 C21 C -0.188125640 0.543501960 0.693496560 C22 C -0.232906240 0.565648880 0.683778860 C23 C -0.331362210 0.318986550 0.165621650 C24 C -0.286584110 0.296833960 0.175347930 C25 C -0.346962930 0.244407320 0.933727340 C26 C -0.391744430 0.266552700 0.924000640 N1 N -0.394434010 0.298337330 0.854191680 N2 N -0.315247760 0.259172130 0.871381620 N3 N -0.267140980 0.538032400 0.661656220 N4 N -0.187952490 0.498869450 0.678830840 N5 N -0.346049350 0.340343460 0.246400740 N6 N -0.266863250 0.301180390 0.263592240 O1 O -0.237605660 0.604471620 0.694792760 O2 O -0.155519540 0.563872640 0.712622930 O3 O -0.352075260 0.317689300 0.092328600 O4 O -0.269993730 0.277076280 0.110162220 O5 O -0.340201090 0.216106880 0.991900200 O6 O -0.422293000 0.256699290 0.974063200 H1 H -0.365895910 0.407084360 0.580929200 H2 H -0.399147440 0.359915530 0.718443560 H3 H -0.254061480 0.288154740 0.749936100 H4 H -0.374098160 0.381657070 0.403687310 H5 H -0.226670860 0.338224220 0.611150010 H6 H -0.333233130 0.484031660 0.618734790 H7 H -0.229010190 0.309898040 0.435188110 H8 H -0.188144510 0.412276770 0.650210150 H9 H -0.375599400 0.354782090 0.238913270 H10 H -0.237377080 0.286414920 0.268927620 H11 H -0.158215600 0.484730860 0.685473790 H12 H -0.296443020 0.553093020 0.655479880 H13 H -0.424140420 0.312635640 0.848616760 H14 H -0.285914140 0.244273970 0.878631950 #END data_TH5_02482 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 20.7911 _cell_length_b 13.3905 _cell_length_c 24.3113 _cell_angle_alpha 90.0 _cell_angle_beta 148.6861 _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 0.541028310 0.614383320 0.484920530 C2 C 0.672213210 0.624190230 0.413642610 C3 C 0.706223370 0.610804880 0.683505110 C4 C 0.806414070 0.658280750 0.782303430 C5 C 0.628350520 0.700597320 0.468993840 C6 C 0.849603540 0.750057250 0.793833550 C7 C 0.629020280 0.532415030 0.402108650 C8 C 0.792650120 0.794452160 0.706578420 C9 C 0.442443470 0.696219690 0.414198250 C10 C 0.585266900 0.524961940 0.424243020 C11 C 0.620959790 0.784235230 0.506258740 C12 C 0.693822150 0.747082990 0.609354750 C13 C 0.242739010 0.769552240 0.285011930 C14 C 0.650553010 0.655141580 0.597803340 C15 C 0.321841800 0.686681950 0.344388970 C16 C 0.585082240 0.608655790 0.457441600 C17 C 0.671697440 0.708612970 0.447321220 C18 C 0.408258890 0.870326420 0.367451090 C19 C 0.485709040 0.788161590 0.425745870 C20 C 0.285924730 0.861326820 0.296535890 C21 C 0.082102510 0.941213400 0.163924080 C22 C 0.034793100 0.840677310 0.151297290 C23 C 0.672186080 0.449365400 0.344490870 C24 C 0.719513590 0.549900810 0.357135390 C25 C 1.012306940 0.757573390 0.984559210 C26 C 0.965000640 0.657031800 0.971930120 N1 N 0.865852050 0.616834420 0.871226710 N2 N 0.949517840 0.794616900 0.893563190 N3 N 0.120381840 0.763998900 0.213558700 N4 N 0.204038050 0.941779140 0.235879540 N5 N 0.631228230 0.450389750 0.368410730 N6 N 0.714888410 0.628172270 0.390744440 O1 O -0.069929330 0.829976060 0.091048560 O2 O 0.016800810 1.014273630 0.114209030 O3 O 0.671131790 0.375005510 0.315647180 O4 O 0.757903280 0.559297070 0.338838950 O5 O 1.098366990 0.800736900 1.068352870 O6 O 1.011656120 0.616425330 1.045204460 H1 H 0.507444310 0.543019860 0.475952850 H2 H 0.673504810 0.539775840 0.675427950 H3 H 0.826802960 0.865509920 0.716354540 H4 H 0.552036950 0.453565120 0.415062990 H5 H 0.654544850 0.855595470 0.515223150 H6 H 0.287491700 0.615975480 0.334873340 H7 H 0.705330810 0.779306660 0.455990120 H8 H 0.440769600 0.941706810 0.375776130 H9 H 0.600322240 0.383611580 0.359710820 H10 H 0.746373510 0.693941170 0.398710930 H11 H 0.233901490 1.008539600 0.243348670 H12 H 0.087869440 0.698208880 0.204374740 H13 H 0.835708540 0.550572640 0.864127010 H14 H 0.981743180 0.860910070 0.903114580 #END data_TH5_02483 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 16.7881 _cell_length_b 17.8625 _cell_length_c 23.457 _cell_angle_alpha 90.0 _cell_angle_beta 72.5775 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.221857300 0.926700270 0.995281960 C2 C 0.364070750 0.819961880 0.831960580 C3 C 0.224381370 1.072290530 0.998890260 C4 C 0.207515660 1.140193830 0.974899750 C5 C 0.244030460 0.887299760 0.891846330 C6 C 0.173802220 1.140194850 0.926975480 C7 C 0.397783110 0.819958130 0.879884740 C8 C 0.156921760 1.072292790 0.902990500 C9 C 0.137301780 0.887275080 1.010017380 C10 C 0.354145840 0.853912160 0.934090600 C11 C 0.159464030 0.926701410 0.906587250 C12 C 0.173760480 1.005530530 0.926936030 C13 C 0.017276250 0.819907580 1.069894190 C14 C 0.207533270 1.005529530 0.974947730 C15 C 0.094655890 0.853877960 1.063667140 C16 C 0.277804540 0.887297710 0.939856740 C17 C 0.286683580 0.853918130 0.838190310 C18 C 0.027197820 0.853872100 0.967768120 C19 C 0.103528370 0.887273420 0.962005860 C20 C -0.016434870 0.819903670 1.021969090 C21 C -0.141734840 0.750471340 1.081447090 C22 C -0.104804330 0.750473260 1.133946280 C23 C 0.523088110 0.750532390 0.820402660 C24 C 0.486160680 0.750542490 0.767901050 C25 C 0.172229850 1.279004030 0.924671470 C26 C 0.209167870 1.279002770 0.977167600 N1 N 0.223327840 1.209042610 0.997348850 N2 N 0.158021840 1.209045080 0.904512420 N3 N -0.028276710 0.785467000 1.122985650 N4 N -0.093578610 0.785457000 1.030146610 N5 N 0.474937620 0.785528800 0.871700050 N6 N 0.409629010 0.785530190 0.778866360 O1 O -0.140494080 0.721801060 1.181318430 O2 O -0.208198140 0.721809390 1.085085180 O3 O 0.589541390 0.721853340 0.816769910 O4 O 0.521853200 0.721880160 0.720525540 O5 O 0.156879910 1.336320720 0.902785300 O6 O 0.224600390 1.336318410 0.999013960 H1 H 0.248072900 0.926697650 1.032546010 H2 H 0.250476670 1.072909540 1.035989940 H3 H 0.130825680 1.072914090 0.865891240 H4 H 0.380797300 0.853601280 0.970912540 H5 H 0.133253480 0.926700510 0.869320680 H6 H 0.120199630 0.853570830 1.101042330 H7 H 0.261137750 0.853607690 0.800816220 H8 H 0.000550060 0.853558020 0.930944250 H9 H 0.500074840 0.785077540 0.905912200 H10 H 0.386078700 0.785089820 0.743861780 H11 H -0.118719990 0.785010760 0.995936460 H12 H -0.004725100 0.785018390 1.157989620 H13 H 0.247685310 1.209934490 1.031950460 H14 H 0.133679210 1.209939450 0.869903400 #END data_TH5_02484 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 21.189 _cell_length_b 20.8059 _cell_length_c 12.9042 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.639055710 0.808799580 0.945824310 C2 C 0.573189160 0.950474840 1.163611940 C3 C 0.616041320 0.828977580 0.750388640 C4 C 0.623855310 0.868992480 0.663993800 C5 C 0.645913690 0.912531120 1.034210810 C6 C 0.658503750 0.926124990 0.672865360 C7 C 0.538541940 0.893342150 1.154743880 C8 C 0.685372670 0.943303270 0.768141520 C9 C 0.707368510 0.797556040 0.979312940 C10 C 0.557852760 0.845586900 1.085050430 C11 C 0.703179780 0.914535960 0.962244320 C12 C 0.677427580 0.903533220 0.853019050 C13 C 0.798973480 0.736972500 1.030120880 C14 C 0.642717600 0.846296770 0.844130900 C15 C 0.735456640 0.738951560 1.000062970 C16 C 0.611203090 0.855295740 1.025324690 C17 C 0.627185740 0.959914160 1.102798060 C18 C 0.804787800 0.853274860 1.017826750 C19 C 0.742079340 0.854791920 0.988204480 C20 C 0.833620980 0.794104780 1.038999700 C21 C 0.929667460 0.734330900 1.091774330 C22 C 0.891711950 0.671745100 1.082051590 C23 C 0.461964900 0.929774010 1.287730440 C24 C 0.499916760 0.992364050 1.297438360 C25 C 0.640666300 0.952202640 0.487606710 C26 C 0.602705990 0.889618650 0.477890480 N1 N 0.597954650 0.853802680 0.567737630 N2 N 0.665072250 0.964476670 0.584922840 N3 N 0.829556850 0.679201230 1.051932450 N4 N 0.896673500 0.789875420 1.069135860 N5 N 0.485141130 0.885997970 1.216751500 N6 N 0.552260430 0.996669140 1.233936870 O1 O 0.914877770 0.619867130 1.099622840 O2 O 0.984457020 0.734592740 1.117427640 O3 O 0.415223320 0.919867140 1.338782350 O4 O 0.484789640 1.034605880 1.356568590 O5 O 0.648416070 0.987924140 0.414990790 O6 O 0.578824120 0.873202330 0.397182230 H1 H 0.612113640 0.764375070 0.938928800 H2 H 0.589134530 0.784854190 0.742691130 H3 H 0.712106050 0.987634870 0.774179470 H4 H 0.530695740 0.801535730 1.078779190 H5 H 0.730118880 0.958961960 0.969146180 H6 H 0.709057220 0.694445720 0.993423680 H7 H 0.653673200 1.004315270 1.110262810 H8 H 0.832029960 0.897222590 1.024935300 H9 H 0.459641760 0.844990530 1.211207220 H10 H 0.576798720 1.038178790 1.241193940 H11 H 0.922301600 0.830730360 1.075879420 H12 H 0.805142300 0.637542610 1.045865040 H13 H 0.572800570 0.812700520 0.560141010 H14 H 0.689965670 1.005885230 0.590134740 #END data_TH5_02485 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 18.5458 _cell_length_b 18.5458 _cell_length_c 18.5458 _cell_angle_alpha 109.9404 _cell_angle_beta 109.9404 _cell_angle_gamma 109.9404 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.142290390 0.488954790 0.887455120 C2 C 0.357040510 0.561260300 0.834629350 C3 C 0.044309350 0.320848750 0.832836870 C4 C 0.040575730 0.245598730 0.836710250 C5 C 0.292089360 0.520946400 0.917276510 C6 C 0.118925410 0.251495320 0.891527520 C7 C 0.278693180 0.555367120 0.779814190 C8 C 0.201090810 0.332647080 0.942526440 C9 C 0.187356750 0.558652550 0.986420580 C10 C 0.206689590 0.532084500 0.794023580 C11 C 0.287294190 0.499868330 0.988906020 C12 C 0.204174110 0.406587310 0.938303680 C13 C 0.207614080 0.673464560 1.115785580 C14 C 0.125682470 0.400680530 0.883388710 C15 C 0.158219090 0.612621600 1.023142860 C16 C 0.213599490 0.515040380 0.862361010 C17 C 0.363470640 0.543879260 0.903714900 C18 C 0.315004000 0.624428930 1.132833270 C19 C 0.265850120 0.564562600 1.041337100 C20 C 0.285966910 0.679366130 1.170602390 C21 C 0.310508710 0.797978690 1.306513700 C22 C 0.224678290 0.791516040 1.246463780 C23 C 0.341984670 0.596665840 0.692069890 C24 C 0.427809190 0.603113610 0.752113260 C25 C 0.034870240 0.091908920 0.845956950 C26 C -0.050957660 0.085447650 0.785901230 N1 N -0.039683200 0.163542340 0.787126610 N2 N 0.112090590 0.174963850 0.893313600 N3 N 0.181220510 0.729395560 1.156214070 N4 N 0.333003680 0.740830090 1.262401960 N5 N 0.275226120 0.573219290 0.711899380 N6 N 0.426998220 0.584642930 0.818088480 O1 O 0.197517340 0.837688350 1.276490000 O2 O 0.354844760 0.849523470 1.386569510 O3 O 0.333915580 0.611159730 0.631914820 O4 O 0.491238440 0.622968370 0.741975120 O5 O 0.034375980 0.028582020 0.851057710 O6 O -0.122956890 0.016735160 0.740960250 H1 H 0.081369250 0.484371560 0.844830520 H2 H -0.016734070 0.315571130 0.790189680 H3 H 0.261349540 0.336496540 0.984744040 H4 H 0.146338300 0.527705240 0.751207910 H5 H 0.348218520 0.504454050 1.031527380 H6 H 0.097658300 0.608581680 0.981303890 H7 H 0.424421620 0.548631040 0.945769930 H8 H 0.375751420 0.629526740 1.175862510 H9 H 0.219080440 0.569234400 0.671771460 H10 H 0.484004440 0.589162350 0.857124630 H11 H 0.389716380 0.745849830 1.302844960 H12 H 0.124776780 0.725899490 1.117485150 H13 H -0.096824290 0.158252560 0.747221150 H14 H 0.168104580 0.178191930 0.932586280 #END data_TH5_02486 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 54.0739 _cell_length_b 11.0668 _cell_length_c 17.3628 _cell_angle_alpha 90.0 _cell_angle_beta 43.8812 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.375583550 0.730286350 0.776487870 C2 C 0.455224270 0.932612930 0.721380450 C3 C 0.351033870 0.535129380 0.896323400 C4 C 0.333434830 0.483078700 0.998828520 C5 C 0.394647690 0.870466670 0.834486430 C6 C 0.321943490 0.555846790 1.085875940 C7 C 0.466715670 0.859849260 0.634331870 C8 C 0.328040140 0.680740710 1.070508180 C9 C 0.349014420 0.827480580 0.811160450 C10 C 0.441928260 0.792055680 0.647753410 C11 C 0.354316760 0.864960390 0.937587090 C12 C 0.345431040 0.731369710 0.969070540 C13 C 0.311953520 0.940839260 0.807334690 C14 C 0.356942510 0.658470380 0.881866500 C15 C 0.336386900 0.847289240 0.765736690 C16 C 0.406159870 0.797569100 0.747281620 C17 C 0.418932880 0.937664630 0.821944640 C18 C 0.313395170 0.992909290 0.939912020 C19 C 0.337503170 0.900383650 0.898362630 C20 C 0.300463970 1.013612960 0.894376420 C21 C 0.261722090 1.133855610 0.894515400 C22 C 0.274309400 1.054137880 0.799162210 C23 C 0.529694020 0.920524120 0.513660940 C24 C 0.517105890 1.000226380 0.609024150 C25 C 0.297184070 0.378457180 1.210500930 C26 C 0.309774970 0.298741320 1.115140790 N1 N 0.326809440 0.359274670 1.017795450 N2 N 0.304549660 0.500235270 1.186417730 N3 N 0.298394610 0.964661740 0.764553110 N4 N 0.276138700 1.105638280 0.933163310 N5 N 0.503066040 0.857561420 0.535756420 N6 N 0.480805350 0.998522530 0.704377350 O1 O 0.263782850 1.069151470 0.757781410 O2 O 0.240704270 1.215268370 0.932587080 O3 O 0.560715250 0.913822250 0.425820430 O4 O 0.537640020 1.059914890 0.600638470 O5 O 0.281951070 0.336978940 1.299958740 O6 O 0.305035150 0.190847090 1.125146830 H1 H 0.384519610 0.673706110 0.708800230 H2 H 0.359820190 0.477992170 0.829478660 H3 H 0.319037010 0.736262060 1.138429910 H4 H 0.451103110 0.736011760 0.579848560 H5 H 0.345383370 0.921544130 1.005269380 H6 H 0.345110520 0.791475920 0.698338760 H7 H 0.410316180 0.994282970 0.888807420 H8 H 0.304330900 1.049766780 1.007272830 H9 H 0.511764940 0.805432040 0.472145820 H10 H 0.472907520 1.051476110 0.766492330 H11 H 0.267594740 1.158937970 0.995996890 H12 H 0.306448110 0.912866080 0.701665840 H13 H 0.334956770 0.305561050 0.955705200 H14 H 0.296096620 0.551618420 1.250051710 #END data_TH5_02487 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 13.9386 _cell_length_b 10.7679 _cell_length_c 18.5987 _cell_angle_alpha 90.0 _cell_angle_beta 84.1267 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.340967980 0.565683970 0.012181040 C2 C 0.193119200 0.721507170 0.205989110 C3 C 0.371740120 0.327241600 0.010029420 C4 C 0.332432240 0.207417290 0.015221680 C5 C 0.196209200 0.608724920 0.094135920 C6 C 0.232239030 0.191330080 0.026767630 C7 C 0.293310940 0.737598700 0.194442650 C8 C 0.171249320 0.295050040 0.033135590 C9 C 0.287715070 0.622625880 -0.047705020 C10 C 0.345065520 0.688788890 0.132258780 C11 C 0.155538530 0.535912300 0.033550050 C12 C 0.210649090 0.412981640 0.027946960 C13 C 0.269301050 0.731577790 -0.158364950 C14 C 0.311023330 0.429097870 0.016378690 C15 C 0.328688700 0.684681930 -0.108340050 C16 C 0.296582360 0.624842760 0.082569270 C17 C 0.144572340 0.656590750 0.155363670 C18 C 0.128199020 0.652504140 -0.085233410 C19 C 0.187340170 0.606513960 -0.036137220 C20 C 0.169107700 0.715498790 -0.146817040 C21 C 0.145438950 0.827036970 -0.260344850 C22 C 0.255196220 0.844654730 -0.272993740 C23 C 0.294812180 0.854630140 0.309191030 C24 C 0.185055700 0.836992410 0.321843250 C25 C 0.249619450 -0.037926090 0.026137170 C26 C 0.359377740 -0.020302810 0.013494810 N1 N 0.390372050 0.101625110 0.009222730 N2 N 0.196284560 0.070461220 0.031590060 N3 N 0.306880980 0.794822340 -0.220357740 N4 N 0.112790920 0.763678900 -0.197986130 N5 N 0.338631220 0.802792950 0.246225510 N6 N 0.144545570 0.771631150 0.268589480 O1 O 0.293116660 0.898371760 -0.325366910 O2 O 0.091921550 0.866056960 -0.302186370 O3 O 0.339176270 0.909997280 0.351524730 O4 O 0.137980290 0.877651510 0.374721960 O5 O 0.213050180 -0.139612980 0.030936220 O6 O 0.414252730 -0.107306930 0.007768450 H1 H 0.418875140 0.578195960 0.003204210 H2 H 0.449399020 0.338674510 0.001083960 H3 H 0.093788390 0.281575440 0.042069460 H4 H 0.422611050 0.701761400 0.123837140 H5 H 0.077631120 0.523406180 0.042531600 H6 H 0.406165100 0.697630540 -0.117788890 H7 H 0.066997310 0.644658700 0.164815930 H8 H 0.050553820 0.640560380 -0.076802800 H9 H 0.410961690 0.815164290 0.238625920 H10 H 0.072172870 0.760752940 0.277668250 H11 H 0.040316780 0.752784810 -0.190382500 H12 H 0.379111930 0.807163890 -0.229427550 H13 H 0.462867890 0.111773060 0.000888340 H14 H 0.124074820 0.057373220 0.039922570 #END data_TH5_02488 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.5055 _cell_length_b 32.7086 _cell_length_c 12.3067 _cell_angle_alpha 90.0 _cell_angle_beta 38.9296 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.015963180 0.867380010 0.793198860 C2 C 0.218713220 0.968816430 0.814415610 C3 C -0.205481250 0.883600250 0.816994820 C4 C -0.241742340 0.904049750 0.748324360 C5 C 0.203441200 0.926478010 0.666969600 C6 C -0.116588880 0.928096790 0.599352140 C7 C 0.093565460 0.944768980 0.963385210 C8 C 0.044954310 0.931720480 0.518897970 C9 C 0.174907960 0.843027810 0.636910200 C10 C 0.023162140 0.911373460 0.963673480 C11 C 0.247587510 0.911884540 0.517494180 C12 C 0.079664200 0.911435490 0.587537120 C13 C 0.355817520 0.784012130 0.477813740 C14 C -0.045714440 0.887344300 0.736776620 C15 C 0.202010030 0.801745190 0.632530490 C16 C 0.078064230 0.902387630 0.816209610 C17 C 0.273597060 0.959494120 0.665570560 C18 C 0.452453980 0.849864160 0.334437400 C19 C 0.300291140 0.867118460 0.487669420 C20 C 0.480976060 0.808059340 0.328844560 C21 C 0.673300210 0.748352740 0.157876930 C22 C 0.536196830 0.722010350 0.321067940 C23 C 0.103477660 0.987279870 1.122330340 C24 C 0.240562780 1.013625570 0.959142880 C25 C -0.312809510 0.946451730 0.604313630 C26 C -0.449914530 0.920111720 0.767515060 N1 N -0.400671370 0.901315530 0.824111750 N2 N -0.158234040 0.947898510 0.535534440 N3 N 0.389605890 0.742560560 0.466345470 N4 N 0.632059420 0.789144060 0.177771420 N5 N 0.042790740 0.955158990 1.108503880 N6 N 0.285229170 1.001739900 0.819925490 O1 O 0.556037690 0.685909580 0.321386680 O2 O 0.807349880 0.734196640 0.022233100 O3 O 0.052947710 0.994329380 1.252995630 O4 O 0.304227000 1.042627320 0.953858730 O5 O -0.339199750 0.964538610 0.541341820 O6 O -0.590537620 0.916257090 0.840522740 H1 H -0.081350630 0.848681910 0.909036550 H2 H -0.303264260 0.865061030 0.932365570 H3 H 0.140931390 0.950412980 0.403633630 H4 H -0.073649720 0.892954050 1.079673420 H5 H 0.344902980 0.930584340 0.401662620 H6 H 0.105955820 0.782858190 0.747117340 H7 H 0.370552110 0.978303720 0.550927610 H8 H 0.550173660 0.868207790 0.218387880 H9 H -0.047475630 0.938072610 1.217052420 H10 H 0.375700730 1.019386260 0.713324750 H11 H 0.723635940 0.806117580 0.069139650 H12 H 0.300428110 0.724804620 0.572870950 H13 H -0.492356830 0.884066030 0.931781770 H14 H -0.069160400 0.965375520 0.428038100 #END data_TH5_02489 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 34.6484 _cell_length_b 12.0392 _cell_length_c 12.9005 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.374905930 0.827199130 0.520067440 C2 C 0.299606880 0.559414540 0.430521830 C3 C 0.442678030 0.774887160 0.592103600 C4 C 0.478176800 0.722279710 0.574860790 C5 C 0.353647840 0.680940190 0.401569470 C6 C 0.485444800 0.669638240 0.479922020 C7 C 0.292337800 0.612057420 0.525458090 C8 C 0.457221260 0.669546250 0.402128250 C9 C 0.372623920 0.906492490 0.427725170 C10 C 0.315945940 0.699706700 0.558423880 C11 C 0.388356440 0.729773970 0.344362590 C12 C 0.422263850 0.721660830 0.419795690 C13 C 0.363453220 1.080072430 0.338726950 C14 C 0.414983020 0.774399380 0.514905310 C15 C 0.364443870 1.018870490 0.431078600 C16 C 0.346366290 0.733676620 0.496678460 C17 C 0.330491420 0.594364920 0.368446640 C18 C 0.378982970 0.913533040 0.241102230 C19 C 0.379903620 0.853755550 0.332613880 C20 C 0.370718470 1.027430510 0.243787500 C21 C 0.361610150 1.203888910 0.147609450 C22 C 0.353650020 1.261555040 0.251611200 C23 C 0.236287690 0.489270640 0.559734290 C24 C 0.244252910 0.431594790 0.455738340 C25 C 0.550919360 0.613421870 0.537291400 C26 C 0.542956310 0.671081020 0.641296260 N1 N 0.507075120 0.720312550 0.650047330 N2 N 0.521154160 0.618337080 0.466139140 N3 N 0.355356990 1.193508480 0.337755510 N4 N 0.369429420 1.091531970 0.153843090 N5 N 0.261305620 0.574566360 0.584700930 N6 N 0.275384610 0.472596600 0.400792710 O1 O 0.346428330 1.359476240 0.257089760 O2 O 0.361026890 1.253771660 0.066445680 O3 O 0.209966240 0.461567700 0.615331090 O4 O 0.224570540 0.355831790 0.424699190 O5 O 0.581124480 0.567200620 0.519536710 O6 O 0.566525620 0.672887940 0.710195880 H1 H 0.369253500 0.868131110 0.593888820 H2 H 0.437343140 0.815400610 0.665871320 H3 H 0.463138310 0.628554300 0.328913080 H4 H 0.310070720 0.739895560 0.632049950 H5 H 0.394006270 0.688837150 0.270542130 H6 H 0.358777510 1.060420490 0.504162900 H7 H 0.335868400 0.553056330 0.295086030 H8 H 0.384564250 0.873581080 0.167199250 H9 H 0.255697750 0.611780650 0.653446650 H10 H 0.280277400 0.433775220 0.332428160 H11 H 0.374616920 1.054669630 0.084695110 H12 H 0.350046820 1.232671970 0.405724430 H13 H 0.502243280 0.757966770 0.719009340 H14 H 0.526821390 0.579974090 0.397980750 #END data_TH5_02490 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 26.0259 _cell_length_b 23.8204 _cell_length_c 9.9286 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.135273200 0.534737020 0.601870910 C2 C 0.180430190 0.362308470 0.655510450 C3 C 0.198398430 0.611863790 0.686134070 C4 C 0.247381710 0.636018020 0.677578810 C5 C 0.184784900 0.451226220 0.541244660 C6 C 0.283864290 0.613963950 0.588194880 C7 C 0.143946590 0.384361240 0.744891150 C8 C 0.271402280 0.567731670 0.507276030 C9 C 0.117618560 0.536567890 0.455095650 C10 C 0.127865170 0.440245460 0.732056740 C11 C 0.202791980 0.493920420 0.436447010 C12 C 0.222968950 0.544147410 0.516362730 C13 C 0.061031910 0.555656150 0.269089290 C14 C 0.186420090 0.566242070 0.605906270 C15 C 0.071322300 0.557060470 0.407578200 C16 C 0.148236290 0.473319390 0.630788790 C17 C 0.200871380 0.396115390 0.553196020 C18 C 0.144321790 0.512924310 0.228718890 C19 C 0.154166160 0.514472060 0.365549780 C20 C 0.097512540 0.533598670 0.179705850 C21 C 0.040895050 0.552247810 -0.016207210 C22 C 0.000931320 0.576408980 0.081709060 C23 C 0.137741790 0.293734510 0.866839340 C24 C 0.177712230 0.269577700 0.768932680 C25 C 0.348414720 0.684844820 0.657919790 C26 C 0.308450720 0.709001350 0.755844270 N1 N 0.261439760 0.682032230 0.756157030 N2 N 0.332111920 0.639310160 0.583010400 N3 N 0.014990540 0.575761120 0.215915140 N4 N 0.085658310 0.533030420 0.042766600 N5 N 0.124642340 0.349223060 0.845152120 N6 N 0.195312480 0.306502430 0.672002700 O1 O -0.039814200 0.594606480 0.043361320 O2 O 0.033447430 0.550325630 -0.136131390 O3 O 0.119243840 0.265939790 0.956205480 O4 O 0.192519460 0.221659550 0.776740190 O5 O 0.391002050 0.704474310 0.647707110 O6 O 0.317744270 0.748752960 0.827226140 H1 H 0.106904770 0.551884240 0.671373610 H2 H 0.170436970 0.629258340 0.755653770 H3 H 0.299924740 0.550980380 0.438416090 H4 H 0.099604150 0.456907590 0.801776500 H5 H 0.231159900 0.476769090 0.366948760 H6 H 0.042821590 0.574223350 0.475914940 H7 H 0.229092180 0.378633360 0.484527690 H8 H 0.172300920 0.495936520 0.158670760 H9 H 0.098265880 0.364558950 0.910448890 H10 H 0.221631260 0.289989890 0.608215190 H11 H 0.111627900 0.517231160 -0.023013530 H12 H -0.011730190 0.591812300 0.279230780 H13 H 0.235501030 0.698415420 0.821194400 H14 H 0.358862030 0.623846150 0.518943160 #END data_TH5_02491 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.586 _cell_length_b 15.624 _cell_length_c 36.9811 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.939477850 0.215639280 0.617606800 C2 C 1.135771090 -0.009583040 0.644378870 C3 C 0.834736840 0.218010330 0.555352580 C4 C 0.753195420 0.180187290 0.532380400 C5 C 0.956996910 0.067076160 0.637678970 C6 C 0.692130820 0.107516620 0.543705280 C7 C 1.196836370 0.063087420 0.633055390 C8 C 0.712546320 0.072591580 0.578013640 C9 C 0.868147880 0.231379880 0.651738270 C10 C 1.137285970 0.138148750 0.624003000 C11 C 0.826465890 0.081145880 0.638566130 C12 C 0.793179500 0.110322460 0.600514190 C13 C 0.790536250 0.310894820 0.701849640 C14 C 0.854352780 0.183125520 0.589169110 C15 C 0.860205110 0.307140140 0.670917890 C16 C 1.018172110 0.139877460 0.626334160 C17 C 1.015089140 -0.007271070 0.646663110 C18 C 0.738022930 0.161722780 0.693581950 C19 C 0.806975860 0.158577090 0.663084580 C20 C 0.729477950 0.238223230 0.713176160 C21 C 0.646610620 0.316785800 0.765356720 C22 C 0.713500680 0.396393550 0.752949740 C23 C 1.383974040 -0.012524690 0.639439320 C24 C 1.317077890 -0.092135980 0.651840740 C25 C 0.585027320 0.101071730 0.485694390 C26 C 0.651928060 0.180675650 0.473287350 N1 N 0.730127420 0.212764190 0.498033000 N2 N 0.611838260 0.071990470 0.519970350 N3 N 0.779494700 0.385633540 0.722157180 N4 N 0.661219070 0.244856590 0.744099070 N5 N 1.316823580 0.057910680 0.631180070 N6 N 1.198532990 -0.082859230 0.653118220 O1 O 0.708353280 0.463425770 0.769105830 O2 O 0.585720870 0.317500450 0.791845310 O3 O 1.487909330 -0.012011650 0.637136850 O4 O 1.365278760 -0.157952380 0.659865910 O5 O 0.514161160 0.066667790 0.466682120 O6 O 0.636807970 0.212587570 0.443936850 H1 H 0.986962400 0.272145300 0.608801480 H2 H 0.881539260 0.274253490 0.546324970 H3 H 0.664811740 0.016322550 0.586518270 H4 H 1.185380550 0.194049480 0.615267050 H5 H 0.778989380 0.024636640 0.647372020 H6 H 0.907113960 0.363762340 0.662380560 H7 H 0.968641760 -0.063878710 0.655461270 H8 H 0.690401520 0.105832790 0.702580820 H9 H 1.362103890 0.109882240 0.623048950 H10 H 1.155616780 -0.135845300 0.661338560 H11 H 0.616608150 0.192906710 0.752609470 H12 H 0.823079830 0.438637730 0.714311510 H13 H 0.773566580 0.265215110 0.489476320 H14 H 0.567073700 0.019491860 0.527770970 #END data_TH5_02492 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.6687 _cell_length_b 29.2296 _cell_length_c 11.8794 _cell_angle_alpha 90.0 _cell_angle_beta 95.1158 _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 0.314588160 0.671123050 0.707724640 C2 C 0.408711060 0.698727510 0.427111140 C3 C 0.321364580 0.589471650 0.795260140 C4 C 0.354486430 0.555521730 0.848744880 C5 C 0.399686320 0.688257330 0.625413280 C6 C 0.410426260 0.563242320 0.872412140 C7 C 0.352771520 0.691008690 0.403443390 C8 C 0.433302900 0.604920200 0.842616350 C9 C 0.327073510 0.712170630 0.785471450 C10 C 0.320195460 0.681860820 0.491576080 C11 C 0.418117030 0.685411910 0.751524580 C12 C 0.400318050 0.638240910 0.789848360 C13 C 0.307889800 0.776709090 0.901129270 C14 C 0.344276910 0.630506720 0.766140400 C15 C 0.289589900 0.740304790 0.830976790 C16 C 0.343645880 0.680523430 0.601702790 C17 C 0.432135450 0.697307920 0.538937430 C18 C 0.401526370 0.755757540 0.878326460 C19 C 0.383114490 0.719906460 0.809178570 C20 C 0.363829220 0.784431890 0.924790590 C21 C 0.346673480 0.851313820 1.045124270 C22 C 0.285394230 0.842854800 1.019200980 C23 C 0.359453850 0.701450030 0.197930960 C24 C 0.420735200 0.709901660 0.223857310 C25 C 0.423570700 0.486305370 0.958635900 C26 C 0.362291450 0.477846450 0.932701070 N1 N 0.333469770 0.513561350 0.879865820 N2 N 0.441832880 0.528516570 0.925710920 N3 N 0.271844250 0.806082880 0.949163000 N4 N 0.380207420 0.821044120 0.994994920 N5 N 0.331200240 0.692748270 0.290977810 N6 N 0.439561640 0.707704670 0.336826100 O1 O 0.251681790 0.866797310 1.057620900 O2 O 0.364013200 0.882298450 1.105156850 O3 O 0.337786860 0.702398540 0.102740250 O4 O 0.450124500 0.717885810 0.150265740 O5 O 0.453425400 0.457903670 1.004547110 O6 O 0.341093040 0.442395480 0.956994550 H1 H 0.271090940 0.665120530 0.689319200 H2 H 0.278107740 0.583150500 0.777322590 H3 H 0.476653210 0.610550830 0.861315740 H4 H 0.276934060 0.675932270 0.472340630 H5 H 0.461614590 0.691415260 0.769921230 H6 H 0.246198070 0.734623580 0.813192630 H7 H 0.475480430 0.703333520 0.556345530 H8 H 0.444741150 0.762033250 0.897173710 H9 H 0.290863870 0.687245620 0.272575000 H10 H 0.480017910 0.713346540 0.352606310 H11 H 0.420475690 0.827047490 1.012852660 H12 H 0.231321020 0.800935760 0.932835840 H13 H 0.293142670 0.507486310 0.863306820 H14 H 0.482296490 0.533593550 0.943346160 #END data_TH5_02493 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 13.0257 _cell_length_b 32.4431 _cell_length_c 13.6908 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.548292410 0.890902230 0.014138790 C2 C 0.362256400 0.944654270 0.240704620 C3 C 0.738546070 0.914871570 0.001884100 C4 C 0.834569090 0.918246550 0.047325880 C5 C 0.491869840 0.897628230 0.183749230 C6 C 0.848187940 0.903663120 0.142833770 C7 C 0.348634360 0.959236790 0.145197460 C8 C 0.765797450 0.885690670 0.193000640 C9 C 0.526353380 0.844805080 0.024036660 C10 C 0.407167240 0.942831380 0.068629940 C11 C 0.573495810 0.863912660 0.190897320 C12 C 0.671284620 0.882483490 0.147606920 C13 C 0.478988310 0.776618600 -0.028218940 C14 C 0.657641720 0.897092520 0.051925670 C15 C 0.496063670 0.818293420 -0.049629370 C16 C 0.478225140 0.912237740 0.088069700 C17 C 0.434424430 0.913649840 0.259748300 C18 C 0.523303780 0.789111940 0.141485530 C19 C 0.539993000 0.830195320 0.119717940 C20 C 0.492599890 0.762035490 0.067289610 C21 C 0.444426510 0.691068010 0.017894170 C22 C 0.429512030 0.707043490 -0.086730630 C23 C 0.214376840 1.008386630 0.199432860 C24 C 0.229306100 0.992414540 0.304060150 C25 C 1.031190220 0.924797060 0.142572770 C26 C 1.016268960 0.940775630 0.037950320 N1 N 0.918635420 0.935906080 0.000182020 N2 N 0.945017100 0.907656770 0.185194190 N3 N 0.448388160 0.748597360 -0.099732310 N4 N 0.474752080 0.720348070 0.085283100 N5 N 0.275990500 0.990106280 0.129610190 N6 N 0.302371600 0.961855500 0.314618750 O1 O 0.403134890 0.684681760 -0.152590190 O2 O 0.430492500 0.655395710 0.039194640 O3 O 0.152980720 1.035043550 0.180123880 O4 O 0.180357300 1.005768140 0.371920770 O5 O 1.112694080 0.927165400 0.184175290 O6 O 1.085338620 0.956460160 -0.007608450 H1 H 0.537700030 0.902242090 -0.060124900 H2 H 0.728818800 0.926256900 -0.072071760 H3 H 0.777154520 0.874499870 0.266912920 H4 H 0.396027640 0.954337510 -0.005040050 H5 H 0.584081820 0.852574660 0.265163430 H6 H 0.485308670 0.829268510 -0.123804500 H7 H 0.444368790 0.902576680 0.333943920 H8 H 0.533621060 0.777509400 0.215179140 H9 H 0.265292670 1.000946570 0.061017710 H10 H 0.311354130 0.951636660 0.383965530 H11 H 0.484272220 0.709364730 0.153905100 H12 H 0.438237270 0.758677130 -0.169047610 H13 H 0.909969430 0.946583230 -0.068812780 H14 H 0.956024750 0.897267420 0.254133530 #END data_TH5_02494 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 41.8645 _cell_length_b 11.5274 _cell_length_c 12.4034 _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 0.611823480 0.983985660 0.584601940 C2 C 0.698919880 0.829416110 0.468743510 C3 C 0.605800650 1.207742720 0.565214400 C4 C 0.604764810 1.304075510 0.496402810 C5 C 0.646954260 0.913438010 0.441384470 C6 C 0.608065670 1.289084560 0.384800970 C7 C 0.695618870 0.844402630 0.580344690 C8 C 0.612406790 1.177745900 0.341894470 C9 C 0.585930740 0.906250750 0.536316420 C10 C 0.667762630 0.894280620 0.622461380 C11 C 0.617932790 0.956240620 0.378058600 C12 C 0.613401790 1.083144970 0.410388010 C13 C 0.539310530 0.784287930 0.534656530 C14 C 0.610094320 1.098162810 0.522191390 C15 C 0.561167340 0.853284990 0.591300490 C16 C 0.643647520 0.928454340 0.553187140 C17 C 0.674368050 0.864288750 0.399137360 C18 C 0.567774050 0.823276200 0.367984830 C19 C 0.589238110 0.891228730 0.424513220 C20 C 0.542612430 0.769289860 0.423056440 C21 C 0.494710460 0.642884390 0.416120420 C22 C 0.491094040 0.659310760 0.538374180 C23 C 0.749026820 0.758471710 0.613770990 C24 C 0.752644280 0.742064100 0.491513840 C25 C 0.602736280 1.500637210 0.352998640 C26 C 0.599122890 1.517060000 0.475255070 N1 N 0.600495360 1.416384210 0.535563640 N2 N 0.606890120 1.387345700 0.319376010 N3 N 0.513926570 0.728967640 0.586152370 N4 N 0.520323660 0.699910630 0.369966690 N5 N 0.720642380 0.808460490 0.646573380 N6 N 0.727035740 0.779420140 0.430388020 O1 O 0.469743500 0.614248920 0.588635280 O2 O 0.476369630 0.584154720 0.364528260 O3 O 0.769636120 0.729515970 0.676302350 O4 O 0.776268890 0.699452110 0.452188420 O5 O 0.601984980 1.581447870 0.291140910 O6 O 0.595364390 1.611554360 0.515254740 H1 H 0.609257310 0.995639570 0.671380820 H2 H 0.603219850 1.220294730 0.651487450 H3 H 0.614938100 1.167090450 0.255384700 H4 H 0.665447190 0.905498380 0.708978630 H5 H 0.620501170 0.944582130 0.291280990 H6 H 0.558396670 0.864333720 0.677684150 H7 H 0.677162320 0.852295320 0.312871350 H8 H 0.570115820 0.811103350 0.281587100 H9 H 0.718601840 0.818721920 0.727345370 H10 H 0.729763510 0.768045660 0.349976700 H11 H 0.522398080 0.688276140 0.289365250 H12 H 0.511234560 0.738982930 0.666733510 H13 H 0.598081250 1.428576490 0.615985920 H14 H 0.609239530 1.377887240 0.238614760 #END data_TH5_02495 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.5006 _cell_length_b 24.1595 _cell_length_c 21.3309 _cell_angle_alpha 90.0 _cell_angle_beta 107.2289 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.201468690 1.077890990 0.110967890 C2 C 0.311399530 1.113746810 -0.051265530 C3 C 0.314151400 1.097981070 0.228617270 C4 C 0.367480810 1.137067660 0.273361500 C5 C 0.243350220 1.141069210 0.034061440 C6 C 0.368902770 1.192556680 0.254459170 C7 C 0.309974740 1.058257990 -0.032365380 C8 C 0.316999400 1.209016740 0.190792410 C9 C 0.101156700 1.104270340 0.089959900 C10 C 0.274950780 1.044235070 0.020129550 C11 C 0.204100550 1.180585300 0.075984190 C12 C 0.264558770 1.170169940 0.146941100 C13 C -0.071243770 1.109145360 0.067746340 C14 C 0.263132660 1.114580820 0.165878050 C15 C 0.014976870 1.078939820 0.088400940 C16 C 0.241924940 1.085480250 0.052996920 C17 C 0.277800020 1.155273170 -0.017692460 C18 C 0.017819290 1.189972730 0.050569840 C19 C 0.102580170 1.159859200 0.071020950 C20 C -0.069823480 1.164633010 0.048839600 C21 C -0.247459360 1.172256790 0.025065190 C22 C -0.249015610 1.111471870 0.045774460 C23 C 0.380032320 1.027496150 -0.119444040 C24 C 0.381601470 1.088283350 -0.140144890 C25 C 0.476552770 1.218329320 0.364360060 C26 C 0.475001190 1.157542310 0.385065110 N1 N 0.420172110 1.122537250 0.337177630 N2 N 0.422928440 1.230026810 0.300561290 N3 N -0.160051930 1.085612090 0.065257420 N4 N -0.157300840 1.193099460 0.028629820 N5 N 0.344100230 1.018314350 -0.067143240 N6 N 0.346852340 1.125802950 -0.103759140 O1 O -0.323042380 1.088205600 0.044953820 O2 O -0.320187000 1.199633600 0.007002740 O3 O 0.408323190 0.990565420 -0.147154420 O4 O 0.411210560 1.101996880 -0.185096280 O5 O 0.521643390 1.253196630 0.401481250 O6 O 0.518807130 1.141764600 0.439434350 H1 H 0.200362610 1.034743870 0.125664090 H2 H 0.313528400 1.055130330 0.243745120 H3 H 0.318582570 1.252074270 0.176654940 H4 H 0.274164490 1.001154990 0.034368660 H5 H 0.205208970 1.223731150 0.061283860 H6 H 0.013083720 1.036008460 0.102934650 H7 H 0.279212540 1.198101870 -0.032718600 H8 H 0.018125130 1.232948260 0.035830810 H9 H 0.343517510 0.978063140 -0.054061360 H10 H 0.348333970 1.165693340 -0.117970500 H11 H -0.157417580 1.233201770 0.014832520 H12 H -0.162221030 1.045573360 0.078758780 H13 H 0.419848840 1.082614060 0.351537020 H14 H 0.424650530 1.270245650 0.287623990 #END data_TH5_02496 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.7775 _cell_length_b 7.8108 _cell_length_c 53.3333 _cell_angle_alpha 90.0 _cell_angle_beta 41.7449 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.480249670 0.918659550 0.392577310 C2 C 0.460116590 1.222952400 0.462864530 C3 C 0.303965190 1.033931330 0.379989950 C4 C 0.283020340 1.165486480 0.365509090 C5 C 0.575795590 1.161726180 0.404052670 C6 C 0.397467110 1.310713940 0.349421920 C7 C 0.345675270 1.077723310 0.478951480 C8 C 0.532974030 1.324540420 0.347799850 C9 C 0.687290620 0.876050410 0.358801820 C10 C 0.346665290 0.974093890 0.457356470 C11 C 0.692057980 1.187434770 0.362804910 C12 C 0.552702390 1.194108910 0.362159580 C13 C 0.958106730 0.698077730 0.312757430 C14 C 0.438051270 1.048617370 0.378275140 C15 C 0.764319800 0.715197210 0.344018930 C16 C 0.461144200 1.016236780 0.420168880 C17 C 0.575675840 1.264708660 0.425164830 C18 C 0.993334120 1.005796580 0.311830310 C19 C 0.801945960 1.021539390 0.342686230 C20 C 1.072555160 0.843302330 0.296671740 C21 C 1.357056800 0.666653850 0.248455390 C22 C 1.231683850 0.507565880 0.266077430 C23 C 0.221109620 1.134016020 0.540324450 C24 C 0.346464570 1.293119920 0.522702590 C25 C 0.242982560 1.438000110 0.335520350 C26 C 0.117600560 1.278914940 0.353145990 N1 N 0.150065510 1.157130210 0.366531360 N2 N 0.371761380 1.438457050 0.335368920 N3 N 1.042884540 0.538971280 0.296761350 N4 N 1.264588680 0.820292950 0.265601880 N5 N 0.232960400 1.041045200 0.516550830 N6 N 0.454660390 1.322364570 0.485387390 O1 O 1.294681920 0.365492390 0.253826280 O2 O 1.524500640 0.657121030 0.221519260 O3 O 0.119729450 1.093833570 0.572688290 O4 O 0.349504230 1.385502920 0.540386390 O5 O 0.229132930 1.553988150 0.322764640 O6 O -0.000722430 1.262371110 0.355078330 H1 H 0.391259590 0.805734240 0.405086840 H2 H 0.214661350 0.922044780 0.392383320 H3 H 0.620850460 1.437501300 0.335288630 H4 H 0.257537470 0.861956160 0.470080860 H5 H 0.781043970 1.300362080 0.350297900 H6 H 0.676970320 0.601957370 0.356259130 H7 H 0.663740010 1.377410960 0.412982200 H8 H 1.083175930 1.117396550 0.299166720 H9 H 0.149559750 0.936571580 0.528556360 H10 H 0.536534160 1.427648460 0.474159470 H11 H 1.349029910 0.923984720 0.253679550 H12 H 0.962032580 0.432918000 0.308074060 H13 H 0.066372550 1.053042660 0.378069070 H14 H 0.453372940 1.544107710 0.323668490 #END data_TH5_02497 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 19.2427 _cell_length_b 12.825 _cell_length_c 27.9013 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.956661180 0.725106280 0.374437310 C2 C 0.978202840 1.027693890 0.439578740 C3 C 0.939202420 0.718233520 0.281987370 C4 C 0.965463540 0.742133490 0.236452100 C5 C 1.022432850 0.882357140 0.394421640 C6 C 1.029711140 0.792714460 0.231938810 C7 C 0.913956420 0.977112620 0.444093710 C8 C 1.067763650 0.819451150 0.272955970 C9 C 1.016628720 0.663135960 0.396339510 C10 C 0.904070540 0.878489030 0.423584800 C11 C 1.075565100 0.818718350 0.366084960 C12 C 1.041460100 0.795577020 0.317760010 C13 C 1.072542210 0.520647850 0.437034350 C14 C 0.977097030 0.744902710 0.322281400 C15 C 1.012221050 0.567201820 0.418770310 C16 C 0.958069820 0.831685310 0.398943700 C17 C 1.032633960 0.979706010 0.414550900 C18 C 1.140781150 0.668419320 0.409744220 C19 C 1.080992400 0.713809760 0.391819780 C20 C 1.136789020 0.571231240 0.432524260 C21 C 1.197430560 0.426721750 0.474254870 C22 C 1.127050540 0.371311570 0.479197010 C23 C 0.865362720 1.124546280 0.490861480 C24 C 0.935741090 1.179961140 0.485911700 C25 C 1.020716480 0.792255390 0.143256990 C26 C 0.950333060 0.736853300 0.148201340 N1 N 0.929378110 0.717004010 0.194687540 N2 N 1.053833670 0.814987790 0.185944400 N3 N 1.070994640 0.424073380 0.459955440 N4 N 1.195450000 0.522063150 0.451220290 N5 N 0.861268720 1.027742490 0.469294500 N6 N 0.985724350 1.125721180 0.460552090 O1 O 1.121507300 0.287564230 0.498577940 O2 O 1.250522990 0.389128770 0.489510810 O3 O 0.817249730 1.163330900 0.512150500 O4 O 0.946259650 1.264918620 0.503071690 O5 O 1.045046590 0.814174320 0.104668760 O6 O 0.916020770 0.712624240 0.113732590 H1 H 0.906703810 0.685777200 0.377947890 H2 H 0.889415260 0.679062550 0.285086050 H3 H 1.117443510 0.858595100 0.269066770 H4 H 0.854132270 0.840004800 0.427286520 H5 H 1.125520660 0.858053560 0.362576720 H6 H 0.962744040 0.527388510 0.422449000 H7 H 1.082165390 1.019529700 0.411265790 H8 H 1.190772180 0.706921240 0.406440890 H9 H 0.814582780 0.992175790 0.472855550 H10 H 1.031826300 1.163210310 0.457588860 H11 H 1.242215640 0.557643830 0.448231150 H12 H 1.024969240 0.386604440 0.463485280 H13 H 0.882900510 0.680473550 0.197378060 H14 H 1.100150080 0.851498540 0.182115740 #END data_TH5_02498 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 64.1523 _cell_length_b 21.744 _cell_length_c 10.6433 _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 0.812847040 0.729141020 0.899730780 C2 C 0.786183180 0.875847090 1.118728200 C3 C 0.836450640 0.650259520 1.016306790 C4 C 0.838240220 0.605977670 1.111344240 C5 C 0.787510580 0.770705130 1.048916780 C6 C 0.821024930 0.591975430 1.187250150 C7 C 0.803397840 0.889850280 1.042820010 C8 C 0.802002310 0.622241680 1.168200550 C9 C 0.794244220 0.704945250 0.824823530 C10 C 0.812692090 0.843849390 0.969591480 C11 C 0.780986310 0.703227690 1.040211410 C12 C 0.800372290 0.665886420 1.074193730 C13 C 0.774930230 0.673764240 0.641879650 C14 C 0.817618590 0.679913060 0.998148950 C15 C 0.793277940 0.696487660 0.696170500 C16 C 0.804756670 0.784733130 0.972873590 C17 C 0.778243690 0.815828170 1.121488740 C18 C 0.758828800 0.668475050 0.848056430 C19 C 0.776997440 0.690919720 0.900865630 C20 C 0.757714430 0.659766000 0.717783290 C21 C 0.737001420 0.626963880 0.532765880 C22 C 0.755860360 0.642300450 0.449616200 C23 C 0.802832380 0.998887630 1.111206530 C24 C 0.783975320 0.983546260 1.194371060 C25 C 0.841477390 0.515122460 1.307506590 C26 C 0.860336540 0.530465000 1.224360950 N1 N 0.856858490 0.574749370 1.133624070 N2 N 0.823510350 0.547625710 1.280665840 N3 N 0.773130560 0.664388130 0.512745640 N4 N 0.739780670 0.637273670 0.659782230 N5 N 0.810777490 0.950161360 1.042980570 N6 N 0.777429300 0.923036690 1.190016250 O1 O 0.755502160 0.635422590 0.337085560 O2 O 0.720933110 0.607298780 0.489510650 O3 O 0.810113150 1.050026850 1.106284970 O4 O 0.775547370 1.021902180 1.258747840 O5 O 0.842407270 0.477286130 1.390325340 O6 O 0.876979300 0.505415670 1.237916360 H1 H 0.826232950 0.740030340 0.840708040 H2 H 0.849871900 0.660757060 0.958065680 H3 H 0.788771060 0.611062770 1.227482680 H4 H 0.826012440 0.855173320 0.911155240 H5 H 0.767600230 0.692343170 1.099236510 H6 H 0.806516030 0.707180390 0.636570160 H7 H 0.764910820 0.805473290 1.180568040 H8 H 0.745412940 0.657496310 0.905971780 H9 H 0.823199340 0.960969810 0.988622490 H10 H 0.764989500 0.913619030 1.245297360 H11 H 0.727220950 0.626955580 0.713382230 H12 H 0.785434230 0.674294550 0.456719130 H13 H 0.869427870 0.584377580 1.079572470 H14 H 0.811215800 0.537025290 1.336233470 #END data_TH5_02499 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.8186 _cell_length_b 16.0332 _cell_length_c 37.578 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.036587160 0.228659930 0.908055380 C2 C -0.103932630 0.345240600 1.001320450 C3 C 0.092517950 0.072038020 0.912777920 C4 C 0.057888150 -0.010095450 0.919395310 C5 C -0.117324360 0.256425110 0.949902810 C6 C -0.055484980 -0.027062890 0.927627580 C7 C 0.009438270 0.362210750 0.993087860 C8 C -0.134345860 0.038085490 0.929252120 C9 C -0.044989190 0.254984700 0.878554200 C10 C 0.059485580 0.325927140 0.963037400 C11 C -0.173234550 0.197258870 0.923291300 C12 C -0.099445860 0.118966600 0.922685600 C13 C -0.102244780 0.312262020 0.822197240 C14 C 0.014131760 0.135964500 0.914437750 C15 C -0.016680830 0.291863480 0.846497820 C16 C -0.003747740 0.273424180 0.941655740 C17 C -0.167380770 0.291969900 0.979511210 C18 C -0.243544420 0.257920270 0.862971870 C19 C -0.158568080 0.237989580 0.886801710 C20 C -0.215618330 0.295300280 0.830430240 C21 C -0.279940070 0.353536760 0.772723230 C22 C -0.155744540 0.372120370 0.763704880 C23 C 0.028541050 0.454569490 1.045698710 C24 C -0.095651080 0.435973070 1.054719200 C25 C -0.015680610 -0.178409370 0.933133550 C26 C 0.108517180 -0.159821190 0.924118210 N1 N 0.133437230 -0.076811530 0.918072630 N2 N -0.086181120 -0.109680090 0.934020270 N3 N -0.078341130 0.349501350 0.789522410 N4 N -0.297963220 0.316646740 0.805471630 N5 N 0.069354560 0.415563020 1.015522770 N6 N -0.150262610 0.382695560 1.031468670 O1 O -0.128336730 0.404246200 0.735958100 O2 O -0.355998240 0.370166800 0.752487160 O3 O 0.085924130 0.500125880 1.063824550 O4 O -0.141731780 0.466027880 1.080362580 O5 O -0.048740950 -0.248308320 0.939010260 O6 O 0.178933080 -0.214232580 0.922487490 H1 H 0.124742590 0.241855440 0.901654590 H2 H 0.180481830 0.084500080 0.906426940 H3 H -0.221906050 0.024278150 0.935648290 H4 H 0.147309840 0.339470800 0.956902070 H5 H -0.261389640 0.184067850 0.929694210 H6 H 0.070819710 0.305257530 0.839865090 H7 H -0.255082980 0.279245360 0.986120310 H8 H -0.331571250 0.245054870 0.869085940 H9 H 0.151310260 0.428408340 1.009917060 H10 H -0.232042960 0.371025740 1.037754330 H11 H -0.380212550 0.304774190 0.811042550 H12 H 0.003150180 0.362135460 0.783204680 H13 H 0.215601650 -0.065525310 0.912166020 H14 H -0.167759480 -0.122901590 0.939999140 #END data_TH5_02500 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 25.8859 _cell_length_b 25.8859 _cell_length_c 25.8859 _cell_angle_alpha 119.0671 _cell_angle_beta 119.0671 _cell_angle_gamma 119.0671 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.509434540 0.498939530 0.869035760 C2 C 0.519265280 0.599317680 0.776585740 C3 C 0.352681860 0.403730730 0.823822350 C4 C 0.194455680 0.279030500 0.706623490 C5 C 0.370013600 0.401047260 0.673381830 C6 C 0.035513560 0.129076250 0.527152480 C7 C 0.678208540 0.749271530 0.956055610 C8 C 0.034632900 0.103668560 0.464694460 C9 C 0.446043080 0.376969490 0.764328790 C10 C 0.682580020 0.724423970 0.993931230 C11 C 0.215278830 0.221418020 0.536886310 C12 C 0.191395470 0.227403220 0.581273380 C13 C 0.452880350 0.277224190 0.715441440 C14 C 0.350623940 0.377626560 0.761067810 C15 C 0.528910780 0.402503570 0.829837190 C16 C 0.529242660 0.551271880 0.853175910 C17 C 0.364521260 0.424352730 0.634795660 C18 C 0.210875430 0.102451800 0.470717270 C19 C 0.286817010 0.226747080 0.584534690 C20 C 0.293945990 0.127276940 0.535974660 C21 C 0.293543590 0.017434290 0.477178140 C22 C 0.467652950 0.181698580 0.673778190 C23 C 0.839505890 0.960664100 1.070836850 C24 C 0.665382510 0.796393370 0.874231760 C25 C -0.132885760 0.020457010 0.462648290 C26 C 0.041233230 0.184734110 0.659256060 N1 N 0.189165890 0.298965390 0.762970700 N2 N -0.118725990 0.008485340 0.415312030 N3 N 0.530921790 0.296558630 0.774623490 N4 N 0.223045610 0.006091870 0.426971090 N5 N 0.828918320 0.920835690 1.092831320 N6 N 0.521029220 0.630355590 0.745174940 O1 O 0.543148910 0.207725890 0.734932950 O2 O 0.223970570 -0.093404610 0.374535510 O3 O 0.975514840 1.113424290 1.196592880 O4 O 0.656317620 0.812294650 0.836190250 O5 O -0.271807150 -0.089843320 0.357663970 O6 O 0.047381700 0.211309150 0.718078140 H1 H 0.633026130 0.615542270 1.008588690 H2 H 0.475000170 0.519354810 0.962500390 H3 H -0.089123040 -0.012863530 0.325515880 H4 H 0.806305240 0.841418090 1.133335880 H5 H 0.091694310 0.104824110 0.397338000 H6 H 0.651975710 0.518120780 0.968540030 H7 H 0.242170740 0.309184600 0.496340580 H8 H 0.087876330 -0.014080880 0.331566680 H9 H 0.944686050 1.030433800 1.223114920 H10 H 0.407234560 0.523378320 0.616254360 H11 H 0.108315100 -0.102855260 0.297046460 H12 H 0.645747370 0.404187680 0.903903400 H13 H 0.302915680 0.406614040 0.892219920 H14 H -0.234536700 -0.100451150 0.285352050 #END data_TH5_02501 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 20.4951 _cell_length_b 20.4951 _cell_length_c 20.4951 _cell_angle_alpha 112.6588 _cell_angle_beta 112.6588 _cell_angle_gamma 112.6588 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.055671050 0.567096010 0.761678970 C2 C -0.209635500 0.453046170 0.542033460 C3 C 0.108353010 0.662344750 0.925409430 C4 C 0.092676470 0.665195450 0.986879730 C5 C -0.109904330 0.455127290 0.655569600 C6 C 0.017544280 0.587564120 0.959079960 C7 C -0.134504470 0.530674820 0.569830160 C8 C -0.041991280 0.507001980 0.869780340 C9 C 0.056728520 0.486982100 0.728819200 C10 C -0.046576110 0.570617740 0.641006790 C11 C -0.083378200 0.423422100 0.710228350 C12 C -0.026016270 0.504783070 0.809550650 C13 C 0.112937120 0.406335790 0.692797260 C14 C 0.049252770 0.582554240 0.837401220 C15 C 0.122165830 0.485821720 0.724864320 C16 C -0.034637450 0.532897550 0.683418190 C17 C -0.196920260 0.415274480 0.585381550 C18 C -0.028179810 0.330476020 0.669226620 C19 C -0.018541190 0.409208950 0.700965800 C20 C 0.037802320 0.328702520 0.664991450 C21 C 0.092228990 0.241945300 0.626570080 C22 C 0.174534270 0.326988250 0.657027070 C23 C -0.233788710 0.532151060 0.454086250 C24 C -0.316093410 0.447115600 0.423641110 C25 C 0.058773130 0.669123570 1.111850650 C26 C 0.141073530 0.754167740 1.142302080 N1 N 0.150111200 0.743861310 1.076339130 N2 N 0.004569330 0.593479790 1.022487340 N3 N 0.176915540 0.401517190 0.687422640 N4 N 0.031366140 0.251128780 0.633555350 N5 N -0.150325320 0.565949380 0.524794350 N6 N -0.295863690 0.415567820 0.470943060 O1 O 0.232771430 0.328117740 0.654393160 O2 O 0.081905320 0.172230200 0.598577580 O3 O -0.241979520 0.566646660 0.418421160 O4 O -0.392854760 0.410772400 0.362619080 O5 O 0.042979600 0.668911010 1.162787340 O6 O 0.193842380 0.824811300 1.218606430 H1 H 0.114090460 0.627459140 0.783292930 H2 H 0.166715050 0.722819440 0.947618330 H3 H -0.099952160 0.447288790 0.848948780 H4 H 0.011123860 0.630703010 0.662003430 H5 H -0.141802040 0.363058450 0.688608850 H6 H 0.180587550 0.545547510 0.746223350 H7 H -0.255540020 0.355168750 0.563337600 H8 H -0.086084190 0.270008030 0.647534870 H9 H -0.096730610 0.621991210 0.544113220 H10 H -0.350778450 0.359496810 0.450121230 H11 H -0.022515900 0.194534290 0.613241370 H12 H 0.231542350 0.457042690 0.707257120 H13 H 0.204647000 0.800473410 1.097401330 H14 H -0.049399130 0.537969610 1.003403480 #END data_TH5_02502 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 18.4376 _cell_length_b 20.4635 _cell_length_c 7.0691 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.731836410 0.458550970 0.892040800 C2 C 0.920103530 0.370382550 0.637785140 C3 C 0.746342280 0.575404510 1.032415800 C4 C 0.763748630 0.641150950 1.000677810 C5 C 0.819216470 0.444905370 0.634814510 C6 C 0.783594930 0.662153740 0.819161710 C7 C 0.900256480 0.349377860 0.819296690 C8 C 0.786057780 0.617431810 0.669195580 C9 C 0.672529860 0.446942440 0.744719910 C10 C 0.839443700 0.376432760 0.908738450 C11 C 0.768566940 0.497420490 0.556105430 C12 C 0.768797900 0.552631960 0.701764670 C13 C 0.556846650 0.411886770 0.624494340 C14 C 0.748914300 0.531591480 0.883608100 C15 C 0.605254020 0.419061970 0.775886340 C16 C 0.799334430 0.423863980 0.816656050 C17 C 0.879158650 0.418463940 0.545515400 C18 C 0.644968840 0.461082020 0.412663690 C19 C 0.692412710 0.467980900 0.562873490 C20 C 0.576694240 0.432885110 0.442975940 C21 C 0.458378070 0.397740840 0.310561050 C22 C 0.436636920 0.374735920 0.509405380 C23 C 1.003311120 0.271567220 0.830836840 C24 C 1.025057050 0.294581640 0.632002330 C25 C 0.799835890 0.776064370 0.931352040 C26 C 0.778100610 0.753055460 1.130199190 N1 N 0.762032180 0.687312610 1.145672460 N2 N 0.800478430 0.727998000 0.794052630 N3 N 0.488392800 0.384115230 0.648166190 N4 N 0.526841810 0.424789930 0.296536210 N5 N 0.942547170 0.301444320 0.905782100 N6 N 0.980989840 0.342128920 0.554163640 O1 O 0.378335180 0.350224850 0.541132840 O2 O 0.418184360 0.392406020 0.176637270 O3 O 1.037190960 0.230259440 0.914841980 O4 O 1.077059010 0.272453800 0.550362580 O5 O 0.815225070 0.832266860 0.898432030 O6 O 0.775388530 0.790087020 1.262950350 H1 H 0.716405220 0.442218150 1.033181490 H2 H 0.731045080 0.559650730 1.173466670 H3 H 0.801490620 0.634194670 0.529224010 H4 H 0.824546210 0.359831120 1.049264510 H5 H 0.784002310 0.513749640 0.414964250 H6 H 0.589357160 0.402645450 0.915848910 H7 H 0.894985690 0.434378430 0.405014260 H8 H 0.659801030 0.477174720 0.271595260 H9 H 0.928880610 0.285780960 1.036873250 H10 H 0.995990540 0.356806140 0.423108550 H11 H 0.540406020 0.439723940 0.164661420 H12 H 0.473295500 0.368714660 0.778448210 H13 H 0.747809500 0.672869970 1.277533960 H14 H 0.814910890 0.743891220 0.663753680 #END data_TH5_02503 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 22.5784 _cell_length_b 22.5784 _cell_length_c 22.5784 _cell_angle_alpha 116.868 _cell_angle_beta 116.868 _cell_angle_gamma 116.868 _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 0.215502330 0.365433030 0.943829660 C2 C 0.134214740 0.238474970 1.028091270 C3 C 0.424560450 0.510919620 1.064279920 C4 C 0.508648980 0.531707620 1.098446510 C5 C 0.162949510 0.239466890 0.937941730 C6 C 0.483586660 0.443814230 1.057319240 C7 C 0.159272530 0.326364500 1.069215080 C8 C 0.374411330 0.335042600 0.981985520 C9 C 0.109504200 0.253542790 0.810068040 C10 C 0.186318860 0.370899780 1.044364610 C11 C 0.169118430 0.202766850 0.867715000 C12 C 0.291925830 0.315265540 0.948705820 C13 C -0.053443080 0.126040160 0.611340440 C14 C 0.317032600 0.403316990 0.989905550 C15 C 0.041255820 0.234284910 0.732113250 C16 C 0.188055460 0.327517320 0.979142160 C17 C 0.136173340 0.195022900 0.962069990 C18 C -0.008903880 0.058402600 0.649814170 C19 C 0.084393270 0.165488300 0.768865400 C20 C -0.078511090 0.038143650 0.570211960 C21 C -0.247635690 -0.097389900 0.363447070 C22 C -0.220177300 -0.001104500 0.408501370 C23 C 0.130800220 0.329436990 1.164042450 C24 C 0.103360600 0.233163760 1.119001560 C25 C 0.679941060 0.572055670 1.167304590 C26 C 0.707399180 0.668342720 1.212365360 N1 N 0.618375690 0.638578510 1.173240070 N2 N 0.569828090 0.468318470 1.093573120 N3 N -0.124994090 0.102079510 0.529029090 N4 N -0.173557170 -0.068190860 0.449357030 N5 N 0.156311640 0.366999280 1.134557010 N6 N 0.107761210 0.196738400 1.054886070 O1 O -0.278084040 -0.015231200 0.342701050 O2 O -0.328404950 -0.191724590 0.260113430 O3 O 0.129965790 0.369066960 1.221137270 O4 O 0.079679790 0.192596150 1.138583670 O5 O 0.750086560 0.586641950 1.194785280 O6 O 0.800425510 0.763153580 1.277397490 H1 H 0.234988050 0.433775220 0.975808810 H2 H 0.444841990 0.579548350 1.096613490 H3 H 0.355894390 0.267596680 0.950650920 H4 H 0.205587910 0.438934160 1.076617720 H5 H 0.149630530 0.134423960 0.835739100 H6 H 0.059911160 0.301739910 0.763036520 H7 H 0.116638000 0.126977690 0.930646320 H8 H -0.029060200 -0.010226100 0.617061680 H9 H 0.174211250 0.430456630 1.164845690 H10 H 0.089479630 0.133265740 1.025787970 H11 H -0.192736260 -0.132506660 0.418339800 H12 H -0.107976820 0.164704870 0.557412080 H13 H 0.637750860 0.702906840 1.203673350 H14 H 0.553003100 0.405701960 1.064597740 #END data_TH5_02504 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.3157 _cell_length_b 22.3923 _cell_length_c 10.3736 _cell_angle_alpha 90.0 _cell_angle_beta 133.4638 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.239914650 0.182299470 0.202272100 C2 C 0.511601030 0.225147550 0.749483020 C3 C 0.274724640 0.126059020 0.026754470 C4 C 0.315181980 0.075134800 0.011891710 C5 C 0.380912890 0.156615310 0.516867460 C6 C 0.360378460 0.029019010 0.136956140 C7 C 0.466403390 0.271263730 0.624422000 C8 C 0.365167800 0.033780080 0.277016760 C9 C 0.161882740 0.154966040 0.209083960 C10 C 0.377863920 0.259811340 0.444473100 C11 C 0.323561340 0.096952750 0.433732970 C12 C 0.325055070 0.084195930 0.290695150 C13 C -0.004148520 0.141678190 0.130174540 C14 C 0.279774940 0.130394500 0.165402540 C15 C 0.056969790 0.171438150 0.107421810 C16 C 0.335634940 0.202814420 0.391579440 C17 C 0.468307260 0.167528980 0.694732560 C18 C 0.147410680 0.079163870 0.357691410 C19 C 0.207161550 0.108768240 0.334379120 C20 C 0.041049080 0.095565400 0.255246750 C21 C -0.127977800 0.079705930 0.179748860 C22 C -0.177488700 0.130221980 0.042742130 C23 C 0.598984990 0.344067210 0.858351100 C24 C 0.648504030 0.293546800 0.995350400 C25 C 0.399019530 -0.030091690 -0.015396180 C26 C 0.349516150 0.020428600 -0.152391340 N1 N 0.312096520 0.068514990 -0.125240960 N2 N 0.399650000 -0.020817150 0.117026850 N3 N -0.110233550 0.156513110 0.031167410 N4 N -0.022677510 0.067187180 0.273456240 N5 N 0.512064080 0.327889440 0.684810520 N6 N 0.599612150 0.238557620 0.927072460 O1 O -0.268797090 0.145626320 -0.047962520 O2 O -0.178043440 0.053018020 0.203163140 O3 O 0.633984380 0.394266380 0.900342270 O4 O 0.724766830 0.301654180 1.151475780 O5 O 0.434733160 -0.074628090 -0.023672610 O6 O 0.343996520 0.017985280 -0.274793220 H1 H 0.204771930 0.218158880 0.105028930 H2 H 0.239897480 0.161502490 -0.070768920 H3 H 0.400319580 -0.002172290 0.373124020 H4 H 0.343480420 0.295825570 0.348733160 H5 H 0.358709400 0.061096510 0.530986710 H6 H 0.021217330 0.207073580 0.010238320 H7 H 0.503894950 0.132146110 0.792617790 H8 H 0.181634820 0.043407130 0.454149420 H9 H 0.480287220 0.361645420 0.596040380 H10 H 0.633117310 0.205707790 1.018921340 H11 H 0.008858710 0.033797770 0.363245150 H12 H -0.143970530 0.189727950 -0.059665660 H13 H 0.279707890 0.101454650 -0.216556670 H14 H 0.432525910 -0.054484240 0.206323900 #END data_TH5_02505 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 28.7502 _cell_length_b 28.7502 _cell_length_c 12.3596 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.162185010 0.366175870 0.493225060 C2 C -0.133738520 0.445888640 0.780580230 C3 C -0.096055160 0.359343830 0.350290000 C4 C -0.050590640 0.344995000 0.326739620 C5 C -0.127110630 0.376841210 0.671757520 C6 C -0.023294430 0.324139810 0.407231150 C7 C -0.161035880 0.466743370 0.700091790 C8 C -0.041433660 0.317612980 0.511357780 C9 C -0.183656630 0.321464730 0.537775490 C10 C -0.171368750 0.442376100 0.604893610 C11 C -0.111667620 0.327579270 0.642193180 C12 C -0.086338430 0.331879060 0.533909380 C13 C -0.240111330 0.260191920 0.555606490 C14 C -0.113684300 0.352771090 0.453271730 C15 C -0.225293720 0.301516460 0.506363320 C16 C -0.154456380 0.397733970 0.591122280 C17 C -0.116745090 0.400643540 0.765959580 C18 C -0.170676510 0.259786990 0.667437120 C19 C -0.156312070 0.300572510 0.618415600 C20 C -0.212817130 0.239338270 0.636103060 C21 C -0.269728390 0.175201730 0.658240990 C22 C -0.299628830 0.198046910 0.570063180 C23 C -0.169154060 0.538888690 0.808508100 C24 C -0.139246870 0.516044460 0.896677020 C25 C 0.043023480 0.315161160 0.280580350 C26 C 0.013122740 0.338010610 0.192407400 N1 N -0.031133970 0.350805710 0.224298390 N2 N 0.021742950 0.310407170 0.380221330 N3 N -0.281776480 0.238646450 0.526966870 N4 N -0.228904250 0.198250830 0.682903880 N5 N -0.177202230 0.511807760 0.718052720 N6 N -0.124327110 0.471407920 0.873973620 O1 O -0.336122790 0.181491690 0.540890750 O2 O -0.281307960 0.139609830 0.702516280 O3 O -0.184431210 0.577781230 0.818138780 O4 O -0.129602710 0.535906810 0.979757540 O5 O 0.082329420 0.302358400 0.263436720 O6 O 0.027518900 0.344248950 0.101806590 H1 H -0.183410410 0.382392930 0.430639230 H2 H -0.116895540 0.375450870 0.287397410 H3 H -0.020012580 0.301434000 0.573083930 H4 H -0.192529070 0.458838680 0.543086560 H5 H -0.090442820 0.311365160 0.704784230 H6 H -0.246682480 0.317377490 0.444131850 H7 H -0.095646020 0.384816980 0.828770820 H8 H -0.149808060 0.243362450 0.729833280 H9 H -0.196960110 0.527323670 0.660651760 H10 H -0.104657110 0.456804840 0.932815640 H11 H -0.209567500 0.182784390 0.741147210 H12 H -0.301862560 0.253301480 0.468961060 H13 H -0.050424880 0.365820920 0.165338320 H14 H 0.041873490 0.295297040 0.437507630 #END data_TH5_02506 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 23.057 _cell_length_b 15.3763 _cell_length_c 18.7806 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.150212980 0.987366370 0.589885270 C2 C 0.173097410 1.265040200 0.581126260 C3 C 0.239533380 0.893773390 0.626072490 C4 C 0.281599320 0.874537140 0.677565720 C5 C 0.159344850 1.130899360 0.644827770 C6 C 0.282348520 0.920105430 0.742207780 C7 C 0.172346200 1.219473490 0.516484350 C8 C 0.241033810 0.984959260 0.755423220 C9 C 0.094078810 0.976991610 0.632350480 C10 C 0.165037030 1.129005950 0.516219260 C11 C 0.151599440 1.071701500 0.709518990 C12 C 0.199670640 1.003532710 0.704308740 C13 C -0.002365610 0.926282150 0.658073120 C14 C 0.198919370 0.957880810 0.639550430 C15 C 0.045891500 0.929063670 0.612778660 C16 C 0.158593690 1.085249830 0.580069200 C17 C 0.166539000 1.220189530 0.645573500 C18 C 0.047387260 1.020254080 0.742125310 C19 C 0.094828190 1.022644820 0.697108390 C20 C -0.001618450 0.971854910 0.722712670 C21 C -0.100992040 0.921710160 0.752255680 C22 C -0.101811310 0.871789690 0.681444610 C23 C 0.186474020 1.355613730 0.447795420 C24 C 0.187302310 1.405530080 0.518609420 C25 C 0.367619140 0.836347200 0.784409540 C26 C 0.366801180 0.786433730 0.713594240 N1 N 0.323523300 0.810560090 0.666679380 N2 N 0.324975540 0.898832760 0.791899290 N3 N -0.052024500 0.878980850 0.640905920 N4 N -0.050577860 0.967265010 0.766121240 N5 N 0.179026300 1.266726130 0.453656460 N6 N 0.180476330 1.354995870 0.578875890 O1 O -0.143201950 0.829394240 0.662871810 O2 O -0.141695890 0.920891290 0.792681690 O3 O 0.191970100 1.391933770 0.391207960 O4 O 0.193495620 1.483435120 0.521019700 O5 O 0.403164640 0.821673690 0.830052470 O6 O 0.401668890 0.730181580 0.700235290 H1 H 0.149629770 0.951935660 0.539620550 H2 H 0.239332810 0.858113010 0.576208370 H3 H 0.241995480 1.019850920 0.805637280 H4 H 0.164520900 1.094350020 0.465886010 H5 H 0.152182820 1.107138260 0.759780820 H6 H 0.044869100 0.893551690 0.562858650 H7 H 0.167181260 1.256082280 0.695320180 H8 H 0.047521440 1.055299980 0.792281060 H9 H 0.178572170 1.234709070 0.406554890 H10 H 0.181111580 1.388787980 0.625135550 H11 H -0.050676620 0.999834760 0.812971430 H12 H -0.053204910 0.845740230 0.594395140 H13 H 0.323535770 0.777110290 0.620246550 H14 H 0.326066520 0.931187820 0.838830150 #END data_TH5_02507 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.9616 _cell_length_b 20.7929 _cell_length_c 21.484 _cell_angle_alpha 90.0 _cell_angle_beta 44.7618 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.184516310 0.434891210 0.387856210 C2 C 0.117751260 0.342613210 0.615298030 C3 C 0.324254830 0.444366650 0.246648390 C4 C 0.391169070 0.412735850 0.180587960 C5 C 0.162796070 0.340241200 0.471475130 C6 C 0.394415250 0.345423610 0.180195580 C7 C 0.114502380 0.409924670 0.615692580 C8 C 0.330751190 0.309672020 0.245864580 C9 C 0.136453940 0.402575120 0.379985730 C10 C 0.135589790 0.442451800 0.543368830 C11 C 0.190523480 0.310315250 0.387131250 C12 C 0.264937560 0.341276760 0.310820040 C13 C 0.051982880 0.396116980 0.366844440 C14 C 0.261685260 0.408710620 0.311212070 C15 C 0.092954640 0.433033440 0.373665110 C16 C 0.159543070 0.407674400 0.471869250 C17 C 0.142089520 0.307755310 0.542580340 C18 C 0.099443220 0.298340180 0.372889710 C19 C 0.139703590 0.335141020 0.379595910 C20 C 0.055224660 0.328805000 0.366458250 C21 C -0.031686480 0.318997950 0.352884200 C22 C -0.035239730 0.392735330 0.353310480 C23 C 0.067903270 0.415519310 0.763970190 C24 C 0.071468730 0.341781530 0.763534550 C25 C 0.528040210 0.346423470 0.045548030 C26 C 0.524485030 0.420161710 0.045982070 N1 N 0.455848580 0.446365580 0.113993970 N2 N 0.462137560 0.315972850 0.113234330 N3 N 0.007275540 0.424386920 0.360306770 N4 N 0.013553280 0.293993390 0.359562090 N5 N 0.089951870 0.442646120 0.689409770 N6 N 0.096239190 0.312254720 0.688649000 O1 O -0.072673840 0.420727730 0.347894500 O2 O -0.066150050 0.285559520 0.347097300 O3 O 0.047232080 0.447218780 0.825374260 O4 O 0.053776730 0.312048460 0.824570570 O5 O 0.584636400 0.317446640 -0.010208370 O6 O 0.578120570 0.452619310 -0.009407480 H1 H 0.181990580 0.487231270 0.388163740 H2 H 0.322337490 0.496492120 0.246349260 H3 H 0.333860970 0.257584150 0.244960000 H4 H 0.132869660 0.494569250 0.544335580 H5 H 0.193046650 0.257975270 0.386830440 H6 H 0.090056230 0.485110900 0.373903610 H7 H 0.144393770 0.255659090 0.542939540 H8 H 0.101563060 0.246203830 0.372531650 H9 H 0.087304530 0.491269310 0.690648060 H10 H 0.098289770 0.263662060 0.689313670 H11 H 0.015337010 0.245342730 0.359191730 H12 H 0.004370410 0.472952720 0.360505300 H13 H 0.454364620 0.495001330 0.113419260 H14 H 0.465341430 0.267391830 0.112085990 #END data_TH5_02508 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 16.2571 _cell_length_b 16.2571 _cell_length_c 16.2571 _cell_angle_alpha 91.8693 _cell_angle_beta 91.8693 _cell_angle_gamma 91.8693 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.299557510 0.014628360 0.672148190 C2 C 0.359445440 0.228910180 0.827868170 C3 C 0.419773230 -0.054345080 0.597111060 C4 C 0.495311510 -0.093118550 0.603786390 C5 C 0.354386290 0.082628530 0.799666070 C6 C 0.531652800 -0.105473340 0.681596150 C7 C 0.323101850 0.241265450 0.750060490 C8 C 0.492495150 -0.079065340 0.752811640 C9 C 0.245421110 -0.038383830 0.726094460 C10 C 0.302344890 0.173695530 0.696857390 C11 C 0.366814740 -0.008235750 0.816152470 C12 C 0.417955090 -0.040847530 0.745664210 C13 C 0.126610010 -0.119984150 0.761908580 C14 C 0.381547320 -0.028471940 0.667713820 C15 C 0.168347500 -0.072661280 0.704939620 C16 C 0.317978830 0.095006060 0.721716900 C17 C 0.375070080 0.148971540 0.852558490 C18 C 0.241062090 -0.097376620 0.860642190 C19 C 0.281826410 -0.050758720 0.804046300 C20 C 0.162948040 -0.132334470 0.839720240 C21 C 0.042186960 -0.217030970 0.880274250 C22 C 0.002378940 -0.203499240 0.795035970 C23 C 0.326598950 0.392627580 0.775496430 C24 C 0.366419450 0.379093270 0.860729930 C25 C 0.650631430 -0.172665530 0.619341770 C26 C 0.610823990 -0.159125370 0.534103960 N1 N 0.536434550 -0.120367250 0.534607080 N2 N 0.606833610 -0.144298980 0.685334750 N3 N 0.048822460 -0.155910780 0.743722480 N4 N 0.119213570 -0.179832470 0.894456590 N5 N 0.308676470 0.321838920 0.728057240 N6 N 0.379072090 0.297904770 0.878783800 O1 O -0.064785910 -0.232589340 0.774743330 O2 O 0.008192990 -0.257406350 0.930988620 O3 O 0.312162090 0.460520530 0.752031650 O4 O 0.385167450 0.435710700 0.908271430 O5 O 0.715637040 -0.205786040 0.627609350 O6 O 0.642668690 -0.180957440 0.471356440 H1 H 0.271298550 0.024236910 0.611646360 H2 H 0.392163420 -0.045081080 0.536583620 H3 H 0.521152020 -0.088925550 0.812749650 H4 H 0.274236900 0.183934020 0.636754600 H5 H 0.395073350 -0.017837810 0.876655810 H6 H 0.139670710 -0.063476360 0.644869350 H7 H 0.403224210 0.140081090 0.912922260 H8 H 0.268644260 -0.107311560 0.921041990 H9 H 0.282461680 0.331728670 0.672058030 H10 H 0.405353190 0.289949740 0.935157420 H11 H 0.144668350 -0.189295300 0.950882560 H12 H 0.021791250 -0.147527740 0.687771220 H13 H 0.510951410 -0.111862620 0.477993690 H14 H 0.633832930 -0.153647030 0.741098790 #END data_TH5_02509 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.8173 _cell_length_b 7.1741 _cell_length_c 42.9415 _cell_angle_alpha 90.0 _cell_angle_beta 103.439 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.034163560 0.488486670 0.084915620 C2 C -0.029562300 0.554252360 0.179607730 C3 C -0.135815710 0.625287680 0.037321800 C4 C -0.201763670 0.782869790 0.022943510 C5 C 0.033042230 0.670369670 0.133011470 C6 C -0.176846470 0.957979060 0.037538270 C7 C -0.054475280 0.379142330 0.165013840 C8 C -0.085958350 0.975688260 0.066527000 C9 C 0.172410920 0.549482600 0.089006640 C10 C -0.035392910 0.349963810 0.134206510 C11 C 0.080278250 0.812563480 0.111926820 C12 C -0.021309520 0.819438220 0.080554800 C13 C 0.390546910 0.526847940 0.085432210 C14 C -0.046269950 0.644013060 0.065933310 C15 C 0.268093040 0.450698360 0.079935740 C16 C 0.008081370 0.494944540 0.118390800 C17 C 0.014462850 0.700373830 0.163410590 C18 C 0.317958320 0.801086130 0.109143360 C19 C 0.197375140 0.724905620 0.103628900 C20 C 0.415467190 0.701950430 0.100028930 C21 C 0.641476110 0.686824260 0.097024300 C22 C 0.614178060 0.495003980 0.081035270 C23 C -0.120146120 0.251242910 0.212364430 C24 C -0.092865770 0.443076580 0.228350550 C25 C -0.335987550 1.109295410 -0.006086790 C26 C -0.363290540 0.917467210 -0.022073450 N1 N -0.292959280 0.771727670 -0.005879300 N2 N -0.244693510 1.110937700 0.022392850 N3 N 0.490383250 0.433146400 0.076758310 N4 N 0.538658490 0.772343370 0.105035490 N5 N -0.098146000 0.237805550 0.182005720 N6 N -0.049875630 0.577011890 0.210277180 O1 O 0.695641550 0.405400490 0.072847920 O2 O 0.745675760 0.757041930 0.102152340 O3 O -0.158120270 0.121965590 0.225546070 O4 O -0.108126750 0.473627890 0.254848950 O5 O -0.390842440 1.248226010 -0.017723620 O6 O -0.440901920 0.896575390 -0.047027710 H1 H 0.014789570 0.352324420 0.073567930 H2 H -0.155817110 0.490374040 0.025825470 H3 H -0.067388280 1.111879760 0.077627070 H4 H -0.054970910 0.213876370 0.123123480 H5 H 0.099650390 0.948720150 0.123276670 H6 H 0.249806120 0.315044700 0.068619770 H7 H 0.033465360 0.835392090 0.174923350 H8 H 0.338253640 0.936528650 0.120426760 H9 H -0.116545120 0.110582560 0.171775910 H10 H -0.032302650 0.702700310 0.221123700 H11 H 0.558098810 0.898643810 0.115551070 H12 H 0.473835290 0.306541720 0.066195950 H13 H -0.311997500 0.646190660 -0.016701190 H14 H -0.227735300 1.238308790 0.032647390 #END data_TH5_02510 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.0928 _cell_length_b 18.703 _cell_length_c 34.5727 _cell_angle_alpha 90.0 _cell_angle_beta 80.1424 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.176304570 0.438214830 0.616292950 C2 C 0.066842370 0.235977760 0.576865010 C3 C 0.335544320 0.436281600 0.658284550 C4 C 0.446348370 0.417705540 0.660794090 C5 C 0.197299560 0.333857210 0.573041600 C6 C 0.514576540 0.384724840 0.628907500 C7 C -0.001387870 0.268958810 0.608750410 C8 C 0.472071020 0.370283750 0.594478590 C9 C 0.192582890 0.483918650 0.579094580 C10 C 0.030211250 0.334835440 0.622797860 C11 C 0.302574490 0.377176210 0.557279800 C12 C 0.362615190 0.388792510 0.592251220 C13 C 0.170958760 0.585875350 0.538637400 C14 C 0.294264440 0.421834150 0.624195160 C15 C 0.147746510 0.550957460 0.574982940 C16 C 0.128947560 0.366897200 0.604985250 C17 C 0.166744820 0.268837940 0.558991680 C18 C 0.284262090 0.484960020 0.511175660 C19 C 0.260931050 0.450877490 0.547149740 C20 C 0.239180070 0.552893170 0.506750020 C21 C 0.220094370 0.656446140 0.463557200 C22 C 0.145357560 0.692575580 0.498488070 C23 C -0.139067260 0.169617300 0.614178260 C24 C -0.064317530 0.133484090 0.579250880 C25 C 0.674523790 0.378906100 0.665144990 C26 C 0.599779400 0.415030040 0.700076670 N1 N 0.492098740 0.431056510 0.694463240 N2 N 0.624265740 0.367167290 0.632695030 N3 N 0.127905050 0.653471940 0.532909490 N4 N 0.260056570 0.589579140 0.471138430 N5 N -0.100025480 0.234353950 0.625631030 N6 N 0.032140320 0.170468260 0.563862630 O1 O 0.104996390 0.751033480 0.495831230 O2 O 0.242013170 0.684809520 0.431801270 O3 O -0.225716990 0.143004010 0.630337410 O4 O -0.088683910 0.076763240 0.566314150 O5 O 0.770349690 0.362086910 0.666189000 O6 O 0.633329310 0.428300420 0.730225040 H1 H 0.123249780 0.463858890 0.641086750 H2 H 0.283429380 0.461795370 0.683136240 H3 H 0.525586600 0.344732980 0.569964080 H4 H -0.023205500 0.359914210 0.647499110 H5 H 0.355623020 0.351528030 0.532485970 H6 H 0.094835820 0.576958820 0.599481180 H7 H 0.218959230 0.242857140 0.534325110 H8 H 0.336971680 0.459897040 0.486305080 H9 H -0.150162370 0.257524510 0.648680600 H10 H 0.080551620 0.146003080 0.540862900 H11 H 0.309182220 0.566439210 0.447843970 H12 H 0.078489520 0.677963080 0.555667690 H13 H 0.443831380 0.454835820 0.717734490 H14 H 0.674542960 0.343321380 0.609912320 #END data_TH5_02511 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 11.7465 _cell_length_b 43.6534 _cell_length_c 15.9716 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.554796980 0.330485170 0.958156060 C2 C 0.423245200 0.324135330 0.707163260 C3 C 0.658834110 0.380864950 0.999880720 C4 C 0.653062080 0.412724040 1.009711870 C5 C 0.414987390 0.342194780 0.849321910 C6 C 0.551674720 0.428336350 0.991757850 C7 C 0.524629420 0.308522160 0.725117080 C8 C 0.455954780 0.412106060 0.963951530 C9 C 0.454767550 0.319757010 1.011895870 C10 C 0.571260890 0.309806880 0.805792480 C11 C 0.367157410 0.359378940 0.924927230 C12 C 0.462392430 0.380665270 0.954416970 C13 C 0.357303570 0.290117940 1.116691870 C14 C 0.563962390 0.365024670 0.972405080 C15 C 0.457149020 0.297256590 1.072828690 C16 C 0.516556350 0.326554030 0.867307880 C17 C 0.368380370 0.341049660 0.769865520 C18 C 0.254267020 0.328494500 1.036896890 C19 C 0.353195370 0.335396690 0.993907580 C20 C 0.255914390 0.305728540 1.098734380 C21 C 0.150710190 0.275910820 1.205920430 C22 C 0.261776780 0.258809320 1.225589980 C23 C 0.537873010 0.289170410 0.579427080 C24 C 0.426814570 0.306276560 0.559756990 C25 C 0.638782370 0.478235630 1.029348450 C26 C 0.749851080 0.461133170 1.049009950 N1 N 0.746173200 0.429788870 1.037197680 N2 N 0.549773270 0.460032250 1.002417040 N3 N 0.355029080 0.267642670 1.178693030 N4 N 0.158621950 0.297881980 1.143904260 N5 N 0.576310090 0.291980490 0.660839240 N6 N 0.379910210 0.322222980 0.626062150 O1 O 0.266597490 0.239064660 1.278394340 O2 O 0.063005750 0.270417370 1.242348050 O3 O 0.587598560 0.274358650 0.527112630 O4 O 0.384021790 0.305719540 0.491052510 O5 O 0.630490400 0.505657450 1.037010820 O6 O 0.834098140 0.474306670 1.073044830 H1 H 0.633632150 0.318344880 0.972115040 H2 H 0.737728020 0.368998730 1.013953390 H3 H 0.377881950 0.424411440 0.950223560 H4 H 0.649783470 0.297638250 0.819034940 H5 H 0.288322140 0.371518220 0.910962060 H6 H 0.535187180 0.285035740 1.087212280 H7 H 0.289932340 0.353051710 0.755312920 H8 H 0.175332040 0.340442020 1.023477270 H9 H 0.649574610 0.280585110 0.672864630 H10 H 0.306752880 0.333379310 0.612156450 H11 H 0.084761090 0.308959390 1.131634260 H12 H 0.427598300 0.256171600 1.192350970 H13 H 0.819984560 0.418831390 1.050397980 H14 H 0.477151450 0.471622960 0.989696700 #END data_TH5_02512 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.4597 _cell_length_b 18.1042 _cell_length_c 16.2881 _cell_angle_alpha 90.0 _cell_angle_beta 73.9521 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.286588870 0.623128230 0.282553620 C2 C 0.231473360 0.528135840 0.532701280 C3 C 0.475641070 0.707470610 0.225637290 C4 C 0.602335710 0.714261620 0.203329000 C5 C 0.330983320 0.533365320 0.382014220 C6 C 0.674263280 0.653486650 0.211215420 C7 C 0.159542930 0.588908520 0.524815230 C8 C 0.619571370 0.585858010 0.241420790 C9 C 0.270024430 0.557223460 0.228190250 C10 C 0.173684420 0.621993870 0.444883310 C11 C 0.419705450 0.510650710 0.297150280 C12 C 0.494465460 0.579638270 0.263298430 C13 C 0.189614440 0.488643950 0.129621860 C14 C 0.422408030 0.640522690 0.255396100 C15 C 0.194194510 0.553616100 0.175379030 C16 C 0.258925070 0.594248980 0.374114060 C17 C 0.317621850 0.500381130 0.460663870 C18 C 0.338112200 0.432000680 0.191166270 C19 C 0.342078510 0.496337290 0.236093040 C20 C 0.261534900 0.427867150 0.137512360 C21 C 0.182028010 0.354336620 0.036273460 C22 C 0.103238960 0.420914080 0.027632140 C23 C 0.053584070 0.586352070 0.679768900 C24 C 0.132389880 0.519781310 0.688409360 C25 C 0.863093210 0.726657220 0.157939280 C26 C 0.784298560 0.793235470 0.149306520 N1 N 0.660589740 0.780469380 0.173018830 N2 N 0.799923590 0.662740770 0.188297170 N3 N 0.114770630 0.482088350 0.075526420 N4 N 0.254088100 0.364353570 0.090814200 N5 N 0.074995940 0.614683010 0.598166100 N6 N 0.214327030 0.496954290 0.613441210 O1 O 0.036167660 0.419481240 -0.017923970 O2 O 0.180612590 0.297442500 -0.002094920 O3 O -0.021588060 0.611823890 0.740305390 O4 O 0.122883730 0.489796930 0.756145920 O5 O 0.972467750 0.730339480 0.139404540 O6 O 0.828025680 0.852388700 0.123587790 H1 H 0.230657530 0.670384390 0.276423120 H2 H 0.420789610 0.754855820 0.219290080 H3 H 0.676079560 0.539152240 0.247287440 H4 H 0.117546890 0.669016050 0.439473450 H5 H 0.475631690 0.463393960 0.303287390 H6 H 0.138149610 0.600348590 0.168817120 H7 H 0.372842010 0.453309720 0.467462440 H8 H 0.393414830 0.384636950 0.196821760 H9 H 0.022390510 0.658532100 0.593467720 H10 H 0.265615890 0.453034670 0.620132710 H11 H 0.305495240 0.320011520 0.095855470 H12 H 0.062294260 0.525521230 0.069180090 H13 H 0.609839900 0.824849100 0.166990980 H14 H 0.853058050 0.619343740 0.193649530 #END data_TH5_02513 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 13.0939 _cell_length_b 18.6938 _cell_length_c 10.6696 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.074522290 0.708223000 0.106722430 C2 C -0.191791410 0.630995890 0.300867370 C3 C 0.066788960 0.713371780 -0.136864890 C4 C 0.018697720 0.740830690 -0.243867830 C5 C -0.098546030 0.721827700 0.189490110 C6 C -0.064341660 0.787634740 -0.231534510 C7 C -0.108752000 0.584192640 0.288538730 C8 C -0.099378510 0.807027020 -0.112185770 C9 C 0.101470360 0.776542180 0.178164660 C10 C -0.020132870 0.606543920 0.226198750 C11 C -0.079160770 0.794843510 0.129549160 C12 C -0.051474710 0.779675750 -0.007073540 C13 C 0.207640380 0.859351370 0.291305450 C14 C 0.031716080 0.732788230 -0.019429190 C15 C 0.195630100 0.794191520 0.228085470 C16 C -0.015357290 0.674939410 0.177136330 C17 C -0.186301660 0.700201940 0.250872080 C18 C 0.029464750 0.887844620 0.252777850 C19 C 0.018280110 0.823430050 0.190524770 C20 C 0.124600100 0.906153350 0.303646900 C21 C 0.230152690 0.993704020 0.420832880 C22 C 0.321118800 0.942433270 0.407317260 C23 C -0.200972960 0.488379370 0.402792280 C24 C -0.291944300 0.539648910 0.416287980 C25 C -0.081666430 0.798098110 -0.462304130 C26 C 0.009294930 0.746821500 -0.475814620 N1 N 0.050982680 0.722983800 -0.364400410 N2 N -0.109876920 0.813648550 -0.340509930 N3 N 0.300870150 0.879736870 0.343361390 N4 N 0.140007370 0.970398100 0.367272710 N5 N -0.117555170 0.515843890 0.339711060 N6 N -0.278410060 0.606509950 0.363603080 O1 O 0.404231410 0.956304310 0.449837660 O2 O 0.237485300 1.050294430 0.474593520 O3 O -0.202788620 0.428385370 0.444603780 O4 O -0.369555190 0.522366200 0.469329270 O5 O -0.125093600 0.822840400 -0.552207210 O6 O 0.041644470 0.728837530 -0.576973840 H1 H 0.139090680 0.671828660 0.097135420 H2 H 0.131012690 0.677179150 -0.147445230 H3 H -0.163720710 0.843294000 -0.103672740 H4 H 0.043717730 0.569893790 0.217164400 H5 H -0.143733030 0.831234000 0.139142000 H6 H 0.260401560 0.758342620 0.219052660 H7 H -0.251011990 0.736015610 0.260934220 H8 H -0.034329060 0.924454950 0.262853820 H9 H -0.058205090 0.481445950 0.331550110 H10 H -0.338994000 0.639707290 0.373238930 H11 H 0.080746790 1.004745700 0.376929560 H12 H 0.361538460 0.846485700 0.335207210 H13 H 0.110852280 0.689229600 -0.374794510 H14 H -0.169930410 0.847498260 -0.333093140 #END data_TH5_02514 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 23.2638 _cell_length_b 9.4078 _cell_length_c 16.0332 _cell_angle_alpha 90.0 _cell_angle_beta 122.6843 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.210133890 0.649851360 0.187420670 C2 C 0.147641560 0.425343980 -0.082733550 C3 C 0.123387140 0.827348100 0.184891710 C4 C 0.058890470 0.848602100 0.170112480 C5 C 0.146666310 0.463568430 0.064840160 C6 C 0.014015360 0.733707970 0.144749910 C7 C 0.192518170 0.540233560 -0.057370250 C8 C 0.033589110 0.597440980 0.134137070 C9 C 0.239342560 0.532073670 0.265456370 C10 C 0.214508060 0.617069950 0.029746920 C11 C 0.127082890 0.437214120 0.140480740 C12 C 0.097337750 0.577407810 0.148854260 C13 C 0.321746990 0.414063070 0.417126350 C14 C 0.142294520 0.692509120 0.174264650 C15 C 0.302634820 0.531023920 0.353331820 C16 C 0.191622720 0.578667920 0.090248310 C17 C 0.124707020 0.387163290 -0.021006470 C18 C 0.212842620 0.301110330 0.302577100 C19 C 0.194387530 0.416968830 0.240046700 C20 C 0.276874410 0.299164510 0.391761380 C21 C 0.359710410 0.172153700 0.546915260 C22 C 0.408867370 0.298017910 0.574699800 C23 C 0.195635800 0.506189650 -0.208288820 C24 C 0.146469570 0.380339010 -0.236078470 C25 C -0.074063850 0.889236240 0.139253650 C26 C -0.024906870 1.015100350 0.167029640 N1 N 0.037293700 0.982298760 0.179874710 N2 N -0.049636190 0.759734490 0.130742240 N3 N 0.384924160 0.407620310 0.506566800 N4 N 0.298000110 0.185042060 0.457429010 N5 N 0.214023260 0.574471200 -0.120948450 N6 N 0.127096170 0.351907110 -0.170076150 O1 O 0.464434230 0.300262790 0.650838000 O2 O 0.374319260 0.069552050 0.599913880 O3 O 0.216526160 0.542281760 -0.259522380 O4 O 0.126391560 0.311592660 -0.310470210 O5 O -0.130033350 0.903296560 0.125885810 O6 O -0.039924530 1.134025460 0.176793060 H1 H 0.245028290 0.739187990 0.207140680 H2 H 0.157742370 0.917006340 0.204509150 H3 H -0.001533630 0.509221090 0.114482740 H4 H 0.249250060 0.705833970 0.048699200 H5 H 0.092188950 0.347875080 0.120754540 H6 H 0.337750710 0.619425310 0.373665450 H7 H 0.089974180 0.298045000 -0.041318550 H8 H 0.178486140 0.211622520 0.283639190 H9 H 0.246438940 0.657179490 -0.103606970 H10 H 0.094693590 0.268690610 -0.189369260 H11 H 0.266141320 0.101291270 0.440120050 H12 H 0.417876620 0.489806220 0.525885490 H13 H 0.069142790 1.066306610 0.198147600 H14 H -0.082596040 0.677803380 0.112396260 #END data_TH5_02515 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 15.2191 _cell_length_b 11.0824 _cell_length_c 20.2835 _cell_angle_alpha 90.0 _cell_angle_beta 70.4008 _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 0.776263180 0.709663240 0.005496170 C2 C 0.916054630 1.017232650 -0.113636020 C3 C 0.743132400 0.713353230 0.139981340 C4 C 0.699377350 0.771099410 0.204100870 C5 C 0.780299110 0.917356270 -0.036133900 C6 C 0.646507120 0.875686090 0.206710770 C7 C 0.968924330 0.912646170 -0.116248320 C8 C 0.637339080 0.922637880 0.145203770 C9 C 0.694475520 0.689280800 -0.020965420 C10 C 0.926960230 0.809888390 -0.078476320 C11 C 0.678416250 0.903224320 0.010325580 C12 C 0.680759050 0.865079780 0.082141690 C13 C 0.593055940 0.578722760 -0.068076020 C14 C 0.733723290 0.760302660 0.079527300 C15 C 0.670632850 0.582170720 -0.045624600 C16 C 0.833264690 0.812581520 -0.038749450 C17 C 0.821162810 1.019174850 -0.073250200 C18 C 0.564843600 0.791452910 -0.040409860 C19 C 0.641511290 0.794057430 -0.018353410 C20 C 0.540189330 0.683310410 -0.065470970 C21 C 0.433169240 0.574242930 -0.113901140 C22 C 0.491084360 0.459672700 -0.116757230 C23 C 1.111328830 1.010693660 -0.196271120 C24 C 1.053413410 1.125269370 -0.193404310 C25 C 0.608653040 0.891730340 0.335237750 C26 C 0.666576590 0.777165000 0.332377770 N1 N 0.706623660 0.727572670 0.266565870 N2 N 0.604208210 0.930172340 0.271621870 N3 N 0.566000090 0.473143050 -0.093383680 N4 N 0.463591720 0.675746480 -0.088339760 N5 N 1.063081070 0.914753350 -0.157095510 N6 N 0.960663770 1.117347670 -0.152040140 O1 O 0.472062190 0.364851840 -0.137999070 O2 O 0.365888210 0.574866270 -0.132751780 O3 O 1.193210050 1.005507030 -0.230463170 O4 O 1.087046090 1.215543500 -0.225200850 O5 O 0.569957260 0.944037820 0.389445400 O6 O 0.676146990 0.734030780 0.384201670 H1 H 0.817375030 0.628340350 0.003464970 H2 H 0.783899180 0.632439180 0.138534690 H3 H 0.596255500 1.003649710 0.147797910 H4 H 0.968513360 0.729388590 -0.080853690 H5 H 0.637310280 0.984551360 0.012352870 H6 H 0.711090790 0.500698900 -0.047858120 H7 H 0.780860160 1.100595690 -0.071587710 H8 H 0.523453330 0.871906530 -0.038611090 H9 H 1.102157150 0.839887310 -0.159497280 H10 H 0.923382480 1.193535540 -0.150664260 H11 H 0.424740180 0.750537800 -0.086767680 H12 H 0.603509190 0.396885660 -0.095582070 H13 H 0.744587280 0.652128810 0.265505400 H14 H 0.565804150 1.005771050 0.274332860 #END data_TH5_02516 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 33.5917 _cell_length_b 33.5917 _cell_length_c 13.8314 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.467619220 0.465508380 0.238465790 C2 C 0.375110440 0.486727150 0.029295610 C3 C 0.452255710 0.482785390 0.418069970 C4 C 0.428279750 0.476149280 0.499390100 C5 C 0.405218570 0.448645910 0.157140960 C6 C 0.396899640 0.448703980 0.494831030 C7 C 0.406490780 0.514171620 0.033851530 C8 C 0.389461950 0.427867080 0.408946440 C9 C 0.481537920 0.423342420 0.214292590 C10 C 0.437393290 0.508720110 0.100599890 C11 C 0.409543360 0.414715090 0.230027040 C12 C 0.413269570 0.434598970 0.329025810 C13 C 0.528041160 0.371186530 0.176276590 C14 C 0.444706900 0.462093290 0.333593740 C15 C 0.520284250 0.411209740 0.197727660 C16 C 0.436655190 0.476140450 0.161706940 C17 C 0.374598730 0.453800770 0.091481420 C18 C 0.457492000 0.356291510 0.188593970 C19 C 0.450101030 0.395847570 0.209721580 C20 C 0.496661120 0.343741660 0.171710670 C21 C 0.543126750 0.288695990 0.132322720 C22 C 0.577502050 0.318760970 0.137321060 C23 C 0.376928960 0.554704910 -0.097731200 C24 C 0.342550630 0.524642150 -0.102716100 C25 C 0.378490820 0.461917020 0.665508270 C26 C 0.412864560 0.491984630 0.670500050 N1 N 0.434596560 0.496211510 0.586291250 N2 N 0.373808610 0.443046870 0.577459800 N3 N 0.566534920 0.357393760 0.158982140 N4 N 0.505746810 0.304229230 0.150133660 N5 N 0.405786370 0.546488510 -0.029379240 N6 N 0.345000320 0.493323110 -0.038210650 O1 O 0.611626120 0.309096170 0.123224740 O2 O 0.548613240 0.253982670 0.114079330 O3 O 0.378427340 0.583421050 -0.150084820 O4 O 0.315405050 0.528314750 -0.159214250 O5 O 0.357181900 0.455396820 0.733985360 O6 O 0.420191160 0.510517910 0.743132970 H1 H 0.492019390 0.486849260 0.242008170 H2 H 0.476472530 0.504094810 0.422363230 H3 H 0.365094390 0.406687010 0.406180630 H4 H 0.461545670 0.530141310 0.103539940 H5 H 0.385141990 0.393375750 0.226478430 H6 H 0.544790080 0.432215110 0.201087160 H7 H 0.350168810 0.432730070 0.087362340 H8 H 0.433414460 0.334806350 0.184883030 H9 H 0.428248800 0.566557990 -0.026938170 H10 H 0.322139540 0.473756740 -0.042343740 H11 H 0.483394930 0.284064360 0.146589120 H12 H 0.589503530 0.376867730 0.162020210 H13 H 0.457144590 0.516128390 0.590678040 H14 H 0.351038360 0.423322280 0.575266770 #END data_TH5_02517 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.9966 _cell_length_b 13.4165 _cell_length_c 17.6186 _cell_angle_alpha 90.0 _cell_angle_beta 83.2719 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.561381000 0.288140560 0.263627150 C2 C 0.871487250 0.126556040 0.214470590 C3 C 0.376387680 0.185044630 0.281718110 C4 C 0.312902140 0.110888260 0.322747220 C5 C 0.714162700 0.184674930 0.300255610 C6 C 0.355448590 0.062227900 0.383616160 C7 C 0.828944190 0.175218540 0.153602290 C8 C 0.461526190 0.087670830 0.403518040 C9 C 0.585774310 0.359344630 0.327373420 C10 C 0.728300110 0.228901580 0.166362490 C11 C 0.640123900 0.198083840 0.376277800 C12 C 0.523627500 0.160943430 0.362719330 C13 C 0.596657200 0.516230060 0.392183780 C14 C 0.481003160 0.209693140 0.301741370 C15 C 0.569891640 0.461454630 0.329066490 C16 C 0.671541080 0.233423470 0.239277060 C17 C 0.813434170 0.131525190 0.288165770 C18 C 0.655039760 0.364087270 0.450863260 C19 C 0.628401720 0.310597270 0.388351460 C20 C 0.639210890 0.467571660 0.453050300 C21 C 0.652407770 0.627004260 0.522707030 C22 C 0.605795830 0.680307920 0.456029070 C23 C 0.989133970 0.117606420 0.062330650 C24 C 1.035733620 0.064290110 0.129009070 C25 C 0.184179090 -0.041916430 0.408102410 C26 C 0.137575040 0.011383670 0.341418840 N1 N 0.207007530 0.083188140 0.304932060 N2 N 0.289425940 -0.011075070 0.422842540 N3 N 0.582261810 0.619262350 0.396770370 N4 N 0.664698840 0.525003920 0.514676670 N5 N 0.889465060 0.168282360 0.081249990 N6 N 0.971881830 0.074024010 0.199161040 O1 O 0.590994800 0.769304600 0.455816090 O2 O 0.676420580 0.671590620 0.578049710 O3 O 1.036712290 0.115078530 -0.001930860 O4 O 1.122127790 0.017332860 0.120297640 O5 O 0.132048410 -0.106183040 0.444777930 O6 O 0.046621640 -0.008483760 0.322532750 H1 H 0.528301000 0.325977890 0.216296280 H2 H 0.342676830 0.222260540 0.234697150 H3 H 0.493687820 0.049546080 0.450732540 H4 H 0.696089990 0.266301000 0.118848050 H5 H 0.673211390 0.160244550 0.423604940 H6 H 0.537000340 0.499844070 0.282247170 H7 H 0.847095270 0.093590550 0.334890270 H8 H 0.688032570 0.327142690 0.498278140 H9 H 0.859787040 0.203042280 0.036728170 H10 H 1.003642180 0.038495890 0.242549050 H11 H 0.695495040 0.490905760 0.559061470 H12 H 0.551612220 0.655441240 0.353243160 H13 H 0.175176190 0.117661970 0.261108150 H14 H 0.319035960 -0.046872080 0.466935140 #END data_TH5_02518 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.2319 _cell_length_b 20.0392 _cell_length_c 36.2389 _cell_angle_alpha 90.0 _cell_angle_beta 82.6776 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.084586730 0.717549700 0.624412040 C2 C 0.010031790 0.509423940 0.616071920 C3 C -0.061801760 0.798439430 0.649853770 C4 C -0.136212130 0.815940760 0.679302310 C5 C 0.046754530 0.606731130 0.650883060 C6 C -0.147646530 0.778189210 0.712136300 C7 C 0.021469460 0.547174010 0.583237870 C8 C -0.084684810 0.722895820 0.715555620 C9 C 0.180977000 0.716237960 0.643594840 C10 C 0.045713650 0.615152820 0.584341080 C11 C 0.063424970 0.647681420 0.685178210 C12 C -0.011441870 0.705970310 0.686354830 C13 C 0.353933660 0.741325230 0.652582140 C14 C 0.000014550 0.743790920 0.653461790 C15 C 0.272438920 0.747554320 0.631631920 C16 C 0.058210490 0.644549970 0.617989840 C17 C 0.022828020 0.539610970 0.650044880 C18 C 0.249563710 0.672006860 0.697331290 C19 C 0.169523730 0.678416110 0.676487540 C20 C 0.342502440 0.703570140 0.685414640 C21 C 0.520240690 0.727668590 0.696217320 C22 C 0.532764230 0.769025690 0.660250030 C23 C -0.015826140 0.448634510 0.545817080 C24 C -0.028365110 0.407281540 0.581786480 C25 C -0.288621800 0.850781010 0.740304470 C26 C -0.276101160 0.892133150 0.704334910 N1 N -0.200504640 0.870530720 0.677112000 N2 N -0.222656290 0.797400470 0.740715660 N3 N 0.447721620 0.771860050 0.641777430 N4 N 0.425578630 0.698720530 0.705378200 N5 N 0.008047380 0.515094490 0.550070200 N6 N -0.014100010 0.441966190 0.613673540 O1 O 0.611599890 0.796945540 0.649080560 O2 O 0.588636680 0.721143330 0.715015860 O3 O -0.026215610 0.424426550 0.516028510 O4 O -0.049213440 0.348623460 0.581965770 O5 O -0.351842100 0.864261830 0.766268170 O6 O -0.328897000 0.940061950 0.700329540 H1 H 0.093478740 0.746902730 0.598880730 H2 H -0.053575110 0.827996630 0.624556070 H3 H -0.094165300 0.694003930 0.741091230 H4 H 0.054394990 0.643927690 0.558763750 H5 H 0.054532090 0.618323910 0.710707920 H6 H 0.282084230 0.776896570 0.606257170 H7 H 0.013809210 0.509938760 0.675301610 H8 H 0.241511210 0.642895000 0.722788190 H9 H 0.016068480 0.541710430 0.526129140 H10 H -0.022605600 0.414062460 0.637154440 H11 H 0.418468880 0.671625520 0.729148000 H12 H 0.457125250 0.799286600 0.618125860 H13 H -0.193160800 0.898264670 0.653570490 H14 H -0.231819790 0.770616510 0.764596860 #END data_TH5_02519 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 33.5169 _cell_length_b 7.4749 _cell_length_c 11.885 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.620267690 0.764054410 0.195586190 C2 C 0.549881190 0.682394380 0.494213710 C3 C 0.696009320 0.828395950 0.221971570 C4 C 0.732902270 0.769359600 0.263164730 C5 C 0.596919330 0.584259480 0.354369590 C6 C 0.735831160 0.603073500 0.317070430 C7 C 0.546950980 0.848677100 0.440307070 C8 C 0.701870020 0.495652750 0.329842360 C9 C 0.607907680 0.608038830 0.120094540 C10 C 0.569202030 0.882503820 0.342787560 C11 C 0.625687770 0.456306250 0.295351260 C12 C 0.665574710 0.554948820 0.288940950 C13 C 0.584662730 0.461941720 -0.047903280 C14 C 0.662640700 0.721533900 0.234935790 C15 C 0.594920010 0.618762180 0.009851440 C16 C 0.593984640 0.750844170 0.300366830 C17 C 0.575064910 0.549755460 0.450658500 C18 C 0.600776330 0.286020750 0.117720220 C19 C 0.610840370 0.441451860 0.174098540 C20 C 0.587588820 0.295656880 0.006003860 C21 C 0.563770220 0.137281330 -0.164643090 C22 C 0.560563440 0.319439890 -0.223694720 C23 C 0.498320810 0.957601660 0.581919280 C24 C 0.501533550 0.775448710 0.640978690 C25 C 0.808390050 0.644613170 0.348721140 C26 C 0.805180880 0.826779640 0.289677450 N1 N 0.767450030 0.871813140 0.252324880 N2 N 0.773123780 0.549696340 0.356749310 N3 N 0.571406060 0.465241250 -0.159078840 N4 N 0.577072890 0.143123050 -0.054650900 N5 N 0.521530220 0.976688710 0.486572230 N6 N 0.527203680 0.654571780 0.590990960 O1 O 0.549333070 0.333199210 -0.319817690 O2 O 0.555218250 -0.000719000 -0.211575820 O3 O 0.476956490 1.075170980 0.616845220 O4 O 0.482849720 0.741269010 0.725116140 O5 O 0.839627520 0.589180210 0.385351950 O6 O 0.833743870 0.923124570 0.277126960 H1 H 0.617989230 0.893354140 0.153671580 H2 H 0.694065690 0.957337170 0.180369380 H3 H 0.704460880 0.367152480 0.371702950 H4 H 0.566718050 1.011679080 0.301704470 H5 H 0.627963890 0.327010430 0.337271630 H6 H 0.592547850 0.746813170 -0.032652260 H7 H 0.577115050 0.421482480 0.493030280 H8 H 0.602933860 0.156626470 0.158677490 H9 H 0.519101610 1.097412980 0.448566980 H10 H 0.529009700 0.535142740 0.630845750 H11 H 0.579033660 0.022074690 -0.016838580 H12 H 0.569136090 0.584355100 -0.199117960 H13 H 0.765799530 0.992223520 0.213599970 H14 H 0.775704780 0.429937250 0.395866850 #END data_TH5_02520 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.2045 _cell_length_b 12.7583 _cell_length_c 13.6688 _cell_angle_alpha 90.0 _cell_angle_beta 68.8649 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.110967360 0.836089910 0.207036800 C2 C 0.118309450 0.567176500 0.389669030 C3 C 0.056049360 0.976753570 0.298219000 C4 C 0.040639000 1.049315350 0.379993500 C5 C 0.130825370 0.748515080 0.340413560 C6 C 0.059697560 1.062328280 0.453255770 C7 C 0.099252290 0.554161760 0.316405110 C8 C 0.094185550 1.002790870 0.444822040 C9 C 0.155338220 0.871052390 0.156901210 C10 C 0.096014550 0.639079090 0.254865730 C11 C 0.146239420 0.860171680 0.342624710 C12 C 0.109192840 0.931347510 0.363874240 C13 C 0.217339190 0.921333440 0.018190820 C14 C 0.090100300 0.918312630 0.290478320 C15 C 0.176545100 0.889474640 0.051499260 C16 C 0.111732910 0.735477710 0.267018940 C17 C 0.134150440 0.665121980 0.401472000 C18 C 0.214683600 0.915503000 0.198095760 C19 C 0.174431960 0.884085270 0.230295090 C20 C 0.236398810 0.934339430 0.091451130 C21 C 0.301197620 0.986787760 -0.048095950 C22 C 0.280319050 0.972536590 -0.128349940 C23 C 0.085467170 0.366625520 0.363731490 C24 C 0.106340490 0.380885170 0.443997240 C25 C 0.009598510 1.197949410 0.548973180 C26 C -0.011281310 1.183688090 0.468721890 N1 N 0.006409420 1.110180840 0.391404110 N2 N 0.043327800 1.135387710 0.533324340 N3 N 0.240098330 0.940940180 -0.087088430 N4 N 0.277020090 0.966130810 0.054827610 N5 N 0.083932260 0.455356180 0.307293610 N6 N 0.120851650 0.480564940 0.449208880 O1 O 0.298003890 0.987996640 -0.220846480 O2 O 0.336274190 1.014138400 -0.073729790 O3 O 0.071460200 0.283502730 0.351272130 O4 O 0.109719180 0.309646210 0.498418470 O5 O -0.002772660 1.259612220 0.620499880 O6 O -0.041050720 1.233461550 0.473394470 H1 H 0.096148320 0.825968680 0.150069710 H2 H 0.041069070 0.967285530 0.241916030 H3 H 0.108710400 1.013466280 0.501948180 H4 H 0.081203320 0.628169670 0.198380990 H5 H 0.161058200 0.870284600 0.399593410 H6 H 0.162076200 0.879637950 -0.005851200 H7 H 0.148846880 0.674359930 0.458410580 H8 H 0.229723290 0.925800840 0.254168470 H9 H 0.070089360 0.444756780 0.254710030 H10 H 0.134529730 0.488765470 0.502443850 H11 H 0.291194030 0.975861100 0.106811990 H12 H 0.226746440 0.931873610 -0.140912850 H13 H -0.007685010 1.101640610 0.339101410 H14 H 0.056761370 1.145651310 0.586825050 #END data_TH5_02521 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 12.9675 _cell_length_b 59.8425 _cell_length_c 20.7173 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.707196170 0.682075130 0.621185350 C2 C 0.486440090 0.678891110 0.466245180 C3 C 0.901108410 0.677602920 0.591444870 C4 C 0.985829100 0.685638490 0.556462050 C5 C 0.616094420 0.697910000 0.528509650 C6 C 0.975158530 0.704540860 0.517058290 C7 C 0.497107180 0.659989090 0.505649630 C8 C 0.879755590 0.715427000 0.512594620 C9 C 0.673991310 0.702874210 0.658638380 C10 C 0.567829610 0.660108900 0.556785960 C11 C 0.687446690 0.717058000 0.548259760 C12 C 0.796537540 0.707384000 0.547283280 C13 C 0.624971140 0.724715550 0.751156060 C14 C 0.807227980 0.688447710 0.586759280 C15 C 0.655027200 0.704250070 0.724209190 C16 C 0.626782810 0.678973640 0.567984450 C17 C 0.546481950 0.697933730 0.477934830 C18 C 0.633663600 0.742073770 0.645361220 C19 C 0.663297520 0.721810680 0.619163250 C20 C 0.614293350 0.743617580 0.711752240 C21 C 0.563277250 0.767016050 0.805272950 C22 C 0.574970700 0.746309480 0.848437790 C23 C 0.363944080 0.639501800 0.443321390 C24 C 0.352265260 0.660207760 0.400151050 C25 C 1.158749540 0.702525760 0.483969290 C26 C 1.170436480 0.681817850 0.527130660 N1 N 1.082143710 0.675334960 0.559448110 N2 N 1.061473530 0.711951170 0.483116730 N3 N 0.604917380 0.727016490 0.816938800 N4 N 0.584229100 0.763632370 0.740607070 N5 N 0.435812240 0.641417090 0.492260510 N6 N 0.415142010 0.678033470 0.415932420 O1 O 0.558981970 0.746973160 0.905811160 O2 O 0.537564550 0.784931330 0.826687080 O3 O 0.313604950 0.622790550 0.434796820 O4 O 0.292205670 0.660746270 0.355655320 O5 O 1.229891200 0.709943680 0.453089010 O6 O 1.251312270 0.671981870 0.532204570 H1 H 0.715490550 0.667377040 0.651824350 H2 H 0.910191490 0.662957910 0.621809860 H3 H 0.872317910 0.730046150 0.481951480 H4 H 0.575492290 0.645388770 0.587001030 H5 H 0.679145930 0.731755310 0.517618300 H6 H 0.663067320 0.689718280 0.755138200 H7 H 0.537623410 0.712478830 0.447145970 H8 H 0.625170700 0.756806370 0.615284070 H9 H 0.442654030 0.627641900 0.520305500 H10 H 0.406584070 0.691557440 0.387063900 H11 H 0.576198290 0.777427120 0.712766310 H12 H 0.612295790 0.713510940 0.846006240 H13 H 1.091029180 0.661664210 0.587694500 H14 H 1.054952310 0.725581920 0.454459450 #END data_TH5_02522 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.3111 _cell_length_b 9.9432 _cell_length_c 42.9279 _cell_angle_alpha 90.0 _cell_angle_beta 72.9306 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.732286530 0.227307200 0.642665010 C2 C 0.776776510 -0.197558670 0.657619240 C3 C 0.797405760 0.311691770 0.582850210 C4 C 0.757939570 0.306339730 0.553303350 C5 C 0.631338970 -0.004665880 0.645413110 C6 C 0.627506990 0.222893180 0.550226690 C7 C 0.907205750 -0.114113480 0.660697080 C8 C 0.536407960 0.144708560 0.576693290 C9 C 0.561900220 0.262544430 0.666733090 C10 C 0.899218750 0.024955150 0.656083410 C11 C 0.490893400 0.072869750 0.636971190 C12 C 0.576194900 0.150592820 0.605766310 C13 C 0.365290150 0.383156620 0.710082950 C14 C 0.706861020 0.234192300 0.608848720 C15 C 0.529652220 0.364068890 0.689762200 C16 C 0.762005700 0.078930060 0.648495730 C17 C 0.638216240 -0.142026270 0.649925100 C18 C 0.268655470 0.197082310 0.683608590 C19 C 0.431231990 0.178944100 0.663651850 C20 C 0.234859380 0.299705050 0.707008060 C21 C 0.026093380 0.420131830 0.751544950 C22 C 0.168975860 0.511546340 0.754914140 C23 C 1.063207260 -0.309035730 0.673430180 C24 C 0.920332630 -0.400449510 0.670055530 C25 C 0.674087130 0.293325290 0.492824650 C26 C 0.816979950 0.384729630 0.496194270 N1 N 0.845243340 0.382353950 0.526346830 N2 N 0.592580150 0.220705260 0.520386550 N3 N 0.325947360 0.483963160 0.733688350 N4 N 0.073284590 0.322301310 0.727732610 N5 N 1.042618910 -0.173673580 0.668378250 N6 N 0.789953430 -0.335316630 0.662418930 O1 O 0.144861260 0.600993130 0.774769470 O2 O -0.117062140 0.433435700 0.768589330 O3 O 1.184557820 -0.353084520 0.680036920 O4 O 0.922660020 -0.520659080 0.673846750 O5 O 0.636398060 0.285947090 0.467776660 O6 O 0.898351690 0.453493410 0.473952590 H1 H 0.833707940 0.292190560 0.645057950 H2 H 0.898606370 0.376623890 0.584976550 H3 H 0.435677590 0.080442830 0.574055480 H4 H 1.000858050 0.088661550 0.658521130 H5 H 0.389477850 0.007977890 0.634579040 H6 H 0.629715490 0.429225220 0.692342090 H7 H 0.537915340 -0.207511030 0.647600200 H8 H 0.166783810 0.133035650 0.681428160 H9 H 1.137764470 -0.114690840 0.670683090 H10 H 0.696728990 -0.396851630 0.660275950 H11 H -0.022208100 0.262842400 0.725798460 H12 H 0.418835880 0.545019660 0.736197790 H13 H 0.939788990 0.443076440 0.528198860 H14 H 0.498734480 0.160921570 0.517795850 #END data_TH5_02523 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.3957 _cell_length_b 27.4038 _cell_length_c 16.0639 _cell_angle_alpha 90.0 _cell_angle_beta 71.3147 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.047430320 0.575200610 0.763929950 C2 C -0.384272370 0.589194130 1.016835670 C3 C 0.010084000 0.504440940 0.662594600 C4 C -0.101087010 0.482564310 0.616820230 C5 C -0.269491040 0.599063820 0.859788290 C6 C -0.276110600 0.503345710 0.619576330 C7 C -0.209248750 0.568414480 1.014080840 C8 C -0.340148710 0.546024500 0.668111740 C9 C 0.067770410 0.627261620 0.727932120 C10 C -0.063687170 0.562979200 0.933511840 C11 C -0.276489640 0.613661220 0.769031950 C12 C -0.229535620 0.567376360 0.713099270 C13 C 0.229269790 0.701153590 0.664457520 C14 C -0.054193820 0.546557920 0.710336710 C15 C 0.235357460 0.653501920 0.695084090 C16 C -0.094152500 0.578245530 0.857027990 C17 C -0.413924220 0.604562170 0.939024940 C18 C -0.114869170 0.695088600 0.700607480 C19 C -0.107570180 0.648081550 0.730696010 C20 C 0.054246300 0.721936490 0.667218990 C21 C 0.212524830 0.799072090 0.601911540 C22 C 0.404254750 0.776305930 0.598889410 C23 C -0.319357110 0.557278390 1.175836320 C24 C -0.511097640 0.580037870 1.178853380 C25 C -0.332665100 0.438346760 0.523332110 C26 C -0.140940440 0.415579400 0.520318740 N1 N -0.042980480 0.440096440 0.567723660 N2 N -0.382026380 0.480352090 0.573063540 N3 N 0.393930870 0.729183870 0.630709920 N4 N 0.054882740 0.769444080 0.636062520 N5 N -0.186004830 0.553641040 1.093085320 N6 N -0.525042630 0.593897900 1.098422800 O1 O 0.552925420 0.798264920 0.570612700 O2 O 0.201467840 0.839994330 0.576138300 O3 O -0.288391280 0.543614520 1.241425840 O4 O -0.639884120 0.585330040 1.246954870 O5 O -0.432459910 0.420574710 0.484812870 O6 O -0.081011390 0.378836220 0.479296290 H1 H 0.183523150 0.559042100 0.761789090 H2 H 0.145358470 0.488060190 0.660028340 H3 H -0.475852600 0.561815980 0.669815800 H4 H 0.071268980 0.546846460 0.932102530 H5 H -0.412587080 0.629819650 0.771179900 H6 H 0.371589200 0.637753760 0.692654190 H7 H -0.549939120 0.620604610 0.941881800 H8 H -0.249613070 0.711517110 0.702454300 H9 H -0.060371320 0.538572170 1.092135530 H10 H -0.652195560 0.608837110 1.101450100 H11 H -0.070434890 0.784941010 0.637631870 H12 H 0.521390880 0.714666760 0.628301230 H13 H 0.083085930 0.424661110 0.565124420 H14 H -0.508729630 0.494933220 0.574435770 #END data_TH5_02524 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 17.9487 _cell_length_b 36.6214 _cell_length_c 11.1757 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.171449600 0.626397180 0.051281740 C2 C 0.311359340 0.530914730 0.047547480 C3 C 0.034274150 0.618743210 -0.019945250 C4 C -0.034696710 0.601515370 -0.003711750 C5 C 0.214704970 0.568196850 0.133015940 C6 C -0.044025620 0.576022030 0.088649200 C7 C 0.320690530 0.556408240 -0.044810670 C8 C 0.015607060 0.567729090 0.164870660 C9 C 0.185581940 0.642596290 0.175281010 C10 C 0.276627610 0.587978880 -0.047988020 C11 C 0.154185360 0.579216010 0.222215420 C12 C 0.083489880 0.584857670 0.148213380 C13 C 0.216497500 0.688730860 0.320223170 C14 C 0.092835180 0.610397630 0.055686970 C15 C 0.205572010 0.678216230 0.200951740 C16 C 0.224051630 0.593736070 0.040489350 C17 C 0.257956300 0.536964370 0.136830480 C18 C 0.186913050 0.627202990 0.385768320 C19 C 0.176238960 0.617056650 0.267809330 C20 C 0.207173900 0.663237240 0.412583790 C21 C 0.238595590 0.709598910 0.566308190 C22 C 0.248811810 0.737525740 0.465130740 C23 C 0.420768700 0.519175490 -0.137218200 C24 C 0.410541910 0.491246280 -0.036048200 C25 C -0.175912940 0.565665140 0.031722050 C26 C -0.165691640 0.593589970 -0.069461840 N1 N -0.095521530 0.608928300 -0.077408600 N2 N -0.113592930 0.559543800 0.101505370 N3 N 0.236676470 0.724275230 0.351006300 N4 N 0.218618000 0.674889780 0.529922340 N5 N 0.374474890 0.549280330 -0.131741970 N6 N 0.356403810 0.499897620 0.047173640 O1 O 0.266229060 0.768804550 0.484640900 O2 O 0.247488640 0.717613230 0.670110840 O3 O 0.466174780 0.514935680 -0.215689510 O4 O 0.447421180 0.463735780 -0.030240020 O5 O -0.234438960 0.550250740 0.048524640 O6 O -0.215699720 0.601438030 -0.136967020 H1 H 0.178705500 0.646219850 -0.020535680 H2 H 0.040908060 0.638437830 -0.091713710 H3 H 0.007798330 0.547953180 0.236092150 H4 H 0.284294510 0.607541240 -0.119879370 H5 H 0.146934180 0.559391810 0.294029540 H6 H 0.212931890 0.698163620 0.130121280 H7 H 0.251180680 0.517058370 0.207935640 H8 H 0.179839000 0.607680380 0.457932200 H9 H 0.381855110 0.567444110 -0.198999080 H10 H 0.350302690 0.481240640 0.113302230 H11 H 0.212086560 0.656786430 0.597579880 H12 H 0.243619800 0.742990230 0.285268990 H13 H -0.089626870 0.627274970 -0.144510950 H14 H -0.121175100 0.541074520 0.167804650 #END data_TH5_02525 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 25.7079 _cell_length_b 12.1986 _cell_length_c 23.0015 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.837388380 0.138467410 0.408043060 C2 C 0.767700520 0.025338710 0.248773780 C3 C 0.858239740 -0.007582930 0.487172600 C4 C 0.885345140 -0.103103960 0.502242140 C5 C 0.840873760 0.050652060 0.312552100 C6 C 0.917809830 -0.154251880 0.461476260 C7 C 0.735236090 0.076489480 0.289537990 C8 C 0.923201760 -0.109934270 0.405597850 C9 C 0.881371750 0.212776310 0.386902380 C10 C 0.755867510 0.114877050 0.342120770 C11 C 0.897470850 0.043807220 0.332596350 C12 C 0.896306380 -0.015636980 0.391086810 C13 C 0.932992080 0.376772770 0.380300570 C14 C 0.863783840 0.035604610 0.431926760 C15 C 0.890729430 0.319655080 0.404015700 C16 C 0.808350530 0.101892940 0.353390710 C17 C 0.820831940 0.012521780 0.260547190 C18 C 0.955689020 0.217312730 0.322437480 C19 C 0.913894230 0.161537790 0.346061090 C20 C 0.965454720 0.325628490 0.339531820 C21 C 1.020185860 0.492271750 0.330823980 C22 C 0.984623320 0.548299400 0.375482840 C23 C 0.658292880 0.052812720 0.225698480 C24 C 0.693855940 -0.003230810 0.181044510 C25 C 0.941541820 -0.299641990 0.532042480 C26 C 0.905974720 -0.243616130 0.576698410 N1 N 0.881137320 -0.150037800 0.557310360 N2 N 0.944025100 -0.249119760 0.478341330 N3 N 0.944157580 0.484606560 0.396047410 N4 N 1.007041350 0.385533540 0.317070480 N5 N 0.682627830 0.087490540 0.276011860 N6 N 0.745516460 -0.011586530 0.197043960 O1 O 0.991768350 0.641458240 0.391291450 O2 O 1.056963520 0.538746660 0.309434830 O3 O 0.612348900 0.065386070 0.217133030 O4 O 0.677539500 -0.037360940 0.135279900 O5 O 0.965505930 -0.382023600 0.543376090 O6 O 0.900302370 -0.279326780 0.625234640 H1 H 0.812143960 0.178239660 0.439740240 H2 H 0.833209060 0.031374710 0.519054090 H3 H 0.948431230 -0.150168330 0.374364560 H4 H 0.730399040 0.154353290 0.373383730 H5 H 0.922712090 0.004034610 0.300896110 H6 H 0.865837270 0.360001610 0.435544990 H7 H 0.845626400 -0.027187170 0.228695800 H8 H 0.981055620 0.178476920 0.290847060 H9 H 0.658700570 0.124265080 0.305025800 H10 H 0.768476340 -0.048695140 0.167185560 H11 H 1.030827260 0.349686260 0.287588570 H12 H 0.921054820 0.522629510 0.425441090 H13 H 0.857830120 -0.114030830 0.587212130 H14 H 0.967610280 -0.286977600 0.449369240 #END data_TH5_02526 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 41.7909 _cell_length_b 40.7092 _cell_length_c 7.2806 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.841012840 0.385828430 0.523296620 C2 C 0.778835470 0.422504740 0.947833420 C3 C 0.900436310 0.404945460 0.528689350 C4 C 0.929458590 0.406237640 0.624799490 C5 C 0.820257930 0.386554120 0.837307520 C6 C 0.931902530 0.391993540 0.799532250 C7 C 0.776390530 0.436748090 0.773101360 C8 C 0.905326530 0.376443320 0.878339650 C9 C 0.834016680 0.348972340 0.522640340 C10 C 0.796052860 0.425757170 0.629830970 C11 C 0.845535460 0.359466810 0.846678350 C12 C 0.876773210 0.375281010 0.782536000 C13 C 0.820287800 0.296326600 0.394980300 C14 C 0.874325050 0.389550290 0.607485810 C15 C 0.825989040 0.329995500 0.371974700 C16 C 0.817809180 0.400823720 0.662260580 C17 C 0.800944840 0.397254450 0.979485060 C18 C 0.830875790 0.301492950 0.721620580 C19 C 0.836463810 0.334702520 0.697690000 C20 C 0.822729450 0.282082740 0.569713690 C21 C 0.808696190 0.227150180 0.446300900 C22 C 0.806020340 0.242753940 0.254889060 C23 C 0.733573430 0.474467100 0.878841490 C24 C 0.736253820 0.458865930 1.070260750 C25 C 0.988844680 0.408536590 0.825579490 C26 C 0.986166670 0.424142750 0.634172460 N1 N 0.956499230 0.421453400 0.551705030 N2 N 0.961233470 0.393861240 0.890187200 N3 N 0.812123560 0.276091640 0.247756070 N4 N 0.816852220 0.248499450 0.586242520 N5 N 0.754068030 0.461796190 0.747818060 N6 N 0.758802160 0.434202990 1.086292910 O1 O 0.799061580 0.226851770 0.120753840 O2 O 0.803972300 0.198247470 0.471626800 O3 O 0.714822570 0.496257080 0.846202630 O4 O 0.719738970 0.467660860 1.197103990 O5 O 1.013421730 0.409155300 0.912647300 O6 O 1.008511640 0.437766480 0.561779820 H1 H 0.839111640 0.396904390 0.387430160 H2 H 0.898798500 0.416047840 0.393504270 H3 H 0.907472240 0.365494420 1.013681850 H4 H 0.793970130 0.436949500 0.495080180 H5 H 0.847434620 0.348392290 0.982549380 H6 H 0.824035720 0.340779510 0.236123310 H7 H 0.802645570 0.386393100 1.115255570 H8 H 0.832702210 0.290224510 0.856295780 H9 H 0.752027360 0.472318590 0.622367870 H10 H 0.760294630 0.424155640 1.213206520 H11 H 0.818525920 0.237864220 0.711574600 H12 H 0.810266990 0.286029250 0.120730440 H13 H 0.955098450 0.431854580 0.425650690 H14 H 0.963363850 0.383687000 1.016483690 #END data_TH5_02527 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 34.9032 _cell_length_b 34.9032 _cell_length_c 11.3297 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.247187540 0.623326710 0.036969890 C2 C 0.153608070 0.599976080 -0.199905790 C3 C 0.315981870 0.624080690 -0.051650180 C4 C 0.341546650 0.640346130 -0.132784000 C5 C 0.201684920 0.641452140 -0.117361820 C6 C 0.329374950 0.670067850 -0.207074700 C7 C 0.165778480 0.570254840 -0.125613310 C8 C 0.291625540 0.683554350 -0.200311800 C9 C 0.233410800 0.658587770 0.104810090 C10 C 0.196118540 0.576277760 -0.046773700 C11 C 0.224660700 0.678332980 -0.100521580 C12 C 0.266581270 0.667338000 -0.119987080 C13 C 0.218682250 0.697297540 0.274508370 C14 C 0.278775200 0.637563080 -0.045560430 C15 C 0.232196310 0.662916210 0.226089080 C16 C 0.213878020 0.611676950 -0.042936940 C17 C 0.171763820 0.635752900 -0.195438070 C18 C 0.207836380 0.722388760 0.077433680 C19 C 0.221215680 0.688362880 0.030385600 C20 C 0.206508010 0.727018300 0.200218980 C21 C 0.190760830 0.768311500 0.371660370 C22 C 0.204095880 0.735753140 0.453041250 C23 C 0.116785530 0.526113450 -0.207202810 C24 C 0.103455430 0.558671280 -0.288596220 C25 C 0.393505550 0.674319630 -0.300484380 C26 C 0.406838250 0.641758510 -0.219108160 N1 N 0.379347250 0.627825750 -0.142542900 N2 N 0.355769060 0.685400250 -0.286455730 N3 N 0.216862300 0.703148320 0.396113270 N4 N 0.193277590 0.760721350 0.252203260 N5 N 0.146895250 0.535136560 -0.133039910 N6 N 0.123317310 0.592711490 -0.276946890 O1 O 0.203386610 0.738655470 0.559196880 O2 O 0.178948490 0.798340780 0.410016440 O3 O 0.101865570 0.494911790 -0.208440490 O4 O 0.077433040 0.554593080 -0.357655020 O5 O 0.414668750 0.689046060 -0.371512450 O6 O 0.439108330 0.629354370 -0.222347020 H1 H 0.256650920 0.600215580 0.094736340 H2 H 0.325693360 0.601086470 0.005460140 H3 H 0.282492420 0.706574270 -0.258223920 H4 H 0.205319120 0.553078770 0.010353570 H5 H 0.215194990 0.701442350 -0.158291080 H6 H 0.241552750 0.640087130 0.284378840 H7 H 0.162119760 0.658570010 -0.253325890 H8 H 0.198343870 0.745573720 0.020706780 H9 H 0.155364630 0.513400050 -0.079933410 H10 H 0.114211520 0.613899900 -0.331144980 H11 H 0.184390350 0.782440890 0.199681750 H12 H 0.225553460 0.681941260 0.450885360 H13 H 0.388551300 0.606377080 -0.089485530 H14 H 0.347395760 0.706880570 -0.340684620 #END data_TH5_02528 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 19.3135 _cell_length_b 38.618 _cell_length_c 14.1279 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.321107200 0.566052840 0.263627750 C2 C 0.306933050 0.641297880 0.487641390 C3 C 0.430198390 0.568160940 0.155618750 C4 C 0.502469770 0.566150400 0.148854110 C5 C 0.351826180 0.588797410 0.419612520 C6 C 0.542410020 0.560549850 0.230277390 C7 C 0.266991050 0.646898030 0.406220690 C8 C 0.510120890 0.556955040 0.318550570 C9 C 0.303615280 0.532032470 0.313500950 C10 C 0.269618220 0.623231740 0.331125300 C11 C 0.395024820 0.555688130 0.414319950 C12 C 0.438764290 0.558975290 0.324590830 C13 C 0.244796360 0.477973550 0.339744980 C14 C 0.398751780 0.564585260 0.243020060 C15 C 0.254483890 0.508032540 0.285794190 C16 C 0.311813320 0.594408050 0.338043590 C17 C 0.349544610 0.612024990 0.494056570 C18 C 0.334399240 0.496827020 0.448729920 C19 C 0.343625800 0.526422200 0.395073660 C20 C 0.284732740 0.472373910 0.421171670 C21 C 0.225979210 0.416388060 0.452027730 C22 C 0.182228870 0.422522840 0.362830150 C23 C 0.218834680 0.701272850 0.472541910 C24 C 0.262595030 0.695139710 0.561732790 C25 C 0.651190870 0.561911520 0.137027710 C26 C 0.607438070 0.568049490 0.047832740 N1 N 0.536764560 0.569581260 0.062521790 N2 N 0.614134620 0.558732860 0.220249500 N3 N 0.195992880 0.452961620 0.314970410 N4 N 0.273353950 0.442114990 0.472708300 N5 N 0.225341820 0.676361670 0.402888500 N6 N 0.302709980 0.665511910 0.560614580 O1 O 0.138954750 0.402071490 0.336813480 O2 O 0.219162430 0.390823040 0.500312580 O3 O 0.181502050 0.726167090 0.464382710 O4 O 0.261726960 0.714926370 0.627875930 O5 O 0.713548160 0.560037080 0.134078700 O6 O 0.633343710 0.571292370 -0.029426580 H1 H 0.290049450 0.570408110 0.200316750 H2 H 0.399757490 0.572502470 0.092154360 H3 H 0.541516690 0.552627570 0.381146810 H4 H 0.238493760 0.627809380 0.268408900 H5 H 0.426080160 0.551335060 0.477634280 H6 H 0.223297750 0.512118430 0.222881420 H7 H 0.380255120 0.607930980 0.557401110 H8 H 0.365042810 0.492243770 0.511884460 H9 H 0.196199040 0.680752270 0.344544040 H10 H 0.331258690 0.661815450 0.619860400 H11 H 0.301805550 0.437712120 0.531680230 H12 H 0.166759770 0.456648310 0.256346880 H13 H 0.508610430 0.573641280 0.003100950 H14 H 0.643664910 0.554700180 0.278422870 #END data_TH5_02529 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 44.9029 _cell_length_b 34.0024 _cell_length_c 7.6969 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.760108820 0.639739200 0.737709220 C2 C 0.795363510 0.525520120 0.864036160 C3 C 0.706703090 0.642727130 0.606933860 C4 C 0.676340180 0.634449970 0.627651060 C5 C 0.763955520 0.581323630 0.921665710 C6 C 0.666154160 0.616404340 0.780240280 C7 C 0.805550410 0.543565870 0.711451390 C8 C 0.686320440 0.606615920 0.912269070 C9 C 0.766741290 0.663871400 0.900741730 C10 C 0.794816450 0.580744300 0.664062410 C11 C 0.741257680 0.606341440 1.020108690 C12 C 0.716249780 0.614887950 0.890751330 C13 C 0.785454820 0.718162540 1.068753310 C14 C 0.726454130 0.632966940 0.737887770 C15 C 0.781111720 0.699810950 0.907731170 C16 C 0.774160240 0.599401680 0.768803000 C17 C 0.774432050 0.544633400 0.969400550 C18 C 0.760732380 0.663699740 1.213068750 C19 C 0.756537880 0.645792610 1.053608330 C20 C 0.775270780 0.700115970 1.221343790 C21 C 0.794080220 0.755234740 1.401663090 C22 C 0.805237350 0.775003320 1.234507350 C23 C 0.838407090 0.486892790 0.644926400 C24 C 0.827245540 0.467122480 0.812071030 C25 C 0.614022310 0.617077710 0.673729480 C26 C 0.625181100 0.636843170 0.506568000 N1 N 0.655496650 0.643668190 0.499713830 N2 N 0.635764840 0.608710760 0.795297810 N3 N 0.799798980 0.754384140 1.083080950 N4 N 0.780071960 0.719424380 1.378672300 N5 N 0.826376830 0.523482170 0.610560940 N6 N 0.806645460 0.488526650 0.906145580 O1 O 0.817853580 0.806352630 1.236329890 O2 O 0.797396640 0.770117900 1.542740400 O3 O 0.856425500 0.471373840 0.550849700 O4 O 0.835962120 0.435130370 0.857236070 O5 O 0.588049870 0.609467570 0.696356030 O6 O 0.608505910 0.645696700 0.389918490 H1 H 0.768029930 0.653770490 0.619060750 H2 H 0.714357400 0.656704410 0.488308100 H3 H 0.678204590 0.592652870 1.029879110 H4 H 0.802846160 0.594455990 0.545676550 H5 H 0.733338150 0.592307810 1.138755310 H6 H 0.789081490 0.714031020 0.790382100 H7 H 0.766691970 0.530407430 1.087257610 H8 H 0.752935390 0.649979330 1.331963500 H9 H 0.833941940 0.536145110 0.499997630 H10 H 0.799495990 0.475125590 1.015949650 H11 H 0.772840560 0.706753270 1.489975210 H12 H 0.807279300 0.767774680 0.974004100 H13 H 0.662520800 0.656703990 0.388781720 H14 H 0.628076840 0.595688110 0.904752090 #END data_TH5_02530 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 37.1099 _cell_length_b 10.9559 _cell_length_c 17.3253 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.180547250 0.554123470 0.353952770 C2 C 0.081919320 0.723948450 0.279206410 C3 C 0.220983780 0.675428440 0.449777650 C4 C 0.224225420 0.731887810 0.522015530 C5 C 0.117892160 0.616616090 0.372654490 C6 C 0.195068170 0.731636550 0.573457040 C7 C 0.111075680 0.724196440 0.227763830 C8 C 0.162638530 0.674929160 0.552713540 C9 C 0.168532700 0.425505620 0.376475600 C10 C 0.143822070 0.670203240 0.249111570 C11 C 0.126585080 0.553658930 0.449155680 C12 C 0.159669770 0.619424920 0.481302040 C13 C 0.169118830 0.205962930 0.377683720 C14 C 0.188879970 0.619674480 0.429768200 C15 C 0.183404080 0.316791110 0.351352130 C16 C 0.147101560 0.616866990 0.321119780 C17 C 0.085477210 0.669704750 0.352052120 C18 C 0.125057270 0.316286070 0.454280950 C19 C 0.139321830 0.425253070 0.428007980 C20 C 0.139960110 0.205710490 0.429120750 C21 C 0.139202300 -0.020597250 0.432780420 C22 C 0.171143610 -0.020320730 0.376431170 C23 C 0.075357460 0.834820740 0.129024610 C24 C 0.043418380 0.834559080 0.185381400 C25 C 0.230133410 0.847323980 0.670941780 C26 C 0.262073090 0.847607570 0.614586980 N1 N 0.255970660 0.789388190 0.545047460 N2 N 0.199489080 0.788903810 0.644696310 N3 N 0.183095030 0.093837230 0.354175650 N4 N 0.126609260 0.093348460 0.453814680 N5 N 0.106331970 0.779189470 0.155906140 N6 N 0.049851280 0.778699640 0.255554430 O1 O 0.184709530 -0.113648380 0.353453630 O2 O 0.126161890 -0.114154350 0.456758410 O3 O 0.073337550 0.880589560 0.065788030 O4 O 0.014790660 0.880122920 0.169101100 O5 O 0.231878490 0.895009840 0.733647680 O6 O 0.290427120 0.895540600 0.630338420 H1 H 0.203218470 0.554318690 0.313951670 H2 H 0.243717760 0.676135990 0.410381870 H3 H 0.140230500 0.675253910 0.592958910 H4 H 0.166226910 0.670893470 0.208859890 H5 H 0.103912170 0.553467660 0.489152380 H6 H 0.205978970 0.315975820 0.311539500 H7 H 0.062740450 0.670002600 0.391442690 H8 H 0.102487650 0.315080260 0.494103310 H9 H 0.127148130 0.780073810 0.118138230 H10 H 0.028558790 0.779233550 0.292086470 H11 H 0.105557940 0.091710760 0.490969770 H12 H 0.204153840 0.092564420 0.317034390 H13 H 0.277258650 0.790329630 0.508506430 H14 H 0.178668040 0.789470840 0.682454550 #END data_TH5_02531 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.3301 _cell_length_b 25.6747 _cell_length_c 11.977 _cell_angle_alpha 90.0 _cell_angle_beta 126.6746 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.091885430 0.333791810 0.570582770 C2 C 0.461862170 0.314949570 0.795904010 C3 C -0.000961070 0.419118170 0.427880740 C4 C -0.021975300 0.451338550 0.320612570 C5 C 0.265917870 0.314104760 0.585335520 C6 C 0.019610640 0.437185790 0.244567090 C7 C 0.420277400 0.329100370 0.871950660 C8 C 0.082257180 0.390798790 0.275713040 C9 C 0.043402100 0.281665550 0.495457590 C10 C 0.300642020 0.335765440 0.803873810 C11 C 0.168850760 0.307598850 0.429845710 C12 C 0.102610320 0.359227180 0.381753480 C13 C -0.069521570 0.202859800 0.422216940 C14 C 0.060947150 0.373405020 0.457934540 C15 C -0.033378100 0.249674650 0.497172590 C16 C 0.224257860 0.328282400 0.661518800 C17 C 0.383857010 0.307447240 0.651698180 C18 C 0.049845160 0.221351140 0.345015850 C19 C 0.085066270 0.267485950 0.419278420 C20 C -0.027930040 0.188704960 0.346179380 C21 C -0.142391460 0.106815510 0.267113840 C22 C -0.187949900 0.122320650 0.350413830 C23 C 0.620305640 0.330622150 1.092565570 C24 C 0.665861780 0.315124960 1.009256470 C25 C -0.063887600 0.516863500 0.099487480 C26 C -0.109435340 0.532369310 0.182799980 N1 N -0.083864700 0.497824230 0.286082310 N2 N -0.003305660 0.470409160 0.138773210 N3 N -0.146763380 0.169208510 0.420435860 N4 N -0.066190640 0.141787570 0.273144010 N5 N 0.500992590 0.336156700 1.015206170 N6 N 0.581547070 0.308740220 0.867895890 O1 O -0.255006880 0.095243140 0.353968010 O2 O -0.171509200 0.066825280 0.201250570 O3 O 0.684741070 0.337420820 1.216867410 O4 O 0.768251990 0.309018780 1.064148130 O5 O -0.080182480 0.543590540 0.006401620 O6 O -0.163667460 0.572017480 0.159134330 H1 H 0.059551830 0.344795880 0.629716630 H2 H -0.033538050 0.430431830 0.486113250 H3 H 0.114068870 0.380202760 0.216215260 H4 H 0.269354000 0.346725360 0.863711650 H5 H 0.201193060 0.296594420 0.370721400 H6 H -0.066094550 0.260269330 0.555697240 H7 H 0.416951220 0.296494430 0.593800590 H8 H 0.081523130 0.210030730 0.285819380 H9 H 0.472259010 0.346378710 1.071515980 H10 H 0.612872870 0.298528530 0.814370760 H11 H -0.036909300 0.131044730 0.217744060 H12 H -0.177539810 0.178906110 0.474868720 H13 H -0.114429770 0.508564990 0.340101350 H14 H 0.026177890 0.460707210 0.082950910 #END data_TH5_02532 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 11.5016 _cell_length_b 12.1005 _cell_length_c 25.1968 _cell_angle_alpha 90.0 _cell_angle_beta 68.9364 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.318248930 0.712734650 0.374754990 C2 C 0.381962820 0.614507890 0.526266900 C3 C 0.323988560 0.558971470 0.301623050 C4 C 0.274037100 0.459708320 0.290647970 C5 C 0.253319790 0.630176680 0.469562480 C6 C 0.175745520 0.408288640 0.333836760 C7 C 0.480252710 0.665930540 0.483079700 C8 C 0.127305360 0.456076430 0.388046100 C9 C 0.202167820 0.785470540 0.397717110 C10 C 0.464631070 0.699591160 0.432849930 C11 C 0.136339750 0.617571560 0.454685790 C12 C 0.177158880 0.554055150 0.398513180 C13 C 0.075055340 0.946977800 0.405674930 C14 C 0.275626460 0.605568930 0.355245990 C15 C 0.188301240 0.891251050 0.380064540 C16 C 0.351788150 0.681689880 0.426296550 C17 C 0.267943230 0.596691880 0.519272100 C18 C -0.008378770 0.788365470 0.466490620 C19 C 0.103699440 0.733959960 0.440985560 C20 C -0.023233440 0.895562140 0.448866320 C21 C -0.158861100 1.059626290 0.459085760 C22 C -0.051188390 1.115951450 0.411772860 C23 C 0.617447300 0.652208330 0.539513800 C24 C 0.509776900 0.595866820 0.586822220 C25 C 0.169532370 0.255514820 0.269276440 C26 C 0.277213760 0.311838700 0.221966080 N1 N 0.319335370 0.409245780 0.237366110 N2 N 0.128932910 0.309637430 0.321028630 N3 N 0.056168320 1.053666260 0.389485100 N4 N -0.134230170 0.954067710 0.473154860 N5 N 0.592034490 0.681989860 0.491854930 N6 N 0.401630620 0.582386280 0.575516330 O1 O -0.060402070 1.208174840 0.395434950 O2 O -0.257784560 1.104916940 0.482157420 O3 O 0.717005840 0.669010990 0.543963300 O4 O 0.519637010 0.565717550 0.630682590 O5 O 0.124070860 0.169966700 0.261479990 O6 O 0.321474190 0.273210250 0.174755190 H1 H 0.394678790 0.752718350 0.341173690 H2 H 0.400067020 0.598106430 0.267892370 H3 H 0.051212100 0.415599100 0.421181260 H4 H 0.541312270 0.739322250 0.399678780 H5 H 0.059915330 0.577587920 0.488269800 H6 H 0.263802860 0.931796220 0.346666100 H7 H 0.192446360 0.556816990 0.552966510 H8 H -0.085049080 0.749308210 0.499962590 H9 H 0.663861920 0.719024600 0.461044400 H10 H 0.331503090 0.545145050 0.607077750 H11 H -0.206052040 0.918007670 0.504395410 H12 H 0.126307300 1.091869110 0.358350600 H13 H 0.390317460 0.445402190 0.205752150 H14 H 0.057946540 0.271536010 0.351788220 #END data_TH5_02533 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 26.1437 _cell_length_b 11.5714 _cell_length_c 24.2262 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.410158050 0.287496910 0.569127160 C2 C 0.397464900 0.088884950 0.419483040 C3 C 0.414349190 0.511372070 0.559784530 C4 C 0.390587920 0.613093310 0.541694000 C5 C 0.362253660 0.209654850 0.490807420 C6 C 0.342564840 0.608068000 0.516067490 C7 C 0.445487290 0.093906120 0.445109960 C8 C 0.318253610 0.501316200 0.508503210 C9 C 0.368872600 0.235028550 0.606117200 C10 C 0.451792190 0.157320710 0.493912340 C11 C 0.321281080 0.278195220 0.521699300 C12 C 0.341977090 0.401341530 0.526480050 C13 C 0.333124630 0.149009750 0.687863990 C14 C 0.390086530 0.406376190 0.552153880 C15 C 0.375164300 0.194899210 0.659459040 C16 C 0.410363070 0.214687610 0.516480050 C17 C 0.355694750 0.147270630 0.442631080 C18 C 0.279070040 0.184830880 0.608178480 C19 C 0.320762890 0.229989890 0.580443870 C20 C 0.285102390 0.143976600 0.662236630 C21 C 0.246005940 0.055088630 0.745300990 C22 C 0.298612650 0.060598420 0.773373940 C23 C 0.484027510 -0.030368010 0.372795860 C24 C 0.431421240 -0.035859900 0.344719380 C25 C 0.340841210 0.820909080 0.504071370 C26 C 0.393450520 0.826413000 0.532140280 N1 N 0.413371080 0.721136490 0.548360340 N2 N 0.320344360 0.711402350 0.498717430 N3 N 0.337372160 0.107392420 0.741678330 N4 N 0.244346270 0.097638470 0.692033370 N5 N 0.485969350 0.034510820 0.420639540 N6 N 0.392942690 0.024775610 0.370999420 O1 O 0.305329140 0.026284180 0.819871190 O2 O 0.208893610 0.016203310 0.768413800 O3 O 0.520907130 -0.079505390 0.354130770 O4 O 0.424474490 -0.089560660 0.302659490 O5 O 0.319167050 0.906597110 0.487916300 O6 O 0.415609560 0.916685380 0.539365390 H1 H 0.447499730 0.291401490 0.589053090 H2 H 0.451525870 0.516214020 0.579575710 H3 H 0.281081660 0.498378410 0.488616490 H4 H 0.489129380 0.160654510 0.513420710 H5 H 0.283940880 0.274284500 0.501770400 H6 H 0.412174450 0.198399430 0.679673880 H7 H 0.318681520 0.142822680 0.422465440 H8 H 0.241731370 0.180537160 0.588716070 H9 H 0.520880220 0.037333330 0.438674950 H10 H 0.358496850 0.020354240 0.352020670 H11 H 0.209430510 0.093438810 0.674070040 H12 H 0.371814850 0.110448940 0.760725130 H13 H 0.448057140 0.726133950 0.566789260 H14 H 0.285669840 0.709144830 0.480140710 #END data_TH5_02534 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.5577 _cell_length_b 7.1106 _cell_length_c 69.3395 _cell_angle_alpha 90.0 _cell_angle_beta 146.8547 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.421028180 0.558795920 0.130286620 C2 C 0.213586880 0.314562730 0.032999220 C3 C 0.306348120 0.698842070 0.131095310 C4 C 0.227188080 0.667994030 0.126732100 C5 C 0.301305800 0.307022720 0.086407240 C6 C 0.179280030 0.488425040 0.117891860 C7 C 0.261497500 0.494127160 0.041839680 C8 C 0.210479000 0.339518200 0.113404510 C9 C 0.516120950 0.409724510 0.157724530 C10 C 0.329728700 0.580289420 0.073198390 C11 C 0.332363580 0.226464140 0.113925470 C12 C 0.288664580 0.371197820 0.117759320 C13 C 0.713270460 0.285098640 0.210996470 C14 C 0.336661080 0.551090550 0.126616250 C15 C 0.637816150 0.437735740 0.188555550 C16 C 0.349300740 0.486913650 0.095263350 C17 C 0.233857190 0.220962720 0.055508090 C18 C 0.541953870 0.078409450 0.170864620 C19 C 0.468127190 0.229828770 0.148867820 C20 C 0.665364130 0.105527440 0.202155300 C21 C 0.866335290 -0.031332160 0.256654210 C22 C 0.918814860 0.165379170 0.266338690 C23 C 0.173342580 0.510285900 -0.012794960 C24 C 0.120848380 0.313584560 -0.022481120 C25 C 0.064167590 0.600536010 0.117587090 C26 C 0.116641770 0.797250400 0.127268490 N1 N 0.193678370 0.811990740 0.130933850 N2 N 0.100872020 0.464142790 0.113808490 N3 N 0.836535550 0.305607490 0.242379310 N4 N 0.743733700 -0.042250420 0.225251890 N5 N 0.239075550 0.582037320 0.018671730 N6 N 0.146275110 0.234190560 0.001548040 O1 O 1.024605420 0.194344490 0.293050130 O2 O 0.928403050 -0.166241310 0.275300410 O3 O 0.157877610 0.595347750 -0.031491470 O4 O 0.061637000 0.234778840 -0.049249410 O5 O -0.004305120 0.568434130 0.113592670 O6 O 0.091877820 0.929043100 0.131336450 H1 H 0.458280380 0.698422630 0.137160100 H2 H 0.342933290 0.838384810 0.137940280 H3 H 0.172886980 0.201053190 0.106561090 H4 H 0.366409140 0.719329290 0.079795220 H5 H 0.295108230 0.086837140 0.107049740 H6 H 0.675808760 0.576170730 0.195644870 H7 H 0.196368920 0.081989880 0.048419130 H8 H 0.505776710 -0.061171870 0.164265520 H9 H 0.273097400 0.711752570 0.024703110 H10 H 0.111093740 0.104571830 -0.005189670 H11 H 0.710445880 -0.172748340 0.219221460 H12 H 0.872437720 0.434454320 0.249115590 H13 H 0.227534750 0.942445510 0.137313210 H14 H 0.065546670 0.335248900 0.107424260 #END data_TH5_02535 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 22.0714 _cell_length_b 11.5237 _cell_length_c 19.833 _cell_angle_alpha 90.0 _cell_angle_beta 72.1987 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.439841140 0.477736090 0.830649380 C2 C 0.569521780 0.292721140 0.915694360 C3 C 0.341275470 0.574508900 0.920335240 C4 C 0.318070190 0.654750640 0.975276260 C5 C 0.525971400 0.468441800 0.884078840 C6 C 0.360576930 0.720327640 0.999743250 C7 C 0.527017250 0.227143650 0.891225460 C8 C 0.426333150 0.705728910 0.969296380 C9 C 0.484015390 0.553323050 0.772950200 C10 C 0.483761650 0.282893640 0.863026810 C11 C 0.518509620 0.599099280 0.875930900 C12 C 0.448829360 0.626339670 0.915096940 C13 C 0.528705700 0.634939830 0.656656330 C14 C 0.406245780 0.560645840 0.890584750 C15 C 0.484914260 0.560994890 0.703061970 C16 C 0.483388930 0.402746150 0.859567250 C17 C 0.568818130 0.414119900 0.911989930 C18 C 0.569976270 0.692206880 0.752017890 C19 C 0.526600820 0.619015770 0.797460400 C20 C 0.571215440 0.700510770 0.681121420 C21 C 0.619264990 0.787717280 0.562397220 C22 C 0.572698910 0.715883930 0.535596160 C23 C 0.569928660 0.042943120 0.922654540 C24 C 0.616487410 0.114781970 0.949465680 C25 C 0.271676550 0.820372580 1.088201020 C26 C 0.225112080 0.748528650 1.061402100 N1 N 0.253052060 0.672096410 1.007105690 N2 N 0.335392970 0.799126660 1.054502700 N3 N 0.531615520 0.645912490 0.585724580 N4 N 0.613964930 0.772929900 0.633116660 N5 N 0.529386590 0.106605440 0.895936140 N6 N 0.611727280 0.233637080 0.943329850 O1 O 0.572306610 0.720675160 0.474925240 O2 O 0.657659370 0.852368530 0.524057780 O3 O 0.569095740 -0.061748950 0.924937600 O4 O 0.654438400 0.069941750 0.974093800 O5 O 0.253527880 0.890294330 1.135421470 O6 O 0.168168760 0.758585940 1.086300270 H1 H 0.406790290 0.426742920 0.811624020 H2 H 0.307964770 0.524180940 0.901783360 H3 H 0.458831350 0.756924040 0.988627540 H4 H 0.451057670 0.231320070 0.844233140 H5 H 0.551562740 0.650084570 0.894957150 H6 H 0.452212600 0.510611160 0.683587800 H7 H 0.601924330 0.464074500 0.931074520 H8 H 0.603089680 0.743340020 0.770421000 H9 H 0.498982910 0.058087060 0.878472610 H10 H 0.642708130 0.279831810 0.961210970 H11 H 0.644956610 0.820825890 0.650013440 H12 H 0.501216960 0.599095400 0.567285340 H13 H 0.221771860 0.625351880 0.990005890 H14 H 0.365502980 0.847102940 1.072734650 #END data_TH5_02536 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 26.1291 _cell_length_b 26.1291 _cell_length_c 26.1291 _cell_angle_alpha 119.1008 _cell_angle_beta 119.1008 _cell_angle_gamma 119.1008 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.490080560 0.865935710 0.517052180 C2 C 0.131736790 0.540923760 0.314497020 C3 C 0.714847920 0.990645840 0.685116320 C4 C 0.738167590 0.951811120 0.677503860 C5 C 0.220812530 0.582942270 0.297752650 C6 C 0.585971520 0.770696390 0.516915690 C7 C 0.283927290 0.722034540 0.475080130 C8 C 0.410297440 0.628227710 0.363774410 C9 C 0.362175520 0.753587360 0.354693880 C10 C 0.405092690 0.833959860 0.547092180 C11 C 0.208407500 0.530742910 0.219848550 C12 C 0.388512530 0.667769840 0.372467050 C13 C 0.253872140 0.692814190 0.193621620 C14 C 0.540983640 0.849211860 0.533344340 C15 C 0.384591990 0.814027340 0.355145120 C16 C 0.373280700 0.764381810 0.458628430 C17 C 0.100543150 0.471539250 0.225748420 C18 C 0.080033220 0.451607310 0.033798840 C19 C 0.209700150 0.572142890 0.193812960 C20 C 0.101669760 0.511696770 0.033030560 C21 C -0.017077600 0.440583040 -0.140507550 C22 C 0.149650260 0.638987760 0.035411630 C23 C 0.199210070 0.687187090 0.499833610 C24 C 0.032498070 0.488789380 0.323927770 C25 C 0.782103870 0.867979420 0.658014380 C26 C 0.948829240 1.066384190 0.833937140 N1 N 0.910366220 1.089215510 0.826534710 N2 N 0.615542890 0.738372540 0.515455530 N3 N 0.269889200 0.746693820 0.186594420 N4 N -0.024953350 0.395840130 -0.124496250 N5 N 0.309626770 0.785330440 0.558811170 N6 N 0.014804950 0.434490390 0.247731900 O1 O 0.173063000 0.695836440 0.040196210 O2 O -0.132549820 0.332148320 -0.282274260 O3 O 0.230663490 0.751867180 0.580153220 O4 O -0.074928320 0.388185620 0.257707650 O5 O 0.796638170 0.829070730 0.646173200 O6 O 1.102269400 1.192774620 0.968669780 H1 H 0.608421310 1.006764070 0.641919750 H2 H 0.833571720 1.131320510 0.810090800 H3 H 0.293390990 0.488499470 0.240128390 H4 H 0.522497740 0.973967570 0.671481560 H5 H 0.090062000 0.389912260 0.094980940 H6 H 0.501915460 0.953953210 0.478719490 H7 H -0.017685310 0.331142080 0.101510850 H8 H -0.038287490 0.311122730 -0.091257660 H9 H 0.418934260 0.915835620 0.674879380 H10 H -0.095683970 0.303426530 0.131881900 H11 H -0.135576460 0.264649520 -0.241529400 H12 H 0.379075750 0.877079550 0.301492950 H13 H 1.021580550 1.220686080 0.943465650 H14 H 0.506947080 0.608266190 0.400449560 #END data_TH5_02537 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 39.085 _cell_length_b 13.0548 _cell_length_c 10.9345 _cell_angle_alpha 90.0 _cell_angle_beta 81.9431 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.366986170 0.658765270 0.362435450 C2 C 0.373210630 0.799746360 0.714570730 C3 C 0.309391700 0.679008700 0.270771140 C4 C 0.285295740 0.745332190 0.229185470 C5 C 0.373932320 0.806404060 0.494382400 C6 C 0.290465610 0.851538780 0.231326930 C7 C 0.368042040 0.693540250 0.712429950 C8 C 0.319736200 0.891532920 0.275059740 C9 C 0.400579800 0.692401590 0.284003650 C10 C 0.365815480 0.643688380 0.600331560 C11 C 0.376554250 0.855323630 0.366400300 C12 C 0.343387680 0.825526740 0.315935430 C13 C 0.454229140 0.672944390 0.148486100 C14 C 0.338208820 0.719128080 0.313787740 C15 C 0.424591330 0.629646330 0.215746670 C16 C 0.368753550 0.700006350 0.492237800 C17 C 0.376159060 0.856216250 0.604615400 C18 C 0.434938740 0.842166520 0.220041430 C19 C 0.405759850 0.798799930 0.286152180 C20 C 0.459400430 0.779149620 0.150633810 C21 C 0.514940140 0.764065720 0.011036480 C22 C 0.509275820 0.647722040 0.008687350 C23 C 0.367063950 0.681703540 0.939293150 C24 C 0.372722820 0.798051180 0.941639990 C25 C 0.236160530 0.883521050 0.144255800 C26 C 0.230495790 0.767176020 0.141919220 N1 N 0.255816330 0.708915840 0.184939560 N2 N 0.265830530 0.914652400 0.189089620 N3 N 0.479232530 0.613182560 0.078193420 N4 N 0.489250680 0.818917850 0.082357860 N5 N 0.365253400 0.640421080 0.824004340 N6 N 0.375268680 0.846154900 0.828150070 O1 O 0.529748800 0.590936860 -0.049972200 O2 O 0.540128930 0.804208960 -0.045683170 O3 O 0.364408990 0.630441270 1.032030250 O4 O 0.374778130 0.843723140 1.036333770 O5 O 0.215990090 0.943100760 0.109266880 O6 O 0.205604030 0.729824700 0.104995470 H1 H 0.362966720 0.576181740 0.360772960 H2 H 0.305146690 0.596913640 0.268720310 H3 H 0.323494020 0.973868400 0.276329980 H4 H 0.361809920 0.561443120 0.599689430 H5 H 0.380573940 0.937906750 0.368072510 H6 H 0.420835150 0.547341720 0.213460250 H7 H 0.380158380 0.938400950 0.607286750 H8 H 0.439189030 0.924290960 0.221081850 H9 H 0.361517800 0.563681690 0.823914560 H10 H 0.378995250 0.922807290 0.831152190 H11 H 0.493339860 0.895483170 0.083005520 H12 H 0.475854960 0.536357810 0.075751830 H13 H 0.251729560 0.632394500 0.182849970 H14 H 0.269212060 0.991520860 0.190078730 #END data_TH5_02538 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 19.2851 _cell_length_b 10.5011 _cell_length_c 19.5159 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.909140210 0.279021590 0.487843250 C2 C 0.746217390 0.003522500 0.515579010 C3 C 0.899444060 0.492004200 0.555377710 C4 C 0.895209850 0.552604000 0.619209000 C5 C 0.849483100 0.112225870 0.552421860 C6 C 0.895769500 0.480283010 0.679581470 C7 C 0.745658570 0.075838950 0.455205810 C8 C 0.900561760 0.347286820 0.676185690 C9 C 0.975054720 0.199598690 0.495973920 C10 C 0.797447500 0.166884010 0.443537110 C11 C 0.910175320 0.145174690 0.599575270 C12 C 0.904717650 0.288247950 0.612973690 C13 C 1.087247540 0.116271270 0.466133190 C14 C 0.904158420 0.360699860 0.552492150 C15 C 1.030396080 0.194455160 0.450991140 C16 C 0.848922480 0.184675390 0.491940350 C17 C 0.798566470 0.022170010 0.564348680 C18 C 1.031513620 0.049727800 0.571793660 C19 C 0.975614630 0.127142900 0.556454290 C20 C 1.087805580 0.043943390 0.526502840 C21 C 1.203479310 -0.045320930 0.498573500 C22 C 1.202866860 0.033907660 0.432439910 C23 C 0.639196300 -0.032846280 0.414396110 C24 C 0.639804780 -0.112059070 0.480536380 C25 C 0.886550590 0.674706730 0.751176460 C26 C 0.885931930 0.753930790 0.685040440 N1 N 0.890364560 0.684637830 0.625002310 N2 N 0.891447370 0.544542950 0.741952040 N3 N 1.144345910 0.107593580 0.422561220 N4 N 1.145425600 -0.032520150 0.539505170 N5 N 0.692599710 0.054114020 0.408108430 N6 N 0.693685580 -0.085980440 0.525056400 O1 O 1.250363800 0.031472310 0.392167960 O2 O 1.251491580 -0.113744430 0.513403820 O3 O 0.594999190 -0.046163030 0.371179690 O4 O 0.596110010 -0.191358810 0.492427170 O5 O 0.882970780 0.723407570 0.807098760 O6 O 0.881829530 0.868635330 0.685862090 H1 H 0.908704250 0.335253610 0.440898410 H2 H 0.898971910 0.548872100 0.508949980 H3 H 0.900952310 0.292187150 0.723227470 H4 H 0.796537770 0.222367080 0.396633020 H5 H 0.910606960 0.088937090 0.646518220 H6 H 1.030480570 0.250061590 0.404120700 H7 H 0.798524870 -0.034316540 0.610913420 H8 H 1.032461470 -0.006646680 0.618388330 H9 H 0.691514700 0.105612610 0.364265910 H10 H 0.693405200 -0.138918990 0.568411870 H11 H 1.146573880 -0.085297810 0.582903620 H12 H 1.144684140 0.159264790 0.378765590 H13 H 0.889890430 0.738134220 0.581847030 H14 H 0.891789620 0.493591360 0.785991140 #END data_TH5_02539 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.1475 _cell_length_b 12.9877 _cell_length_c 39.9731 _cell_angle_alpha 90.0 _cell_angle_beta 37.9512 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.337966850 0.751703420 0.674788180 C2 C 0.324546980 0.966291010 0.598688710 C3 C 0.319441280 0.556956770 0.668881700 C4 C 0.355450650 0.471277270 0.635733920 C5 C 0.408052200 0.839570800 0.595617710 C6 C 0.438836770 0.480884920 0.578985580 C7 C 0.241162470 0.956686870 0.655436670 C8 C 0.486298720 0.576182570 0.555325760 C9 C 0.428837330 0.786670370 0.654441320 C10 C 0.241491880 0.887976420 0.682318800 C11 C 0.492290520 0.769485720 0.569763050 C12 C 0.450265970 0.660351200 0.588342520 C13 C 0.523680370 0.839470430 0.660781220 C14 C 0.366730290 0.650725650 0.645193470 C15 C 0.434159240 0.808039940 0.685961730 C16 C 0.324516240 0.829947260 0.652468130 C17 C 0.408352640 0.907197050 0.568761010 C18 C 0.601014840 0.827276580 0.572407680 C19 C 0.512373820 0.796299300 0.597590460 C20 C 0.607064890 0.849085270 0.604033480 C21 C 0.708730690 0.903947890 0.607912040 C22 C 0.617385650 0.893418830 0.670076920 C23 C 0.151191490 1.086875620 0.661259310 C24 C 0.242534030 1.097389860 0.599092790 C25 C 0.431094840 0.296370170 0.566578810 C26 C 0.339743870 0.285847450 0.628744400 N1 N 0.310566790 0.375027800 0.657514130 N2 N 0.472095770 0.393638910 0.547584960 N3 N 0.533059790 0.861955290 0.690639320 N4 N 0.694587260 0.880584430 0.580710470 N5 N 0.159435720 1.016979240 0.683570630 N6 N 0.320965410 1.035590530 0.573642850 O1 O 0.619671560 0.911501810 0.698691890 O2 O 0.787120490 0.930784890 0.584736430 O3 O 0.077639190 1.136450950 0.688442030 O4 O 0.245077640 1.155715240 0.574482240 O5 O 0.464292270 0.224382460 0.536677710 O6 O 0.296827420 0.205095330 0.650635700 H1 H 0.273127590 0.744235530 0.718914180 H2 H 0.254841260 0.548692670 0.712767620 H3 H 0.550794850 0.582793490 0.511353190 H4 H 0.176557260 0.881123000 0.726261880 H5 H 0.557126330 0.776959870 0.525637230 H6 H 0.370046670 0.800840050 0.729920180 H7 H 0.472518760 0.915219290 0.524845770 H8 H 0.665999460 0.834964020 0.528508130 H9 H 0.098670270 1.010885690 0.724570620 H10 H 0.380627770 1.043361430 0.532682870 H11 H 0.755431500 0.887872770 0.539773170 H12 H 0.473471330 0.855369470 0.731661430 H13 H 0.250267040 0.366903950 0.698431300 H14 H 0.532234010 0.399386860 0.506542760 #END data_TH5_02540 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.0745 _cell_length_b 19.0376 _cell_length_c 12.741 _cell_angle_alpha 90.0 _cell_angle_beta 108.0945 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.071555220 0.716282640 0.048326400 C2 C -0.049390460 0.872513270 -0.030112630 C3 C 0.066419190 0.618282590 -0.097122230 C4 C 0.065316190 0.601071930 -0.204756400 C5 C 0.029081520 0.821844890 -0.047512880 C6 C 0.067745730 0.654277470 -0.279054010 C7 C -0.051819390 0.819309970 0.044187380 C8 C 0.071279170 0.724749190 -0.245796290 C9 C 0.121203190 0.760084010 0.088434270 C10 C -0.013468920 0.767105240 0.072635500 C11 C 0.076051110 0.814751610 -0.089177110 C12 C 0.072343170 0.741271400 -0.139414470 C13 C 0.204254360 0.796389390 0.210772200 C14 C 0.069910300 0.687969560 -0.064981880 C15 C 0.161162130 0.751475920 0.186236330 C16 C 0.026647620 0.768544380 0.026919350 C17 C -0.008607870 0.873570880 -0.076043770 C18 C 0.166021830 0.857946580 0.037572150 C19 C 0.123636530 0.813387630 0.014004540 C20 C 0.206682620 0.849597970 0.136479140 C21 C 0.292405010 0.889505170 0.259097320 C22 C 0.289744080 0.831219040 0.340484020 C23 C -0.132814550 0.869057090 0.065619720 C24 C -0.130156390 0.927336390 -0.015782030 C25 C 0.063108080 0.567196590 -0.426617980 C26 C 0.060442420 0.508912380 -0.345230300 N1 N 0.061822070 0.531689650 -0.241374290 N2 N 0.066527450 0.634755680 -0.385299820 N3 N 0.245576470 0.789994160 0.308165130 N4 N 0.250279340 0.893068940 0.164249970 N5 N -0.093077210 0.820310470 0.087863080 N6 N -0.088369590 0.923375790 -0.056058230 O1 O 0.323983550 0.822371800 0.426484070 O2 O 0.328865320 0.929208340 0.277284300 O3 O -0.167314320 0.866374860 0.106924550 O4 O -0.162444870 0.973203130 -0.042305750 O5 O 0.062240780 0.554471870 -0.519998140 O6 O 0.057348890 0.447629370 -0.370806810 H1 H 0.069665470 0.674912760 0.106099550 H2 H 0.064519010 0.576695560 -0.040249990 H3 H 0.073137630 0.765535350 -0.303954930 H4 H -0.015711720 0.726152170 0.130229020 H5 H 0.077937590 0.856124070 -0.146948830 H6 H 0.159664720 0.710453520 0.244310920 H7 H -0.007087990 0.914991860 -0.133476700 H8 H 0.168283410 0.899303460 -0.019374790 H9 H -0.095349130 0.782227820 0.141636400 H10 H -0.087135230 0.962129840 -0.109601090 H11 H 0.252584630 0.931730870 0.111409410 H12 H 0.244371530 0.751814120 0.362629720 H13 H 0.060029160 0.492692710 -0.188652960 H14 H 0.068249510 0.672600230 -0.439880730 #END data_TH5_02541 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.7271 _cell_length_b 19.8115 _cell_length_c 25.5883 _cell_angle_alpha 90.0 _cell_angle_beta 136.1509 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.842643350 0.243367890 0.277064920 C2 C 1.326637610 0.397499330 0.320698410 C3 C 0.364390150 0.257856940 0.158406250 C4 C 0.166954560 0.264266370 0.079798000 C5 C 1.064362330 0.299678590 0.254070010 C6 C 0.214782390 0.263595000 0.036354020 C7 C 1.278818890 0.398169810 0.364144170 C8 C 0.460095890 0.256515610 0.071472980 C9 C 0.966438130 0.178002350 0.285672050 C10 C 1.122607900 0.349182380 0.352312770 C11 C 0.931161910 0.242125960 0.196663050 C12 C 0.653855880 0.250221830 0.149086730 C13 C 1.143336100 0.066827540 0.331852340 C14 C 0.605940940 0.250893040 0.192609080 C15 C 1.030215240 0.123221620 0.330289560 C16 C 1.016451890 0.300351110 0.297592940 C17 C 1.218302350 0.347839940 0.265375020 C18 C 1.125946620 0.121880140 0.243364180 C19 C 1.014361630 0.177330370 0.242151780 C20 C 1.191180520 0.066157540 0.288412890 C21 C 1.375732620 -0.048471720 0.333973890 C22 C 1.323329290 -0.047736750 0.381562040 C23 C 1.546975140 0.499024440 0.434868690 C24 C 1.599341150 0.498293740 0.387270170 C25 C -0.235468890 0.277369010 -0.081960400 C26 C -0.287859810 0.278109890 -0.034368500 N1 N -0.079913840 0.271426080 0.042498800 N2 N 0.012734000 0.270126800 -0.041658290 N3 N 1.211336340 0.010302160 0.375837200 N4 N 1.304026780 0.009005470 0.291690560 N5 N 1.390527670 0.448497070 0.418546190 N6 N 1.483176760 0.447194780 0.334390690 O1 O 1.376773460 -0.094749300 0.421056810 O2 O 1.472793320 -0.096101120 0.333812240 O3 O 1.636853710 0.540954670 0.483049630 O4 O 1.732821850 0.539619940 0.395788940 O5 O -0.400494010 0.282780360 -0.149781260 O6 O -0.496530910 0.284145460 -0.062538080 H1 H 0.805460090 0.243890640 0.310847330 H2 H 0.325344760 0.258436040 0.191517200 H3 H 0.495097250 0.256058930 0.037323260 H4 H 1.086792480 0.350153520 0.386249720 H5 H 0.968358440 0.241607270 0.162884020 H6 H 0.993992620 0.123228470 0.364129300 H7 H 1.256537610 0.347769960 0.232052320 H8 H 1.163800950 0.120850260 0.209950850 H9 H 1.357740830 0.449626640 0.450362920 H10 H 1.519436200 0.447358570 0.303455490 H11 H 1.339738230 0.007783250 0.260625020 H12 H 1.177975570 0.010051260 0.407517000 H13 H -0.117357640 0.272009900 0.073124530 H14 H 0.044359530 0.269733160 -0.073778630 #END data_TH5_02542 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 13.9146 _cell_length_b 12.4973 _cell_length_c 31.3618 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.415128310 0.076634350 0.858613440 C2 C 0.544897270 0.146929740 0.737184670 C3 C 0.478978920 -0.089156410 0.900089420 C4 C 0.557267810 -0.140177570 0.919489830 C5 C 0.544556690 0.146788690 0.813883690 C6 C 0.647835610 -0.091050420 0.919606370 C7 C 0.454328870 0.097806560 0.737067700 C8 C 0.660209800 0.009147420 0.900321510 C9 C 0.415059530 0.185161800 0.881094710 C10 C 0.408783530 0.073121870 0.775683320 C11 C 0.582743600 0.167555200 0.858828510 C12 C 0.582557440 0.058940330 0.881244640 C13 C 0.349345860 0.334996550 0.919407790 C14 C 0.491825500 0.009725340 0.881128670 C15 C 0.337192770 0.234876230 0.900031290 C16 C 0.453825590 0.097574350 0.813766630 C17 C 0.590018320 0.171424040 0.775917260 C18 C 0.518417760 0.333187480 0.900260690 C19 C 0.505790210 0.234380210 0.881210200 C20 C 0.439911410 0.384127610 0.919521880 C21 C 0.376417400 0.540865190 0.959023250 C22 C 0.277205970 0.487045940 0.958896900 C23 C 0.450431600 0.095674530 0.658001930 C24 C 0.549651070 0.149478840 0.658130020 C25 C 0.719537110 -0.243282770 0.959142430 C26 C 0.620325150 -0.297103450 0.959011740 N1 N 0.548249600 -0.239865280 0.939043820 N2 N 0.723692140 -0.144700830 0.939269020 N3 N 0.273270410 0.388557200 0.938942410 N4 N 0.448708900 0.483733210 0.939161940 N5 N 0.412108000 0.074883270 0.697798800 N6 N 0.587547080 0.170049920 0.698025290 O1 O 0.207875360 0.528381890 0.975151420 O2 O 0.389744240 0.627029120 0.975389540 O3 O 0.409270930 0.073361590 0.625303660 O4 O 0.591158090 0.171979710 0.625538660 O5 O 0.788693460 -0.284703530 0.975508940 O6 O 0.606826460 -0.383369220 0.975265550 H1 H 0.344704760 0.038435870 0.858521820 H2 H 0.409170060 -0.127874590 0.900176990 H3 H 0.730620430 0.046485080 0.900587710 H4 H 0.338676760 0.035092460 0.775239400 H5 H 0.653166830 0.205754450 0.858916710 H6 H 0.266782120 0.197532950 0.900119330 H7 H 0.660128580 0.209456230 0.775654300 H8 H 0.588222380 0.371910480 0.900524760 H9 H 0.346706100 0.039415310 0.697206840 H10 H 0.652953990 0.205521680 0.697602710 H11 H 0.513674200 0.520203110 0.939500170 H12 H 0.207432360 0.354074420 0.939111100 H13 H 0.483284350 -0.276342830 0.939208240 H14 H 0.789528430 -0.110221400 0.939606390 #END data_TH5_02543 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 13.9405 _cell_length_b 58.9291 _cell_length_c 19.6731 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.578431110 0.466107610 0.236880900 C2 C 0.295689630 0.436745720 0.240484960 C3 C 0.619880800 0.495750850 0.330455110 C4 C 0.629419000 0.500487740 0.399925250 C5 C 0.457600460 0.439994460 0.281617440 C6 C 0.611161450 0.483515870 0.448148530 C7 C 0.313947090 0.453716820 0.192260340 C8 C 0.583343850 0.461789630 0.426952190 C9 C 0.643765900 0.445452090 0.228764980 C10 C 0.404734120 0.463857960 0.188841440 C11 C 0.544640420 0.434697390 0.326128070 C12 C 0.574099060 0.457260020 0.358287500 C13 C 0.768588630 0.422454510 0.179966100 C14 C 0.592391510 0.474262450 0.309977030 C15 C 0.714779070 0.442537950 0.180459030 C16 C 0.475890480 0.456996650 0.233306790 C17 C 0.368199670 0.429896840 0.285342310 C18 C 0.678239410 0.408575620 0.276949560 C19 C 0.625473370 0.428449060 0.277073740 C20 C 0.750327270 0.405481940 0.228185910 C21 C 0.878142610 0.380983700 0.180147660 C22 C 0.898144800 0.399576080 0.127323400 C23 C 0.147912500 0.451158770 0.147594480 C24 C 0.127909160 0.432568800 0.200427540 C25 C 0.648446070 0.509756030 0.543122820 C26 C 0.668439030 0.528348570 0.490296150 N1 N 0.656902960 0.521856870 0.423294840 N2 N 0.621534110 0.488980300 0.516710120 N3 N 0.840971250 0.418657460 0.132400290 N4 N 0.805593570 0.385778680 0.225807780 N5 N 0.239712590 0.460000160 0.148656670 N6 N 0.204347860 0.427123470 0.242070050 O1 O 0.959611750 0.397538960 0.084531120 O2 O 0.922956760 0.363458930 0.181371210 O3 O 0.087331170 0.457509950 0.108087970 O4 O 0.050659400 0.423434140 0.204943370 O5 O 0.655846310 0.513182180 0.603395260 O6 O 0.692486620 0.547265510 0.506556970 H1 H 0.592625930 0.479304180 0.199382670 H2 H 0.634187560 0.509009440 0.293538970 H3 H 0.569379380 0.448772660 0.464696400 H4 H 0.418120420 0.476981030 0.151322390 H5 H 0.530438570 0.421500540 0.363624110 H6 H 0.729490070 0.455570800 0.142906700 H7 H 0.353321270 0.416743490 0.322482220 H8 H 0.664676620 0.395331050 0.314051570 H9 H 0.251826860 0.472233290 0.113557990 H10 H 0.190092100 0.414846940 0.276624610 H11 H 0.793237220 0.373370290 0.260307220 H12 H 0.854980860 0.430760880 0.097252230 H13 H 0.670318610 0.534287690 0.389067680 H14 H 0.608592280 0.476898740 0.552130310 #END data_TH5_02544 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.2027 _cell_length_b 21.8792 _cell_length_c 16.0485 _cell_angle_alpha 90.0 _cell_angle_beta 96.1131 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.193315910 0.469429440 0.553628920 C2 C 0.198169030 0.599833470 0.353733580 C3 C 0.104163680 0.445659430 0.603735910 C4 C 0.054059940 0.424023360 0.583313230 C5 C 0.180782740 0.499836420 0.406241230 C6 C 0.038150210 0.404307240 0.501552320 C7 C 0.214080440 0.619549350 0.435493040 C8 C 0.072326980 0.406208330 0.440128160 C9 C 0.225321120 0.416210330 0.525897050 C10 C 0.213283900 0.579005650 0.502931000 C11 C 0.163871790 0.432941150 0.402312080 C12 C 0.121707550 0.427631290 0.460820590 C13 C 0.291526810 0.339581390 0.537727760 C14 C 0.137646350 0.447381880 0.542729730 C15 C 0.266098240 0.388079210 0.572648040 C16 C 0.196721690 0.519588200 0.488148810 C17 C 0.181444810 0.539552120 0.339322470 C18 C 0.234266820 0.348630530 0.409039570 C19 C 0.209384050 0.396459740 0.443987080 C20 C 0.275619790 0.319867790 0.455965200 C21 C 0.343113740 0.239954330 0.464336760 C22 C 0.360540370 0.261551190 0.553903080 C23 C 0.232757500 0.723543830 0.385193360 C24 C 0.215322470 0.701947210 0.295628620 C25 C -0.048758240 0.379324380 0.539552290 C26 C -0.031330910 0.400927260 0.629116590 N1 N 0.018785460 0.421334730 0.642408200 N2 N -0.012034400 0.383142890 0.484026130 N3 N 0.332836260 0.309650160 0.582126050 N4 N 0.302023100 0.271463560 0.423738330 N5 N 0.230417390 0.679904340 0.446919190 N6 N 0.199599230 0.641710670 0.288539500 O1 O 0.395984220 0.237939530 0.596278930 O2 O 0.364033350 0.198343320 0.432099820 O3 O 0.247424750 0.775090030 0.400120800 O4 O 0.215458040 0.735502550 0.235938540 O5 O -0.091594560 0.360414380 0.519538670 O6 O -0.059649480 0.400021330 0.683720230 H1 H 0.205687790 0.484761200 0.617203050 H2 H 0.116095340 0.460812520 0.667215270 H3 H 0.059625760 0.390839600 0.377023510 H4 H 0.225679490 0.594729210 0.565980130 H5 H 0.151501080 0.417613710 0.338735510 H6 H 0.278716900 0.402987040 0.635996120 H7 H 0.169209830 0.524749830 0.275788570 H8 H 0.222258280 0.333018080 0.345800600 H9 H 0.242024770 0.694802630 0.505612350 H10 H 0.188222320 0.628134620 0.229150700 H11 H 0.290973500 0.256717830 0.364775180 H12 H 0.344764600 0.323381310 0.641246150 H13 H 0.029717990 0.435426380 0.701716550 H14 H -0.024078470 0.368752440 0.425253110 #END data_TH5_02545 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 33.7288 _cell_length_b 7.5557 _cell_length_c 28.7414 _cell_angle_alpha 90.0 _cell_angle_beta 92.578 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.447199540 0.975039600 0.107522470 C2 C 0.508047050 0.504376330 0.065575940 C3 C 0.388696110 1.088007700 0.053301160 C4 C 0.351431080 1.053318990 0.031709490 C5 C 0.452889470 0.654452260 0.098251580 C6 C 0.332792690 0.890193800 0.038623950 C7 C 0.526686210 0.667498620 0.058662910 C8 C 0.351400330 0.761585140 0.067136050 C9 C 0.439451010 0.939198310 0.158662990 C10 C 0.508211620 0.824896660 0.071674370 C11 C 0.412705620 0.673139680 0.120319070 C12 C 0.388179830 0.796912750 0.088311400 C13 C 0.439720290 0.996090300 0.241022530 C14 C 0.406851530 0.960334210 0.081385190 C15 C 0.448904000 1.048976680 0.196035700 C16 C 0.471561790 0.817869950 0.091325050 C17 C 0.470913420 0.498473460 0.085508900 C18 C 0.411612210 0.722551700 0.209873060 C19 C 0.420780230 0.775775170 0.165590470 C20 C 0.421084520 0.832960680 0.247937750 C21 C 0.420485680 0.883977270 0.333153770 C22 C 0.440901680 1.062675950 0.325578640 C23 C 0.584418260 0.520434380 0.024667320 C24 C 0.563997880 0.341738770 0.032236430 C25 C 0.274799590 0.978386190 -0.012268410 C26 C 0.295218720 1.157078250 -0.019845870 N1 N 0.331840430 1.177362130 0.003064790 N2 N 0.295735490 0.861365940 0.016458170 N3 N 0.448598760 1.101690950 0.279886440 N4 N 0.412499810 0.785680940 0.293282370 N5 N 0.563611700 0.667126910 0.038720420 N6 N 0.527506880 0.351136480 0.052115640 O1 O 0.449527560 1.161390610 0.357474830 O2 O 0.412096530 0.833831050 0.371359640 O3 O 0.616397800 0.530931330 0.007618720 O4 O 0.578962260 0.203361370 0.021488620 O5 O 0.242719850 0.943560210 -0.030272890 O6 O 0.280152760 1.271120470 -0.044167250 H1 H 0.461693200 1.101878980 0.102146170 H2 H 0.402868590 1.214714600 0.047721180 H3 H 0.336717330 0.635736810 0.072258870 H4 H 0.522893860 0.950480030 0.066170900 H5 H 0.398214560 0.546293500 0.125694260 H6 H 0.463331480 1.175519630 0.191061690 H7 H 0.456739560 0.371505310 0.090711750 H8 H 0.397187920 0.596532590 0.215605300 H9 H 0.577437390 0.783928960 0.033514050 H10 H 0.514410810 0.232347190 0.056890450 H11 H 0.399042420 0.668261470 0.298821780 H12 H 0.462060890 1.219864370 0.275438930 H13 H 0.344935240 1.295766870 -0.002263360 H14 H 0.281909120 0.744183850 0.021120270 #END data_TH5_02546 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 22.1994 _cell_length_b 37.0817 _cell_length_c 9.1029 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.122208520 0.434106280 0.660833900 C2 C -0.032222590 0.446047210 0.942750430 C3 C 0.227452690 0.448551430 0.772258900 C4 C 0.270710780 0.440724040 0.879727540 C5 C 0.055408230 0.414036620 0.858175470 C6 C 0.259838070 0.413522020 0.983327450 C7 C -0.021351710 0.473248490 0.839148490 C8 C 0.205695290 0.394119780 0.979569840 C9 C 0.112344310 0.397120720 0.590687190 C10 C 0.028281990 0.470736070 0.744601180 C11 C 0.102085410 0.383763200 0.852568420 C12 C 0.163244640 0.402020910 0.873133180 C13 C 0.103353600 0.353638320 0.395820580 C14 C 0.174137540 0.429271600 0.769344160 C15 C 0.113325350 0.389166380 0.442274640 C16 C 0.066299720 0.441287470 0.754388530 C17 C 0.006527480 0.416303440 0.951916150 C18 C 0.091562120 0.334734910 0.649577360 C19 C 0.101449660 0.369869570 0.694473580 C20 C 0.092476700 0.326436700 0.499418420 C21 C 0.082707370 0.280342860 0.303406990 C22 C 0.094620390 0.310141330 0.189919700 C23 C -0.111179190 0.507513690 0.921456250 C24 C -0.123084880 0.477716990 1.034958930 C25 C 0.358867200 0.424061340 1.101984080 C26 C 0.370775700 0.453862080 0.988501410 N1 N 0.325182200 0.459340540 0.887581350 N2 N 0.304120190 0.406647090 1.088270270 N3 N 0.103858740 0.344165900 0.247601320 N4 N 0.082786250 0.291472550 0.448286030 N5 N -0.061066060 0.502347780 0.833893760 N6 N -0.082127490 0.449653770 1.034575610 O1 O 0.095760550 0.304057090 0.059666650 O2 O 0.073933390 0.249432310 0.267702790 O3 O -0.143529090 0.533536070 0.910190660 O4 O -0.165349270 0.478917050 1.118267510 O5 O 0.395003960 0.416542160 1.196236410 O6 O 0.416831270 0.471173520 0.988216330 H1 H 0.130661190 0.455257940 0.580277240 H2 H 0.236314670 0.469660690 0.692566370 H3 H 0.197723190 0.373115950 1.060277150 H4 H 0.036294680 0.491940930 0.664795100 H5 H 0.093628550 0.362612810 0.933128090 H6 H 0.121703910 0.410023380 0.361180900 H7 H -0.002293330 0.395393160 1.032501590 H8 H 0.083099950 0.313477950 0.728876190 H9 H -0.053797240 0.522201640 0.759634720 H10 H -0.090556050 0.430222770 1.109953230 H11 H 0.074875070 0.271540880 0.521805490 H12 H 0.111649270 0.363521610 0.171497120 H13 H 0.333670010 0.479063760 0.813513590 H14 H 0.296908680 0.387080720 1.163818070 #END data_TH5_02547 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 56.1946 _cell_length_b 15.6073 _cell_length_c 16.9592 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.583118500 0.323567860 0.441951590 C2 C 0.604166820 0.540240050 0.301174220 C3 C 0.546753110 0.343026520 0.535294890 C4 C 0.522499800 0.362168740 0.542912830 C5 C 0.578632130 0.420468450 0.329622150 C6 C 0.508881600 0.380938780 0.475847460 C7 C 0.617785530 0.521469050 0.368237200 C8 C 0.519502620 0.380588820 0.401094530 C9 C 0.582645630 0.250112160 0.382353230 C10 C 0.611732650 0.451673390 0.416181470 C11 C 0.557915310 0.358306640 0.317832120 C12 C 0.543450850 0.361630920 0.394108440 C13 C 0.591704860 0.111037750 0.329100710 C14 C 0.557093540 0.342825240 0.461294890 C15 C 0.593946290 0.171778020 0.389490150 C16 C 0.592275070 0.401664580 0.396807460 C17 C 0.584480720 0.489234940 0.281981260 C18 C 0.566698260 0.209339520 0.255286510 C19 C 0.569003560 0.268916880 0.315164960 C20 C 0.578088150 0.129809300 0.262032900 C21 C 0.586786480 -0.012668510 0.204007560 C22 C 0.601703700 -0.033230730 0.277476210 C23 C 0.644746890 0.644037950 0.342042430 C24 C 0.629826630 0.664605960 0.268580560 C25 C 0.472587390 0.401781440 0.556841350 C26 C 0.487506070 0.381226260 0.630309510 N1 N 0.511201120 0.363263970 0.616097850 N2 N 0.484820840 0.399625620 0.486183680 N3 N 0.602723210 0.031129530 0.333331960 N4 N 0.576346300 0.067494300 0.203410110 N5 N 0.637215580 0.573918650 0.385085220 N6 N 0.610835650 0.610276130 0.255171540 O1 O 0.611778460 -0.100996880 0.285439870 O2 O 0.584430120 -0.063309570 0.150770670 O3 O 0.661828150 0.686443810 0.360500610 O4 O 0.634475590 0.724153650 0.225841130 O5 O 0.451656270 0.418604260 0.561004270 O6 O 0.479004820 0.380932410 0.695682340 H1 H 0.593708150 0.308973640 0.494098720 H2 H 0.557135680 0.328582790 0.587586230 H3 H 0.508801470 0.395209590 0.349555390 H4 H 0.622392170 0.437696190 0.467965960 H5 H 0.547326900 0.372905800 0.265683380 H6 H 0.604528900 0.156606450 0.441163160 H7 H 0.574056560 0.504315640 0.229933500 H8 H 0.556199470 0.223231150 0.203123250 H9 H 0.647219680 0.561153660 0.433323210 H10 H 0.601169370 0.624624910 0.206555850 H11 H 0.566572400 0.080126150 0.154627260 H12 H 0.612617880 0.016654630 0.381408640 H13 H 0.520806820 0.349850480 0.665070420 H14 H 0.474757420 0.413311310 0.438296030 #END data_TH5_02548 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.5184 _cell_length_b 18.045 _cell_length_c 10.7436 _cell_angle_alpha 96.7213 _cell_angle_beta 58.9754 _cell_angle_gamma 84.3272 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.644885040 0.164436900 0.602990280 C2 C 0.742568560 0.296950140 0.868867870 C3 C 0.781079970 0.146188370 0.316479530 C4 C 0.893313960 0.119089920 0.189704370 C5 C 0.762812190 0.182114340 0.712652570 C6 C 0.984260020 0.084362910 0.202493970 C7 C 0.651620460 0.331676560 0.856083600 C8 C 0.963068130 0.076700200 0.342072130 C9 C 0.617833120 0.093788800 0.671605210 C10 C 0.616265210 0.291171180 0.770906200 C11 C 0.813200110 0.100167810 0.626661830 C12 C 0.852038590 0.103606910 0.466621610 C13 C 0.505742460 -0.001742920 0.779591730 C14 C 0.760927550 0.138395300 0.453808530 C15 C 0.516786000 0.063792670 0.718741990 C16 C 0.671701660 0.216903950 0.699842010 C17 C 0.798258960 0.221680020 0.796491560 C18 C 0.698764320 -0.005692840 0.744350390 C19 C 0.708941520 0.059000230 0.684423420 C20 C 0.596684040 -0.036467180 0.792391350 C21 C 0.485407330 -0.136567850 0.904282740 C22 C 0.385782950 -0.098527320 0.890266200 C23 C 0.626479300 0.451667480 1.016536740 C24 C 0.726118100 0.413627880 1.030530560 C25 C 1.124986320 0.062858770 -0.069135790 C26 C 1.025360570 0.100906380 -0.083144780 N1 N 0.918345480 0.125515260 0.048679950 N2 N 1.094521170 0.058245580 0.073454440 N3 N 0.405779800 -0.034297930 0.828797530 N4 N 0.581945710 -0.101562280 0.853597460 N5 N 0.598697960 0.406644720 0.929967060 N6 N 0.774869300 0.339373030 0.954742700 O1 O 0.296541080 -0.123329150 0.930383840 O2 O 0.479172140 -0.193068860 0.956053080 O3 O 0.576374990 0.516371580 1.077227480 O4 O 0.759035430 0.446642890 1.102864600 O5 O 1.222811220 0.038833760 -0.175707270 O6 O 1.040186550 0.108587260 -0.201386070 H1 H 0.574166580 0.191440780 0.593049230 H2 H 0.711286140 0.172979820 0.305362890 H3 H 1.034080210 0.049730440 0.350755930 H4 H 0.545770960 0.318583150 0.761725330 H5 H 0.883917050 0.073168860 0.636610800 H6 H 0.445870740 0.090233440 0.709330790 H7 H 0.868566610 0.195325850 0.807113590 H8 H 0.768646160 -0.033012090 0.754757750 H9 H 0.532884000 0.432480420 0.921774270 H10 H 0.840415480 0.315055570 0.965003630 H11 H 0.646876490 -0.127273110 0.863549670 H12 H 0.339360690 -0.009852020 0.820280390 H13 H 0.853552090 0.150475360 0.037695900 H14 H 1.161075140 0.033042690 0.080938090 #END data_TH5_02549 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 10.9467 _cell_length_b 12.7477 _cell_length_c 76.8098 _cell_angle_alpha 90.0 _cell_angle_beta 31.0738 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.180929750 0.586289980 0.627721980 C2 C 0.889650990 0.463259140 0.538594310 C3 C -0.057569650 0.597300890 0.627902080 C4 C -0.154578140 0.544070390 0.625466470 C5 C 0.466456460 0.442783410 0.590586960 C6 C -0.128078110 0.435087380 0.620772510 C7 C 0.863153790 0.572240870 0.543288540 C8 C -0.004535990 0.379221570 0.618508220 C9 C 0.072515830 0.526575340 0.656260740 C10 C 0.636489680 0.616516500 0.571856290 C11 C 0.229977070 0.384593300 0.619034440 C12 C 0.090652060 0.432376390 0.620936700 C13 C -0.131838080 0.503491320 0.708410630 C14 C 0.064099950 0.541556100 0.625639830 C15 C -0.042050420 0.569628880 0.684462120 C16 C 0.439910580 0.551962310 0.595289330 C17 C 0.689513720 0.398433840 0.562463010 C18 C 0.010997790 0.351552110 0.675068050 C19 C 0.099070840 0.417395240 0.651557850 C20 C -0.105324600 0.394509140 0.703715780 C21 C -0.314748260 0.365613800 0.757252120 C22 C -0.343785100 0.484999330 0.762394510 C23 C 1.298137740 0.598445750 0.489918720 C24 C 1.327164640 0.479059620 0.484774720 C25 C -0.352185160 0.432583040 0.620363920 C26 C -0.381198410 0.551970960 0.625503290 N1 N -0.278787610 0.596473700 0.627575710 N2 N -0.227450620 0.385359310 0.618482290 N3 N -0.248752890 0.542805880 0.737275050 N4 N -0.197383940 0.331691120 0.728179680 N5 N 1.067118320 0.633724260 0.518903350 N6 N 1.118447730 0.422611660 0.509811480 O1 O -0.442869790 0.524946050 0.786734790 O2 O -0.389678650 0.306098910 0.777311060 O3 O 1.466179170 0.656848940 0.469934090 O4 O 1.519387480 0.437999970 0.460502490 O5 O -0.433100350 0.383967510 0.618137240 O6 O -0.486264760 0.602823440 0.627554910 H1 H 0.160329690 0.671032210 0.631371420 H2 H -0.079096650 0.681676770 0.631536020 H3 H 0.014974250 0.294869580 0.614873120 H4 H 0.617927620 0.700974850 0.575250000 H5 H 0.250596070 0.299851920 0.615382800 H6 H -0.063515620 0.653887310 0.688336550 H7 H 0.711976460 0.314163130 0.558590260 H8 H 0.030584810 0.267082170 0.671673470 H9 H 1.050784220 0.712558400 0.521949960 H10 H 1.140380040 0.344046950 0.506077310 H11 H -0.179602780 0.252838690 0.725135940 H12 H -0.269237910 0.621353660 0.741009730 H13 H -0.299342650 0.675193130 0.630959090 H14 H -0.209758160 0.306677180 0.615090300 #END data_TH5_02550 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 50.366 _cell_length_b 31.8455 _cell_length_c 7.5536 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.212215030 0.146326790 0.099211090 C2 C 0.216085670 0.219323490 0.578243830 C3 C 0.256684730 0.117807410 -0.028657970 C4 C 0.279290520 0.092911980 -0.002651060 C5 C 0.216778650 0.153787460 0.419977040 C6 C 0.282769270 0.071253470 0.157239890 C7 C 0.212606000 0.240982040 0.418356020 C8 C 0.263646320 0.074468790 0.291292730 C9 C 0.189871580 0.115107910 0.137087720 C10 C 0.211212880 0.218787610 0.258448180 C11 C 0.218653120 0.106243500 0.395125430 C12 C 0.241394830 0.099109910 0.264525340 C13 C 0.149178680 0.077467570 0.086016710 C14 C 0.237909550 0.120806870 0.104343950 C15 C 0.167958450 0.107277220 0.031812290 C16 C 0.213293340 0.175485130 0.259799520 C17 C 0.218175430 0.175446890 0.578399020 C18 C 0.174917590 0.063941140 0.351766360 C19 C 0.193355970 0.093411200 0.297271050 C20 C 0.152656250 0.055811110 0.245912640 C21 C 0.110875940 0.015995810 0.200743920 C22 C 0.107065930 0.039720630 0.025587860 C23 C 0.211722880 0.309548640 0.574016120 C24 C 0.215537230 0.285822560 0.749167860 C25 C 0.325590630 0.041496540 0.054454920 C26 C 0.321780790 0.065225320 -0.120694060 N1 N 0.298816990 0.088812450 -0.132340090 N2 N 0.305556180 0.046857540 0.177390890 N3 N 0.126742820 0.068381060 -0.015091170 N4 N 0.133478930 0.026430450 0.294654950 N5 N 0.210623040 0.284627290 0.424429540 N6 N 0.217361260 0.242671650 0.734154940 O1 O 0.088157660 0.033590700 -0.069172350 O2 O 0.095144370 -0.009904660 0.251891910 O3 O 0.209834580 0.347316770 0.568481820 O4 O 0.216830070 0.303824060 0.889554550 O5 O 0.344794350 0.019761170 0.081843450 O6 O 0.337811710 0.063262730 -0.239221790 H1 H 0.209509660 0.163168630 -0.025113220 H2 H 0.254181840 0.134443980 -0.152925720 H3 H 0.266530170 0.057575070 0.414572890 H4 H 0.208516960 0.235855740 0.135406170 H5 H 0.221358250 0.089404560 0.519456960 H6 H 0.165079060 0.123868530 -0.092200600 H7 H 0.220864710 0.158982550 0.702901350 H8 H 0.177422110 0.047003970 0.475309140 H9 H 0.208104460 0.300701070 0.310017710 H10 H 0.219870340 0.227464460 0.850662400 H11 H 0.135721070 0.010540680 0.409777520 H12 H 0.123960800 0.083772880 -0.130890300 H13 H 0.296581130 0.104273060 -0.248502030 H14 H 0.308343340 0.031033490 0.292144500 #END data_TH5_02551 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.2497 _cell_length_b 19.5315 _cell_length_c 37.5982 _cell_angle_alpha 90.0 _cell_angle_beta 95.9246 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.391156510 1.299163580 0.908358630 C2 C 0.267265320 1.451656900 0.976471360 C3 C 0.338782870 1.311110420 0.839772490 C4 C 0.342244830 1.350956750 0.808917500 C5 C 0.392294020 1.413057080 0.935406480 C6 C 0.394347630 1.414943120 0.811031720 C7 C 0.215164830 1.387670570 0.974358390 C8 C 0.443039800 1.439150900 0.844003220 C9 C 0.512675200 1.294620150 0.922272900 C10 C 0.252104090 1.336150700 0.952592690 C11 C 0.487583380 1.417584540 0.912271870 C12 C 0.439240800 1.399495050 0.874324100 C13 C 0.682531670 1.240519560 0.944519820 C14 C 0.387045750 1.335392400 0.872205920 C15 C 0.570829190 1.235802280 0.932244040 C16 C 0.340097860 1.348955580 0.933288940 C17 C 0.356363330 1.464192810 0.956821610 C18 C 0.675086670 1.363840620 0.936478610 C19 C 0.564871940 1.358722410 0.924392290 C20 C 0.734633230 1.304505870 0.946636510 C21 C 0.912156190 1.251734850 0.969662860 C22 C 0.855080200 1.181640860 0.967345330 C23 C 0.083864080 1.424458930 1.016594800 C24 C 0.140932430 1.494556560 1.018906970 C25 C 0.350577210 1.433990090 0.745896140 C26 C 0.293492960 1.363897800 0.743580640 N1 N 0.294891320 1.328906050 0.775569330 N2 N 0.395819510 1.452856820 0.779664740 N3 N 0.744935560 1.182847990 0.954900980 N4 N 0.845862950 1.306799580 0.959002610 N5 N 0.126852140 1.377453610 0.994364460 N6 N 0.227783650 1.501401530 0.998460080 O1 O 0.903580530 1.129392000 0.975847840 O2 O 1.008210930 1.257880460 0.980090040 O3 O 0.006911370 1.411707510 1.033116670 O4 O 0.111516620 1.540208050 1.037351640 O5 O 0.355229320 1.469800640 0.719925410 O6 O 0.250576200 1.341314910 0.715681410 H1 H 0.350642220 1.249409790 0.906715610 H2 H 0.298246490 1.261648630 0.837844350 H3 H 0.483164230 1.488755170 0.845348350 H4 H 0.211194180 1.286796950 0.951145250 H5 H 0.528092630 1.467339900 0.913916940 H6 H 0.531278560 1.186020480 0.930707910 H7 H 0.396122140 1.513902650 0.958647850 H8 H 0.716200130 1.413123970 0.938220070 H9 H 0.088404710 1.331501500 0.993111610 H10 H 0.264578860 1.547864670 1.000256530 H11 H 0.884614310 1.352646870 0.960676970 H12 H 0.708434720 1.136282960 0.953522430 H13 H 0.256954420 1.282806910 0.773624000 H14 H 0.433143490 1.499167320 0.780771710 #END data_TH5_02552 loop_ _symmetry_equiv_pos_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 12.7879 _cell_length_b 25.4774 _cell_length_c 9.9683 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.795981090 0.126385730 0.844634510 C2 C 1.117969560 0.171425140 0.896169470 C3 C 0.758297470 0.029998800 0.772879230 C4 C 0.767865600 -0.023552190 0.802478060 C5 C 0.960457860 0.128564190 0.969646940 C6 C 0.818518390 -0.039602730 0.920251780 C7 C 1.067317060 0.187477370 0.778398720 C8 C 0.859658720 -0.002119230 1.008547430 C9 C 0.743596830 0.147342650 0.971639620 C10 C 0.962518340 0.173906320 0.756443500 C11 C 0.889726220 0.096681190 1.062600120 C12 C 0.849874990 0.050652310 0.978558950 C13 C 0.617435990 0.194778330 1.103313080 C14 C 0.799128760 0.066731900 0.860573670 C15 C 0.655720880 0.178884550 0.978024360 C16 C 0.909714300 0.144644270 0.851661910 C17 C 1.063878190 0.141785390 0.992114890 C18 C 0.757083710 0.146772350 1.213692660 C19 C 0.794343120 0.131264840 1.089626780 C20 C 0.668092200 0.178731130 1.221086520 C21 C 0.540414120 0.226869900 1.362322990 C22 C 0.484924620 0.244450470 1.233307020 C23 C 1.227300400 0.232419100 0.697160910 C24 C 1.282791950 0.214830170 0.826170260 C25 C 0.788691320 -0.133417250 0.865859630 C26 C 0.733210470 -0.115834500 0.736837660 N1 N 0.728134310 -0.062183330 0.717529020 N2 N 0.826257100 -0.093275730 0.945671060 N3 N 0.529174890 0.226557090 1.115392870 N4 N 0.627306200 0.195472830 1.343537540 N5 N 1.124138200 0.216904780 0.685702410 N6 N 1.222256170 0.185813530 0.913845170 O1 O 0.408093470 0.271969440 1.235563760 O2 O 0.509800990 0.239734600 1.472064060 O3 O 1.271238200 0.257992170 0.612205140 O4 O 1.372964660 0.225743790 0.848688250 O5 O 0.798514810 -0.179163050 0.894806920 O6 O 0.696820230 -0.146931610 0.658285080 H1 H 0.756596540 0.138867380 0.753056940 H2 H 0.718939800 0.042008170 0.681444230 H3 H 0.898726950 -0.014960020 1.099447140 H4 H 0.924034570 0.186528420 0.664935440 H5 H 0.929117580 0.084201800 1.154174890 H6 H 0.615926360 0.191525330 0.887460390 H7 H 1.103813800 0.129558650 1.082947470 H8 H 0.795717360 0.134569090 1.305467740 H9 H 1.088601290 0.228782230 0.600173200 H10 H 1.259876760 0.174503460 0.998404700 H11 H 0.663047090 0.184197050 1.429458260 H12 H 0.491762540 0.238463040 1.031216300 H13 H 0.691362910 -0.051191310 0.632085070 H14 H 0.862630560 -0.105465400 1.030330470 #END data_TH5_02553 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 15.3465 _cell_length_b 20.7951 _cell_length_c 36.9698 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.467388720 0.657370440 0.703956870 C2 C 0.746254560 0.638109870 0.697367080 C3 C 0.382250700 0.568823160 0.738980680 C4 C 0.368766420 0.536368640 0.771721780 C5 C 0.614401310 0.665123450 0.729096800 C6 C 0.417711330 0.552894740 0.802357600 C7 C 0.697311090 0.621585970 0.666730940 C8 C 0.480193360 0.601891130 0.800284060 C9 C 0.455068360 0.727469050 0.715304370 C10 C 0.606305400 0.626926860 0.667381770 C11 C 0.557972970 0.687955610 0.760654860 C12 C 0.493086190 0.633674350 0.767862740 C13 C 0.398588920 0.835257320 0.712497810 C14 C 0.444051550 0.617119240 0.737171740 C15 C 0.402591470 0.772641650 0.698593780 C16 C 0.565369020 0.648568230 0.698405640 C17 C 0.704246070 0.659994020 0.728687180 C18 C 0.500538120 0.805713670 0.759894270 C19 C 0.504104130 0.744026100 0.745994830 C20 C 0.447538020 0.851785100 0.743131950 C21 C 0.391604230 0.963660550 0.741675300 C22 C 0.337985010 0.945555690 0.708116130 C23 C 0.830934270 0.592981020 0.632587830 C24 C 0.884550190 0.611076900 0.666150080 C25 C 0.342418020 0.470418900 0.839401960 C26 C 0.288805680 0.452311770 0.805840780 N1 N 0.307325820 0.487327550 0.775015890 N2 N 0.402139480 0.519339740 0.834361540 N3 N 0.346754050 0.882613330 0.696694420 N4 N 0.441578560 0.914630680 0.756036600 N5 N 0.741813520 0.600039330 0.636167630 N6 N 0.836624080 0.632053680 0.695512720 O1 O 0.291591730 0.983885110 0.692930840 O2 O 0.389869590 1.017069810 0.754452160 O3 O 0.864739890 0.573964920 0.605111220 O4 O 0.963023580 0.607129470 0.666636690 O5 O 0.332714410 0.443568260 0.868072180 O6 O 0.234441880 0.410370900 0.806548940 H1 H 0.429332370 0.644520750 0.680134730 H2 H 0.344013500 0.555659890 0.715424520 H3 H 0.517736030 0.614311010 0.824158310 H4 H 0.569025120 0.614008980 0.643520290 H5 H 0.596035250 0.700804590 0.784475480 H6 H 0.364439260 0.760343480 0.674866500 H7 H 0.742742080 0.672663730 0.752256360 H8 H 0.538171050 0.819004260 0.783595110 H9 H 0.707342660 0.587930980 0.613833850 H10 H 0.872839690 0.643805750 0.717426990 H11 H 0.476548340 0.927279590 0.778140830 H12 H 0.311036740 0.871393650 0.674552070 H13 H 0.271491220 0.474851510 0.753120230 H14 H 0.436986400 0.530736210 0.856713360 #END data_TH5_02554 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.6711 _cell_length_b 24.7058 _cell_length_c 37.768 _cell_angle_alpha 90.0 _cell_angle_beta 19.7226 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.350978400 0.868230990 0.052656750 C2 C 0.864475210 0.918491600 -0.269715360 C3 C 0.139940680 0.807524140 0.127886790 C4 C 0.117730780 0.758866690 0.121311470 C5 C 0.668622800 0.852593650 -0.136362080 C6 C 0.260019840 0.720873800 0.043541730 C7 C 0.722190700 0.956485090 -0.191947090 C8 C 0.424669080 0.731499340 -0.027735790 C9 C 0.405147220 0.847971310 0.060174180 C10 C 0.552149090 0.942291410 -0.085743990 C11 C 0.614317040 0.797917420 -0.091274120 C12 C 0.445440350 0.779625380 -0.020689890 C13 C 0.394665150 0.840885190 0.129324900 C14 C 0.302892690 0.817686460 0.057221780 C15 C 0.328795260 0.863456060 0.133346980 C16 C 0.526079410 0.890655300 -0.058453070 C17 C 0.836875010 0.866263400 -0.241365610 C18 C 0.613532140 0.787435950 -0.022278270 C19 C 0.547698360 0.809911140 -0.017738440 C20 C 0.536962110 0.802895290 0.051551400 C21 C 0.532802850 0.793808450 0.119196860 C22 C 0.376927040 0.835426230 0.204392100 C23 C 0.917425980 1.026193720 -0.325765670 C24 C 1.073290180 0.984571250 -0.410959200 C25 C 0.075838040 0.658472770 0.105944630 C26 C -0.080028740 0.700094510 0.191133150 N1 N -0.043666630 0.746616580 0.190547420 N2 N 0.231966860 0.673019480 0.039896090 N3 N 0.322563380 0.855080880 0.201157830 N4 N 0.598219020 0.781490240 0.050496170 N5 N 0.755720590 1.007961670 -0.223723510 N6 N 1.031349540 0.934364860 -0.374370820 O1 O 0.307480290 0.849760470 0.269342650 O2 O 0.593195010 0.773463570 0.113182050 O3 O 0.935925090 1.071568920 -0.347065040 O4 O 1.221636450 0.995267380 -0.503235470 O5 O 0.061930950 0.616123690 0.097738750 O6 O -0.223787420 0.692424520 0.253894280 H1 H 0.240341860 0.897774290 0.113126560 H2 H 0.028938970 0.836663300 0.188386190 H3 H 0.533963380 0.701818450 -0.087643470 H4 H 0.442905770 0.972005540 -0.026157350 H5 H 0.724962780 0.768377200 -0.151749880 H6 H 0.218592850 0.892832000 0.193870920 H7 H 0.947925280 0.837156470 -0.302181990 H8 H 0.723638830 0.757995730 -0.082165990 H9 H 0.654271090 1.035834710 -0.168446950 H10 H 1.135392150 0.907363270 -0.431412210 H11 H 0.700900140 0.754007700 -0.005204700 H12 H 0.219745010 0.882470990 0.257774590 H13 H -0.147635870 0.773666360 0.247122570 H14 H 0.333490970 0.645194390 -0.015840420 #END data_TH5_02555 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.0712 _cell_length_b 7.5824 _cell_length_c 53.1373 _cell_angle_alpha 90.0 _cell_angle_beta 46.0134 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.985350470 0.200659780 0.631655470 C2 C 1.190701150 0.224829570 0.672918210 C3 C 1.161594680 0.108443510 0.566484290 C4 C 1.257469450 -0.020055720 0.540700110 C5 C 1.084135990 0.065905630 0.654637270 C6 C 1.282964780 -0.179701620 0.549312730 C7 C 1.165201600 0.384475150 0.664306960 C8 C 1.212616030 -0.211012800 0.583718180 C9 C 0.837296650 0.096387420 0.659547930 C10 C 1.098696700 0.384322620 0.650773900 C11 C 1.032535450 -0.094798490 0.647595240 C12 C 1.118166140 -0.083471250 0.609004090 C13 C 0.565900300 0.033891860 0.700966260 C14 C 1.092622270 0.076461740 0.600376050 C15 C 0.690000840 0.145235030 0.675774080 C16 C 1.058593640 0.225839280 0.646009630 C17 C 1.149720650 0.064857550 0.668006570 C18 C 0.741012790 -0.174211000 0.693011300 C19 C 0.862836430 -0.063544540 0.668177230 C20 C 0.591392840 -0.125747740 0.709580820 C21 C 0.312843300 -0.197646840 0.752673430 C22 C 0.284916670 -0.022765490 0.743237460 C23 C 1.273822470 0.555766050 0.682754970 C24 C 1.301769740 0.380877180 0.692185380 C25 C 1.454116000 -0.286639320 0.488200820 C26 C 1.426196460 -0.111747400 0.478765490 N1 N 1.329805660 0.005484800 0.506149440 N2 N 1.379196330 -0.303769670 0.522832880 N3 N 0.415188450 0.076816780 0.718101340 N4 N 0.464571010 -0.232426080 0.734789960 N5 N 1.207750130 0.540459150 0.669622310 N6 N 1.257133630 0.231205880 0.686306370 O1 O 0.157760970 0.023542570 0.756932180 O2 O 0.208957540 -0.297047830 0.774224670 O3 O 1.307516470 0.696201290 0.686617820 O4 O 1.358764600 0.375605970 0.703900860 O5 O 1.535949470 -0.400483220 0.466725490 O6 O 1.484781680 -0.079874850 0.449428450 H1 H 0.965525400 0.324798110 0.624959250 H2 H 1.142613300 0.231580360 0.559542740 H3 H 1.233114100 -0.335038130 0.590110080 H4 H 1.079453180 0.508637510 0.644190930 H5 H 1.052364180 -0.218929650 0.654292540 H6 H 0.669017260 0.268526720 0.669296110 H7 H 1.169945050 -0.057993940 0.674758430 H8 H 0.759497430 -0.298075370 0.699870890 H9 H 1.190034770 0.656796120 0.663526320 H10 H 1.276256940 0.116969310 0.692644730 H11 H 0.481181550 -0.348124720 0.741284120 H12 H 0.394979200 0.191690920 0.712156840 H13 H 1.312505950 0.120142130 0.499533250 H14 H 1.398705450 -0.419691820 0.528655990 #END data_TH5_02556 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.4998 _cell_length_b 23.4825 _cell_length_c 12.3236 _cell_angle_alpha 90.0 _cell_angle_beta 105.7763 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.185536950 0.458299410 0.512896560 C2 C 0.214278250 0.304405750 0.710200150 C3 C 0.272850380 0.530204110 0.545492880 C4 C 0.331289600 0.540513120 0.543505900 C5 C 0.225921290 0.362455250 0.556839490 C6 C 0.364363250 0.497149750 0.511375900 C7 C 0.181203080 0.347767550 0.742328280 C8 C 0.339032920 0.443431710 0.481202740 C9 C 0.157743360 0.436722350 0.393157530 C10 C 0.170504650 0.398763000 0.681096870 C11 C 0.246746670 0.378045520 0.453433910 C12 C 0.281328210 0.433620770 0.483402170 C13 C 0.086302490 0.431257110 0.211879870 C14 C 0.248194400 0.477062860 0.515588050 C15 C 0.105787860 0.455697930 0.319353530 C16 C 0.192787570 0.405896060 0.589027100 C17 C 0.236690010 0.311991460 0.616804260 C18 C 0.171964810 0.368922550 0.255063510 C19 C 0.190875440 0.393279020 0.360970230 C20 C 0.119373470 0.387891170 0.179751980 C21 C 0.047286370 0.380232850 -0.008610420 C22 C 0.011057430 0.427736950 0.026585800 C23 C 0.167642420 0.289955410 0.901898880 C24 C 0.203880100 0.242455610 0.866709650 C25 C 0.451569720 0.560518430 0.538682190 C26 C 0.415340250 0.608019930 0.573888070 N1 N 0.358262960 0.593289900 0.572861270 N2 N 0.422331700 0.509289180 0.510623210 N3 N 0.034265970 0.448803190 0.134268340 N4 N 0.098328400 0.364795280 0.072033560 N5 N 0.159768100 0.338386350 0.835777230 N6 N 0.223834580 0.254386830 0.773534990 O1 O -0.034453330 0.445215490 -0.035897430 O2 O 0.031963770 0.358142500 -0.100422510 O3 O 0.147593390 0.285013310 0.981804380 O4 O 0.214027920 0.197943080 0.917306030 O5 O 0.502024220 0.567746300 0.535955730 O6 O 0.435612600 0.654821350 0.600504090 H1 H 0.159818950 0.492016440 0.537880970 H2 H 0.247629590 0.564064690 0.570490030 H3 H 0.365018560 0.410156100 0.456461750 H4 H 0.144848950 0.432063070 0.706676480 H5 H 0.272463760 0.344325720 0.428455820 H6 H 0.079858230 0.489242980 0.343389680 H7 H 0.262238140 0.278155740 0.592637080 H8 H 0.197236000 0.335326940 0.229359480 H9 H 0.135804170 0.369314110 0.859989550 H10 H 0.247644200 0.222690390 0.751349930 H11 H 0.121737760 0.333445200 0.047629300 H12 H 0.009908330 0.480080250 0.156270850 H13 H 0.334933040 0.625022130 0.596265150 H14 H 0.446767100 0.478395880 0.487610490 #END data_TH5_02557 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 15.3007 _cell_length_b 34.7012 _cell_length_c 10.6486 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.497578470 0.400989750 0.611975290 C2 C 0.591600380 0.487297500 0.869076800 C3 C 0.584197690 0.391234030 0.404031260 C4 C 0.663715340 0.381776220 0.346489270 C5 C 0.598029440 0.424601220 0.773169350 C6 C 0.736749050 0.372600910 0.420134030 C7 C 0.518565460 0.496472580 0.795436560 C8 C 0.730342180 0.372874960 0.551397350 C9 C 0.482422660 0.366055820 0.696667280 C10 C 0.485218200 0.469456150 0.710180380 C11 C 0.632743030 0.384009250 0.748272010 C12 C 0.651613440 0.382244310 0.607419560 C13 C 0.403631740 0.313026710 0.788036200 C14 C 0.578447250 0.391435450 0.533641620 C15 C 0.406840960 0.344353870 0.705135620 C16 C 0.524863800 0.433793130 0.699393640 C17 C 0.631366620 0.451095740 0.857543410 C18 C 0.552978830 0.325995950 0.852511300 C19 C 0.555587150 0.356864570 0.770449060 C20 C 0.476662610 0.303852810 0.861687470 C21 C 0.398869400 0.248760360 0.959303260 C22 C 0.318866150 0.258810830 0.878624730 C23 C 0.508508380 0.561525300 0.890870220 C24 C 0.588521310 0.551475550 0.971533080 C25 C 0.828066600 0.362226330 0.230668270 C26 C 0.748062690 0.372280570 0.149993530 N1 N 0.673057600 0.381145440 0.216263240 N2 N 0.814534390 0.363372260 0.358922330 N3 N 0.329094760 0.290217730 0.800204480 N4 N 0.470565610 0.272447480 0.942881610 N5 N 0.481091000 0.532822490 0.809999610 N6 N 0.622564480 0.515047950 0.952658500 O1 O 0.251977450 0.240430230 0.883878280 O2 O 0.398637340 0.222002650 1.031753890 O3 O 0.472458070 0.592390130 0.898137410 O4 O 0.619138560 0.573969250 1.045991250 O5 O 0.897667320 0.353945740 0.184590930 O6 O 0.751011560 0.372380400 0.036703170 H1 H 0.440788690 0.408124850 0.554713790 H2 H 0.528053300 0.398291070 0.346160700 H3 H 0.787271060 0.365728590 0.607543490 H4 H 0.428653440 0.476848010 0.653613570 H5 H 0.689532110 0.376876850 0.805538510 H6 H 0.349943950 0.351211400 0.648541740 H7 H 0.687872210 0.444281480 0.914995790 H8 H 0.609149430 0.318650690 0.909947160 H9 H 0.428305290 0.539862270 0.757460460 H10 H 0.675265300 0.508837170 1.006468390 H11 H 0.522782360 0.265470030 0.996668520 H12 H 0.275831850 0.296492900 0.747630470 H13 H 0.620886080 0.387712980 0.161841370 H14 H 0.867840520 0.356683770 0.410861130 #END data_TH5_02558 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.3842 _cell_length_b 15.2406 _cell_length_c 30.0878 _cell_angle_alpha 90.0 _cell_angle_beta 37.1876 _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 0.029422430 0.336840100 0.721834080 C2 C 0.465593900 0.157546750 0.557562250 C3 C 0.063477610 0.451637270 0.774149980 C4 C 0.160328140 0.522172380 0.760050640 C5 C 0.326505770 0.299216490 0.596492150 C6 C 0.311474680 0.553920830 0.688169780 C7 C 0.314447070 0.125796930 0.629441630 C8 C 0.365931710 0.515165750 0.630312960 C9 C -0.012514410 0.369769340 0.688744280 C10 C 0.168591610 0.181325580 0.685083440 C11 C 0.309152840 0.395596380 0.588802530 C12 C 0.269578330 0.445575180 0.644714560 C13 C -0.193614120 0.403012700 0.684267150 C14 C 0.118156480 0.413770510 0.716725590 C15 C -0.177878800 0.370375720 0.722469840 C16 C 0.175087270 0.267410090 0.668501890 C17 C 0.471048930 0.244859150 0.541245810 C18 C 0.124570200 0.433896350 0.578631800 C19 C 0.138906180 0.401572350 0.616732320 C20 C -0.042467030 0.434755470 0.612384760 C21 C -0.222067370 0.470516560 0.604408840 C22 C -0.387641390 0.435740770 0.683151970 C23 C 0.450726960 -0.021725690 0.592673910 C24 C 0.616311500 0.013057650 0.513933190 C25 C 0.362049220 0.667127840 0.729460990 C26 C 0.196482130 0.632343940 0.808202840 N1 N 0.111008290 0.562697300 0.815914290 N2 N 0.403801360 0.624197690 0.676671410 N3 N -0.357097260 0.405120430 0.715693660 N4 N -0.064300920 0.466607840 0.576445520 N5 N 0.314807390 0.038503000 0.643184840 N6 N 0.607592300 0.100004260 0.503943690 O1 O -0.533750100 0.435392330 0.714074590 O2 O -0.230240630 0.499154320 0.569734930 O3 O 0.440992100 -0.096506290 0.608873950 O4 O 0.744538220 -0.032740630 0.464534190 O5 O 0.448953000 0.727720610 0.715122730 O6 O 0.145456390 0.663951100 0.859466220 H1 H -0.088104030 0.312151200 0.777725860 H2 H -0.053335580 0.427561270 0.829993400 H3 H 0.483130880 0.540240610 0.574869320 H4 H 0.052230840 0.156095890 0.740547060 H5 H 0.426684940 0.420278760 0.532908890 H6 H -0.295717720 0.345956170 0.778094440 H7 H 0.588692180 0.268783170 0.485422580 H8 H 0.240741170 0.458620360 0.522966150 H9 H 0.206576630 0.014637010 0.694832830 H10 H 0.717663640 0.121996350 0.451779690 H11 H 0.043644490 0.489754570 0.524508840 H12 H -0.467444380 0.382411900 0.767571090 H13 H 0.002155270 0.540480460 0.868107550 H14 H 0.513231570 0.647841350 0.625051570 #END data_TH5_02559 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.2516 _cell_length_b 23.7696 _cell_length_c 13.3782 _cell_angle_alpha 90.0 _cell_angle_beta 122.4583 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.206122790 0.781588610 0.650957400 C2 C -0.159443960 0.679784900 0.545474700 C3 C 0.194329370 0.887384140 0.695103210 C4 C 0.176745320 0.927352820 0.763138750 C5 C 0.050869800 0.728254720 0.691758530 C6 C 0.154227130 0.909850160 0.851753140 C7 C -0.136924440 0.697285440 0.456860990 C8 C 0.149265110 0.852360710 0.872422080 C9 C 0.326992120 0.745961150 0.746641250 C10 C -0.019597130 0.730494680 0.486226160 C11 C 0.164446640 0.749195580 0.814956590 C12 C 0.166716770 0.813195050 0.804861150 C13 C 0.549772950 0.697762210 0.845911900 C14 C 0.189278510 0.830729380 0.716088200 C15 C 0.448699420 0.730819460 0.751544590 C16 C 0.073428490 0.745788100 0.602984440 C17 C -0.064659350 0.695473390 0.663550550 C18 C 0.403635090 0.695790600 0.928857760 C19 C 0.304431570 0.728424890 0.835414030 C20 C 0.527251460 0.680256100 0.934521940 C21 C 0.755838810 0.629760710 1.041000720 C22 C 0.780507790 0.648936220 0.943929930 C23 C -0.352641940 0.648132020 0.301930080 C24 C -0.377318710 0.628964900 0.399002660 C25 C 0.140211880 1.008628440 0.904374840 C26 C 0.164868490 1.027801850 0.807294680 N1 N 0.180883720 0.984962370 0.745622510 N2 N 0.137260380 0.951057710 0.917279160 N3 N 0.674236100 0.681330960 0.855104110 N4 N 0.630605800 0.647417210 1.026752680 N5 N -0.233911320 0.680696500 0.340589550 N6 N -0.277528010 0.646791480 0.512247300 O1 O 0.885613790 0.636416040 0.945713460 O2 O 0.840403740 0.601273830 1.123665250 O3 O -0.431869190 0.635469510 0.199268980 O4 O -0.477113750 0.600339690 0.377213640 O5 O 0.124557460 1.041773210 0.964774600 O6 O 0.169742010 1.076920680 0.786805120 H1 H 0.223630650 0.795196870 0.582051710 H2 H 0.211707760 0.901377850 0.626725110 H3 H 0.131773100 0.839257100 0.941233750 H4 H -0.003136200 0.743820300 0.416954910 H5 H 0.146929990 0.735584790 0.883855890 H6 H 0.467159220 0.744149300 0.683407240 H7 H -0.083058020 0.681700380 0.731474550 H8 H 0.387225340 0.682016460 0.997907250 H9 H -0.219037370 0.693011320 0.275631760 H10 H -0.295183110 0.633834670 0.575271410 H11 H 0.615822490 0.634458310 1.091401680 H12 H 0.691971350 0.693649820 0.791768470 H13 H 0.197040400 0.998242120 0.681930530 H14 H 0.120911240 0.939059800 0.981579160 #END data_TH5_02560 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.4055 _cell_length_b 13.224 _cell_length_c 21.0818 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.252515030 0.601021290 0.276162780 C2 C 0.449062290 0.731695940 0.323625990 C3 C 0.159005150 0.596022820 0.364613000 C4 C 0.117791400 0.650312110 0.407261570 C5 C 0.329100060 0.744416170 0.296028920 C6 C 0.122254990 0.756034100 0.409853720 C7 C 0.444600030 0.625975010 0.321031800 C8 C 0.167938390 0.807576910 0.369801510 C9 C 0.234642440 0.651690330 0.213101900 C10 C 0.381874970 0.579422660 0.305818550 C11 C 0.260776840 0.796682800 0.280960090 C12 C 0.208428180 0.753405870 0.327852010 C13 C 0.200892240 0.661683200 0.103490600 C14 C 0.203955500 0.647492930 0.325254300 C15 C 0.215676990 0.603777410 0.157465300 C16 C 0.324629130 0.638504100 0.293431520 C17 C 0.390804900 0.790980000 0.311008420 C18 C 0.224615810 0.815328790 0.162649230 C19 C 0.239116460 0.757603510 0.215697680 C20 C 0.205360320 0.767404380 0.106080940 C21 C 0.170773190 0.782653150 -0.006778850 C22 C 0.165881020 0.666839940 -0.009617080 C23 C 0.568050380 0.607915680 0.349343190 C24 C 0.572937180 0.723730240 0.352190810 C25 C 0.033662820 0.763885520 0.494519870 C26 C 0.028777210 0.648070450 0.491683740 N1 N 0.071650600 0.602165880 0.447978230 N2 N 0.080297750 0.806963410 0.453000640 N3 N 0.181541190 0.617205140 0.046235430 N4 N 0.190199170 0.822002900 0.051252810 N5 N 0.503844580 0.569983240 0.333927550 N6 N 0.512490180 0.774778710 0.338947340 O1 O 0.149476200 0.622810580 -0.057453610 O2 O 0.158432290 0.835109190 -0.052247360 O3 O 0.617078920 0.554298660 0.359890470 O4 O 0.626034630 0.766601190 0.365118150 O5 O -0.000956680 0.813286790 0.530622670 O6 O -0.009907550 0.600981070 0.525428230 H1 H 0.249046080 0.518814750 0.274146660 H2 H 0.155151640 0.514195640 0.362982420 H3 H 0.170997640 0.889429280 0.372186870 H4 H 0.378972820 0.497524460 0.303939660 H5 H 0.264251280 0.878888800 0.282976950 H6 H 0.212062820 0.521983100 0.154955460 H7 H 0.394812900 0.872761940 0.313141010 H8 H 0.227920300 0.897214140 0.164149720 H9 H 0.501416750 0.493554880 0.332233950 H10 H 0.516505070 0.851040110 0.341005140 H11 H 0.193198680 0.898413630 0.052397550 H12 H 0.178095990 0.540925560 0.043637070 H13 H 0.067863760 0.525837740 0.446656720 H14 H 0.082951020 0.883326310 0.455418300 #END data_TH5_02561 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.8461 _cell_length_b 7.5591 _cell_length_c 20.6931 _cell_angle_alpha 90.0 _cell_angle_beta 84.4559 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.208248310 0.790952430 0.747937970 C2 C 0.418729210 0.826670300 0.628067390 C3 C 0.087063750 0.738915450 0.689930990 C4 C 0.048065750 0.630061630 0.649780660 C5 C 0.315393040 0.661983670 0.681679480 C6 C 0.080772380 0.472102360 0.625344580 C7 C 0.386024830 0.984628400 0.652504810 C8 C 0.152511950 0.422834670 0.641031640 C9 C 0.225918880 0.662194280 0.801369760 C10 C 0.317533270 0.980725440 0.691779440 C11 C 0.268780000 0.498615560 0.702713490 C12 C 0.190610410 0.531048940 0.680688520 C13 C 0.232435060 0.556644600 0.910347280 C14 C 0.157843990 0.689291960 0.705169810 C15 C 0.212792650 0.688854270 0.867615740 C16 C 0.282628470 0.820227410 0.706159870 C17 C 0.382978720 0.664636630 0.642879010 C18 C 0.278247010 0.372781620 0.818719780 C19 C 0.258687320 0.503951450 0.776889890 C20 C 0.265146410 0.398690690 0.885911900 C21 C 0.273385870 0.282493170 0.997098040 C22 C 0.237554470 0.455527570 1.023865940 C23 C 0.491020070 1.161774610 0.598397830 C24 C 0.526843530 0.988736750 0.571622240 C25 C -0.030844590 0.403683170 0.567091070 C26 C -0.066670850 0.576728700 0.593855690 N1 N -0.023397040 0.673876500 0.632917470 N2 N 0.039960250 0.367889630 0.585580400 N3 N 0.220423590 0.576766940 0.977524540 N4 N 0.283793120 0.270789130 0.930189410 N5 N 0.423548550 1.142768970 0.636533220 N6 N 0.486904660 0.836782300 0.589199390 O1 O 0.225389440 0.482740780 1.081409090 O2 O 0.291059840 0.165537960 1.032340310 O3 O 0.520100430 1.303886520 0.586735130 O4 O 0.585764430 0.986687560 0.537645630 O5 O -0.062644290 0.306484520 0.532354680 O6 O -0.128315530 0.623709810 0.581412520 H1 H 0.182818460 0.913779000 0.766938820 H2 H 0.061238940 0.860917780 0.708593950 H3 H 0.177324990 0.300287100 0.621859340 H4 H 0.292691320 1.103761490 0.710447820 H5 H 0.294214760 0.375796220 0.683710660 H6 H 0.187500330 0.810642840 0.887033200 H7 H 0.408773750 0.543116830 0.623716870 H8 H 0.303600140 0.250023840 0.800305760 H9 H 0.400617190 1.257924280 0.653827940 H10 H 0.511203800 0.723803270 0.571195980 H11 H 0.307454730 0.156022840 0.913266380 H12 H 0.196849850 0.690137680 0.995892570 H13 H -0.047738570 0.787565430 0.650188450 H14 H 0.062851150 0.253433410 0.567565060 #END data_TH5_02562 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.0834 _cell_length_b 19.7216 _cell_length_c 32.0622 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.922885520 0.893348940 0.632258640 C2 C 0.743989570 0.716942620 0.673616920 C3 C 1.056908140 0.950481510 0.685207970 C4 C 1.150233770 0.944108250 0.710851040 C5 C 0.908641290 0.772736830 0.649118320 C6 C 1.207796290 0.882461580 0.712610640 C7 C 0.686425640 0.778587880 0.671856060 C8 C 1.172091440 0.827123280 0.688730050 C9 C 0.968749200 0.871444700 0.589917750 C10 C 0.740609820 0.837605900 0.658622000 C11 C 1.029416160 0.779257860 0.635515200 C12 C 1.079899140 0.833851400 0.663506020 C13 C 1.005390820 0.878662970 0.516308550 C14 C 1.022233910 0.895609930 0.661742610 C15 C 0.958132080 0.905850830 0.552545630 C16 C 0.850974280 0.834493930 0.647355210 C17 C 0.855799690 0.714247680 0.662144810 C18 C 1.073305670 0.782490920 0.556065010 C19 C 1.026412500 0.809685230 0.591679960 C20 C 1.062946580 0.817014280 0.518067210 C21 C 1.103420180 0.821573300 0.442276920 C22 C 1.040366870 0.889105600 0.440350120 C23 C 0.514004180 0.723958180 0.697017600 C24 C 0.577066740 0.656428450 0.698950270 C25 C 1.342409980 0.929561460 0.763322550 C26 C 1.279347040 0.997091390 0.761397480 N1 N 1.188669970 0.997815680 0.735136730 N2 N 1.300175560 0.878397620 0.738546040 N3 N 0.997128760 0.911268950 0.477850000 N4 N 1.108619310 0.791844740 0.481256580 N5 N 0.575298020 0.778918230 0.683557560 N6 N 0.686804110 0.659502030 0.686965080 O1 O 1.029675960 0.920332320 0.408216910 O2 O 1.145276060 0.796544530 0.411750600 O3 O 0.417670580 0.728314650 0.706631770 O4 O 0.533276370 0.604525890 0.710179460 O5 O 1.423110850 0.922087870 0.785038470 O6 O 1.307501080 1.045877440 0.781512830 H1 H 0.878123970 0.941282710 0.630890190 H2 H 1.012939700 0.998426680 0.684070850 H3 H 1.217239130 0.779625570 0.690319090 H4 H 0.695291490 0.885069450 0.657373160 H5 H 1.074170130 0.731321480 0.636884450 H6 H 0.913745970 0.953607230 0.550845340 H7 H 0.899600730 0.666269200 0.663619030 H8 H 1.118027110 0.734800950 0.557087510 H9 H 0.532638560 0.823064360 0.682446280 H10 H 0.727285920 0.614616950 0.688399900 H11 H 1.150429520 0.747375970 0.482038950 H12 H 0.955801130 0.955833200 0.476091560 H13 H 1.147940440 1.042651330 0.734196440 H14 H 1.342589960 0.834202140 0.740143720 #END data_TH5_02563 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 15.9138 _cell_length_b 8.9284 _cell_length_c 21.6124 _cell_angle_alpha 90.0 _cell_angle_beta 92.0347 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.726884140 0.332246950 0.506262920 C2 C 0.836813260 -0.017781680 0.398557520 C3 C 0.582653270 0.277222010 0.554662400 C4 C 0.536322790 0.187847450 0.594414400 C5 C 0.802652720 0.095963370 0.495375430 C6 C 0.575424240 0.068917540 0.626504580 C7 C 0.797715020 0.101149100 0.366467150 C8 C 0.660896150 0.039235090 0.618874850 C9 C 0.799979660 0.383051070 0.549025230 C10 C 0.760899760 0.218085380 0.399208650 C11 C 0.799250430 0.112140620 0.565652050 C12 C 0.706153650 0.127996750 0.579547900 C13 C 0.896546210 0.555970240 0.598827220 C14 C 0.666981900 0.247143520 0.547400700 C15 C 0.828299230 0.528249420 0.557669060 C16 C 0.763481960 0.215107490 0.463227180 C17 C 0.839140590 -0.019904550 0.463424340 C18 C 0.906548880 0.290267980 0.621877460 C19 C 0.839154230 0.263905880 0.581171920 C20 C 0.935651690 0.437040530 0.630914210 C21 C 1.037012690 0.609714890 0.683755350 C22 C 0.994176210 0.739996640 0.648603730 C23 C 0.831113760 -0.010514650 0.265166880 C24 C 0.873938170 -0.140807530 0.300320980 C25 C 0.442567370 0.002202480 0.676452720 C26 C 0.399731700 0.132478360 0.641295280 N1 N 0.451179260 0.213302800 0.603394400 N2 N 0.526923170 -0.017082230 0.665556680 N3 N 0.927575140 0.700159820 0.609239240 N4 N 1.003330350 0.469773990 0.671394770 N5 N 0.796877860 0.098665570 0.301945150 N6 N 0.872622830 -0.131712360 0.364108400 O1 O 1.017418570 0.867910060 0.655146210 O2 O 1.095932530 0.629092600 0.719590970 O3 O 0.827845220 -0.004681400 0.209327450 O4 O 0.906338590 -0.243533820 0.273769530 O5 O 0.404776620 -0.077296520 0.711076550 O6 O 0.326250880 0.161507560 0.646623220 H1 H 0.696481480 0.424723060 0.481309250 H2 H 0.551783720 0.369016860 0.530039010 H3 H 0.690562150 -0.053103820 0.643931560 H4 H 0.730788300 0.309624080 0.373921110 H5 H 0.829655210 0.019660020 0.590601400 H6 H 0.798471680 0.621110720 0.533059290 H7 H 0.869568040 -0.112491840 0.487819860 H8 H 0.937265950 0.198999250 0.646944690 H9 H 0.768873230 0.183799940 0.278131150 H10 H 0.901080800 -0.218351670 0.386642140 H11 H 1.032207100 0.385038750 0.694898150 H12 H 0.899979560 0.787188320 0.586394490 H13 H 0.422073510 0.298779190 0.580525280 H14 H 0.554291510 -0.103361280 0.689040070 #END data_TH5_02564 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.3484 _cell_length_b 17.6068 _cell_length_c 19.4059 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.911584960 0.718527840 0.610099870 C2 C 0.766670240 0.690121160 0.443734150 C3 C 1.024843100 0.638911390 0.605732220 C4 C 1.085683290 0.620995000 0.570096160 C5 C 0.871564740 0.740337420 0.492220540 C6 C 1.100662870 0.656892540 0.507372080 C7 C 0.751688980 0.654225920 0.506458080 C8 C 1.054817030 0.710742100 0.480217530 C9 C 0.917393990 0.804796050 0.616809960 C10 C 0.797075670 0.661561300 0.562330670 C11 C 0.939307020 0.784963920 0.494014990 C12 C 0.994885310 0.728085560 0.515724220 C13 C 0.916453860 0.926175960 0.673696530 C14 C 0.979879350 0.692124250 0.578562380 C15 C 0.909438730 0.847020200 0.676377900 C16 C 0.856557400 0.704375860 0.555057430 C17 C 0.827053660 0.733392280 0.436814700 C18 C 0.939405600 0.918853840 0.550864870 C19 C 0.932398130 0.840759240 0.553972090 C20 C 0.931428570 0.962074410 0.610972140 C21 C 0.931168370 1.088867440 0.666674540 C22 C 0.914761750 1.049542450 0.735385960 C23 C 0.642856290 0.600797620 0.459419370 C24 C 0.659271040 0.640114210 0.390704800 C25 C 1.210414180 0.585237150 0.495699540 C26 C 1.194001790 0.545908360 0.564408680 N1 N 1.132747630 0.567785880 0.595183360 N2 N 1.161764860 0.637322960 0.473677780 N3 N 0.908949640 0.971395370 0.732200590 N4 N 0.937955300 1.040936210 0.610693320 N5 N 0.691046710 0.611748580 0.511029390 N6 N 0.720064210 0.681287840 0.389526740 O1 O 0.907522000 1.084810180 0.788244230 O2 O 0.937609220 1.156895440 0.662291150 O3 O 0.591371130 0.563073830 0.467386870 O4 O 0.621466020 0.635138540 0.341421820 O5 O 1.262264050 0.571309540 0.463484120 O6 O 1.232174440 0.499208740 0.589433940 H1 H 0.899935400 0.690615170 0.658872000 H2 H 1.013735340 0.610797160 0.654249660 H3 H 1.066899590 0.738201540 0.431623020 H4 H 0.784996450 0.633540940 0.610661700 H5 H 0.950951640 0.812874830 0.445240860 H6 H 0.897842240 0.819789480 0.725195670 H7 H 0.838165870 0.760950800 0.388036450 H8 H 0.950992220 0.947201770 0.502571110 H9 H 0.679532660 0.585498130 0.556004400 H10 H 0.730190480 0.706875340 0.343909910 H11 H 0.948766080 1.067663850 0.565776040 H12 H 0.898124400 0.946276620 0.777872380 H13 H 1.122626490 0.541382960 0.640417370 H14 H 1.173282900 0.662771450 0.428325770 #END data_TH5_02565 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.7327 _cell_length_b 7.4233 _cell_length_c 46.9414 _cell_angle_alpha 90.0 _cell_angle_beta 26.3304 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.208604280 0.721296260 0.246180640 C2 C -0.176541670 0.335238800 0.377871180 C3 C 0.241419360 0.893152270 0.282422730 C4 C 0.268606830 0.883483440 0.302119300 C5 C 0.086402020 0.427830720 0.299487400 C6 C 0.290843680 0.715775520 0.307315700 C7 C -0.198777470 0.502942200 0.372673580 C8 C 0.285911370 0.557561230 0.292822940 C9 C 0.353275940 0.618158660 0.182661530 C10 C -0.077334480 0.633651550 0.330547200 C11 C 0.249756650 0.410915220 0.255798170 C12 C 0.259007010 0.568326120 0.273420960 C13 C 0.584299750 0.563404200 0.070388540 C14 C 0.236733220 0.736337490 0.268213910 C15 C 0.456690350 0.674878960 0.124402420 C16 C 0.064124870 0.595839000 0.294281430 C17 C -0.032837520 0.298060040 0.340947170 C18 C 0.501178360 0.339282840 0.134801050 C19 C 0.375550320 0.450144110 0.187867480 C20 C 0.606530920 0.395691370 0.075585390 C21 C 0.845713000 0.331412470 -0.039899730 C22 C 0.821356200 0.515131920 -0.045592110 C23 C -0.470842480 0.415334100 0.453216640 C24 C -0.446489810 0.231624980 0.458914930 C25 C 0.324690550 0.859598200 0.342526550 C26 C 0.300318050 1.043314830 0.336838990 N1 N 0.274455280 1.037372840 0.317023520 N2 N 0.317528250 0.712500430 0.327090900 N3 N 0.691986670 0.614073800 0.010549970 N4 N 0.735047830 0.289185630 0.020617740 N5 N -0.343622640 0.534105320 0.410316420 N6 N -0.300543500 0.209235980 0.420380750 O1 O 0.909531890 0.568420160 -0.095751570 O2 O 0.954196780 0.231657150 -0.085319080 O3 O -0.592879520 0.452372630 0.484196700 O4 O -0.548245300 0.115618820 0.494648030 O5 O 0.348335410 0.845755580 0.359350010 O6 O 0.303640820 1.182532170 0.348930280 H1 H 0.191311030 0.851699020 0.242140410 H2 H 0.224357470 1.023654230 0.278554190 H3 H 0.303268510 0.428416080 0.297003000 H4 H -0.095761130 0.763047910 0.326886480 H5 H 0.267038660 0.280507790 0.259841530 H6 H 0.440544400 0.804455830 0.119862600 H7 H -0.016833400 0.167808100 0.345329870 H8 H 0.519449390 0.209202060 0.138307490 H9 H -0.361416630 0.654593420 0.407079530 H10 H -0.286226440 0.087520240 0.424653860 H11 H 0.752637880 0.167716270 0.023625510 H12 H 0.677456500 0.734817090 0.006054140 H13 H 0.258584040 1.159454340 0.313505190 H14 H 0.333791810 0.592370420 0.331070560 #END data_TH5_02566 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.1736 _cell_length_b 16.726 _cell_length_c 28.3842 _cell_angle_alpha 90.0 _cell_angle_beta 129.7075 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.058012580 0.987216280 0.952486480 C2 C 0.118669180 1.229214420 0.932653520 C3 C -0.118781960 0.927979160 0.863707040 C4 C -0.188902170 0.907469640 0.801592490 C5 C 0.101135750 1.088510740 0.910362860 C6 C -0.165855830 0.920737870 0.762931110 C7 C 0.095626730 1.215946720 0.971316350 C8 C -0.072666760 0.954531680 0.786343410 C9 C 0.152322980 0.942016220 0.972699750 C10 C 0.075238610 1.138352410 0.979445370 C11 C 0.100665350 1.011773090 0.880935540 C12 C -0.003899620 0.974600090 0.847703890 C13 C 0.296760560 0.855203710 1.035238440 C14 C -0.026986820 0.961306360 0.886435400 C15 C 0.212403410 0.892341920 1.023036010 C16 C 0.078049200 1.075219090 0.949094380 C17 C 0.121350930 1.164902240 0.902078590 C18 C 0.258527460 0.918898110 0.945678290 C19 C 0.175413720 0.955310510 0.933969940 C20 C 0.319811580 0.868475890 0.996580000 C21 C 0.469764270 0.779606690 1.059229110 C22 C 0.444514920 0.765069890 1.101579010 C23 C 0.112643650 1.360358760 0.996113440 C24 C 0.137876950 1.374894280 0.953754840 C25 C -0.331688690 0.865887360 0.673663570 C26 C -0.356938220 0.851358470 0.716014690 N1 N -0.282497950 0.873729710 0.776347100 N2 N -0.237855430 0.899433200 0.701454320 N3 N 0.359794320 0.804594440 1.085344310 N4 N 0.404449700 0.830307200 1.010458310 N5 N 0.093804140 1.281674160 1.000810780 N6 N 0.138449220 1.307374620 0.925920100 O1 O 0.495464480 0.722059580 1.145852600 O2 O 0.541738390 0.748696100 1.068214430 O3 O 0.109625420 1.414193440 1.023241430 O4 O 0.155868930 1.440839860 0.945586760 O5 O -0.390111040 0.849050640 0.619919850 O6 O -0.436401120 0.822424750 0.697553960 H1 H 0.040094050 0.976900970 0.982549440 H2 H -0.137366280 0.917457920 0.893245090 H3 H -0.055573500 0.964556090 0.756024380 H4 H 0.057478590 1.128730420 1.009475640 H5 H 0.118585420 1.022094600 0.850873940 H6 H 0.195224230 0.881668110 1.053249990 H7 H 0.139273810 1.175821040 0.872253920 H8 H 0.277037030 0.928773620 0.916040900 H9 H 0.077285040 1.273023650 1.028880050 H10 H 0.155201890 1.317886290 0.898145870 H11 H 0.422050220 0.839312780 0.982954870 H12 H 0.344109900 0.794439520 1.113678180 H13 H -0.300220090 0.863802650 0.803701500 H14 H -0.222289040 0.908659900 0.672972500 #END data_TH5_02567 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.4119 _cell_length_b 15.1553 _cell_length_c 21.6581 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.283715450 0.952495910 0.995425550 C2 C 0.434941960 0.802288180 1.119256290 C3 C 0.301280500 0.924679920 0.877587300 C4 C 0.297938180 0.864515470 0.828526290 C5 C 0.320153770 0.817737880 1.051049240 C6 C 0.276376470 0.776408340 0.839536520 C7 C 0.456502410 0.890395270 1.108248270 C8 C 0.258137070 0.748373000 0.899619360 C9 C 0.198745970 0.942837860 1.023532890 C10 C 0.409425540 0.942326490 1.068339570 C11 C 0.243811520 0.789434410 1.015803090 C12 C 0.261588460 0.808187060 0.947773680 C13 C 0.069211200 0.990149070 1.063589080 C14 C 0.283187540 0.896453860 0.936743340 C15 C 0.145309370 1.010351330 1.037884100 C16 C 0.341754160 0.906003630 1.040020040 C17 C 0.366280180 0.766016640 1.090368790 C18 C 0.102166320 0.834048210 1.059922530 C19 C 0.177145980 0.854571630 1.034565330 C20 C 0.047651240 0.902042990 1.074603460 C21 C -0.086881040 0.946685420 1.116400610 C22 C -0.063261840 1.043202070 1.104336880 C23 C 0.575823140 0.878599320 1.178050670 C24 C 0.552208570 0.782077700 1.190105310 C25 C 0.290596020 0.739357450 0.728506670 C26 C 0.314222380 0.835873910 0.716446210 N1 N 0.315601510 0.889509110 0.768035480 N2 N 0.273835090 0.718833310 0.789363540 N3 N 0.013097180 1.055662500 1.078902080 N4 N -0.028666310 0.884987760 1.100240780 N5 N 0.525283390 0.923739230 1.137967470 N6 N 0.483513920 0.753066520 1.159295770 O1 O -0.108548420 1.103576750 1.116356150 O2 O -0.151850290 0.926650540 1.138459960 O3 O 0.634498310 0.912202660 1.202074380 O4 O 0.591215260 0.735263130 1.224165900 O5 O 0.287072910 0.685583480 0.687470570 O6 O 0.330391430 0.862509360 0.665363040 H1 H 0.300482050 1.021005670 0.986865900 H2 H 0.318036960 0.992738140 0.868565790 H3 H 0.241515730 0.680021590 0.907643930 H4 H 0.426646170 1.010458900 1.060130750 H5 H 0.227049680 0.720924150 1.024366170 H6 H 0.161402940 1.078773360 1.029542130 H7 H 0.350116800 0.697741320 1.099206850 H8 H 0.084880980 0.766062540 1.068634080 H9 H 0.541610220 0.987263000 1.130471750 H10 H 0.468704540 0.689337710 1.167694490 H11 H -0.045095720 0.821677250 1.108457340 H12 H 0.027810450 1.119601340 1.071217950 H13 H 0.331281880 0.952919670 0.759368660 H14 H 0.258365580 0.654996310 0.796596500 #END data_TH5_02568 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.6697 _cell_length_b 11.9933 _cell_length_c 33.7258 _cell_angle_alpha 90.0 _cell_angle_beta 81.0126 _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 0.440332330 0.561389460 0.111953520 C2 C 0.366240260 0.726992030 0.226614440 C3 C 0.323190400 0.358196250 0.109620820 C4 C 0.178248860 0.285744800 0.116334330 C5 C 0.261210250 0.660026620 0.167390660 C6 C 0.009622080 0.327419630 0.130889020 C7 C 0.534867510 0.685321510 0.212059570 C8 C -0.014238430 0.441588570 0.138746570 C9 C 0.377664690 0.648198710 0.084126490 C10 C 0.566388980 0.630675520 0.174905480 C11 C 0.128252660 0.638518670 0.138890540 C12 C 0.129534720 0.512508960 0.132038230 C13 C 0.392746530 0.766335800 0.026051760 C14 C 0.298465710 0.470759110 0.117456460 C15 C 0.469463150 0.685924630 0.048056830 C16 C 0.430141100 0.618278290 0.152809830 C17 C 0.228951410 0.714064310 0.204030800 C18 C 0.132045820 0.769326990 0.077182670 C19 C 0.208735510 0.689952440 0.098708050 C20 C 0.224125790 0.808016730 0.040607460 C21 C 0.231771280 0.931729030 -0.018574810 C22 C 0.416490740 0.886072270 -0.034519250 C23 C 0.651032980 0.752420160 0.272421300 C24 C 0.466301830 0.798060180 0.288367550 C25 C -0.122177650 0.138656090 0.130424990 C26 C 0.062549110 0.093001750 0.114483910 N1 N 0.195880300 0.171604730 0.108938230 N2 N -0.130772220 0.252333470 0.137133300 N3 N 0.479546440 0.807184930 -0.010466910 N4 N 0.152905220 0.887930220 0.017730530 N5 N 0.667501090 0.700052320 0.235526050 N6 N 0.340852000 0.780782330 0.263719180 O1 O 0.499919260 0.917319690 -0.065884670 O2 O 0.161296110 1.000998420 -0.036660160 O3 O 0.772633260 0.761947580 0.290987320 O4 O 0.433991880 0.845599200 0.320220980 O5 O -0.250219420 0.078905210 0.136597920 O6 O 0.088413190 -0.004787170 0.107379640 H1 H 0.571453720 0.528986600 0.100636710 H2 H 0.453171720 0.325084340 0.098347510 H3 H -0.145325970 0.472996240 0.150009000 H4 H 0.697407240 0.598723130 0.163911930 H5 H -0.002863680 0.670925310 0.150209850 H6 H 0.600064430 0.654202690 0.036521690 H7 H 0.098900120 0.746635310 0.215570130 H8 H 0.001585960 0.802137420 0.088183380 H9 H 0.789968920 0.670408360 0.225406550 H10 H 0.219772060 0.811313950 0.274621980 H11 H 0.031235850 0.918808400 0.027855650 H12 H 0.601419620 0.777874610 -0.021361570 H13 H 0.316859460 0.140280920 0.098426130 H14 H -0.253338490 0.281199540 0.147637530 #END data_TH5_02569 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 26.4683 _cell_length_b 15.1865 _cell_length_c 7.3104 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.904696710 0.786109550 0.946833910 C2 C 0.787742460 0.621532080 0.721838780 C3 C 0.981929990 0.708203720 1.096405570 C4 C 1.022851910 0.650562870 1.075208090 C5 C 0.869760320 0.689550550 0.710914730 C6 C 1.032011450 0.610802780 0.905361430 C7 C 0.778581820 0.661293900 0.891680740 C8 C 1.000257810 0.628639810 0.756536690 C9 C 0.914392940 0.852877910 0.794348990 C10 C 0.815349090 0.715509750 0.971265900 C11 C 0.921647730 0.712524590 0.632495420 C12 C 0.959953520 0.685607660 0.778655150 C13 C 0.924312670 0.995737360 0.656850060 C14 C 0.950778040 0.725441000 0.948807870 C15 C 0.914731510 0.943584000 0.811116610 C16 C 0.860583760 0.729382640 0.881065770 C17 C 0.833679780 0.635944140 0.631394610 C18 C 0.933054490 0.864024900 0.471244550 C19 C 0.923567230 0.813046480 0.624193050 C20 C 0.933468700 0.955978350 0.487000930 C21 C 0.944127930 1.101371280 0.337327530 C22 C 0.934096090 1.144925650 0.523388640 C23 C 0.693605710 0.593058120 0.910871070 C24 C 0.703642770 0.549493420 0.724821130 C25 C 1.106723320 0.531738580 1.027718030 C26 C 1.096686930 0.575288860 1.213782380 N1 N 1.055401440 0.630921350 1.219500680 N2 N 1.073144390 0.553899250 0.890486310 N3 N 0.925089830 1.087424560 0.666217370 N4 N 0.942824520 1.010405180 0.337192550 N5 N 0.732360330 0.645130000 0.976770010 N6 N 0.750103790 0.568112310 0.647756330 O1 O 0.934136140 1.223888100 0.542434800 O2 O 0.952534420 1.144047560 0.201372320 O3 O 0.654515000 0.582255320 0.992938410 O4 O 0.672916920 0.502387110 0.651895800 O5 O 1.141564710 0.481714340 1.004093080 O6 O 1.123163560 0.561540990 1.345179610 H1 H 0.897573160 0.817025990 1.078900750 H2 H 0.975172210 0.738639930 1.228465700 H3 H 1.007679710 0.597515050 0.625641620 H4 H 0.807880570 0.745973910 1.102795360 H5 H 0.928767470 0.681605670 0.500428390 H6 H 0.907689350 0.975019740 0.941966300 H7 H 0.840392250 0.604853480 0.499963370 H8 H 0.940187100 0.833904680 0.339129880 H9 H 0.725201560 0.673396390 1.099486440 H10 H 0.756177500 0.538946690 0.525181210 H11 H 0.949504560 0.982641060 0.213629970 H12 H 0.918539870 1.117083070 0.787958030 H13 H 1.049260180 0.659126780 1.342998340 H14 H 1.080235940 0.524688160 0.768676370 #END data_TH5_02570 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 28.6238 _cell_length_b 12.6349 _cell_length_c 15.3866 _cell_angle_alpha 90.0 _cell_angle_beta 83.694 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.151838570 0.708274240 0.565005830 C2 C 0.007642890 0.637388340 0.532720250 C3 C 0.168021370 0.873421410 0.658279750 C4 C 0.160868500 0.924746990 0.739379430 C5 C 0.073904370 0.638917950 0.616274340 C6 C 0.133432490 0.876749000 0.809586900 C7 C 0.035078720 0.685382390 0.462511880 C8 C 0.113119520 0.777377050 0.798767350 C9 C 0.171348320 0.601340880 0.590310150 C10 C 0.082234970 0.710201520 0.469469120 C11 C 0.101061780 0.619443130 0.694939310 C12 C 0.120356520 0.727276320 0.718502340 C13 C 0.224541830 0.453411580 0.582680040 C14 C 0.147842920 0.775360140 0.648168480 C15 C 0.211439590 0.552006460 0.551420910 C16 C 0.101389600 0.687001120 0.545939950 C17 C 0.027333540 0.614158860 0.609961740 C18 C 0.156537230 0.455954660 0.691901120 C19 C 0.143861880 0.553253660 0.660642540 C20 C 0.197104400 0.405409670 0.652883140 C21 C 0.250653110 0.250689020 0.648310580 C22 C 0.280708690 0.303271340 0.571404030 C23 C -0.031935720 0.686030400 0.373092390 C24 C -0.061992280 0.633462960 0.450006920 C25 C 0.145563290 1.028501930 0.906883410 C26 C 0.175615300 1.081085550 0.829971700 N1 N 0.180392070 1.023641120 0.753080350 N2 N 0.127244190 0.930663980 0.889081480 N3 N 0.264606900 0.400295490 0.545851330 N4 N 0.211455380 0.307306800 0.681843250 N5 N 0.014043700 0.707067160 0.386928410 N6 N -0.039102020 0.614087870 0.522928320 O1 O 0.315879520 0.262230720 0.536094340 O2 O 0.260788900 0.165850960 0.677082210 O3 O -0.047625460 0.707237690 0.305509990 O4 O -0.102724380 0.610886820 0.446508290 O5 O 0.138583220 1.070217480 0.977706850 O6 O 0.193668720 1.166615400 0.836714550 H1 H 0.173171350 0.745594700 0.510412960 H2 H 0.189321060 0.911263170 0.604352090 H3 H 0.091940490 0.740911080 0.853534810 H4 H 0.103167560 0.747350440 0.414736320 H5 H 0.079726140 0.582121840 0.749528220 H6 H 0.232924190 0.588484430 0.497040500 H7 H 0.005790150 0.576994390 0.663924740 H8 H 0.135542160 0.418114510 0.746209790 H9 H 0.033418120 0.741710610 0.335674490 H10 H -0.059353060 0.579422300 0.573077430 H11 H 0.191995950 0.271664930 0.732491090 H12 H 0.284771130 0.433975490 0.495100050 H13 H 0.200285050 1.059299680 0.702981810 H14 H 0.107517020 0.896996490 0.940384440 #END data_TH5_02571 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 7.3652 _cell_length_b 21.2007 _cell_length_c 18.1606 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.047131130 0.523546590 0.239919290 C2 C -0.423665910 0.602951510 0.134327620 C3 C 0.182489070 0.584495820 0.351561210 C4 C 0.155582390 0.608894520 0.422434130 C5 C -0.277976920 0.546088820 0.232542840 C6 C -0.012513360 0.601356830 0.457552570 C7 C -0.255573600 0.610487500 0.099207660 C8 C -0.153879480 0.569414330 0.421833990 C9 C -0.005308130 0.454365240 0.250411540 C10 C -0.097897210 0.585592560 0.131137010 C11 C -0.263967920 0.509596660 0.304912740 C12 C -0.126165400 0.545484540 0.351887120 C13 C 0.026827380 0.341638390 0.242887450 C14 C 0.042235410 0.553034770 0.316705820 C15 C 0.094682680 0.402249210 0.229121600 C16 C -0.109579890 0.553639680 0.197360440 C17 C -0.434266190 0.570511200 0.201414310 C18 C -0.241689320 0.387165050 0.299386890 C19 C -0.173711120 0.446813500 0.285591040 C20 C -0.141273290 0.334100180 0.278001030 C21 C -0.116006770 0.217552850 0.271896610 C22 C 0.068137270 0.225810660 0.233428800 C23 C -0.397886490 0.669441270 -0.003683110 C24 C -0.582025290 0.661190860 0.034793290 C25 C 0.096438180 0.658599770 0.568169700 C26 C 0.280576050 0.666861380 0.529696290 N1 N 0.292368410 0.640995210 0.460014570 N2 N -0.033256190 0.626394860 0.528043520 N3 N 0.122102530 0.287540980 0.222571230 N4 N -0.203537270 0.272938500 0.290589040 N5 N -0.251375800 0.643087870 0.032553390 N6 N -0.576995110 0.628484890 0.100581980 O1 O 0.158585140 0.181273940 0.214189410 O2 O -0.178955340 0.166136780 0.284716730 O3 O -0.383260010 0.697065480 -0.061508210 O4 O -0.720806200 0.681948030 0.009028730 O5 O 0.068016040 0.678958820 0.629171360 O6 O 0.405560170 0.694109140 0.558641300 H1 H 0.177835310 0.529407640 0.212610380 H2 H 0.313137140 0.590586160 0.324863280 H3 H -0.283481510 0.563837910 0.449505790 H4 H 0.031554210 0.591690110 0.103499090 H5 H -0.394678820 0.503737700 0.332216970 H6 H 0.224959790 0.407565690 0.201905000 H7 H -0.565062150 0.564937060 0.228146950 H8 H -0.371670540 0.380810910 0.326532880 H9 H -0.130956410 0.648903590 0.006540670 H10 H -0.699343980 0.623420480 0.125295470 H11 H -0.324710340 0.266747590 0.315898900 H12 H 0.243701270 0.292237550 0.197159460 H13 H 0.414498980 0.646817130 0.435350580 H14 H -0.153892180 0.621324350 0.554103970 #END data_TH5_02572 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 24.9272 _cell_length_b 14.7618 _cell_length_c 12.39 _cell_angle_alpha 90.0 _cell_angle_beta 51.8836 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.288949230 0.235763380 0.173109390 C2 C 0.174986990 -0.002294880 0.402683770 C3 C 0.251223360 0.322192450 0.046873300 C4 C 0.199538200 0.369246440 0.056705240 C5 C 0.189589010 0.159220440 0.373326520 C6 C 0.135893710 0.381862710 0.184999070 C7 C 0.238631850 -0.014911950 0.274393530 C8 C 0.123867210 0.347435870 0.303594200 C9 C 0.293536480 0.288340240 0.273453070 C10 C 0.277879910 0.060208320 0.195315370 C11 C 0.171161220 0.259111330 0.410545560 C12 C 0.175160730 0.301074540 0.292963630 C13 C 0.347467800 0.369005160 0.351971660 C14 C 0.238920710 0.288437060 0.164438180 C15 C 0.352099130 0.322023400 0.248224090 C16 C 0.253348200 0.146580830 0.244802860 C17 C 0.150521350 0.085456020 0.452037320 C18 C 0.224746640 0.347260890 0.504948330 C19 C 0.229777300 0.300976710 0.401981030 C20 C 0.283824450 0.381616260 0.480268370 C21 C 0.336435230 0.465361980 0.567201580 C22 C 0.406154070 0.451544210 0.426659600 C23 C 0.226565790 -0.181990240 0.298663720 C24 C 0.156841550 -0.168168650 0.439197070 C25 C 0.092313820 0.465725990 0.079949400 C26 C 0.162032240 0.451898950 -0.060592840 N1 N 0.209251980 0.404635420 -0.058550360 N2 N 0.085963550 0.429073720 0.189971300 N3 N 0.404891930 0.404331240 0.331939440 N4 N 0.281605340 0.428757720 0.580471280 N5 N 0.260958330 -0.103396490 0.229349660 N6 N 0.137672590 -0.078955740 0.477870020 O1 O 0.458174410 0.480116980 0.401486850 O2 O 0.330370880 0.505460150 0.659106890 O3 O 0.249377500 -0.256487800 0.252680190 O4 O 0.121560400 -0.231150620 0.510288130 O5 O 0.046524560 0.505843220 0.092585600 O6 O 0.174325740 0.480488290 -0.165049330 H1 H 0.338437620 0.225951210 0.073353010 H2 H 0.300310610 0.312800540 -0.052935530 H3 H 0.074418010 0.357572890 0.402409870 H4 H 0.327079640 0.049697180 0.096137920 H5 H 0.121672430 0.268916290 0.510303730 H6 H 0.401614660 0.312632290 0.149269190 H7 H 0.101186790 0.094478670 0.551487140 H8 H 0.175728240 0.357393240 0.604625690 H9 H 0.306823000 -0.113576340 0.136904380 H10 H 0.091614440 -0.070912190 0.570705980 H11 H 0.236003830 0.438403190 0.673636320 H12 H 0.451209320 0.395752910 0.239815050 H13 H 0.254947550 0.396048400 -0.151912560 H14 H 0.039742160 0.438717690 0.281899960 #END data_TH5_02573 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 25.0801 _cell_length_b 25.0801 _cell_length_c 25.0801 _cell_angle_alpha 117.5195 _cell_angle_beta 117.5195 _cell_angle_gamma 117.5195 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.541644710 0.889020120 0.406899260 C2 C 0.630591570 1.043330210 0.367440230 C3 C 0.498129910 0.736804120 0.318982680 C4 C 0.538926430 0.713316110 0.317819860 C5 C 0.677150450 1.025820000 0.459291340 C6 C 0.653007070 0.802025590 0.392236010 C7 C 0.516513100 0.954624630 0.293027130 C8 C 0.726408950 0.914314470 0.467889910 C9 C 0.636183610 0.995198000 0.536795880 C10 C 0.482835200 0.901351470 0.302058230 C11 C 0.752775580 1.053196810 0.544622160 C12 C 0.685439790 0.936740430 0.468470940 C13 C 0.715068120 1.112352500 0.704809650 C14 C 0.571153750 0.847871210 0.393921970 C15 C 0.618244510 1.008917440 0.582877920 C16 C 0.562864960 0.936952050 0.384741950 C17 C 0.711117480 1.078861340 0.450967320 C18 C 0.846522420 1.186433520 0.731787190 C19 C 0.750470830 1.084070290 0.611347140 C20 C 0.829148270 1.201065590 0.779225900 C21 C 0.915799030 1.325970050 0.955891370 C22 C 0.790828920 1.228790410 0.874371340 C23 C 0.463189700 0.968540460 0.194883200 C24 C 0.588156610 1.065707820 0.276393620 C25 C 0.625114390 0.667470760 0.317248670 C26 C 0.500140100 0.570290400 0.235721890 N1 N 0.468937980 0.602911690 0.243998740 N2 N 0.689926600 0.774752780 0.388150980 N3 N 0.701891130 1.130639530 0.755804980 N4 N 0.922881430 1.302492020 0.899960150 N5 N 0.439308080 0.922053220 0.211232590 N6 N 0.660296180 1.093894810 0.355387410 O1 O 0.772304080 1.238139840 0.911896520 O2 O 1.001387960 1.416271200 1.061331710 O3 O 0.391368090 0.935568640 0.121880640 O4 O 0.620444000 1.113678590 0.271290040 O5 O 0.663397680 0.650636120 0.318756350 O6 O 0.434298420 0.472487820 0.169297920 H1 H 0.452938760 0.820043550 0.349035310 H2 H 0.409671990 0.667514990 0.261028880 H3 H 0.814569580 0.982363920 0.525143140 H4 H 0.394310260 0.832761520 0.244028450 H5 H 0.841479750 1.122174810 0.602482620 H6 H 0.530296530 0.940782680 0.526044670 H7 H 0.799214700 1.147614340 0.508152060 H8 H 0.935195550 1.255646820 0.790166440 H9 H 0.356622120 0.858115800 0.156892500 H10 H 0.742368130 1.158066020 0.408514520 H11 H 1.005785120 1.367328520 0.954812350 H12 H 0.620031820 1.067356480 0.703179160 H13 H 0.386336340 0.537954500 0.189742800 H14 H 0.772091740 0.837918030 0.441380680 #END data_TH5_02574 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.5675 _cell_length_b 12.0698 _cell_length_c 32.9034 _cell_angle_alpha 90.0 _cell_angle_beta 49.7967 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.130734910 0.951922420 0.423991370 C2 C 0.291398450 1.141524460 0.417221520 C3 C 0.154049410 0.925852910 0.335732180 C4 C 0.200878940 0.885873970 0.283384800 C5 C 0.250470090 0.975156690 0.402696960 C6 C 0.268003130 0.833898220 0.262508640 C7 C 0.224274070 1.193499330 0.438099300 C8 C 0.288368980 0.821850190 0.293957410 C9 C 0.119874810 0.848733940 0.455284850 C10 C 0.170008150 1.135651650 0.441233900 C11 C 0.254963060 0.855731110 0.385355780 C12 C 0.241823920 0.861551750 0.345581130 C13 C 0.052710050 0.710108200 0.523871200 C14 C 0.174577670 0.913619440 0.366495370 C15 C 0.053011240 0.805998540 0.499725720 C16 C 0.183225050 1.027226150 0.423611270 C17 C 0.304329590 1.031644530 0.399456630 C18 C 0.187327980 0.701999670 0.457956270 C19 C 0.187120420 0.796665970 0.434372330 C20 C 0.119833920 0.658136450 0.502997710 C21 C 0.053744030 0.512806660 0.572713250 C22 C -0.019787110 0.569741800 0.595580400 C23 C 0.263314100 1.367413460 0.454059110 C24 C 0.336850080 1.310479630 0.431183450 C25 C 0.298265860 0.802896280 0.175857760 C26 C 0.224736610 0.859841710 0.198725480 N1 N 0.182846500 0.896077760 0.250682810 N2 N 0.312875760 0.795395470 0.210242290 N3 N -0.013112350 0.663610500 0.568727250 N4 N 0.116917050 0.562935910 0.528293250 N5 N 0.213778770 1.302888550 0.455297890 N6 N 0.343804830 1.202203370 0.414859260 O1 O -0.079029340 0.534475170 0.634305690 O2 O 0.055760290 0.430096300 0.592381960 O3 O 0.250121000 1.461912370 0.469772910 O4 O 0.384925460 1.357549440 0.427832800 O5 O 0.340078850 0.767425910 0.130958880 O6 O 0.205293200 0.871824870 0.172876780 H1 H 0.078541150 0.992338940 0.440224960 H2 H 0.102207860 0.965956930 0.351510640 H3 H 0.340451810 0.781489890 0.277413830 H4 H 0.118236190 1.176653620 0.457460800 H5 H 0.307158410 0.815321730 0.369123200 H6 H 0.000740470 0.845592480 0.516199950 H7 H 0.356479050 0.992175030 0.383363930 H8 H 0.238979980 0.661131000 0.442114110 H9 H 0.165575630 1.341520330 0.470472750 H10 H 0.392549720 1.165771090 0.399876980 H11 H 0.164943570 0.524483520 0.513673070 H12 H -0.062029900 0.700227400 0.584257770 H13 H 0.134553370 0.933442540 0.265204670 H14 H 0.361523600 0.757681920 0.194614960 #END